Entering Gaussian System, Link 0=/cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/g16 Initial command: /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe "/scratch/determan/job_38592960/Gau-4118515.inp" -scrdir="/scratch/determan/job_38592960/" Entering Link 1 = /cm/shared/apps/spack/cpu/opt/spack/linux-centos8-zen/gcc-8.3.1/gaussian-16.C.01-po5bqktfeugvmjyga3v7eigbecnokxng/g16/l1.exe PID= 4118516. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 20-Apr-2025 ****************************************** %chk=e2_adz.chk %mem=64GB %nproc=32 Will use up to 32 processors via shared memory. ---------------------------------------------------------------------- #N B3LYP/aug-cc-pVDZ opt(TS,NoEigenTest,calcFC) freq SCRF=(PCM,Solvent =Water) ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,7=10,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,7=10,11=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; ----- clay2 ----- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C -6.99103 -0.92506 -0.66576 O -6.30697 -0.06839 0.25484 C -4.95244 0.05355 0.1392 C -4.17421 -0.60118 -0.82889 C -2.79077 -0.4057 -0.85318 C -2.1445 0.43768 0.06786 C -0.69057 0.6604 0.07967 C 0.22537 -0.22765 -0.47028 C 1.64878 -0.13938 -0.33188 C 2.3124 0.90729 0.3791 C 3.688 0.94511 0.49689 C 4.47205 -0.0652 -0.09894 C 3.85496 -1.11021 -0.81727 C 2.47871 -1.13797 -0.92777 H 2.00693 -1.9477 -1.48509 H 4.4674 -1.8816 -1.27714 N 5.8924 -0.02594 0.01904 O 6.57025 -0.92859 -0.51315 O 6.42444 0.90859 0.6523 H 4.1765 1.75074 1.0391 H 1.72857 1.70544 0.83253 H -0.1348 -1.02035 -1.12757 H -0.35273 1.33929 0.85595 C -2.95118 1.09046 1.02511 C -4.32791 0.90303 1.06888 H -4.93832 1.4092 1.81633 H -2.48464 1.75866 1.75052 H -2.2142 -0.92201 -1.61936 H -4.6291 -1.25947 -1.56472 H -8.04832 -0.86906 -0.39205 H -6.85907 -0.57815 -1.70056 H -6.64034 -1.96301 -0.57371 O -0.66856 2.53652 -1.08158 H -1.62404 2.64937 -1.18154 H -0.02573 -1.20625 0.84069 O -0.09108 -2.25117 2.09029 H -1.02773 -2.28015 2.32397 Add virtual bond connecting atoms O36 and H35 Dist= 3.08D+00. Add virtual bond connecting atoms H35 and C8 Dist= 3.13D+00. Add virtual bond connecting atoms O33 and C7 Dist= 4.17D+00. Add virtual bond connecting atoms O33 and H23 Dist= 4.35D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4315 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0936 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0994 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0995 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3649 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4041 calculate D2E/DX2 analytically ! ! R7 R(3,25) 1.4057 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3974 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0871 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4062 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0891 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4709 calculate D2E/DX2 analytically ! ! R13 R(6,24) 1.4118 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(7,23) 1.0852 calculate D2E/DX2 analytically ! ! R16 R(7,33) 2.2065 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4328 calculate D2E/DX2 analytically ! ! R18 R(8,22) 1.0909 calculate D2E/DX2 analytically ! ! R19 R(8,35) 1.6551 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.4288 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.4287 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.3812 calculate D2E/DX2 analytically ! ! R23 R(10,21) 1.0879 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.4108 calculate D2E/DX2 analytically ! ! R25 R(11,20) 1.087 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.4103 calculate D2E/DX2 analytically ! ! R27 R(12,17) 1.4258 calculate D2E/DX2 analytically ! ! R28 R(13,14) 1.381 calculate D2E/DX2 analytically ! ! R29 R(13,16) 1.087 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0903 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.248 calculate D2E/DX2 analytically ! ! R32 R(17,19) 1.248 calculate D2E/DX2 analytically ! ! R33 R(23,33) 2.2994 calculate D2E/DX2 analytically ! ! R34 R(24,25) 1.3901 calculate D2E/DX2 analytically ! ! R35 R(24,27) 1.091 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.0897 calculate D2E/DX2 analytically ! ! R37 R(33,34) 0.9673 calculate D2E/DX2 analytically ! ! R38 R(35,36) 1.6302 calculate D2E/DX2 analytically ! ! R39 R(36,37) 0.9658 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.6875 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.0465 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.0197 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.602 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.6195 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.7811 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.2415 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.5268 calculate D2E/DX2 analytically ! ! A9 A(2,3,25) 116.0313 calculate D2E/DX2 analytically ! ! A10 A(4,3,25) 119.4417 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.701 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 121.1407 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 119.1582 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.8386 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.0372 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 120.1218 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 123.3918 calculate D2E/DX2 analytically ! ! A18 A(5,6,24) 117.3116 calculate D2E/DX2 analytically ! ! A19 A(7,6,24) 119.2961 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 123.4847 calculate D2E/DX2 analytically ! ! A21 A(6,7,23) 114.0909 calculate D2E/DX2 analytically ! ! A22 A(6,7,33) 97.7224 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 118.5431 calculate D2E/DX2 analytically ! ! A24 A(8,7,33) 109.1837 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 125.2642 calculate D2E/DX2 analytically ! ! A26 A(7,8,22) 119.0335 calculate D2E/DX2 analytically ! ! A27 A(7,8,35) 87.9584 calculate D2E/DX2 analytically ! ! A28 A(9,8,22) 115.527 calculate D2E/DX2 analytically ! ! A29 A(9,8,35) 96.3517 calculate D2E/DX2 analytically ! ! A30 A(22,8,35) 89.8576 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 123.6834 calculate D2E/DX2 analytically ! ! A32 A(8,9,14) 119.587 calculate D2E/DX2 analytically ! ! A33 A(10,9,14) 116.7295 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 121.6749 calculate D2E/DX2 analytically ! ! A35 A(9,10,21) 119.7095 calculate D2E/DX2 analytically ! ! A36 A(11,10,21) 118.6117 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 119.8593 calculate D2E/DX2 analytically ! ! A38 A(10,11,20) 120.6912 calculate D2E/DX2 analytically ! ! A39 A(12,11,20) 119.448 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 120.1707 calculate D2E/DX2 analytically ! ! A41 A(11,12,17) 119.9306 calculate D2E/DX2 analytically ! ! A42 A(13,12,17) 119.8979 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 119.4545 calculate D2E/DX2 analytically ! ! A44 A(12,13,16) 119.6565 calculate D2E/DX2 analytically ! ! A45 A(14,13,16) 120.889 calculate D2E/DX2 analytically ! ! A46 A(9,14,13) 122.1076 calculate D2E/DX2 analytically ! ! A47 A(9,14,15) 118.7458 calculate D2E/DX2 analytically ! ! A48 A(13,14,15) 119.1464 calculate D2E/DX2 analytically ! ! A49 A(12,17,18) 119.0702 calculate D2E/DX2 analytically ! ! A50 A(12,17,19) 119.1638 calculate D2E/DX2 analytically ! ! A51 A(18,17,19) 121.766 calculate D2E/DX2 analytically ! ! A52 A(6,24,25) 121.6607 calculate D2E/DX2 analytically ! ! A53 A(6,24,27) 119.3182 calculate D2E/DX2 analytically ! ! A54 A(25,24,27) 119.0211 calculate D2E/DX2 analytically ! ! A55 A(3,25,24) 120.044 calculate D2E/DX2 analytically ! ! A56 A(3,25,26) 119.0435 calculate D2E/DX2 analytically ! ! A57 A(24,25,26) 120.9124 calculate D2E/DX2 analytically ! ! A58 A(7,33,34) 98.2636 calculate D2E/DX2 analytically ! ! A59 A(23,33,34) 106.4691 calculate D2E/DX2 analytically ! ! A60 A(35,36,37) 104.0976 calculate D2E/DX2 analytically ! ! A61 L(8,35,36,1,-1) 186.0798 calculate D2E/DX2 analytically ! ! A62 L(8,35,36,1,-2) 176.2044 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) -179.9079 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.1282 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.3058 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.2854 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,25) -179.8226 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.8365 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) 0.256 calculate D2E/DX2 analytically ! ! D8 D(25,3,4,5) 0.2749 calculate D2E/DX2 analytically ! ! D9 D(25,3,4,29) -179.6326 calculate D2E/DX2 analytically ! ! D10 D(2,3,25,24) -179.8542 calculate D2E/DX2 analytically ! ! D11 D(2,3,25,26) 0.0 calculate D2E/DX2 analytically ! ! D12 D(4,3,25,24) 0.0436 calculate D2E/DX2 analytically ! ! D13 D(4,3,25,26) 179.8979 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.1868 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) -179.6315 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) 179.7226 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) 0.2779 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 179.5372 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,24) -0.2143 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -1.0294 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,24) 179.2191 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -22.5082 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,23) -179.928 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,33) 96.6548 calculate D2E/DX2 analytically ! ! D25 D(24,6,7,8) 157.2386 calculate D2E/DX2 analytically ! ! D26 D(24,6,7,23) -0.1812 calculate D2E/DX2 analytically ! ! D27 D(24,6,7,33) -83.5984 calculate D2E/DX2 analytically ! ! D28 D(5,6,24,25) 0.5415 calculate D2E/DX2 analytically ! ! D29 D(5,6,24,27) -179.5173 calculate D2E/DX2 analytically ! ! D30 D(7,6,24,25) -179.2206 calculate D2E/DX2 analytically ! ! D31 D(7,6,24,27) 0.7206 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) -171.4974 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,22) 13.5427 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,35) -75.1605 calculate D2E/DX2 analytically ! ! D35 D(23,7,8,9) -15.015 calculate D2E/DX2 analytically ! ! D36 D(23,7,8,22) 170.0251 calculate D2E/DX2 analytically ! ! D37 D(23,7,8,35) 81.3219 calculate D2E/DX2 analytically ! ! D38 D(33,7,8,9) 74.8784 calculate D2E/DX2 analytically ! ! D39 D(33,7,8,22) -100.0815 calculate D2E/DX2 analytically ! ! D40 D(33,7,8,35) 171.2153 calculate D2E/DX2 analytically ! ! D41 D(6,7,33,34) 3.4762 calculate D2E/DX2 analytically ! ! D42 D(8,7,33,34) 133.0208 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,10) -1.3393 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,14) 178.7186 calculate D2E/DX2 analytically ! ! D45 D(22,8,9,10) 173.7777 calculate D2E/DX2 analytically ! ! D46 D(22,8,9,14) -6.1644 calculate D2E/DX2 analytically ! ! D47 D(35,8,9,10) -93.3341 calculate D2E/DX2 analytically ! ! D48 D(35,8,9,14) 86.7238 calculate D2E/DX2 analytically ! ! D49 D(7,8,36,37) 40.7222 calculate D2E/DX2 analytically ! ! D50 D(9,8,36,37) 166.1548 calculate D2E/DX2 analytically ! ! D51 D(22,8,36,37) -78.3063 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,11) 179.4034 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,21) -1.3358 calculate D2E/DX2 analytically ! ! D54 D(14,9,10,11) -0.653 calculate D2E/DX2 analytically ! ! D55 D(14,9,10,21) 178.6078 calculate D2E/DX2 analytically ! ! D56 D(8,9,14,13) -179.4329 calculate D2E/DX2 analytically ! ! D57 D(8,9,14,15) 0.431 calculate D2E/DX2 analytically ! ! D58 D(10,9,14,13) 0.6211 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,15) -179.5151 calculate D2E/DX2 analytically ! ! D60 D(9,10,11,12) 0.2612 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,20) 179.8184 calculate D2E/DX2 analytically ! ! D62 D(21,10,11,12) -179.0074 calculate D2E/DX2 analytically ! ! D63 D(21,10,11,20) 0.5497 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,13) 0.1965 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,17) 179.8529 calculate D2E/DX2 analytically ! ! D66 D(20,11,12,13) -179.3662 calculate D2E/DX2 analytically ! ! D67 D(20,11,12,17) 0.2902 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,14) -0.2296 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,16) 179.6983 calculate D2E/DX2 analytically ! ! D70 D(17,12,13,14) -179.8861 calculate D2E/DX2 analytically ! ! D71 D(17,12,13,16) 0.0418 calculate D2E/DX2 analytically ! ! D72 D(11,12,17,18) 179.9281 calculate D2E/DX2 analytically ! ! D73 D(11,12,17,19) -0.0025 calculate D2E/DX2 analytically ! ! D74 D(13,12,17,18) -0.4146 calculate D2E/DX2 analytically ! ! D75 D(13,12,17,19) 179.6549 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,9) -0.1946 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) 179.9421 calculate D2E/DX2 analytically ! ! D78 D(16,13,14,9) 179.8784 calculate D2E/DX2 analytically ! ! D79 D(16,13,14,15) 0.0151 calculate D2E/DX2 analytically ! ! D80 D(34,23,33,7) -76.1315 calculate D2E/DX2 analytically ! ! D81 D(6,24,25,3) -0.4637 calculate D2E/DX2 analytically ! ! D82 D(6,24,25,26) 179.6848 calculate D2E/DX2 analytically ! ! D83 D(27,24,25,3) 179.5949 calculate D2E/DX2 analytically ! ! D84 D(27,24,25,26) -0.2565 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 195 maximum allowed number of steps= 222. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991030 -0.925060 -0.665760 2 8 0 -6.306970 -0.068390 0.254840 3 6 0 -4.952440 0.053550 0.139200 4 6 0 -4.174210 -0.601180 -0.828890 5 6 0 -2.790770 -0.405700 -0.853180 6 6 0 -2.144500 0.437680 0.067860 7 6 0 -0.690570 0.660400 0.079670 8 6 0 0.225370 -0.227650 -0.470280 9 6 0 1.648780 -0.139380 -0.331880 10 6 0 2.312400 0.907290 0.379100 11 6 0 3.688000 0.945110 0.496890 12 6 0 4.472050 -0.065200 -0.098940 13 6 0 3.854960 -1.110210 -0.817270 14 6 0 2.478710 -1.137970 -0.927770 15 1 0 2.006930 -1.947700 -1.485090 16 1 0 4.467400 -1.881600 -1.277140 17 7 0 5.892400 -0.025940 0.019040 18 8 0 6.570250 -0.928590 -0.513150 19 8 0 6.424440 0.908590 0.652300 20 1 0 4.176500 1.750740 1.039100 21 1 0 1.728570 1.705440 0.832530 22 1 0 -0.134800 -1.020350 -1.127570 23 1 0 -0.352730 1.339290 0.855950 24 6 0 -2.951180 1.090460 1.025110 25 6 0 -4.327910 0.903030 1.068880 26 1 0 -4.938320 1.409200 1.816330 27 1 0 -2.484640 1.758660 1.750520 28 1 0 -2.214200 -0.922010 -1.619360 29 1 0 -4.629100 -1.259470 -1.564720 30 1 0 -8.048320 -0.869060 -0.392050 31 1 0 -6.859070 -0.578150 -1.700560 32 1 0 -6.640340 -1.963010 -0.573710 33 8 0 -0.668560 2.536520 -1.081580 34 1 0 -1.624040 2.649370 -1.181540 35 1 0 -0.025730 -1.206250 0.840690 36 8 0 -0.091080 -2.251170 2.090290 37 1 0 -1.027730 -2.280150 2.323970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431547 0.000000 3 C 2.400310 1.364915 0.000000 4 C 2.840068 2.450918 1.404105 0.000000 5 C 4.236395 3.702047 2.422508 1.397394 0.000000 6 C 5.087643 4.197288 2.834991 2.450125 1.406154 7 C 6.539507 5.666195 4.305270 3.814815 2.533302 8 C 7.252656 6.574392 5.221135 4.429947 3.045557 9 C 8.681883 7.977671 6.620819 5.862379 4.477978 10 C 9.539552 8.675306 7.318765 6.768370 5.411543 11 C 10.903714 10.049139 8.693677 8.121764 6.754394 12 C 11.509251 10.784825 9.428246 8.693556 7.309813 13 C 10.848628 10.271301 8.935293 8.045298 6.683064 14 C 9.475756 8.929207 7.601325 6.675273 5.320639 15 H 9.092875 8.699431 7.421331 6.360048 5.078878 16 H 11.514529 11.032758 9.720299 8.747447 7.418831 17 N 12.932909 12.201723 10.845797 10.118623 8.735126 18 O 13.562139 12.928749 11.582856 10.754083 9.381776 19 O 13.604205 12.775025 11.420498 10.807623 9.429418 20 H 11.609487 10.668994 9.328870 8.874417 7.534840 21 H 9.230159 8.249249 6.917033 6.551612 5.265260 22 H 6.872426 6.396325 5.095844 4.072069 2.739938 23 H 7.177040 6.147835 4.829512 4.605195 3.451109 24 C 4.820970 3.632847 2.421789 2.791911 2.406699 25 C 3.666483 2.350106 1.405688 2.426479 2.787452 26 H 3.977833 2.548475 2.156560 3.409205 3.877127 27 H 5.774800 4.492814 3.404965 3.882892 3.399621 28 H 4.871085 4.581709 3.397383 2.137619 1.089055 29 H 2.549249 2.746765 2.175296 1.087068 2.148178 30 H 1.093579 2.022829 3.273822 3.907853 5.298035 31 H 1.099350 2.094817 2.723784 2.822908 4.159189 32 H 1.099453 2.094568 2.724658 2.828691 4.162032 33 O 7.220046 6.353207 5.099713 4.711539 3.634914 34 H 6.468938 5.601718 4.422769 4.146541 3.286721 35 H 7.131891 6.410298 5.133386 4.512593 3.339988 36 O 7.547429 6.838910 5.722876 5.283562 4.399784 37 H 6.807033 6.086342 5.061889 4.760231 4.088539 6 7 8 9 10 6 C 0.000000 7 C 1.470937 0.000000 8 C 2.519631 1.389253 0.000000 9 C 3.857689 2.506308 1.432844 0.000000 10 C 4.492367 3.027943 2.522941 1.428776 0.000000 11 C 5.870231 4.407608 3.781612 2.453853 1.381152 12 C 6.637729 5.216420 4.265979 2.833834 2.416267 13 C 6.258829 4.959980 3.751431 2.458728 2.807329 14 C 4.984779 3.780662 2.472958 1.428653 2.432829 15 H 5.033494 4.065362 2.676260 2.174439 3.423373 16 H 7.134795 5.908244 4.624002 3.445790 3.894235 17 N 8.050409 6.618930 5.691691 4.259615 3.717117 18 O 8.840313 7.456261 6.383624 4.987643 4.721848 19 O 8.601747 7.142330 6.401539 4.987362 4.121106 20 H 6.528589 5.079145 4.669441 3.441149 2.149855 21 H 4.146397 2.740647 2.773763 2.183020 1.087888 22 H 2.755685 2.142715 1.090929 2.142519 3.460439 23 H 2.155093 1.085190 2.132695 2.757435 2.741702 24 C 1.411801 2.487803 3.750210 4.951117 5.306237 25 C 2.446604 3.777254 4.937591 6.226522 6.676042 26 H 3.436048 4.649739 5.879758 7.099492 7.408811 27 H 2.166109 2.686373 4.027597 5.002410 5.061345 28 H 2.168024 2.777080 2.784605 4.146412 5.275442 29 H 3.423284 4.679951 5.082158 6.495096 7.527131 30 H 6.064172 7.529824 8.298884 9.724701 10.540143 31 H 5.136768 6.538625 7.199009 8.628402 9.520892 32 H 5.136877 6.535208 7.082383 8.490796 9.449763 33 O 2.811537 2.206539 2.968743 3.618364 3.697851 34 H 2.592962 2.533381 3.493344 4.382967 4.578864 35 H 2.790871 2.122627 1.655099 2.305887 3.185431 36 O 3.941658 3.588763 3.278916 3.654268 4.322124 37 H 3.704566 3.714484 3.686577 4.335913 5.009866 11 12 13 14 15 11 C 0.000000 12 C 1.410842 0.000000 13 C 2.445247 1.410264 0.000000 14 C 2.798439 2.410643 1.380958 0.000000 15 H 3.888778 3.397357 2.136022 1.090342 0.000000 16 H 3.427089 2.165060 1.087017 2.151728 2.470127 17 N 2.455740 1.425782 2.454836 3.712996 4.588294 18 O 3.583057 2.306394 2.738298 4.117821 4.775682 19 O 2.741093 2.307478 3.582934 4.717395 5.678136 20 H 1.087044 2.163359 3.425570 3.885320 4.975643 21 H 2.128408 3.395510 3.895030 3.427294 4.335237 22 H 4.595183 4.815959 4.002817 2.623774 2.361103 23 H 4.075758 5.114969 5.148240 4.163595 4.674694 24 C 6.661746 7.596274 7.386532 6.185737 6.333591 25 C 8.036402 8.929757 8.635396 7.381217 7.401326 26 H 8.738976 9.715821 9.518668 8.308459 8.390748 27 H 6.350979 7.425800 7.417175 6.340232 6.661867 28 H 6.542218 6.910263 6.124824 4.748509 4.346033 29 H 8.847856 9.295468 8.518230 7.137327 6.672098 30 H 11.908931 12.549572 11.913314 10.544082 10.171836 31 H 10.880707 11.455243 10.763537 9.386412 8.973742 32 H 10.783226 11.283275 10.532707 9.163139 8.695178 33 O 4.899364 5.844690 5.816419 4.840542 5.237299 34 H 5.825753 6.760416 6.654816 5.589356 5.865930 35 H 4.305617 4.734440 4.221115 3.066648 3.176587 36 O 5.199671 5.513016 5.032586 4.117247 4.156571 37 H 5.998219 6.405004 5.922568 4.916656 4.881457 16 17 18 19 20 16 H 0.000000 17 N 2.674730 0.000000 18 O 2.431848 1.247992 0.000000 19 O 3.916364 1.247971 2.180542 0.000000 20 H 4.317810 2.672345 3.913864 2.431474 0.000000 21 H 4.981842 4.582240 5.673697 4.766408 2.457048 22 H 4.684482 6.215360 6.733768 7.064869 5.564235 23 H 6.177205 6.447164 7.412514 6.793895 4.551567 24 C 8.316780 8.970364 9.853955 9.384792 7.158211 25 C 9.519215 10.316001 11.163671 10.760418 8.546607 26 H 10.433911 11.072234 11.972423 11.433193 9.154271 27 H 8.411247 8.738285 9.712700 9.016674 6.699027 28 H 6.758824 8.318910 8.853830 9.117984 7.419707 29 H 9.122284 10.711296 11.253476 11.480262 9.663324 30 H 12.587767 13.972241 14.619193 14.618874 12.584028 31 H 11.409084 12.878740 13.486267 13.571956 11.606605 32 H 11.130289 12.695399 13.251165 13.432709 11.549767 33 O 6.777619 7.129079 8.045525 7.481119 5.346900 34 H 7.592396 8.068181 8.966322 8.436309 6.275750 35 H 5.012935 6.090361 6.739208 6.790636 5.142168 36 O 5.679428 6.711465 7.273269 7.382676 5.944117 37 H 6.582043 7.634289 8.222242 8.276314 6.706935 21 22 23 24 25 21 H 0.000000 22 H 3.839801 0.000000 23 H 2.113392 3.090266 0.000000 24 C 4.723912 4.125718 2.615812 0.000000 25 C 6.113974 5.109399 4.004712 1.390119 0.000000 26 H 6.745594 6.135394 4.685601 2.162487 1.089720 27 H 4.312386 4.639833 2.349716 1.091041 2.143451 28 H 5.334856 2.139026 3.834802 3.403880 3.876232 29 H 7.413330 4.521837 5.558825 3.878763 3.420960 30 H 10.184067 7.949068 8.102865 5.641710 4.372193 31 H 9.240070 6.763111 7.248778 5.048281 4.033666 32 H 9.245198 6.596773 7.244526 5.048743 4.032322 33 O 3.178167 3.596990 2.299376 3.426308 4.547924 34 H 4.023366 3.960757 2.735673 3.010117 3.927468 35 H 3.399349 1.980026 2.566503 3.723862 4.796862 36 O 4.532974 3.445497 3.805714 4.525624 5.379868 37 H 5.070159 3.781210 3.963717 4.092396 4.753848 26 27 28 29 30 26 H 0.000000 27 H 2.479314 0.000000 28 H 4.965817 4.314536 0.000000 29 H 4.318439 4.969772 2.438977 0.000000 30 H 4.442917 6.515371 5.962051 3.635745 0.000000 31 H 4.472958 6.042042 4.658288 2.335683 1.791966 32 H 4.470007 6.043403 4.665595 2.349927 1.792243 33 O 5.282006 3.453115 3.826178 5.507163 8.156855 34 H 4.637855 3.182919 3.646194 4.945325 7.367090 35 H 5.650309 3.957868 3.304851 5.194213 8.123749 36 O 6.080222 4.682233 4.476138 5.910685 8.449255 37 H 5.400159 4.331676 4.336140 5.397552 7.658761 31 32 33 34 35 31 H 0.000000 32 H 1.798741 0.000000 33 O 6.957494 7.494388 0.000000 34 H 6.171856 6.841548 0.967300 0.000000 35 H 7.317581 6.806341 4.256369 4.637867 0.000000 36 O 7.935693 7.076209 5.772020 6.088524 1.630223 37 H 7.286849 6.324438 5.909914 6.078187 2.087435 36 37 36 O 0.000000 37 H 0.965795 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991141 -0.937418 -0.648383 2 8 0 -6.307081 -0.067207 0.259428 3 6 0 -4.952555 0.053029 0.141976 4 6 0 -4.174329 -0.615943 -0.816330 5 6 0 -2.790892 -0.420823 -0.843531 6 6 0 -2.144622 0.436105 0.064918 7 6 0 -0.690695 0.658998 0.073409 8 6 0 0.225251 -0.237079 -0.463353 9 6 0 1.648661 -0.146748 -0.326296 10 6 0 2.312275 0.910339 0.369107 11 6 0 3.687876 0.949919 0.486304 12 6 0 4.471933 -0.069085 -0.094521 13 6 0 3.854849 -1.124621 -0.797298 14 6 0 2.478598 -1.154034 -0.907355 15 1 0 2.006823 -1.971931 -1.452624 16 1 0 4.467295 -1.902722 -1.245711 17 7 0 5.892285 -0.028062 0.022844 18 8 0 6.570141 -0.938478 -0.495940 19 8 0 6.424319 0.915746 0.642197 20 1 0 4.176372 1.763493 1.016525 21 1 0 1.728439 1.715103 0.810685 22 1 0 -0.134917 -1.039425 -1.108835 23 1 0 -0.352855 1.349307 0.839552 24 6 0 -2.951298 1.102967 1.012414 25 6 0 -4.328025 0.916184 1.058974 26 1 0 -4.938432 1.433350 1.798861 27 1 0 -2.484758 1.781836 1.727850 28 1 0 -2.214325 -0.948406 -1.601995 29 1 0 -4.629219 -1.285058 -1.542331 30 1 0 -8.048428 -0.877390 -0.375516 31 1 0 -6.859202 -0.605857 -1.688205 32 1 0 -6.640434 -1.973886 -0.540988 33 8 0 -0.668732 2.517728 -1.115479 34 1 0 -1.624215 2.629072 -1.217084 35 1 0 -0.025815 -1.196175 0.861959 36 8 0 -0.091130 -2.222489 2.126887 37 1 0 -1.027776 -2.248022 2.360984 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9017066 0.0958336 0.0932144 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1522.8397562077 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.36D-06 NBF= 627 NBsUse= 625 1.00D-06 EigRej= 9.71D-07 NBFU= 625 ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 27000000. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 2503 488. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 878. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2597 144. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02906 SCF Done: E(RB3LYP) = -1012.16824842 A.U. after 18 cycles NFock= 18 Conv=0.79D-08 -V/T= 2.0066 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 625 NBasis= 627 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 625 NOA= 77 NOB= 77 NVA= 548 NVB= 548 **** Warning!!: The largest alpha MO coefficient is 0.10769356D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 108 vectors produced by pass 0 Test12= 4.22D-14 1.00D-09 XBig12= 1.03D+00 2.20D-01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.22D-14 1.00D-09 XBig12= 2.66D-01 1.57D-01. 108 vectors produced by pass 2 Test12= 4.22D-14 1.00D-09 XBig12= 1.61D-03 7.52D-03. 108 vectors produced by pass 3 Test12= 4.22D-14 1.00D-09 XBig12= 1.07D-05 5.12D-04. 108 vectors produced by pass 4 Test12= 4.22D-14 1.00D-09 XBig12= 2.60D-08 1.56D-05. 107 vectors produced by pass 5 Test12= 4.22D-14 1.00D-09 XBig12= 4.26D-11 5.23D-07. 53 vectors produced by pass 6 Test12= 4.22D-14 1.00D-09 XBig12= 6.04D-14 1.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.22D-15 Solved reduced A of dimension 700 with 114 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19124 -19.18296 -19.18291 -19.09730 -19.07241 Alpha occ. eigenvalues -- -14.57031 -10.26272 -10.24802 -10.24306 -10.24075 Alpha occ. eigenvalues -- -10.22936 -10.21680 -10.21654 -10.20621 -10.20608 Alpha occ. eigenvalues -- -10.20572 -10.20452 -10.20364 -10.20324 -10.19925 Alpha occ. eigenvalues -- -10.19692 -1.22382 -1.07951 -1.04833 -0.89906 Alpha occ. eigenvalues -- -0.89366 -0.88422 -0.86911 -0.83836 -0.80019 Alpha occ. eigenvalues -- -0.77226 -0.76463 -0.75968 -0.71923 -0.68786 Alpha occ. eigenvalues -- -0.64188 -0.62944 -0.61776 -0.59506 -0.57218 Alpha occ. eigenvalues -- -0.56443 -0.54340 -0.53490 -0.52552 -0.51601 Alpha occ. eigenvalues -- -0.49590 -0.48373 -0.47486 -0.46628 -0.45790 Alpha occ. eigenvalues -- -0.45343 -0.44150 -0.43598 -0.42812 -0.42165 Alpha occ. eigenvalues -- -0.40555 -0.39972 -0.39510 -0.38944 -0.37812 Alpha occ. eigenvalues -- -0.37330 -0.36752 -0.36007 -0.35536 -0.33806 Alpha occ. eigenvalues -- -0.33219 -0.32571 -0.32133 -0.29887 -0.28562 Alpha occ. eigenvalues -- -0.28095 -0.27865 -0.26974 -0.25220 -0.23311 Alpha occ. eigenvalues -- -0.22517 -0.21095 Alpha virt. eigenvalues -- -0.11018 -0.06092 -0.03004 -0.02633 -0.02266 Alpha virt. eigenvalues -- -0.00732 -0.00207 0.00295 0.00602 0.01037 Alpha virt. eigenvalues -- 0.01487 0.01556 0.02482 0.02745 0.02872 Alpha virt. eigenvalues -- 0.03272 0.03689 0.04491 0.04606 0.04758 Alpha virt. eigenvalues -- 0.05411 0.05826 0.06394 0.06794 0.07095 Alpha virt. eigenvalues -- 0.07634 0.07746 0.08315 0.08392 0.08618 Alpha virt. eigenvalues -- 0.08849 0.09117 0.09284 0.09586 0.09672 Alpha virt. eigenvalues -- 0.09856 0.10133 0.10584 0.10825 0.11034 Alpha virt. eigenvalues -- 0.11153 0.11566 0.11794 0.11963 0.12040 Alpha virt. eigenvalues -- 0.12509 0.12774 0.12933 0.13112 0.13301 Alpha virt. eigenvalues -- 0.13476 0.13864 0.14015 0.14422 0.14546 Alpha virt. eigenvalues -- 0.14662 0.14924 0.15311 0.15629 0.15755 Alpha virt. eigenvalues -- 0.16219 0.16573 0.16701 0.17049 0.17544 Alpha virt. eigenvalues -- 0.18086 0.18204 0.18488 0.18696 0.19061 Alpha virt. eigenvalues -- 0.19244 0.19555 0.19915 0.20508 0.20605 Alpha virt. eigenvalues -- 0.21050 0.21636 0.21839 0.21959 0.22035 Alpha virt. eigenvalues -- 0.22601 0.22957 0.23250 0.23394 0.23729 Alpha virt. eigenvalues -- 0.23914 0.24134 0.24452 0.24659 0.24940 Alpha virt. eigenvalues -- 0.25073 0.25447 0.25663 0.25853 0.25983 Alpha virt. eigenvalues -- 0.26048 0.26336 0.26785 0.27057 0.27354 Alpha virt. eigenvalues -- 0.27642 0.27950 0.28158 0.28284 0.28543 Alpha virt. eigenvalues -- 0.28730 0.29052 0.29177 0.29686 0.29908 Alpha virt. eigenvalues -- 0.30124 0.30518 0.30773 0.31106 0.31213 Alpha virt. eigenvalues -- 0.31626 0.31922 0.32105 0.32282 0.32523 Alpha virt. eigenvalues -- 0.32835 0.33159 0.33537 0.33627 0.33976 Alpha virt. eigenvalues -- 0.34428 0.34840 0.35244 0.35326 0.35681 Alpha virt. eigenvalues -- 0.36284 0.36433 0.37037 0.37577 0.38196 Alpha virt. eigenvalues -- 0.38567 0.38805 0.38974 0.39743 0.40040 Alpha virt. eigenvalues -- 0.40539 0.40895 0.41096 0.41205 0.41746 Alpha virt. eigenvalues -- 0.42209 0.42428 0.42548 0.42827 0.43183 Alpha virt. eigenvalues -- 0.43497 0.43625 0.44361 0.44801 0.45236 Alpha virt. eigenvalues -- 0.45457 0.46275 0.46412 0.46947 0.47399 Alpha virt. eigenvalues -- 0.47618 0.48255 0.48881 0.49414 0.49586 Alpha virt. eigenvalues -- 0.50638 0.51230 0.51556 0.51654 0.51923 Alpha virt. eigenvalues -- 0.52294 0.52597 0.52625 0.53432 0.53651 Alpha virt. eigenvalues -- 0.54141 0.54646 0.55035 0.55391 0.55528 Alpha virt. eigenvalues -- 0.55903 0.56432 0.57292 0.57551 0.57700 Alpha virt. eigenvalues -- 0.58308 0.58675 0.58905 0.59395 0.59594 Alpha virt. eigenvalues -- 0.59656 0.60066 0.60530 0.61354 0.61616 Alpha virt. eigenvalues -- 0.61770 0.61869 0.62322 0.62420 0.63031 Alpha virt. eigenvalues -- 0.63300 0.63648 0.63811 0.63983 0.64492 Alpha virt. eigenvalues -- 0.64863 0.65155 0.65446 0.65866 0.66230 Alpha virt. eigenvalues -- 0.66502 0.66792 0.67383 0.67683 0.67856 Alpha virt. eigenvalues -- 0.68336 0.68756 0.69490 0.69938 0.70430 Alpha virt. eigenvalues -- 0.70768 0.71734 0.71811 0.72398 0.72788 Alpha virt. eigenvalues -- 0.73144 0.73566 0.73724 0.74013 0.74116 Alpha virt. eigenvalues -- 0.74785 0.74897 0.75386 0.75587 0.76035 Alpha virt. eigenvalues -- 0.76890 0.77355 0.77710 0.78113 0.78372 Alpha virt. eigenvalues -- 0.78440 0.78946 0.79391 0.79735 0.80514 Alpha virt. eigenvalues -- 0.81052 0.81617 0.82735 0.82840 0.83332 Alpha virt. eigenvalues -- 0.84369 0.84620 0.85079 0.85475 0.85889 Alpha virt. eigenvalues -- 0.86602 0.87074 0.87904 0.87991 0.88858 Alpha virt. eigenvalues -- 0.89638 0.90070 0.90440 0.90887 0.91085 Alpha virt. eigenvalues -- 0.92254 0.93448 0.94321 0.94720 0.96608 Alpha virt. eigenvalues -- 0.96841 0.97899 0.98130 0.98970 0.99566 Alpha virt. eigenvalues -- 1.00494 1.00945 1.01614 1.02153 1.03240 Alpha virt. eigenvalues -- 1.03916 1.03996 1.04792 1.04851 1.05400 Alpha virt. eigenvalues -- 1.06067 1.06554 1.07499 1.07865 1.08285 Alpha virt. eigenvalues -- 1.09095 1.09595 1.10798 1.11673 1.12011 Alpha virt. eigenvalues -- 1.12841 1.13001 1.14291 1.14774 1.15451 Alpha virt. eigenvalues -- 1.16298 1.17328 1.17778 1.18821 1.19267 Alpha virt. eigenvalues -- 1.20753 1.20923 1.21970 1.22393 1.23146 Alpha virt. eigenvalues -- 1.24103 1.24518 1.25000 1.26563 1.27145 Alpha virt. eigenvalues -- 1.28536 1.29224 1.29837 1.30221 1.31247 Alpha virt. eigenvalues -- 1.31795 1.32628 1.33258 1.33493 1.34312 Alpha virt. eigenvalues -- 1.34957 1.36091 1.36404 1.36849 1.37283 Alpha virt. eigenvalues -- 1.38159 1.38288 1.39237 1.39548 1.39767 Alpha virt. eigenvalues -- 1.40579 1.41682 1.41879 1.42173 1.43188 Alpha virt. eigenvalues -- 1.43910 1.44513 1.45829 1.46301 1.46635 Alpha virt. eigenvalues -- 1.47451 1.48087 1.48314 1.49009 1.49938 Alpha virt. eigenvalues -- 1.50148 1.50544 1.51285 1.51414 1.51700 Alpha virt. eigenvalues -- 1.52012 1.52168 1.53581 1.54069 1.55178 Alpha virt. eigenvalues -- 1.55536 1.56282 1.57342 1.57658 1.58500 Alpha virt. eigenvalues -- 1.59215 1.59881 1.60532 1.60905 1.62116 Alpha virt. eigenvalues -- 1.62702 1.63288 1.63761 1.64276 1.65148 Alpha virt. eigenvalues -- 1.65533 1.66394 1.66536 1.67535 1.68626 Alpha virt. eigenvalues -- 1.68939 1.69718 1.69846 1.70306 1.70876 Alpha virt. eigenvalues -- 1.71632 1.72137 1.73391 1.73659 1.73981 Alpha virt. eigenvalues -- 1.74686 1.75055 1.76205 1.76722 1.77508 Alpha virt. eigenvalues -- 1.79107 1.79577 1.82142 1.82265 1.83511 Alpha virt. eigenvalues -- 1.83907 1.84283 1.84641 1.85659 1.86453 Alpha virt. eigenvalues -- 1.86800 1.88384 1.88787 1.89221 1.89636 Alpha virt. eigenvalues -- 1.90393 1.90685 1.91005 1.91508 1.92456 Alpha virt. eigenvalues -- 1.93096 1.94127 1.94664 1.96382 1.96907 Alpha virt. eigenvalues -- 1.97366 1.97900 1.98226 1.99998 2.00316 Alpha virt. eigenvalues -- 2.00477 2.01278 2.01681 2.01989 2.03530 Alpha virt. eigenvalues -- 2.04028 2.04373 2.04660 2.05161 2.06388 Alpha virt. eigenvalues -- 2.07822 2.08465 2.08803 2.09435 2.09875 Alpha virt. eigenvalues -- 2.10088 2.11313 2.11904 2.13082 2.13930 Alpha virt. eigenvalues -- 2.14390 2.16544 2.16966 2.17150 2.17661 Alpha virt. eigenvalues -- 2.20295 2.20920 2.21365 2.22064 2.23808 Alpha virt. eigenvalues -- 2.24306 2.24545 2.26136 2.27036 2.28587 Alpha virt. eigenvalues -- 2.29039 2.29628 2.30713 2.32128 2.33592 Alpha virt. eigenvalues -- 2.34695 2.35592 2.36852 2.37410 2.38701 Alpha virt. eigenvalues -- 2.39106 2.40282 2.41522 2.42069 2.43865 Alpha virt. eigenvalues -- 2.44873 2.49208 2.50358 2.53597 2.54069 Alpha virt. eigenvalues -- 2.54866 2.56481 2.56709 2.57993 2.60751 Alpha virt. eigenvalues -- 2.61611 2.62272 2.62888 2.66188 2.67540 Alpha virt. eigenvalues -- 2.68185 2.71627 2.74838 2.75545 2.77389 Alpha virt. eigenvalues -- 2.77482 2.78261 2.80971 2.82537 2.85827 Alpha virt. eigenvalues -- 2.86882 2.90409 2.91612 2.99436 3.00603 Alpha virt. eigenvalues -- 3.01630 3.04980 3.07338 3.11379 3.18781 Alpha virt. eigenvalues -- 3.27900 3.28852 3.29076 3.29632 3.32408 Alpha virt. eigenvalues -- 3.33446 3.36332 3.36623 3.38248 3.39032 Alpha virt. eigenvalues -- 3.40053 3.40424 3.41657 3.42489 3.43696 Alpha virt. eigenvalues -- 3.46078 3.47025 3.47722 3.49752 3.50290 Alpha virt. eigenvalues -- 3.51247 3.51750 3.52530 3.55689 3.58247 Alpha virt. eigenvalues -- 3.59637 3.60277 3.66777 3.77574 3.77989 Alpha virt. eigenvalues -- 3.79692 3.83435 3.89142 3.97412 4.01599 Alpha virt. eigenvalues -- 4.13857 4.54232 4.66423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095666 0.180229 0.120971 0.045870 -0.055450 -0.210127 2 O 0.180229 9.432879 -1.239111 0.939117 0.036883 0.210250 3 C 0.120971 -1.239111 18.097225 -4.200541 -0.179970 -6.583085 4 C 0.045870 0.939117 -4.200541 21.762720 -1.993816 -3.190996 5 C -0.055450 0.036883 -0.179970 -1.993816 33.121096 -8.498870 6 C -0.210127 0.210250 -6.583085 -3.190996 -8.498870 28.977542 7 C 0.012707 -0.049062 -0.630698 1.943568 0.196103 -4.553383 8 C -0.002771 0.007861 0.611268 -3.373328 -3.529522 3.516802 9 C -0.003881 0.001885 -0.424600 0.922358 0.387154 -0.268895 10 C 0.001769 -0.000786 0.203473 -0.538682 -1.156749 -0.255089 11 C 0.000300 -0.000050 0.051521 -0.064131 -0.323285 0.830755 12 C -0.000028 0.000002 0.000136 0.011057 0.014921 -0.258258 13 C -0.000075 -0.000013 -0.003356 0.089763 0.257081 -0.137759 14 C -0.001657 0.000008 -0.104602 0.294986 0.695614 -1.659333 15 H -0.000105 0.000014 -0.008665 0.022326 0.018539 -0.043787 16 H 0.000004 -0.000000 0.000350 0.000073 0.000511 0.002060 17 N 0.000000 0.000000 0.000032 -0.000291 -0.000874 0.007491 18 O 0.000000 -0.000000 -0.000000 0.000021 0.000102 -0.000004 19 O -0.000000 0.000000 -0.000001 0.000000 -0.000034 -0.000309 20 H 0.000003 -0.000000 -0.000276 0.000808 -0.002131 -0.002699 21 H -0.000134 -0.000171 0.013208 0.003546 0.120174 0.461318 22 H -0.001921 0.001287 0.034423 0.363022 1.468656 -1.535237 23 H -0.000725 0.005472 -0.035762 -0.193944 -1.607780 -0.707407 24 C 0.382008 -0.218830 4.888250 -5.803444 -5.634426 -5.893347 25 C -0.517198 -0.106435 -6.262020 0.830001 -5.084111 1.675499 26 H 0.058347 -0.090251 1.330935 -0.227770 0.148638 -0.815121 27 H -0.011539 -0.021027 -0.789640 0.001842 0.426755 0.883409 28 H 0.041100 -0.000367 -0.582819 0.439102 -4.058024 1.861892 29 H -0.073308 -0.169522 1.350620 -3.110702 0.543068 -0.526334 30 H 0.118559 -0.464489 0.567942 -0.338609 -0.078234 0.019424 31 H 0.281384 0.113343 -0.240121 0.157001 0.121474 -0.010552 32 H 0.275582 0.109506 -0.210179 0.200539 -0.014021 -0.028024 33 O -0.000193 0.000045 0.013812 -0.067649 -0.165517 -0.099293 34 H 0.000052 0.000276 -0.016806 0.036251 0.052753 0.018368 35 H 0.000611 -0.000272 0.002899 -0.022659 -0.084965 0.072469 36 O -0.000021 -0.000005 -0.001449 -0.003605 -0.003724 -0.061486 37 H -0.000270 0.000170 -0.001186 -0.006778 -0.024537 0.034611 7 8 9 10 11 12 1 C 0.012707 -0.002771 -0.003881 0.001769 0.000300 -0.000028 2 O -0.049062 0.007861 0.001885 -0.000786 -0.000050 0.000002 3 C -0.630698 0.611268 -0.424600 0.203473 0.051521 0.000136 4 C 1.943568 -3.373328 0.922358 -0.538682 -0.064131 0.011057 5 C 0.196103 -3.529522 0.387154 -1.156749 -0.323285 0.014921 6 C -4.553383 3.516802 -0.268895 -0.255089 0.830755 -0.258258 7 C 26.204910 -10.063446 0.803315 -1.365333 -2.338629 0.247568 8 C -10.063446 36.140203 -9.497572 -0.648660 1.840291 -0.340893 9 C 0.803315 -9.497572 31.212029 -12.109161 3.426790 -7.862507 10 C -1.365333 -0.648660 -12.109161 34.171415 -11.255113 5.353695 11 C -2.338629 1.840291 3.426790 -11.255113 25.193844 -7.604840 12 C 0.247568 -0.340893 -7.862507 5.353695 -7.604840 16.362760 13 C 0.069663 -1.678970 5.240292 -7.645364 5.000918 -7.251666 14 C 1.819665 -7.666076 -9.795118 2.590042 -8.387270 6.610525 15 H 0.195492 0.083019 1.551670 -0.252303 0.200741 -0.736621 16 H -0.008731 0.073129 -0.712739 0.211170 -0.271629 1.057191 17 N 0.004363 0.008793 0.426795 -0.321487 0.315206 -0.697893 18 O -0.001652 -0.002626 0.017770 -0.109556 0.069945 0.065403 19 O -0.000442 -0.003561 0.059252 -0.068318 0.124818 0.012648 20 H 0.054540 -0.026430 -0.785837 1.585965 -3.083314 1.366276 21 H -0.223840 0.244165 1.474930 -4.384419 1.699457 -0.747518 22 H 0.789566 -5.159001 1.139722 -0.681306 -0.289567 0.157311 23 H -2.913940 1.266447 -0.498745 0.863209 0.066706 0.058633 24 C -5.629627 3.677683 -2.027861 1.301395 0.262269 0.028161 25 C 0.252114 -0.735470 0.395410 -0.110861 -0.043404 0.005979 26 H 0.162798 -0.030523 0.013323 -0.001823 -0.003090 -0.000077 27 H 0.456129 -0.017197 0.057566 -0.085665 0.004045 -0.005697 28 H 0.090935 0.243045 0.078940 0.053718 0.031242 -0.011720 29 H 0.060298 -0.037276 0.020234 -0.012403 -0.003301 0.000877 30 H 0.003099 -0.001188 -0.000011 -0.000094 0.000001 -0.000001 31 H -0.010390 0.005950 -0.001390 0.000847 0.000128 -0.000013 32 H -0.001073 0.000104 -0.000482 0.000527 0.000096 -0.000016 33 O -0.127398 0.302216 -0.221064 0.101531 0.058353 0.000405 34 H 0.219048 -0.135421 0.055052 -0.019031 -0.002266 -0.002910 35 H -0.078329 0.160415 0.073611 -0.151219 0.081831 -0.054149 36 O 0.019350 -0.011627 -0.106520 0.022169 -0.020323 0.008004 37 H -0.013449 0.009164 0.005128 0.003157 -0.003286 0.001872 13 14 15 16 17 18 1 C -0.000075 -0.001657 -0.000105 0.000004 0.000000 0.000000 2 O -0.000013 0.000008 0.000014 -0.000000 0.000000 -0.000000 3 C -0.003356 -0.104602 -0.008665 0.000350 0.000032 -0.000000 4 C 0.089763 0.294986 0.022326 0.000073 -0.000291 0.000021 5 C 0.257081 0.695614 0.018539 0.000511 -0.000874 0.000102 6 C -0.137759 -1.659333 -0.043787 0.002060 0.007491 -0.000004 7 C 0.069663 1.819665 0.195492 -0.008731 0.004363 -0.001652 8 C -1.678970 -7.666076 0.083019 0.073129 0.008793 -0.002626 9 C 5.240292 -9.795118 1.551670 -0.712739 0.426795 0.017770 10 C -7.645364 2.590042 -0.252303 0.211170 -0.321487 -0.109556 11 C 5.000918 -8.387270 0.200741 -0.271629 0.315206 0.069945 12 C -7.251666 6.610525 -0.736621 1.057191 -0.697893 0.065403 13 C 25.365818 -13.445802 2.169501 -2.961306 0.277609 0.148910 14 C -13.445802 37.018873 -4.438383 1.847265 -0.613464 -0.086092 15 H 2.169501 -4.438383 4.142013 -0.325085 0.039178 -0.006193 16 H -2.961306 1.847265 -0.325085 3.161969 -0.115409 -0.038518 17 N 0.277609 -0.613464 0.039178 -0.115409 8.247893 -0.625348 18 O 0.148910 -0.086092 -0.006193 -0.038518 -0.625348 9.417980 19 O 0.088047 -0.123694 -0.001766 -0.015158 -0.600118 -0.057215 20 H -0.164757 0.268230 0.011094 -0.029173 -0.126615 -0.012570 21 H 0.329237 -0.390114 -0.033119 0.006708 0.024376 -0.002874 22 H 0.180442 1.370920 -0.433056 0.010729 -0.002547 -0.000047 23 H -0.131110 0.134538 -0.041028 0.007107 -0.002481 0.000378 24 C -0.098952 -0.556869 -0.008979 -0.000405 0.000492 -0.000084 25 C 0.003067 0.162254 0.013160 -0.000576 -0.000042 -0.000003 26 H 0.000274 0.004183 0.000006 -0.000007 -0.000002 0.000000 27 H 0.008388 0.001027 0.003906 -0.000126 0.000141 -0.000003 28 H -0.004383 -0.165892 0.020471 -0.000205 0.000193 0.000023 29 H 0.002521 0.015973 -0.000059 -0.000020 -0.000005 -0.000000 30 H 0.000011 0.000069 0.000018 -0.000000 -0.000000 0.000000 31 H -0.000107 -0.000821 -0.000062 0.000001 0.000000 -0.000000 32 H -0.000064 -0.000668 -0.000063 0.000003 0.000000 0.000000 33 O -0.010103 -0.065081 -0.001855 -0.000159 0.000436 -0.000005 34 H 0.003616 0.002311 0.000629 0.000029 0.000142 -0.000006 35 H 0.066568 -0.121684 0.017384 -0.001839 0.003821 -0.000262 36 O 0.001137 0.045194 0.004860 0.000136 -0.000690 0.000037 37 H -0.002983 -0.007086 -0.000757 -0.000168 -0.000119 0.000005 19 20 21 22 23 24 1 C -0.000000 0.000003 -0.000134 -0.001921 -0.000725 0.382008 2 O 0.000000 -0.000000 -0.000171 0.001287 0.005472 -0.218830 3 C -0.000001 -0.000276 0.013208 0.034423 -0.035762 4.888250 4 C 0.000000 0.000808 0.003546 0.363022 -0.193944 -5.803444 5 C -0.000034 -0.002131 0.120174 1.468656 -1.607780 -5.634426 6 C -0.000309 -0.002699 0.461318 -1.535237 -0.707407 -5.893347 7 C -0.000442 0.054540 -0.223840 0.789566 -2.913940 -5.629627 8 C -0.003561 -0.026430 0.244165 -5.159001 1.266447 3.677683 9 C 0.059252 -0.785837 1.474930 1.139722 -0.498745 -2.027861 10 C -0.068318 1.585965 -4.384419 -0.681306 0.863209 1.301395 11 C 0.124818 -3.083314 1.699457 -0.289567 0.066706 0.262269 12 C 0.012648 1.366276 -0.747518 0.157311 0.058633 0.028161 13 C 0.088047 -0.164757 0.329237 0.180442 -0.131110 -0.098952 14 C -0.123694 0.268230 -0.390114 1.370920 0.134538 -0.556869 15 H -0.001766 0.011094 -0.033119 -0.433056 -0.041028 -0.008979 16 H -0.015158 -0.029173 0.006708 0.010729 0.007107 -0.000405 17 N -0.600118 -0.126615 0.024376 -0.002547 -0.002481 0.000492 18 O -0.057215 -0.012570 -0.002874 -0.000047 0.000378 -0.000084 19 O 9.403474 -0.032208 -0.006712 0.000081 -0.000006 0.000007 20 H -0.032208 3.217097 -0.300286 0.003774 -0.001815 -0.000066 21 H -0.006712 -0.300286 4.553412 -0.044074 -0.441014 -0.146676 22 H 0.000081 0.003774 -0.044074 6.036043 0.320179 -0.592335 23 H -0.000006 -0.001815 -0.441014 0.320179 4.673089 0.961477 24 C 0.000007 -0.000066 -0.146676 -0.592335 0.961477 35.371064 25 C 0.000000 0.001397 -0.069365 -0.081579 0.727814 -13.341567 26 H -0.000000 0.000023 0.000161 0.009311 -0.007479 2.164189 27 H 0.000025 0.000160 0.016904 -0.063138 -0.400493 -4.191635 28 H 0.000008 -0.000282 0.012322 -0.684997 -0.062945 0.765724 29 H -0.000000 0.000023 -0.001064 0.056828 0.015788 -0.082359 30 H 0.000000 0.000000 -0.000039 -0.000803 0.001349 0.036172 31 H -0.000000 -0.000000 0.000079 0.000187 -0.002268 -0.015937 32 H 0.000000 0.000000 0.000052 -0.000987 -0.001842 0.011884 33 O 0.000006 -0.000523 -0.010868 0.011560 0.020234 0.126282 34 H -0.000002 0.000059 -0.003727 -0.012816 0.025546 -0.133439 35 H 0.000026 -0.001678 0.026639 -0.065214 -0.026839 0.003439 36 O 0.000025 -0.000190 0.002892 0.012995 -0.006415 0.018248 37 H 0.000001 0.000033 -0.003507 0.004558 0.004268 0.006950 25 26 27 28 29 30 1 C -0.517198 0.058347 -0.011539 0.041100 -0.073308 0.118559 2 O -0.106435 -0.090251 -0.021027 -0.000367 -0.169522 -0.464489 3 C -6.262020 1.330935 -0.789640 -0.582819 1.350620 0.567942 4 C 0.830001 -0.227770 0.001842 0.439102 -3.110702 -0.338609 5 C -5.084111 0.148638 0.426755 -4.058024 0.543068 -0.078234 6 C 1.675499 -0.815121 0.883409 1.861892 -0.526334 0.019424 7 C 0.252114 0.162798 0.456129 0.090935 0.060298 0.003099 8 C -0.735470 -0.030523 -0.017197 0.243045 -0.037276 -0.001188 9 C 0.395410 0.013323 0.057566 0.078940 0.020234 -0.000011 10 C -0.110861 -0.001823 -0.085665 0.053718 -0.012403 -0.000094 11 C -0.043404 -0.003090 0.004045 0.031242 -0.003301 0.000001 12 C 0.005979 -0.000077 -0.005697 -0.011720 0.000877 -0.000001 13 C 0.003067 0.000274 0.008388 -0.004383 0.002521 0.000011 14 C 0.162254 0.004183 0.001027 -0.165892 0.015973 0.000069 15 H 0.013160 0.000006 0.003906 0.020471 -0.000059 0.000018 16 H -0.000576 -0.000007 -0.000126 -0.000205 -0.000020 -0.000000 17 N -0.000042 -0.000002 0.000141 0.000193 -0.000005 -0.000000 18 O -0.000003 0.000000 -0.000003 0.000023 -0.000000 0.000000 19 O 0.000000 -0.000000 0.000025 0.000008 -0.000000 0.000000 20 H 0.001397 0.000023 0.000160 -0.000282 0.000023 0.000000 21 H -0.069365 0.000161 0.016904 0.012322 -0.001064 -0.000039 22 H -0.081579 0.009311 -0.063138 -0.684997 0.056828 -0.000803 23 H 0.727814 -0.007479 -0.400493 -0.062945 0.015788 0.001349 24 C -13.341567 2.164189 -4.191635 0.765724 -0.082359 0.036172 25 C 29.658898 -3.698654 2.026518 -0.200893 0.343873 -0.014477 26 H -3.698654 3.256720 -0.311944 0.005982 -0.047081 -0.012472 27 H 2.026518 -0.311944 4.125553 -0.005069 0.002930 -0.000940 28 H -0.200893 0.005982 -0.005069 4.710211 -0.534970 0.001339 29 H 0.343873 -0.047081 0.002930 -0.534970 4.562306 0.044549 30 H -0.014477 -0.012472 -0.000940 0.001339 0.044549 2.809615 31 H -0.028938 0.010948 -0.000134 0.008800 -0.103334 -0.566119 32 H 0.016281 0.010912 0.000059 0.009635 -0.088194 -0.561938 33 O -0.004468 -0.000315 -0.002595 0.002487 -0.001697 -0.000067 34 H 0.000324 0.001272 -0.010539 0.008330 -0.000019 -0.000145 35 H 0.010693 0.002221 0.011536 0.035845 -0.004961 -0.000104 36 O 0.005416 -0.000021 0.000930 -0.004864 0.000358 0.000004 37 H 0.010480 -0.000856 -0.001595 -0.002652 -0.000151 -0.000005 31 32 33 34 35 36 1 C 0.281384 0.275582 -0.000193 0.000052 0.000611 -0.000021 2 O 0.113343 0.109506 0.000045 0.000276 -0.000272 -0.000005 3 C -0.240121 -0.210179 0.013812 -0.016806 0.002899 -0.001449 4 C 0.157001 0.200539 -0.067649 0.036251 -0.022659 -0.003605 5 C 0.121474 -0.014021 -0.165517 0.052753 -0.084965 -0.003724 6 C -0.010552 -0.028024 -0.099293 0.018368 0.072469 -0.061486 7 C -0.010390 -0.001073 -0.127398 0.219048 -0.078329 0.019350 8 C 0.005950 0.000104 0.302216 -0.135421 0.160415 -0.011627 9 C -0.001390 -0.000482 -0.221064 0.055052 0.073611 -0.106520 10 C 0.000847 0.000527 0.101531 -0.019031 -0.151219 0.022169 11 C 0.000128 0.000096 0.058353 -0.002266 0.081831 -0.020323 12 C -0.000013 -0.000016 0.000405 -0.002910 -0.054149 0.008004 13 C -0.000107 -0.000064 -0.010103 0.003616 0.066568 0.001137 14 C -0.000821 -0.000668 -0.065081 0.002311 -0.121684 0.045194 15 H -0.000062 -0.000063 -0.001855 0.000629 0.017384 0.004860 16 H 0.000001 0.000003 -0.000159 0.000029 -0.001839 0.000136 17 N 0.000000 0.000000 0.000436 0.000142 0.003821 -0.000690 18 O -0.000000 0.000000 -0.000005 -0.000006 -0.000262 0.000037 19 O -0.000000 0.000000 0.000006 -0.000002 0.000026 0.000025 20 H -0.000000 0.000000 -0.000523 0.000059 -0.001678 -0.000190 21 H 0.000079 0.000052 -0.010868 -0.003727 0.026639 0.002892 22 H 0.000187 -0.000987 0.011560 -0.012816 -0.065214 0.012995 23 H -0.002268 -0.001842 0.020234 0.025546 -0.026839 -0.006415 24 C -0.015937 0.011884 0.126282 -0.133439 0.003439 0.018248 25 C -0.028938 0.016281 -0.004468 0.000324 0.010693 0.005416 26 H 0.010948 0.010912 -0.000315 0.001272 0.002221 -0.000021 27 H -0.000134 0.000059 -0.002595 -0.010539 0.011536 0.000930 28 H 0.008800 0.009635 0.002487 0.008330 0.035845 -0.004864 29 H -0.103334 -0.088194 -0.001697 -0.000019 -0.004961 0.000358 30 H -0.566119 -0.561938 -0.000067 -0.000145 -0.000104 0.000004 31 H 1.609832 -0.151543 0.000214 -0.000021 0.000202 -0.000005 32 H -0.151543 1.606246 0.000070 0.000178 0.000657 -0.000042 33 O 0.000214 0.000070 8.779478 0.134177 -0.006926 -0.002381 34 H -0.000021 0.000178 0.134177 0.697707 0.002541 0.000045 35 H 0.000202 0.000657 -0.006926 0.002541 0.455646 0.041465 36 O -0.000005 -0.000042 -0.002381 0.000045 0.041465 8.511650 37 H 0.000062 -0.000186 0.000675 -0.000076 0.029858 0.255740 37 1 C -0.000270 2 O 0.000170 3 C -0.001186 4 C -0.006778 5 C -0.024537 6 C 0.034611 7 C -0.013449 8 C 0.009164 9 C 0.005128 10 C 0.003157 11 C -0.003286 12 C 0.001872 13 C -0.002983 14 C -0.007086 15 H -0.000757 16 H -0.000168 17 N -0.000119 18 O 0.000005 19 O 0.000001 20 H 0.000033 21 H -0.003507 22 H 0.004558 23 H 0.004268 24 C 0.006950 25 C 0.010480 26 H -0.000856 27 H -0.001595 28 H -0.002652 29 H -0.000151 30 H -0.000005 31 H 0.000062 32 H -0.000186 33 O 0.000675 34 H -0.000076 35 H 0.029858 36 O 0.255740 37 H 0.682951 Mulliken charges: 1 1 C 1.264243 2 O -0.678833 3 C 0.227824 4 C 1.072977 5 C 0.886519 6 C 2.767507 7 C 0.404191 8 C 0.771001 9 C 2.953158 10 C 0.709338 11 C 0.434243 12 C 0.211383 13 C 0.233904 14 C 0.748029 15 H -1.162134 16 H -0.897179 17 N 0.750424 18 O -0.777516 19 O -0.778871 20 H -0.938632 21 H -1.180058 22 H -1.322971 23 H -1.068197 24 C 0.371144 25 C 0.160879 26 H -0.932758 27 H -1.108848 28 H -1.101261 29 H -1.223485 30 H -0.562418 31 H -0.178697 32 H -0.183008 33 O -0.763821 34 H 0.078519 35 H 0.520722 36 O -0.727286 37 H 0.019965 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.340121 2 O -0.678833 3 C 0.227824 4 C -0.150508 5 C -0.214741 6 C 2.767507 7 C -0.664006 8 C -0.551970 9 C 2.953158 10 C -0.470720 11 C -0.504389 12 C 0.211383 13 C -0.663274 14 C -0.414104 17 N 0.750424 18 O -0.777516 19 O -0.778871 24 C -0.737705 25 C -0.771879 33 O -0.685302 36 O -0.186599 APT charges: 1 1 C -0.669489 2 O 0.310008 3 C -1.930780 4 C 1.505820 5 C -0.847644 6 C 2.290179 7 C 0.213920 8 C 0.709279 9 C 1.134752 10 C -1.794071 11 C 2.676471 12 C -2.401222 13 C 2.525068 14 C -1.730605 15 H -0.493044 16 H -0.222445 17 N 1.512255 18 O -0.795639 19 O -0.789108 20 H -0.248007 21 H -0.533835 22 H -0.354112 23 H -0.062828 24 C -1.436032 25 C 2.896914 26 H -0.510238 27 H -0.458186 28 H -0.515388 29 H -0.771073 30 H -0.848564 31 H 0.773846 32 H 0.816235 33 O -1.169756 34 H 0.511704 35 H 0.326029 36 O -1.080689 37 H 0.460274 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.072029 2 O 0.310008 3 C -1.930780 4 C 0.734747 5 C -1.363032 6 C 2.290179 7 C 0.151092 8 C 0.355167 9 C 1.134752 10 C -2.327906 11 C 2.428464 12 C -2.401222 13 C 2.302623 14 C -2.223649 17 N 1.512255 18 O -0.795639 19 O -0.789108 24 C -1.894218 25 C 2.386675 33 O -0.658052 36 O -0.294386 Electronic spatial extent (au): = 11002.1690 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -13.8388 Y= -2.9188 Z= -3.2754 Tot= 14.5176 Quadrupole moment (field-independent basis, Debye-Ang): XX= -182.5619 YY= -157.5413 ZZ= -140.8807 XY= 11.8018 XZ= 2.5657 YZ= 29.1006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.2339 YY= 2.7867 ZZ= 19.4473 XY= 11.8018 XZ= 2.5657 YZ= 29.1006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -751.2166 YYY= -27.3250 ZZZ= -18.0323 XYY= -12.5216 XXY= -59.5308 XXZ= -65.5332 XZZ= -16.0977 YZZ= 11.0856 YYZ= -4.5585 XYZ= -14.4737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15714.1988 YYYY= -1379.0624 ZZZZ= -805.3843 XXXY= 438.2182 XXXZ= 313.7744 YYYX= 45.6200 YYYZ= 174.4575 ZZZX= -16.1056 ZZZY= 106.2354 XXYY= -2283.1849 XXZZ= -2192.8101 YYZZ= -377.3447 XXYZ= 31.4292 YYXZ= -27.3742 ZZXY= 13.8095 N-N= 1.522839756208D+03 E-N=-5.425324937510D+03 KE= 1.005561371938D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 736.561 -3.584 417.471 -7.995 23.621 330.450 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000471825 -0.000581970 -0.000614699 2 8 0.002794163 0.000481472 0.000029188 3 6 -0.001845354 -0.000160290 0.000184769 4 6 0.000953902 -0.000278623 -0.000603380 5 6 0.000327468 -0.000689082 -0.000396152 6 6 0.000266675 -0.000268067 0.000077391 7 6 -0.020521854 0.027551596 -0.000565729 8 6 -0.008025023 -0.041908433 0.025170350 9 6 0.029955461 0.005582160 -0.002867219 10 6 -0.008040436 -0.004431646 -0.003949693 11 6 0.006470627 -0.002331001 -0.000847260 12 6 -0.012645627 -0.000116292 -0.000915123 13 6 0.005352303 0.002262955 0.002231544 14 6 -0.008173377 0.003987187 0.001856749 15 1 0.000197851 0.000133378 -0.000060720 16 1 -0.000149048 0.000050434 -0.000032732 17 7 0.016310327 0.000402648 0.001352640 18 8 -0.005241475 0.004785576 0.002685847 19 8 -0.004581854 -0.004997607 -0.003525263 20 1 -0.000114573 -0.000040941 -0.000019894 21 1 0.000278101 0.000099215 -0.000022967 22 1 0.000241081 0.004779335 -0.006371859 23 1 0.000282424 -0.001655435 0.000842039 24 6 -0.000412398 0.000834380 0.001107010 25 6 0.001145651 0.000691903 0.000492254 26 1 0.000203159 -0.000054527 -0.000066634 27 1 -0.000067526 -0.000292425 -0.000147369 28 1 -0.000283216 -0.000080934 -0.000152936 29 1 0.000184169 0.000082390 0.000057889 30 1 0.000103364 0.000034412 0.000039235 31 1 -0.000023732 0.000077765 0.000162838 32 1 -0.000017141 0.000155312 0.000083900 33 8 0.001493907 -0.010216404 0.004792980 34 1 0.000645647 -0.001027523 0.000358066 35 1 -0.001512813 -0.016147425 0.020820113 36 8 0.007380345 0.030389860 -0.038090794 37 1 -0.002459354 0.002896648 -0.003094381 ------------------------------------------------------------------- Cartesian Forces: Max 0.041908433 RMS 0.008881678 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.053099791 RMS 0.005239413 Search for a saddle point. Step number 1 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06049 -0.01241 -0.00003 0.00073 0.00293 Eigenvalues --- 0.00361 0.00436 0.00440 0.00679 0.00958 Eigenvalues --- 0.01188 0.01351 0.01434 0.01561 0.01702 Eigenvalues --- 0.01745 0.01796 0.01834 0.01869 0.01977 Eigenvalues --- 0.02022 0.02044 0.02102 0.02163 0.02294 Eigenvalues --- 0.02337 0.02384 0.02411 0.02457 0.02592 Eigenvalues --- 0.02710 0.02790 0.02805 0.02852 0.03195 Eigenvalues --- 0.03278 0.04081 0.05876 0.06697 0.08310 Eigenvalues --- 0.08406 0.08524 0.09962 0.10786 0.10797 Eigenvalues --- 0.11068 0.11345 0.11393 0.11672 0.11783 Eigenvalues --- 0.12410 0.12466 0.12561 0.14114 0.15008 Eigenvalues --- 0.17456 0.17638 0.17826 0.18082 0.18440 Eigenvalues --- 0.18847 0.19427 0.19684 0.21336 0.21762 Eigenvalues --- 0.21855 0.22613 0.25360 0.27922 0.29238 Eigenvalues --- 0.31902 0.32559 0.32978 0.33154 0.33853 Eigenvalues --- 0.34154 0.34543 0.35447 0.35634 0.35729 Eigenvalues --- 0.35834 0.35919 0.36104 0.36466 0.36501 Eigenvalues --- 0.36713 0.36769 0.37425 0.39326 0.40078 Eigenvalues --- 0.41099 0.41952 0.44197 0.44730 0.44849 Eigenvalues --- 0.45885 0.46410 0.48960 0.49632 0.49873 Eigenvalues --- 0.51565 0.52293 0.52319 0.52567 0.67977 Eigenvectors required to have negative eigenvalues: R38 R19 R16 D35 R14 1 0.83505 -0.48582 -0.18295 -0.06213 0.04828 D39 R33 A24 D33 D26 1 0.04623 -0.04582 -0.04557 0.04485 0.04141 RFO step: Lambda0=9.386352882D-03 Lambda=-5.09845802D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.271 Iteration 1 RMS(Cart)= 0.03914610 RMS(Int)= 0.00065778 Iteration 2 RMS(Cart)= 0.00094850 RMS(Int)= 0.00011817 Iteration 3 RMS(Cart)= 0.00000117 RMS(Int)= 0.00011816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70523 0.00059 0.00000 0.00030 0.00030 2.70553 R2 2.06657 -0.00009 0.00000 -0.00005 -0.00005 2.06651 R3 2.07747 -0.00013 0.00000 -0.00008 -0.00008 2.07739 R4 2.07767 -0.00014 0.00000 -0.00009 -0.00009 2.07758 R5 2.57932 -0.00240 0.00000 -0.00089 -0.00089 2.57843 R6 2.65337 0.00061 0.00000 -0.00006 -0.00006 2.65331 R7 2.65637 0.00070 0.00000 0.00019 0.00019 2.65656 R8 2.64069 -0.00138 0.00000 0.00014 0.00014 2.64083 R9 2.05426 -0.00017 0.00000 -0.00009 -0.00009 2.05417 R10 2.65725 -0.00011 0.00000 -0.00097 -0.00097 2.65628 R11 2.05802 -0.00000 0.00000 -0.00021 -0.00021 2.05781 R12 2.77967 -0.00282 0.00000 0.00280 0.00280 2.78247 R13 2.66792 0.00001 0.00000 -0.00057 -0.00057 2.66734 R14 2.62531 0.02162 0.00000 0.02649 0.02649 2.65180 R15 2.05071 0.00034 0.00000 0.00237 0.00248 2.05320 R16 4.16975 -0.01053 0.00000 -0.20050 -0.20033 3.96942 R17 2.70768 0.01943 0.00000 0.01124 0.01124 2.71892 R18 2.06156 0.00029 0.00000 -0.00020 -0.00020 2.06135 R19 3.12768 -0.02678 0.00000 -0.19497 -0.19497 2.93271 R20 2.70000 -0.00699 0.00000 -0.00439 -0.00439 2.69560 R21 2.69976 -0.00684 0.00000 -0.00344 -0.00344 2.69633 R22 2.61000 0.00294 0.00000 0.00224 0.00224 2.61224 R23 2.05581 -0.00009 0.00000 -0.00015 -0.00015 2.05566 R24 2.66610 -0.00436 0.00000 -0.00269 -0.00269 2.66342 R25 2.05421 -0.00009 0.00000 -0.00004 -0.00004 2.05418 R26 2.66501 -0.00395 0.00000 -0.00159 -0.00159 2.66342 R27 2.69434 0.00651 0.00000 0.00464 0.00464 2.69898 R28 2.60963 0.00252 0.00000 0.00111 0.00111 2.61074 R29 2.05416 -0.00011 0.00000 -0.00003 -0.00003 2.05414 R30 2.06045 -0.00015 0.00000 -0.00010 -0.00010 2.06035 R31 2.35836 -0.00745 0.00000 -0.00252 -0.00252 2.35585 R32 2.35832 -0.00748 0.00000 -0.00251 -0.00251 2.35582 R33 4.34519 -0.00197 0.00000 -0.05763 -0.05784 4.28735 R34 2.62694 -0.00169 0.00000 -0.00031 -0.00031 2.62663 R35 2.06177 -0.00031 0.00000 -0.00014 -0.00014 2.06162 R36 2.05927 -0.00019 0.00000 -0.00010 -0.00010 2.05917 R37 1.82793 -0.00079 0.00000 -0.00029 -0.00029 1.82764 R38 3.08068 -0.05310 0.00000 -0.06999 -0.06999 3.01068 R39 1.82509 0.00155 0.00000 -0.00007 -0.00007 1.82501 A1 1.84459 -0.00010 0.00000 -0.00014 -0.00014 1.84445 A2 1.93813 -0.00009 0.00000 -0.00009 -0.00009 1.93804 A3 1.93766 -0.00009 0.00000 -0.00017 -0.00017 1.93749 A4 1.91292 0.00005 0.00000 0.00010 0.00010 1.91301 A5 1.91322 0.00006 0.00000 0.00008 0.00008 1.91330 A6 1.91604 0.00016 0.00000 0.00021 0.00021 1.91626 A7 2.06370 0.00044 0.00000 0.00035 0.00035 2.06405 A8 2.17340 -0.00028 0.00000 -0.00011 -0.00011 2.17329 A9 2.02513 -0.00049 0.00000 -0.00037 -0.00037 2.02475 A10 2.08465 0.00077 0.00000 0.00048 0.00048 2.08514 A11 2.08918 -0.00037 0.00000 -0.00010 -0.00010 2.08908 A12 2.11430 0.00032 0.00000 0.00013 0.00014 2.11444 A13 2.07970 0.00006 0.00000 -0.00003 -0.00003 2.07967 A14 2.12649 -0.00090 0.00000 -0.00102 -0.00102 2.12547 A15 2.06014 0.00011 0.00000 0.00029 0.00029 2.06043 A16 2.09652 0.00079 0.00000 0.00073 0.00073 2.09725 A17 2.15359 -0.00058 0.00000 -0.00158 -0.00158 2.15202 A18 2.04747 0.00169 0.00000 0.00170 0.00170 2.04918 A19 2.08211 -0.00111 0.00000 -0.00012 -0.00012 2.08199 A20 2.15522 0.00154 0.00000 -0.00768 -0.00800 2.14721 A21 1.99126 -0.00031 0.00000 -0.00079 -0.00179 1.98947 A22 1.70558 0.00247 0.00000 0.01886 0.01882 1.72439 A23 2.06897 -0.00140 0.00000 -0.01176 -0.01205 2.05692 A24 1.90562 -0.00548 0.00000 -0.02170 -0.02164 1.88397 A25 2.18627 0.00008 0.00000 -0.00621 -0.00657 2.17970 A26 2.07753 -0.00047 0.00000 -0.00025 -0.00066 2.07686 A27 1.53516 -0.00034 0.00000 0.03367 0.03374 1.56891 A28 2.01633 0.00003 0.00000 0.00291 0.00263 2.01896 A29 1.68165 0.00252 0.00000 -0.00154 -0.00144 1.68021 A30 1.56831 0.00215 0.00000 0.00909 0.00909 1.57740 A31 2.15868 -0.00121 0.00000 -0.00126 -0.00126 2.15742 A32 2.08719 -0.00123 0.00000 -0.00075 -0.00075 2.08644 A33 2.03731 0.00244 0.00000 0.00201 0.00201 2.03932 A34 2.12363 -0.00072 0.00000 -0.00062 -0.00062 2.12301 A35 2.08932 0.00063 0.00000 0.00131 0.00131 2.09063 A36 2.07016 0.00008 0.00000 -0.00068 -0.00068 2.06948 A37 2.09194 -0.00104 0.00000 -0.00090 -0.00090 2.09104 A38 2.10646 0.00044 0.00000 0.00008 0.00008 2.10654 A39 2.08476 0.00061 0.00000 0.00082 0.00082 2.08558 A40 2.09737 0.00102 0.00000 0.00100 0.00100 2.09837 A41 2.09318 -0.00065 0.00000 -0.00053 -0.00053 2.09265 A42 2.09261 -0.00037 0.00000 -0.00047 -0.00047 2.09215 A43 2.08487 -0.00092 0.00000 -0.00064 -0.00064 2.08423 A44 2.08840 0.00057 0.00000 0.00063 0.00063 2.08903 A45 2.10991 0.00035 0.00000 0.00001 0.00001 2.10992 A46 2.13118 -0.00078 0.00000 -0.00084 -0.00084 2.13034 A47 2.07250 0.00053 0.00000 0.00091 0.00091 2.07342 A48 2.07950 0.00025 0.00000 -0.00007 -0.00007 2.07942 A49 2.07817 -0.00103 0.00000 -0.00076 -0.00076 2.07740 A50 2.07980 -0.00131 0.00000 -0.00081 -0.00081 2.07899 A51 2.12522 0.00233 0.00000 0.00157 0.00157 2.12679 A52 2.12338 -0.00081 0.00000 -0.00078 -0.00078 2.12260 A53 2.08249 0.00035 0.00000 0.00028 0.00028 2.08277 A54 2.07731 0.00046 0.00000 0.00050 0.00050 2.07781 A55 2.09516 -0.00037 0.00000 -0.00027 -0.00027 2.09489 A56 2.07770 0.00031 0.00000 0.00019 0.00019 2.07789 A57 2.11032 0.00006 0.00000 0.00009 0.00009 2.11041 A58 1.71502 -0.00097 0.00000 0.00516 0.00530 1.72032 A59 1.85824 -0.00062 0.00000 0.00742 0.00760 1.86583 A60 1.81685 -0.00849 0.00000 0.00055 0.00055 1.81739 A61 3.24771 0.00003 0.00000 -0.00657 -0.00657 3.24114 A62 3.07535 -0.00150 0.00000 0.00097 0.00097 3.07631 D1 -3.13999 -0.00003 0.00000 -0.00003 -0.00003 -3.14002 D2 -1.06689 -0.00006 0.00000 -0.00005 -0.00005 -1.06694 D3 1.06999 0.00001 0.00000 0.00004 0.00004 1.07003 D4 0.00498 -0.00003 0.00000 0.00029 0.00029 0.00527 D5 -3.13850 -0.00000 0.00000 0.00087 0.00087 -3.13762 D6 -3.13874 0.00002 0.00000 0.00012 0.00012 -3.13862 D7 0.00447 0.00001 0.00000 -0.00016 -0.00016 0.00431 D8 0.00480 -0.00000 0.00000 -0.00048 -0.00048 0.00432 D9 -3.13518 -0.00001 0.00000 -0.00076 -0.00076 -3.13594 D10 -3.13905 -0.00001 0.00000 -0.00084 -0.00084 -3.13988 D11 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 D12 0.00076 0.00001 0.00000 -0.00029 -0.00029 0.00047 D13 3.13981 0.00004 0.00000 0.00054 0.00054 3.14035 D14 -0.00326 -0.00003 0.00000 0.00003 0.00003 -0.00323 D15 -3.13516 0.00003 0.00000 -0.00017 -0.00016 -3.13533 D16 3.13675 -0.00003 0.00000 0.00031 0.00031 3.13706 D17 0.00485 0.00003 0.00000 0.00011 0.00011 0.00496 D18 3.13352 0.00002 0.00000 0.00261 0.00261 3.13612 D19 -0.00374 0.00007 0.00000 0.00113 0.00113 -0.00261 D20 -0.01797 -0.00005 0.00000 0.00281 0.00281 -0.01516 D21 3.12796 -0.00000 0.00000 0.00133 0.00133 3.12929 D22 -0.39284 0.00120 0.00000 -0.01645 -0.01642 -0.40926 D23 -3.14034 0.00203 0.00000 0.04226 0.04239 -3.09795 D24 1.68694 -0.00311 0.00000 -0.03316 -0.03331 1.65363 D25 2.74433 0.00116 0.00000 -0.01494 -0.01491 2.72943 D26 -0.00316 0.00199 0.00000 0.04377 0.04390 0.04073 D27 -1.45907 -0.00315 0.00000 -0.03165 -0.03180 -1.49087 D28 0.00945 -0.00006 0.00000 -0.00191 -0.00191 0.00754 D29 -3.13317 -0.00008 0.00000 -0.00135 -0.00135 -3.13452 D30 -3.12799 -0.00002 0.00000 -0.00332 -0.00333 -3.13132 D31 0.01258 -0.00004 0.00000 -0.00276 -0.00276 0.00981 D32 -2.99319 -0.00289 0.00000 -0.00207 -0.00207 -2.99527 D33 0.23636 0.00226 0.00000 0.04873 0.04866 0.28503 D34 -1.31180 -0.00003 0.00000 0.01959 0.01952 -1.29228 D35 -0.26206 -0.00348 0.00000 -0.06088 -0.06080 -0.32286 D36 2.96750 0.00166 0.00000 -0.01008 -0.01007 2.95743 D37 1.41933 -0.00063 0.00000 -0.03922 -0.03921 1.38013 D38 1.30688 -0.00251 0.00000 -0.00386 -0.00380 1.30307 D39 -1.74675 0.00264 0.00000 0.04694 0.04693 -1.69982 D40 2.98827 0.00034 0.00000 0.01780 0.01779 3.00606 D41 0.06067 -0.00049 0.00000 0.00233 0.00291 0.06358 D42 2.32165 0.00014 0.00000 -0.00598 -0.00592 2.31573 D43 -0.02338 0.00198 0.00000 0.03058 0.03058 0.00721 D44 3.11923 0.00197 0.00000 0.02693 0.02694 -3.13702 D45 3.03299 -0.00304 0.00000 -0.01876 -0.01877 3.01422 D46 -0.10759 -0.00304 0.00000 -0.02241 -0.02242 -0.13001 D47 -1.62899 0.00059 0.00000 -0.00897 -0.00896 -1.63794 D48 1.51362 0.00059 0.00000 -0.01262 -0.01260 1.50101 D49 0.71074 -0.00018 0.00000 0.00131 0.00135 0.71209 D50 2.89995 0.00010 0.00000 -0.00202 -0.00192 2.89803 D51 -1.36670 0.00026 0.00000 0.00138 0.00123 -1.36547 D52 3.13118 -0.00018 0.00000 -0.00404 -0.00404 3.12714 D53 -0.02331 -0.00011 0.00000 -0.00362 -0.00362 -0.02694 D54 -0.01140 -0.00017 0.00000 -0.00049 -0.00049 -0.01188 D55 3.11729 -0.00011 0.00000 -0.00007 -0.00007 3.11723 D56 -3.13169 0.00020 0.00000 0.00393 0.00393 -3.12777 D57 0.00752 0.00012 0.00000 0.00341 0.00341 0.01093 D58 0.01084 0.00020 0.00000 0.00053 0.00053 0.01137 D59 -3.13313 0.00012 0.00000 0.00001 0.00001 -3.13312 D60 0.00456 0.00006 0.00000 0.00030 0.00030 0.00486 D61 3.13842 0.00005 0.00000 -0.00001 -0.00001 3.13841 D62 -3.12427 -0.00001 0.00000 -0.00013 -0.00013 -3.12440 D63 0.00959 -0.00002 0.00000 -0.00044 -0.00044 0.00916 D64 0.00343 0.00002 0.00000 -0.00014 -0.00014 0.00329 D65 3.13903 -0.00002 0.00000 -0.00031 -0.00031 3.13871 D66 -3.13053 0.00003 0.00000 0.00016 0.00016 -3.13037 D67 0.00507 -0.00001 0.00000 -0.00001 -0.00001 0.00506 D68 -0.00401 0.00001 0.00000 0.00018 0.00018 -0.00382 D69 3.13633 -0.00006 0.00000 -0.00010 -0.00010 3.13623 D70 -3.13960 0.00005 0.00000 0.00035 0.00035 -3.13925 D71 0.00073 -0.00002 0.00000 0.00007 0.00007 0.00080 D72 3.14034 0.00003 0.00000 -0.00012 -0.00012 3.14022 D73 -0.00004 -0.00001 0.00000 -0.00008 -0.00008 -0.00012 D74 -0.00724 0.00000 0.00000 -0.00028 -0.00028 -0.00752 D75 3.13557 -0.00004 0.00000 -0.00024 -0.00024 3.13533 D76 -0.00340 -0.00011 0.00000 -0.00038 -0.00038 -0.00377 D77 3.14058 -0.00003 0.00000 0.00014 0.00014 3.14072 D78 3.13947 -0.00005 0.00000 -0.00009 -0.00009 3.13938 D79 0.00026 0.00004 0.00000 0.00042 0.00042 0.00069 D80 -1.32874 0.00045 0.00000 -0.00660 -0.00598 -1.33472 D81 -0.00809 0.00003 0.00000 0.00153 0.00153 -0.00657 D82 3.13609 0.00001 0.00000 0.00068 0.00068 3.13677 D83 3.13452 0.00005 0.00000 0.00097 0.00097 3.13549 D84 -0.00448 0.00002 0.00000 0.00012 0.00012 -0.00436 Item Value Threshold Converged? Maximum Force 0.053100 0.000450 NO RMS Force 0.005239 0.000300 NO Maximum Displacement 0.231854 0.001800 NO RMS Displacement 0.038896 0.001200 NO Predicted change in Energy=-1.352371D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.996729 -0.924597 -0.650103 2 8 0 -6.313394 -0.059845 0.263701 3 6 0 -4.959457 0.062799 0.147398 4 6 0 -4.180416 -0.598403 -0.815577 5 6 0 -2.797114 -0.401560 -0.841045 6 6 0 -2.153480 0.449433 0.074037 7 6 0 -0.698621 0.676022 0.081830 8 6 0 0.220657 -0.237974 -0.455487 9 6 0 1.649930 -0.143680 -0.319823 10 6 0 2.308088 0.901015 0.394466 11 6 0 3.684676 0.942575 0.513377 12 6 0 4.470315 -0.062511 -0.085819 13 6 0 3.857324 -1.106036 -0.808153 14 6 0 2.480604 -1.136884 -0.919309 15 1 0 2.011173 -1.945718 -1.479803 16 1 0 4.471907 -1.873922 -1.270986 17 7 0 5.892969 -0.019570 0.032807 18 8 0 6.571972 -0.917750 -0.502347 19 8 0 6.420741 0.913477 0.669204 20 1 0 4.170473 1.747617 1.058840 21 1 0 1.722214 1.695770 0.851026 22 1 0 -0.139825 -1.015933 -1.129818 23 1 0 -0.357534 1.328894 0.880522 24 6 0 -2.959971 1.107693 1.027238 25 6 0 -4.336443 0.919695 1.071426 26 1 0 -4.947663 1.430305 1.815106 27 1 0 -2.493813 1.780704 1.748319 28 1 0 -2.219572 -0.922940 -1.602890 29 1 0 -4.634322 -1.262923 -1.546329 30 1 0 -8.053991 -0.867417 -0.376636 31 1 0 -6.865186 -0.585709 -1.687564 32 1 0 -6.644910 -1.961337 -0.549664 33 8 0 -0.638502 2.418626 -1.089466 34 1 0 -1.589970 2.545995 -1.207181 35 1 0 -0.003667 -1.174524 0.761486 36 8 0 -0.066757 -2.213539 1.967598 37 1 0 -1.003185 -2.246704 2.201448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431706 0.000000 3 C 2.400300 1.364446 0.000000 4 C 2.839966 2.450405 1.404071 0.000000 5 C 4.236366 3.701548 2.422473 1.397469 0.000000 6 C 5.086197 4.195262 2.833438 2.449049 1.405642 7 C 6.539409 5.665708 4.305237 3.814760 2.533091 8 C 7.252585 6.575925 5.223745 4.430464 3.046696 9 C 8.688132 7.985115 6.629096 5.869027 4.484905 10 C 9.539581 8.675846 7.319895 6.768540 5.411679 11 C 10.905615 10.051298 8.696492 8.124063 6.756830 12 C 11.513241 10.789373 9.433488 8.697981 7.314427 13 C 10.856720 10.280413 8.945104 8.053757 6.691705 14 C 9.483533 8.938341 7.611282 6.683555 5.329272 15 H 9.103482 8.711759 7.434487 6.371202 5.090389 16 H 11.524597 11.043951 9.732077 8.757684 7.429089 17 N 12.939466 12.208613 10.853344 10.125605 8.742258 18 O 13.569508 12.936595 11.591268 10.761688 9.389406 19 O 13.606895 12.777714 11.423871 10.810868 9.432869 20 H 11.608947 10.668207 9.328717 8.874379 7.534972 21 H 9.227117 8.246098 6.914219 6.548423 5.261770 22 H 6.874272 6.400700 5.101353 4.074243 2.742632 23 H 7.176347 6.146652 4.828888 4.604960 3.451060 24 C 4.820695 3.632022 2.421542 2.792171 2.407249 25 C 3.666361 2.349522 1.405790 2.426880 2.787973 26 H 3.977624 2.548063 2.156724 3.409519 3.877593 27 H 5.774715 4.492317 3.404929 3.883084 3.399863 28 H 4.871246 4.581318 3.397375 2.137777 1.088944 29 H 2.549246 2.746432 2.175308 1.087022 2.148187 30 H 1.093552 2.022840 3.273538 3.907637 5.297873 31 H 1.099306 2.094861 2.723867 2.822855 4.159293 32 H 1.099406 2.094550 2.724660 2.828786 4.162132 33 O 7.197030 6.338634 5.074486 4.660754 3.560164 34 H 6.448907 5.591479 4.399385 4.092799 3.206140 35 H 7.138485 6.426737 5.144699 4.501585 3.311937 36 O 7.519192 6.823646 5.695029 5.222731 4.315854 37 H 6.767709 6.060984 5.020459 4.681253 3.984909 6 7 8 9 10 6 C 0.000000 7 C 1.472419 0.000000 8 C 2.527736 1.403271 0.000000 9 C 3.869475 2.519708 1.438790 0.000000 10 C 4.495797 3.031281 2.525289 1.426452 0.000000 11 C 5.875396 4.412547 3.785739 2.452420 1.382339 12 C 6.645473 5.224121 4.269314 2.831240 2.415426 13 C 6.271165 4.972367 3.755430 2.457069 2.806186 14 C 4.997787 3.794257 2.475991 1.426836 2.430802 15 H 5.049307 4.081078 2.677977 2.173337 3.421247 16 H 7.148624 5.921713 4.627580 3.444126 3.893086 17 N 8.060212 6.628372 5.697478 4.259476 3.718823 18 O 8.850702 7.466117 6.387761 4.985880 4.721534 19 O 8.607371 7.147497 6.405608 4.985619 4.121838 20 H 6.530506 5.080448 4.672987 3.439601 2.150955 21 H 4.144644 2.737151 2.775071 2.181671 1.087810 22 H 2.766112 2.154775 1.090821 2.149451 3.462717 23 H 2.156222 1.086504 2.138762 2.763912 2.743150 24 C 1.411498 2.488743 3.758416 4.963033 5.309949 25 C 2.445661 3.777886 4.943563 6.237226 6.678953 26 H 3.435242 4.650542 5.886448 7.110807 7.412441 27 H 2.165947 2.687047 4.037347 5.015084 5.066066 28 H 2.167916 2.776374 2.782163 4.150489 5.274083 29 H 3.422328 4.679760 5.080480 6.499911 7.526378 30 H 6.062444 7.529532 8.298928 9.731038 10.540144 31 H 5.135652 6.538290 7.200562 8.635583 9.523348 32 H 5.135538 6.535503 7.079185 8.494767 9.446725 33 O 2.743468 2.100528 2.863146 3.520608 3.631472 34 H 2.520841 2.439847 3.404981 4.303337 4.523946 35 H 2.780561 2.090314 1.551925 2.228509 3.128382 36 O 3.877036 3.507839 3.139555 3.530386 4.220791 37 H 3.621907 3.623239 3.548533 4.221201 4.913028 11 12 13 14 15 11 C 0.000000 12 C 1.409420 0.000000 13 C 2.443984 1.409422 0.000000 14 C 2.797594 2.409965 1.381544 0.000000 15 H 3.887881 3.396622 2.136458 1.090289 0.000000 16 H 3.425835 2.164679 1.087003 2.152252 2.470622 17 N 2.456264 1.428237 2.455906 3.714721 4.589812 18 O 3.581758 2.306923 2.738299 4.118394 4.776298 19 O 2.740654 2.307980 3.582195 4.717206 5.677809 20 H 1.087024 2.162571 3.424480 3.884466 4.974737 21 H 2.128982 3.394302 3.893801 3.425372 4.333208 22 H 4.600288 4.822068 4.011083 2.631652 2.369341 23 H 4.077192 5.116439 5.152236 4.168271 4.680277 24 C 6.666532 7.603777 7.398971 6.198954 6.349870 25 C 8.040540 8.936606 8.647209 7.393556 7.416979 26 H 8.743549 9.723185 9.531123 8.321456 8.407101 27 H 6.356199 7.433746 7.430058 6.354006 6.678464 28 H 6.543614 6.913497 6.131378 4.754442 4.354357 29 H 8.849426 9.298844 8.525114 7.143614 6.680811 30 H 11.910688 12.553513 11.921517 10.552005 10.182693 31 H 10.884823 11.460057 10.771087 9.393498 8.982345 32 H 10.782537 11.285784 10.540174 9.170134 8.705927 33 O 4.841250 5.767440 5.719688 4.732804 5.120609 34 H 5.775220 6.692444 6.570355 5.496912 5.763509 35 H 4.259993 4.687325 4.168418 2.999682 3.110900 36 O 5.113616 5.424801 4.932522 3.997808 4.034117 37 H 5.915837 6.321511 5.829526 4.807038 4.767448 16 17 18 19 20 16 H 0.000000 17 N 2.675428 0.000000 18 O 2.432148 1.246661 0.000000 19 O 3.915595 1.246644 2.179173 0.000000 20 H 4.316770 2.672580 3.912631 2.431319 0.000000 21 H 4.980607 4.583347 5.672941 4.766675 2.457610 22 H 4.692989 6.224069 6.741778 7.071077 5.568313 23 H 6.181466 6.450253 7.414701 6.794280 4.550822 24 C 8.330947 8.979653 9.864076 9.389551 7.159172 25 C 9.533007 10.324816 11.173472 10.764703 8.547119 26 H 10.448453 11.081427 11.982735 11.437692 9.154946 27 H 8.425779 8.747690 9.722943 9.021410 6.699940 28 H 6.766862 8.324957 8.860162 9.120847 7.419526 29 H 9.130856 10.717437 11.260110 11.483019 9.663058 30 H 12.598057 13.978705 14.626590 14.621328 12.583184 31 H 11.417649 12.886067 13.493413 13.576368 11.609174 32 H 11.140537 12.700714 13.258102 13.433593 11.546261 33 O 6.676466 7.061474 7.966621 7.429085 5.309587 34 H 7.502406 8.007126 8.894471 8.387933 6.241392 35 H 4.964963 6.052703 6.700913 6.755833 5.103996 36 O 5.585986 6.638920 7.200863 7.317902 5.871177 37 H 6.494105 7.564395 8.152278 8.212746 6.635276 21 22 23 24 25 21 H 0.000000 22 H 3.839827 0.000000 23 H 2.112066 3.096301 0.000000 24 C 4.722261 4.137138 2.615939 0.000000 25 C 6.112135 5.118958 4.004448 1.389953 0.000000 26 H 6.744419 6.145890 4.685404 2.162344 1.089666 27 H 4.311292 4.652538 2.349658 1.090964 2.143549 28 H 5.330762 2.134899 3.834746 3.404297 3.876649 29 H 7.409908 4.520508 5.558601 3.878985 3.421286 30 H 10.180927 7.951312 8.101832 5.641007 4.371592 31 H 9.240835 6.762149 7.253296 5.048610 4.033957 32 H 9.238243 6.598977 7.238933 5.048202 4.032034 33 O 3.140225 3.470807 2.268768 3.404144 4.537732 34 H 3.991198 3.846588 2.712699 2.989690 3.921737 35 H 3.350414 1.902819 2.531106 3.744179 4.822319 36 O 4.441830 3.321685 3.716870 4.503948 5.371266 37 H 4.979412 3.654795 3.866085 4.057063 4.734304 26 27 28 29 30 26 H 0.000000 27 H 2.479641 0.000000 28 H 4.966179 4.314568 0.000000 29 H 4.318669 4.969924 2.439222 0.000000 30 H 4.442131 6.514872 5.962149 3.635759 0.000000 31 H 4.473243 6.042690 4.658607 2.335663 1.791968 32 H 4.469454 6.042781 4.665958 2.350231 1.792236 33 O 5.289818 3.449948 3.732218 5.452440 8.142216 34 H 4.653287 3.183957 3.547745 4.887838 7.356953 35 H 5.686681 3.988488 3.250201 5.174630 8.136175 36 O 6.092955 4.678960 4.364476 5.840720 8.432282 37 H 5.406344 4.318253 4.207724 5.310256 7.633008 31 32 33 34 35 31 H 0.000000 32 H 1.798802 0.000000 33 O 6.939405 7.453348 0.000000 34 H 6.153555 6.804468 0.967146 0.000000 35 H 7.309240 6.815005 4.091426 4.498252 0.000000 36 O 7.888515 7.047859 5.579381 5.920521 1.593185 37 H 7.228165 6.283240 5.720875 5.910417 2.054774 36 37 36 O 0.000000 37 H 0.965755 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.996995 -0.970593 -0.577198 2 8 0 -6.313257 -0.043588 0.273065 3 6 0 -4.959393 0.070636 0.147689 4 6 0 -4.180799 -0.656707 -0.766740 5 6 0 -2.797530 -0.462068 -0.806748 6 6 0 -2.153492 0.451300 0.045779 7 6 0 -0.698650 0.677956 0.036816 8 6 0 0.220429 -0.271563 -0.435282 9 6 0 1.649765 -0.167868 -0.307359 10 6 0 2.308203 0.924578 0.331223 11 6 0 3.684850 0.974488 0.446176 12 6 0 4.470266 -0.070261 -0.081161 13 6 0 3.856991 -1.162106 -0.727874 14 6 0 2.480215 -1.200783 -0.835846 15 1 0 2.010563 -2.047112 -1.337728 16 1 0 4.471400 -1.960649 -1.135801 17 7 0 5.892979 -0.018992 0.033387 18 8 0 6.571782 -0.952597 -0.437540 19 8 0 6.421000 0.956591 0.602203 20 1 0 4.170861 1.815977 0.933323 21 1 0 1.722497 1.749484 0.730984 22 1 0 -0.140336 -1.095106 -1.052951 23 1 0 -0.357201 1.385481 0.787358 24 6 0 -2.959540 1.175017 0.950680 25 6 0 -4.335970 0.990521 1.008735 26 1 0 -4.946844 1.552208 1.714930 27 1 0 -2.493063 1.897171 1.622318 28 1 0 -2.220342 -1.035780 -1.530287 29 1 0 -4.635030 -1.371071 -1.448631 30 1 0 -8.054117 -0.894353 -0.307872 31 1 0 -6.866032 -0.705611 -1.636021 32 1 0 -6.645025 -1.997664 -0.404175 33 8 0 -0.639313 2.333737 -1.254340 34 1 0 -1.590855 2.452446 -1.380226 35 1 0 -0.003163 -1.120085 0.844753 36 8 0 -0.065518 -2.071572 2.121085 37 1 0 -1.001819 -2.088236 2.357190 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9371223 0.0958916 0.0933465 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1527.7941088135 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.36D-06 NBF= 627 NBsUse= 625 1.00D-06 EigRej= 9.69D-07 NBFU= 625 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999619 0.027590 -0.000035 -0.000026 Ang= 3.16 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 26874147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1586. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 711 50. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 150. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-14 for 1902 1870. Error on total polarization charges = 0.02868 SCF Done: E(RB3LYP) = -1012.18171835 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0065 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 -0.000356989 -0.000454579 -0.000461782 2 8 0.002044537 0.000358275 0.000007465 3 6 -0.001306982 -0.000111345 0.000149273 4 6 0.000623326 -0.000143590 -0.000459799 5 6 0.000365737 -0.000418250 -0.000288025 6 6 -0.000185235 -0.001614962 0.001286637 7 6 -0.014684522 0.033644047 -0.010034944 8 6 -0.007545263 -0.042034065 0.030935137 9 6 0.022795681 0.006026894 -0.004616957 10 6 -0.006115985 -0.003447111 -0.002892811 11 6 0.004951498 -0.001783550 -0.000509990 12 6 -0.009674055 -0.000090153 -0.000690801 13 6 0.004062097 0.001614248 0.001768486 14 6 -0.006220092 0.002885805 0.001562446 15 1 0.000175263 0.000136715 -0.000116890 16 1 -0.000116473 0.000048037 -0.000050593 17 7 0.012298095 0.000342970 0.000990816 18 8 -0.003891205 0.003523569 0.002001265 19 8 -0.003435345 -0.003697327 -0.002617246 20 1 -0.000095938 -0.000023851 -0.000011986 21 1 0.000285620 0.000104820 -0.000040225 22 1 0.000512447 0.005499082 -0.007019799 23 1 -0.000116175 -0.002795481 0.001366931 24 6 -0.000257639 0.000573928 0.000888955 25 6 0.000787497 0.000589412 0.000275474 26 1 0.000146081 -0.000050318 -0.000046560 27 1 -0.000031689 -0.000308955 -0.000057855 28 1 -0.000210188 -0.000108270 -0.000070508 29 1 0.000125898 0.000035107 0.000048102 30 1 0.000079261 0.000026661 0.000030637 31 1 -0.000010092 0.000072252 0.000127111 32 1 -0.000004962 0.000134315 0.000058763 33 8 0.000824918 -0.014177601 0.007916959 34 1 0.000548872 -0.000488168 0.000146901 35 1 -0.000115594 -0.012974174 0.015171483 36 8 0.005625786 0.026952907 -0.032442892 37 1 -0.001878192 0.002152705 -0.002303177 ------------------------------------------------------------------- Cartesian Forces: Max 0.042034065 RMS 0.008417880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045435139 RMS 0.004574679 Search for a saddle point. Step number 2 out of a maximum of 195 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 --- -0.06133 -0.01450 -0.00003 0.00073 0.00294 Eigenvalues --- 0.00370 0.00436 0.00440 0.00679 0.01062 Eigenvalues --- 0.01198 0.01351 0.01436 0.01561 0.01702 Eigenvalues --- 0.01746 0.01797 0.01834 0.01908 0.01983 Eigenvalues --- 0.02040 0.02049 0.02102 0.02163 0.02307 Eigenvalues --- 0.02341 0.02384 0.02436 0.02586 0.02667 Eigenvalues --- 0.02728 0.02790 0.02808 0.02855 0.03202 Eigenvalues --- 0.03291 0.04090 0.05909 0.06697 0.08310 Eigenvalues --- 0.08406 0.08516 0.09953 0.10786 0.10796 Eigenvalues --- 0.11068 0.11345 0.11393 0.11672 0.11782 Eigenvalues --- 0.12410 0.12466 0.12561 0.14109 0.15003 Eigenvalues --- 0.17455 0.17638 0.17826 0.18082 0.18440 Eigenvalues --- 0.18847 0.19427 0.19685 0.21336 0.21762 Eigenvalues --- 0.21855 0.22612 0.25360 0.27922 0.29238 Eigenvalues --- 0.31903 0.32559 0.32978 0.33154 0.33855 Eigenvalues --- 0.34155 0.34543 0.35447 0.35630 0.35729 Eigenvalues --- 0.35825 0.35886 0.36104 0.36466 0.36499 Eigenvalues --- 0.36712 0.36768 0.37425 0.39325 0.40080 Eigenvalues --- 0.41099 0.41952 0.44197 0.44731 0.44849 Eigenvalues --- 0.45885 0.46410 0.48961 0.49640 0.49873 Eigenvalues --- 0.51565 0.52293 0.52319 0.52567 0.67977 Eigenvectors required to have negative eigenvalues: R38 R19 R16 D35 R33 1 0.82869 -0.48151 -0.20547 -0.06897 -0.05266 D39 R14 D33 A24 D26 1 0.05176 0.05098 0.05087 -0.04711 0.04615 RFO step: Lambda0=5.135166261D-03 Lambda=-4.76224046D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.275 Iteration 1 RMS(Cart)= 0.03606880 RMS(Int)= 0.00200332 Iteration 2 RMS(Cart)= 0.00292896 RMS(Int)= 0.00015506 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00015504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70553 0.00042 0.00000 -0.00004 -0.00004 2.70549 R2 2.06651 -0.00007 0.00000 -0.00001 -0.00001 2.06650 R3 2.07739 -0.00010 0.00000 0.00001 0.00001 2.07739 R4 2.07758 -0.00012 0.00000 -0.00007 -0.00007 2.07751 R5 2.57843 -0.00177 0.00000 0.00016 0.00016 2.57859 R6 2.65331 0.00042 0.00000 -0.00041 -0.00041 2.65290 R7 2.65656 0.00049 0.00000 -0.00021 -0.00021 2.65635 R8 2.64083 -0.00096 0.00000 0.00069 0.00069 2.64152 R9 2.05417 -0.00011 0.00000 0.00000 0.00000 2.05418 R10 2.65628 -0.00017 0.00000 -0.00145 -0.00145 2.65482 R11 2.05781 -0.00001 0.00000 -0.00017 -0.00017 2.05764 R12 2.78247 -0.00157 0.00000 0.00627 0.00627 2.78874 R13 2.66734 0.00002 0.00000 -0.00086 -0.00086 2.66648 R14 2.65180 0.01757 0.00000 0.02646 0.02646 2.67826 R15 2.05320 0.00053 0.00000 0.00336 0.00357 2.05677 R16 3.96942 -0.01388 0.00000 -0.22478 -0.22445 3.74497 R17 2.71892 0.01480 0.00000 0.00624 0.00624 2.72516 R18 2.06135 0.00025 0.00000 -0.00018 -0.00018 2.06117 R19 2.93271 -0.02561 0.00000 -0.15073 -0.15073 2.78198 R20 2.69560 -0.00524 0.00000 -0.00184 -0.00184 2.69377 R21 2.69633 -0.00513 0.00000 -0.00103 -0.00102 2.69530 R22 2.61224 0.00222 0.00000 0.00110 0.00110 2.61334 R23 2.05566 -0.00009 0.00000 -0.00017 -0.00017 2.05549 R24 2.66342 -0.00332 0.00000 -0.00133 -0.00133 2.66209 R25 2.05418 -0.00007 0.00000 0.00001 0.00001 2.05419 R26 2.66342 -0.00295 0.00000 -0.00024 -0.00024 2.66318 R27 2.69898 0.00499 0.00000 0.00112 0.00112 2.70010 R28 2.61074 0.00193 0.00000 0.00014 0.00014 2.61088 R29 2.05414 -0.00008 0.00000 0.00003 0.00003 2.05417 R30 2.06035 -0.00012 0.00000 -0.00001 -0.00001 2.06033 R31 2.35585 -0.00552 0.00000 -0.00070 -0.00070 2.35514 R32 2.35582 -0.00556 0.00000 -0.00070 -0.00070 2.35512 R33 4.28735 -0.00313 0.00000 -0.06479 -0.06518 4.22217 R34 2.62663 -0.00121 0.00000 0.00030 0.00030 2.62693 R35 2.06162 -0.00024 0.00000 -0.00008 -0.00008 2.06154 R36 2.05917 -0.00014 0.00000 -0.00004 -0.00004 2.05913 R37 1.82764 -0.00062 0.00000 -0.00022 -0.00022 1.82742 R38 3.01068 -0.04544 0.00000 -0.09040 -0.09040 2.92028 R39 1.82501 0.00119 0.00000 -0.00005 -0.00005 1.82497 A1 1.84445 -0.00007 0.00000 0.00006 0.00006 1.84451 A2 1.93804 -0.00010 0.00000 -0.00018 -0.00018 1.93786 A3 1.93749 -0.00007 0.00000 0.00007 0.00007 1.93755 A4 1.91301 0.00005 0.00000 0.00004 0.00004 1.91305 A5 1.91330 0.00005 0.00000 0.00003 0.00003 1.91334 A6 1.91626 0.00012 0.00000 -0.00001 -0.00001 1.91624 A7 2.06405 0.00027 0.00000 -0.00022 -0.00022 2.06383 A8 2.17329 -0.00025 0.00000 -0.00015 -0.00015 2.17314 A9 2.02475 -0.00033 0.00000 -0.00008 -0.00008 2.02467 A10 2.08514 0.00058 0.00000 0.00024 0.00024 2.08537 A11 2.08908 -0.00027 0.00000 -0.00003 -0.00003 2.08905 A12 2.11444 0.00023 0.00000 0.00013 0.00013 2.11457 A13 2.07967 0.00005 0.00000 -0.00010 -0.00010 2.07957 A14 2.12547 -0.00068 0.00000 -0.00070 -0.00070 2.12477 A15 2.06043 0.00009 0.00000 0.00023 0.00023 2.06066 A16 2.09725 0.00059 0.00000 0.00046 0.00046 2.09772 A17 2.15202 -0.00045 0.00000 -0.00163 -0.00163 2.15039 A18 2.04918 0.00127 0.00000 0.00123 0.00123 2.05041 A19 2.08199 -0.00083 0.00000 0.00040 0.00040 2.08239 A20 2.14721 0.00096 0.00000 -0.01024 -0.01067 2.13655 A21 1.98947 -0.00037 0.00000 -0.00394 -0.00527 1.98420 A22 1.72439 0.00243 0.00000 0.01982 0.01974 1.74413 A23 2.05692 -0.00145 0.00000 -0.01348 -0.01403 2.04289 A24 1.88397 -0.00478 0.00000 -0.02045 -0.02039 1.86358 A25 2.17970 -0.00035 0.00000 -0.00766 -0.00813 2.17158 A26 2.07686 -0.00040 0.00000 -0.00133 -0.00182 2.07504 A27 1.56891 0.00102 0.00000 0.03937 0.03947 1.60838 A28 2.01896 0.00008 0.00000 0.00269 0.00232 2.02128 A29 1.68021 0.00205 0.00000 -0.00131 -0.00117 1.67904 A30 1.57740 0.00199 0.00000 0.00819 0.00819 1.58559 A31 2.15742 -0.00090 0.00000 -0.00004 -0.00004 2.15738 A32 2.08644 -0.00093 0.00000 0.00003 0.00003 2.08647 A33 2.03932 0.00182 0.00000 -0.00000 -0.00000 2.03932 A34 2.12301 -0.00052 0.00000 0.00021 0.00021 2.12322 A35 2.09063 0.00054 0.00000 0.00106 0.00106 2.09170 A36 2.06948 -0.00002 0.00000 -0.00126 -0.00127 2.06821 A37 2.09104 -0.00081 0.00000 -0.00009 -0.00009 2.09095 A38 2.10654 0.00033 0.00000 -0.00020 -0.00020 2.10634 A39 2.08558 0.00048 0.00000 0.00028 0.00028 2.08586 A40 2.09837 0.00080 0.00000 -0.00024 -0.00024 2.09813 A41 2.09265 -0.00056 0.00000 -0.00009 -0.00009 2.09256 A42 2.09215 -0.00024 0.00000 0.00033 0.00033 2.09248 A43 2.08423 -0.00071 0.00000 0.00004 0.00004 2.08427 A44 2.08903 0.00045 0.00000 0.00012 0.00012 2.08915 A45 2.10992 0.00026 0.00000 -0.00015 -0.00015 2.10977 A46 2.13034 -0.00059 0.00000 0.00009 0.00009 2.13043 A47 2.07342 0.00043 0.00000 0.00016 0.00016 2.07357 A48 2.07942 0.00016 0.00000 -0.00024 -0.00024 2.07918 A49 2.07740 -0.00072 0.00000 0.00010 0.00010 2.07750 A50 2.07899 -0.00105 0.00000 -0.00024 -0.00024 2.07875 A51 2.12679 0.00177 0.00000 0.00015 0.00015 2.12694 A52 2.12260 -0.00061 0.00000 -0.00050 -0.00050 2.12210 A53 2.08277 0.00025 0.00000 0.00027 0.00027 2.08304 A54 2.07781 0.00036 0.00000 0.00023 0.00023 2.07804 A55 2.09489 -0.00029 0.00000 -0.00023 -0.00023 2.09466 A56 2.07789 0.00023 0.00000 0.00020 0.00020 2.07809 A57 2.11041 0.00006 0.00000 0.00003 0.00003 2.11044 A58 1.72032 -0.00048 0.00000 0.00987 0.01005 1.73038 A59 1.86583 -0.00011 0.00000 0.01132 0.01150 1.87734 A60 1.81739 -0.00633 0.00000 0.00217 0.00217 1.81956 A61 3.24114 -0.00051 0.00000 -0.01460 -0.01460 3.22654 A62 3.07631 -0.00104 0.00000 0.00829 0.00829 3.08460 D1 -3.14002 -0.00003 0.00000 -0.00014 -0.00014 -3.14016 D2 -1.06694 -0.00006 0.00000 -0.00016 -0.00016 -1.06710 D3 1.07003 -0.00001 0.00000 -0.00025 -0.00025 1.06978 D4 0.00527 -0.00007 0.00000 -0.00115 -0.00115 0.00412 D5 -3.13762 -0.00005 0.00000 -0.00063 -0.00064 -3.13826 D6 -3.13862 0.00001 0.00000 -0.00005 -0.00005 -3.13866 D7 0.00431 -0.00001 0.00000 -0.00041 -0.00041 0.00390 D8 0.00432 -0.00002 0.00000 -0.00058 -0.00058 0.00374 D9 -3.13594 -0.00003 0.00000 -0.00094 -0.00094 -3.13688 D10 -3.13988 0.00001 0.00000 -0.00017 -0.00017 -3.14005 D11 -0.00001 0.00004 0.00000 0.00052 0.00052 0.00051 D12 0.00047 0.00003 0.00000 0.00032 0.00032 0.00079 D13 3.14035 0.00006 0.00000 0.00101 0.00101 3.14136 D14 -0.00323 -0.00006 0.00000 -0.00057 -0.00057 -0.00379 D15 -3.13533 0.00002 0.00000 -0.00022 -0.00022 -3.13554 D16 3.13706 -0.00004 0.00000 -0.00021 -0.00021 3.13685 D17 0.00496 0.00004 0.00000 0.00014 0.00014 0.00510 D18 3.13612 0.00012 0.00000 0.00379 0.00379 3.13991 D19 -0.00261 0.00012 0.00000 0.00190 0.00190 -0.00071 D20 -0.01516 0.00004 0.00000 0.00343 0.00343 -0.01173 D21 3.12929 0.00004 0.00000 0.00154 0.00154 3.13084 D22 -0.40926 0.00033 0.00000 -0.02304 -0.02296 -0.43222 D23 -3.09795 0.00279 0.00000 0.04606 0.04619 -3.05176 D24 1.65363 -0.00340 0.00000 -0.03879 -0.03900 1.61463 D25 2.72943 0.00033 0.00000 -0.02112 -0.02104 2.70838 D26 0.04073 0.00279 0.00000 0.04798 0.04811 0.08885 D27 -1.49087 -0.00339 0.00000 -0.03687 -0.03708 -1.52795 D28 0.00754 -0.00011 0.00000 -0.00217 -0.00217 0.00537 D29 -3.13452 -0.00013 0.00000 -0.00202 -0.00202 -3.13653 D30 -3.13132 -0.00011 0.00000 -0.00397 -0.00398 -3.13529 D31 0.00981 -0.00013 0.00000 -0.00382 -0.00382 0.00599 D32 -2.99527 -0.00254 0.00000 0.00027 0.00027 -2.99499 D33 0.28503 0.00349 0.00000 0.05683 0.05673 0.34175 D34 -1.29228 0.00064 0.00000 0.02566 0.02556 -1.26672 D35 -0.32286 -0.00480 0.00000 -0.06898 -0.06891 -0.39177 D36 2.95743 0.00123 0.00000 -0.01243 -0.01245 2.94497 D37 1.38013 -0.00161 0.00000 -0.04360 -0.04362 1.33650 D38 1.30307 -0.00237 0.00000 -0.00256 -0.00244 1.30064 D39 -1.69982 0.00366 0.00000 0.05399 0.05402 -1.64581 D40 3.00606 0.00082 0.00000 0.02282 0.02285 3.02891 D41 0.06358 -0.00016 0.00000 0.00482 0.00551 0.06909 D42 2.31573 0.00005 0.00000 -0.00563 -0.00561 2.31013 D43 0.00721 0.00287 0.00000 0.03875 0.03875 0.04596 D44 -3.13702 0.00273 0.00000 0.03466 0.03466 -3.10237 D45 3.01422 -0.00301 0.00000 -0.01638 -0.01640 2.99782 D46 -0.13001 -0.00316 0.00000 -0.02048 -0.02050 -0.15051 D47 -1.63794 0.00023 0.00000 -0.00750 -0.00748 -1.64542 D48 1.50101 0.00008 0.00000 -0.01159 -0.01157 1.48944 D49 0.71209 -0.00002 0.00000 0.00203 0.00204 0.71413 D50 2.89803 0.00003 0.00000 -0.00147 -0.00134 2.89669 D51 -1.36547 0.00026 0.00000 0.00193 0.00179 -1.36368 D52 3.12714 -0.00028 0.00000 -0.00407 -0.00407 3.12307 D53 -0.02694 -0.00019 0.00000 -0.00309 -0.00309 -0.03003 D54 -0.01188 -0.00013 0.00000 -0.00007 -0.00007 -0.01196 D55 3.11723 -0.00005 0.00000 0.00090 0.00090 3.11813 D56 -3.12777 0.00026 0.00000 0.00323 0.00323 -3.12453 D57 0.01093 0.00024 0.00000 0.00393 0.00393 0.01486 D58 0.01137 0.00012 0.00000 -0.00059 -0.00059 0.01078 D59 -3.13312 0.00010 0.00000 0.00011 0.00011 -3.13301 D60 0.00486 0.00008 0.00000 0.00079 0.00079 0.00565 D61 3.13841 0.00004 0.00000 0.00024 0.00024 3.13866 D62 -3.12440 -0.00001 0.00000 -0.00019 -0.00019 -3.12459 D63 0.00916 -0.00004 0.00000 -0.00074 -0.00074 0.00842 D64 0.00329 -0.00003 0.00000 -0.00086 -0.00086 0.00242 D65 3.13871 -0.00006 0.00000 -0.00106 -0.00106 3.13766 D66 -3.13037 0.00001 0.00000 -0.00032 -0.00032 -3.13069 D67 0.00506 -0.00003 0.00000 -0.00052 -0.00052 0.00454 D68 -0.00382 0.00002 0.00000 0.00022 0.00022 -0.00361 D69 3.13623 -0.00005 0.00000 -0.00027 -0.00027 3.13596 D70 -3.13925 0.00005 0.00000 0.00041 0.00041 -3.13884 D71 0.00080 -0.00002 0.00000 -0.00008 -0.00008 0.00072 D72 3.14022 0.00004 0.00000 0.00032 0.00032 3.14054 D73 -0.00012 0.00001 0.00000 0.00035 0.00036 0.00023 D74 -0.00752 0.00001 0.00000 0.00012 0.00012 -0.00739 D75 3.13533 -0.00002 0.00000 0.00016 0.00016 3.13549 D76 -0.00377 -0.00006 0.00000 0.00052 0.00052 -0.00325 D77 3.14072 -0.00004 0.00000 -0.00018 -0.00018 3.14054 D78 3.13938 0.00001 0.00000 0.00102 0.00102 3.14039 D79 0.00069 0.00004 0.00000 0.00032 0.00032 0.00100 D80 -1.33472 0.00026 0.00000 -0.00936 -0.00867 -1.34339 D81 -0.00657 0.00005 0.00000 0.00110 0.00110 -0.00547 D82 3.13677 0.00001 0.00000 0.00040 0.00040 3.13717 D83 3.13549 0.00007 0.00000 0.00095 0.00094 3.13643 D84 -0.00436 0.00003 0.00000 0.00025 0.00024 -0.00411 Item Value Threshold Converged? Maximum Force 0.045435 0.000450 NO RMS Force 0.004575 0.000300 NO Maximum Displacement 0.241160 0.001800 NO RMS Displacement 0.037498 0.001200 NO Predicted change in Energy=-1.401456D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.000185 -0.924979 -0.634544 2 8 0 -6.318284 -0.053279 0.273680 3 6 0 -4.964594 0.071419 0.155702 4 6 0 -4.184984 -0.595010 -0.802887 5 6 0 -2.801753 -0.395420 -0.830754 6 6 0 -2.160574 0.463756 0.077196 7 6 0 -0.703333 0.696666 0.078301 8 6 0 0.217316 -0.247368 -0.441192 9 6 0 1.649798 -0.147209 -0.308555 10 6 0 2.304587 0.893640 0.412472 11 6 0 3.681605 0.938433 0.531985 12 6 0 4.469851 -0.059234 -0.074494 13 6 0 3.859679 -1.099337 -0.803871 14 6 0 2.482933 -1.133543 -0.914644 15 1 0 2.015930 -1.939791 -1.480848 16 1 0 4.476252 -1.861896 -1.272865 17 7 0 5.893010 -0.012199 0.043664 18 8 0 6.574701 -0.903716 -0.498303 19 8 0 6.417491 0.917773 0.686528 20 1 0 4.164743 1.741094 1.083300 21 1 0 1.717460 1.683549 0.875572 22 1 0 -0.143431 -1.009745 -1.132800 23 1 0 -0.360882 1.320546 0.901773 24 6 0 -2.966716 1.126024 1.027237 25 6 0 -4.342958 0.935712 1.073579 26 1 0 -4.954612 1.449663 1.814568 27 1 0 -2.501059 1.804014 1.743899 28 1 0 -2.223454 -0.921094 -1.588937 29 1 0 -4.637864 -1.266013 -1.528334 30 1 0 -8.057422 -0.868604 -0.360831 31 1 0 -6.869926 -0.591810 -1.674020 32 1 0 -6.645942 -1.960274 -0.528288 33 8 0 -0.611132 2.291009 -1.095116 34 1 0 -1.557351 2.435320 -1.232907 35 1 0 0.015062 -1.155493 0.699712 36 8 0 -0.058845 -2.174427 1.859196 37 1 0 -0.996595 -2.207037 2.087659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431684 0.000000 3 C 2.400194 1.364531 0.000000 4 C 2.839468 2.450191 1.403856 0.000000 5 C 4.236244 3.701733 2.422584 1.397834 0.000000 6 C 5.084977 4.194340 2.832423 2.448217 1.404872 7 C 6.541272 5.668181 4.307583 3.816650 2.534246 8 C 7.251819 6.577446 5.225907 4.430793 3.047697 9 C 8.690996 7.989878 6.634268 5.872782 4.488943 10 C 9.538470 8.675819 7.320040 6.768140 5.411285 11 C 10.905675 10.052264 8.697705 8.125058 6.757970 12 C 11.516289 10.793754 9.438158 8.701942 7.318551 13 C 10.862584 10.288163 8.953170 8.060456 6.698574 14 C 9.489546 8.946536 7.619924 6.690562 5.336644 15 H 9.112432 8.723326 7.446541 6.381176 5.100762 16 H 11.532298 11.053729 9.742078 8.766008 7.437431 17 N 12.943246 12.213530 10.858504 10.130266 8.747021 18 O 13.575587 12.944044 11.598877 10.768421 9.396105 19 O 13.607902 12.779411 11.425846 10.812925 9.435098 20 H 11.606660 10.666261 9.327007 8.873163 7.533948 21 H 9.224002 8.243302 6.911369 6.545830 5.258987 22 H 6.875356 6.404828 5.106150 4.076150 2.745050 23 H 7.175166 6.145937 4.828157 4.604234 3.450223 24 C 4.820478 3.632027 2.421422 2.792040 2.407101 25 C 3.666158 2.349437 1.405679 2.426765 2.788137 26 H 3.977618 2.548092 2.156732 3.409411 3.877739 27 H 5.774645 4.492470 3.404887 3.882916 3.399524 28 H 4.871144 4.581493 3.397454 2.138178 1.088854 29 H 2.548672 2.746232 2.175191 1.087023 2.148454 30 H 1.093547 2.022859 3.273535 3.907178 5.297809 31 H 1.099309 2.094721 2.723609 2.822729 4.159291 32 H 1.099370 2.094551 2.724436 2.827660 4.161495 33 O 7.167616 6.319880 5.044181 4.602926 3.476436 34 H 6.424492 5.579374 4.373279 4.033890 3.118229 35 H 7.144723 6.442643 5.157347 4.495812 3.294614 36 O 7.480780 6.796596 5.657924 5.158127 4.233704 37 H 6.715442 6.020762 4.966774 4.595619 3.880424 6 7 8 9 10 6 C 0.000000 7 C 1.475738 0.000000 8 C 2.535505 1.417275 0.000000 9 C 3.878275 2.529626 1.442091 0.000000 10 C 4.498320 3.032829 2.527319 1.425481 0.000000 11 C 5.879049 4.414970 3.788733 2.452217 1.382920 12 C 6.652749 5.230350 4.272460 2.831117 2.415258 13 C 6.281957 4.982462 3.758217 2.456717 2.805309 14 C 5.009717 3.806297 2.478403 1.426293 2.429509 15 H 5.064358 4.095881 2.679588 2.172941 3.419987 16 H 7.160921 5.932958 4.630001 3.443674 3.892231 17 N 8.067706 6.634412 5.701218 4.259945 3.719320 18 O 8.860373 7.474187 6.391431 4.986279 4.721639 19 O 8.611656 7.150172 6.408702 4.985506 4.122094 20 H 6.530963 5.079273 4.675493 3.439171 2.151364 21 H 4.143000 2.733096 2.777181 2.181378 1.087721 22 H 2.775637 2.166124 1.090724 2.153838 3.464612 23 H 2.157060 1.088395 2.143880 2.768038 2.743427 24 C 1.411043 2.491531 3.765707 4.971686 5.312116 25 C 2.445061 3.780819 4.948769 6.244689 6.680471 26 H 3.434694 4.653493 5.892131 7.118699 7.414244 27 H 2.165669 2.689285 4.046277 5.024883 5.069094 28 H 2.167432 2.776256 2.780033 4.152151 5.272766 29 H 3.421519 4.681231 5.078611 6.501867 7.525188 30 H 6.061341 7.531635 8.298415 9.734128 10.539200 31 H 5.134099 6.538935 7.201911 8.639900 9.525320 32 H 5.134301 6.537728 7.074316 8.494397 9.441495 33 O 2.667198 1.981752 2.749055 3.416928 3.567476 34 H 2.442809 2.339131 3.312562 4.220153 4.471981 35 H 2.782604 2.081522 1.472162 2.169239 3.085998 36 O 3.814813 3.439495 3.013571 3.424648 4.134230 37 H 3.539766 3.543305 3.421838 4.121665 4.828898 11 12 13 14 15 11 C 0.000000 12 C 1.408718 0.000000 13 C 2.443098 1.409296 0.000000 14 C 2.796898 2.409945 1.381619 0.000000 15 H 3.887177 3.396477 2.136369 1.090282 0.000000 16 H 3.425024 2.164653 1.087021 2.152241 2.470326 17 N 2.456108 1.428830 2.456546 3.715426 4.590370 18 O 3.581202 2.307197 2.739158 4.119312 4.777158 19 O 2.740324 2.308028 3.582237 4.717244 5.677757 20 H 1.087030 2.162119 3.423818 3.883787 4.974049 21 H 2.128642 3.393461 3.892825 3.424446 4.332481 22 H 4.604108 4.827614 4.017600 2.638315 2.376755 23 H 4.077310 5.117898 5.155404 4.172434 4.685714 24 C 6.669381 7.610596 7.409781 6.210895 6.365255 25 C 8.042820 8.942796 8.657338 7.404569 7.431627 26 H 8.745892 9.729637 9.541769 8.332984 8.422388 27 H 6.359505 7.441226 7.441745 6.366888 6.694644 28 H 6.544149 6.916406 6.136172 4.759190 4.361399 29 H 8.849750 9.301637 8.529998 7.148420 6.687990 30 H 11.910804 12.556657 11.927565 10.558218 10.191874 31 H 10.887742 11.464409 10.776789 9.399261 8.989594 32 H 10.778911 11.286307 10.544440 9.174372 8.714115 33 O 4.785866 5.690493 5.618489 4.618806 4.994989 34 H 5.727319 6.625095 6.482444 5.400182 5.654326 35 H 4.225660 4.652562 4.128559 2.949070 3.061608 36 O 5.044042 5.359318 4.858248 3.903622 3.938990 37 H 5.848048 6.258594 5.759457 4.719462 4.677710 16 17 18 19 20 16 H 0.000000 17 N 2.676160 0.000000 18 O 2.433422 1.246288 0.000000 19 O 3.915889 1.246275 2.178614 0.000000 20 H 4.316259 2.672412 3.912082 2.431082 0.000000 21 H 4.979648 4.582887 5.672236 4.765757 2.456758 22 H 4.699708 6.230392 6.748862 7.076085 5.571228 23 H 6.185051 6.451645 7.416864 6.793739 4.548747 24 C 8.343614 8.986529 9.873487 9.392698 7.158153 25 C 9.545202 10.331230 11.182558 10.767423 8.545743 26 H 10.461351 11.088014 11.992199 11.440284 9.153268 27 H 8.439350 8.754989 9.732867 9.024632 6.698751 28 H 6.772819 8.328773 8.865513 9.122779 7.418703 29 H 9.137147 10.721126 11.265604 11.484572 9.661740 30 H 12.606007 13.982546 14.632811 14.622284 12.580833 31 H 11.424089 12.891041 13.499541 13.579635 11.610736 32 H 11.147523 12.702261 13.262828 13.431761 11.539855 33 O 6.569604 6.993243 7.886612 7.379808 5.277963 34 H 7.407565 7.945304 8.821512 8.341779 6.212015 35 H 4.928721 6.023935 6.672893 6.729762 5.075156 36 O 5.520379 6.587561 7.153771 7.271848 5.811369 37 H 6.431508 7.514113 8.106194 8.166779 6.575400 21 22 23 24 25 21 H 0.000000 22 H 3.840612 0.000000 23 H 2.109967 3.101133 0.000000 24 C 4.719675 4.147071 2.616094 0.000000 25 C 6.109593 5.127274 4.004316 1.390112 0.000000 26 H 6.741881 6.154927 4.685320 2.162490 1.089647 27 H 4.308643 4.663801 2.350165 1.090922 2.143798 28 H 5.328111 2.131294 3.833766 3.404041 3.876728 29 H 7.407349 4.519076 5.557723 3.878856 3.421186 30 H 10.177941 7.952805 8.100819 5.640972 4.371536 31 H 9.242341 6.761163 7.256684 5.048049 4.033384 32 H 9.230100 6.599362 7.232623 5.047930 4.031929 33 O 3.110460 3.333938 2.234276 3.377921 4.524002 34 H 3.966766 3.725273 2.689074 2.967965 3.915138 35 H 3.315003 1.845119 2.512555 3.768764 4.848221 36 O 4.359673 3.211804 3.636306 4.476700 5.351989 37 H 4.896112 3.540163 3.775487 4.014370 4.701423 26 27 28 29 30 26 H 0.000000 27 H 2.480016 0.000000 28 H 4.966242 4.314055 0.000000 29 H 4.318590 4.969759 2.439676 0.000000 30 H 4.442313 6.515055 5.962061 3.635158 0.000000 31 H 4.472838 6.042279 4.658902 2.336210 1.791989 32 H 4.469591 6.042578 4.665111 2.348290 1.792223 33 O 5.295276 3.445141 3.627816 5.390237 8.122165 34 H 4.669048 3.185986 3.440344 4.824594 7.343524 35 H 5.720786 4.022421 3.209954 5.160050 8.146904 36 O 6.091351 4.669657 4.259812 5.767842 8.403031 37 H 5.395548 4.297688 4.083649 5.217257 7.592218 31 32 33 34 35 31 H 0.000000 32 H 1.798767 0.000000 33 O 6.915077 7.403623 0.000000 34 H 6.130379 6.761027 0.967027 0.000000 35 H 7.304478 6.820896 3.935976 4.370519 0.000000 36 O 7.834483 7.009693 5.382667 5.749469 1.545346 37 H 7.159274 6.230505 5.523682 5.735162 2.013850 36 37 36 O 0.000000 37 H 0.965730 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.000491 -0.998728 -0.505741 2 8 0 -6.317878 -0.019093 0.284243 3 6 0 -4.964263 0.089432 0.150473 4 6 0 -4.185386 -0.693206 -0.716499 5 6 0 -2.802160 -0.498981 -0.770395 6 6 0 -2.160271 0.468201 0.020934 7 6 0 -0.703012 0.699137 -0.008495 8 6 0 0.217197 -0.303259 -0.404837 9 6 0 1.649780 -0.187336 -0.286957 10 6 0 2.305160 0.936371 0.295927 11 6 0 3.682266 0.995720 0.407841 12 6 0 4.470006 -0.070875 -0.067897 13 6 0 3.859238 -1.194908 -0.659191 14 6 0 2.482410 -1.242648 -0.763776 15 1 0 2.014945 -2.114059 -1.222941 16 1 0 4.475420 -2.010843 -1.028220 17 7 0 5.893252 -0.009481 0.042356 18 8 0 6.574491 -0.962592 -0.382764 19 8 0 6.418259 0.994360 0.561847 20 1 0 4.165856 1.861685 0.852680 21 1 0 1.718421 1.778684 0.655624 22 1 0 -0.144100 -1.147059 -0.994027 23 1 0 -0.359929 1.422266 0.729056 24 6 0 -2.965686 1.245633 0.879973 25 6 0 -4.341909 1.062952 0.951014 26 1 0 -4.952997 1.666743 1.621341 27 1 0 -2.499469 2.008884 1.504634 28 1 0 -2.224440 -1.116575 -1.456268 29 1 0 -4.638832 -1.450641 -1.350768 30 1 0 -8.057527 -0.907956 -0.240639 31 1 0 -6.870948 -0.799965 -1.579143 32 1 0 -6.646247 -2.012275 -0.269419 33 8 0 -0.611530 2.131946 -1.374522 34 1 0 -1.557837 2.257790 -1.528826 35 1 0 0.015689 -1.059481 0.842073 36 8 0 -0.057466 -1.923287 2.121362 37 1 0 -0.995056 -1.926535 2.352769 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9730080 0.0959559 0.0934942 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1532.9511658121 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.37D-06 NBF= 627 NBsUse= 625 1.00D-06 EigRej= 9.83D-07 NBFU= 625 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999601 0.028244 0.000095 0.000073 Ang= 3.24 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 26249292. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1367. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 2638 678. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2616. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2540 1748. Error on total polarization charges = 0.02831 SCF Done: E(RB3LYP) = -1012.19557210 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0065 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 -0.000254575 -0.000318662 -0.000328138 2 8 0.001436256 0.000245922 0.000020369 3 6 -0.000880654 -0.000101780 0.000083681 4 6 0.000330585 -0.000014353 -0.000357894 5 6 0.000391162 -0.000115068 -0.000270621 6 6 -0.001129714 -0.003238047 0.002883537 7 6 -0.009418098 0.041206443 -0.019874106 8 6 -0.005764226 -0.041580450 0.033522380 9 6 0.016681328 0.006382045 -0.006307242 10 6 -0.004394312 -0.002637560 -0.001968375 11 6 0.003608262 -0.001326141 -0.000234969 12 6 -0.007016148 -0.000087772 -0.000483733 13 6 0.002930324 0.001059887 0.001401015 14 6 -0.004504024 0.001978215 0.001243461 15 1 0.000139031 0.000144990 -0.000161004 16 1 -0.000079487 0.000042101 -0.000051101 17 7 0.008871776 0.000297517 0.000677293 18 8 -0.002803903 0.002487781 0.001437486 19 8 -0.002459425 -0.002641690 -0.001863224 20 1 -0.000073829 -0.000007787 -0.000020864 21 1 0.000212545 0.000206527 -0.000130303 22 1 0.000772150 0.006112587 -0.007572794 23 1 -0.000640654 -0.003964603 0.001661390 24 6 0.000022172 0.000290075 0.000569938 25 6 0.000453777 0.000546269 0.000055751 26 1 0.000106792 -0.000032710 -0.000038462 27 1 -0.000017155 -0.000338584 0.000052175 28 1 -0.000144986 -0.000169182 0.000012123 29 1 0.000103674 0.000021345 0.000049934 30 1 0.000056018 0.000018133 0.000026196 31 1 -0.000011295 0.000050787 0.000083036 32 1 -0.000008799 0.000086770 0.000045503 33 8 -0.000450552 -0.018322443 0.012526287 34 1 0.000550799 0.000271024 -0.000224347 35 1 0.000342651 -0.011030637 0.011958576 36 8 0.004486523 0.022956738 -0.026779413 37 1 -0.001443989 0.001522315 -0.001643545 ------------------------------------------------------------------- Cartesian Forces: Max 0.041580450 RMS 0.008403542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037613246 RMS 0.003975717 Search for a saddle point. Step number 3 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06238 -0.01800 -0.00002 0.00073 0.00294 Eigenvalues --- 0.00372 0.00436 0.00440 0.00690 0.01183 Eigenvalues --- 0.01248 0.01351 0.01436 0.01561 0.01702 Eigenvalues --- 0.01747 0.01797 0.01835 0.01933 0.01982 Eigenvalues --- 0.02038 0.02062 0.02103 0.02163 0.02308 Eigenvalues --- 0.02352 0.02384 0.02436 0.02590 0.02707 Eigenvalues --- 0.02789 0.02804 0.02851 0.03060 0.03227 Eigenvalues --- 0.03629 0.04105 0.05937 0.06839 0.08310 Eigenvalues --- 0.08406 0.08488 0.09926 0.10786 0.10796 Eigenvalues --- 0.11067 0.11345 0.11392 0.11670 0.11781 Eigenvalues --- 0.12409 0.12466 0.12561 0.14090 0.14991 Eigenvalues --- 0.17454 0.17637 0.17830 0.18082 0.18440 Eigenvalues --- 0.18847 0.19427 0.19687 0.21334 0.21762 Eigenvalues --- 0.21855 0.22612 0.25362 0.27922 0.29238 Eigenvalues --- 0.31904 0.32558 0.32978 0.33154 0.33864 Eigenvalues --- 0.34155 0.34543 0.35446 0.35588 0.35729 Eigenvalues --- 0.35736 0.35852 0.36104 0.36466 0.36494 Eigenvalues --- 0.36711 0.36767 0.37425 0.39325 0.40088 Eigenvalues --- 0.41099 0.41952 0.44197 0.44737 0.44851 Eigenvalues --- 0.45885 0.46410 0.48974 0.49692 0.49873 Eigenvalues --- 0.51565 0.52293 0.52319 0.52568 0.67978 Eigenvectors required to have negative eigenvalues: R38 R19 R16 D35 R33 1 -0.81728 0.47228 0.24334 0.08079 0.06840 D33 D39 R14 D26 D23 1 -0.05950 -0.05876 -0.05552 -0.05504 -0.05319 RFO step: Lambda0=2.137557629D-03 Lambda=-4.40616344D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.02761860 RMS(Int)= 0.00311627 Iteration 2 RMS(Cart)= 0.00508412 RMS(Int)= 0.00018563 Iteration 3 RMS(Cart)= 0.00001540 RMS(Int)= 0.00018537 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00018537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70549 0.00031 0.00000 -0.00037 -0.00037 2.70512 R2 2.06650 -0.00005 0.00000 0.00005 0.00005 2.06656 R3 2.07739 -0.00006 0.00000 0.00011 0.00011 2.07751 R4 2.07751 -0.00008 0.00000 0.00004 0.00004 2.07755 R5 2.57859 -0.00123 0.00000 0.00122 0.00122 2.57981 R6 2.65290 0.00025 0.00000 -0.00085 -0.00085 2.65205 R7 2.65635 0.00033 0.00000 -0.00056 -0.00056 2.65579 R8 2.64152 -0.00061 0.00000 0.00137 0.00137 2.64289 R9 2.05418 -0.00009 0.00000 0.00001 0.00001 2.05419 R10 2.65482 -0.00020 0.00000 -0.00199 -0.00198 2.65284 R11 2.05764 -0.00000 0.00000 -0.00011 -0.00011 2.05752 R12 2.78874 0.00003 0.00000 0.01172 0.01172 2.80046 R13 2.66648 -0.00016 0.00000 -0.00169 -0.00169 2.66479 R14 2.67826 0.01582 0.00000 0.02966 0.02966 2.70792 R15 2.05677 0.00101 0.00000 0.00496 0.00524 2.06201 R16 3.74497 -0.01751 0.00000 -0.24565 -0.24525 3.49972 R17 2.72516 0.01085 0.00000 0.00112 0.00112 2.72627 R18 2.06117 0.00027 0.00000 -0.00010 -0.00010 2.06107 R19 2.78198 -0.02152 0.00000 -0.08359 -0.08359 2.69839 R20 2.69377 -0.00373 0.00000 0.00045 0.00046 2.69422 R21 2.69530 -0.00367 0.00000 0.00115 0.00115 2.69645 R22 2.61334 0.00164 0.00000 0.00016 0.00016 2.61350 R23 2.05549 -0.00002 0.00000 0.00008 0.00008 2.05557 R24 2.66209 -0.00239 0.00000 -0.00004 -0.00004 2.66205 R25 2.05419 -0.00005 0.00000 0.00005 0.00005 2.05424 R26 2.66318 -0.00213 0.00000 0.00095 0.00095 2.66413 R27 2.70010 0.00362 0.00000 -0.00184 -0.00184 2.69826 R28 2.61088 0.00140 0.00000 -0.00078 -0.00078 2.61011 R29 2.05417 -0.00005 0.00000 0.00008 0.00008 2.05425 R30 2.06033 -0.00008 0.00000 0.00005 0.00005 2.06039 R31 2.35514 -0.00394 0.00000 0.00081 0.00081 2.35595 R32 2.35512 -0.00397 0.00000 0.00080 0.00080 2.35592 R33 4.22217 -0.00489 0.00000 -0.08265 -0.08313 4.13904 R34 2.62693 -0.00079 0.00000 0.00101 0.00101 2.62794 R35 2.06154 -0.00018 0.00000 -0.00004 -0.00004 2.06151 R36 2.05913 -0.00010 0.00000 0.00002 0.00002 2.05915 R37 1.82742 -0.00047 0.00000 -0.00019 -0.00019 1.82723 R38 2.92028 -0.03761 0.00000 -0.10485 -0.10485 2.81543 R39 1.82497 0.00096 0.00000 0.00024 0.00024 1.82520 A1 1.84451 -0.00005 0.00000 0.00013 0.00013 1.84464 A2 1.93786 -0.00007 0.00000 0.00005 0.00005 1.93792 A3 1.93755 -0.00004 0.00000 0.00026 0.00026 1.93782 A4 1.91305 0.00003 0.00000 -0.00012 -0.00012 1.91293 A5 1.91334 0.00003 0.00000 -0.00012 -0.00012 1.91322 A6 1.91624 0.00009 0.00000 -0.00020 -0.00020 1.91604 A7 2.06383 0.00023 0.00000 -0.00050 -0.00050 2.06333 A8 2.17314 -0.00015 0.00000 0.00011 0.00011 2.17325 A9 2.02467 -0.00024 0.00000 0.00007 0.00007 2.02474 A10 2.08537 0.00039 0.00000 -0.00018 -0.00018 2.08519 A11 2.08905 -0.00020 0.00000 0.00008 0.00008 2.08913 A12 2.11457 0.00017 0.00000 0.00019 0.00019 2.11475 A13 2.07957 0.00003 0.00000 -0.00027 -0.00027 2.07930 A14 2.12477 -0.00049 0.00000 -0.00045 -0.00045 2.12432 A15 2.06066 0.00005 0.00000 0.00001 0.00001 2.06067 A16 2.09772 0.00044 0.00000 0.00043 0.00043 2.09815 A17 2.15039 -0.00037 0.00000 -0.00177 -0.00177 2.14861 A18 2.05041 0.00094 0.00000 0.00089 0.00088 2.05129 A19 2.08239 -0.00057 0.00000 0.00089 0.00089 2.08328 A20 2.13655 0.00004 0.00000 -0.01547 -0.01612 2.12043 A21 1.98420 -0.00037 0.00000 -0.00625 -0.00785 1.97635 A22 1.74413 0.00205 0.00000 0.01730 0.01730 1.76143 A23 2.04289 -0.00160 0.00000 -0.01635 -0.01745 2.02544 A24 1.86358 -0.00321 0.00000 -0.00770 -0.00758 1.85600 A25 2.17158 -0.00054 0.00000 -0.00815 -0.00866 2.16291 A26 2.07504 -0.00053 0.00000 -0.00353 -0.00407 2.07097 A27 1.60838 0.00189 0.00000 0.03633 0.03646 1.64484 A28 2.02128 0.00001 0.00000 0.00219 0.00173 2.02301 A29 1.67904 0.00180 0.00000 0.00214 0.00227 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0.00715 0.07624 D42 2.31013 -0.00009 0.00000 -0.00559 -0.00578 2.30434 D43 0.04596 0.00347 0.00000 0.03763 0.03764 0.08359 D44 -3.10237 0.00316 0.00000 0.03252 0.03253 -3.06984 D45 2.99782 -0.00311 0.00000 -0.02095 -0.02098 2.97684 D46 -0.15051 -0.00341 0.00000 -0.02605 -0.02609 -0.17659 D47 -1.64542 -0.00001 0.00000 -0.00690 -0.00687 -1.65229 D48 1.48944 -0.00032 0.00000 -0.01201 -0.01198 1.47746 D49 0.71413 -0.00002 0.00000 0.00131 0.00131 0.71544 D50 2.89669 0.00004 0.00000 -0.00165 -0.00154 2.89514 D51 -1.36368 0.00026 0.00000 0.00198 0.00187 -1.36181 D52 3.12307 -0.00044 0.00000 -0.00589 -0.00589 3.11719 D53 -0.03003 -0.00037 0.00000 -0.00554 -0.00554 -0.03557 D54 -0.01196 -0.00013 0.00000 -0.00092 -0.00092 -0.01287 D55 3.11813 -0.00006 0.00000 -0.00057 -0.00057 3.11756 D56 -3.12453 0.00042 0.00000 0.00524 0.00523 -3.11930 D57 0.01486 0.00037 0.00000 0.00502 0.00502 0.01988 D58 0.01078 0.00012 0.00000 0.00048 0.00048 0.01126 D59 -3.13301 0.00008 0.00000 0.00026 0.00026 -3.13275 D60 0.00565 0.00008 0.00000 0.00083 0.00083 0.00648 D61 3.13866 0.00004 0.00000 0.00023 0.00023 3.13888 D62 -3.12459 0.00001 0.00000 0.00048 0.00048 -3.12411 D63 0.00842 -0.00003 0.00000 -0.00013 -0.00013 0.00830 D64 0.00242 -0.00002 0.00000 -0.00027 -0.00027 0.00216 D65 3.13766 -0.00005 0.00000 -0.00052 -0.00052 3.13714 D66 -3.13069 0.00002 0.00000 0.00033 0.00033 -3.13036 D67 0.00454 -0.00001 0.00000 0.00008 0.00008 0.00463 D68 -0.00361 0.00001 0.00000 -0.00016 -0.00016 -0.00377 D69 3.13596 -0.00005 0.00000 -0.00037 -0.00037 3.13559 D70 -3.13884 0.00004 0.00000 0.00009 0.00009 -3.13875 D71 0.00072 -0.00002 0.00000 -0.00012 -0.00012 0.00061 D72 3.14054 0.00003 0.00000 0.00047 0.00047 3.14101 D73 0.00023 0.00004 0.00000 0.00073 0.00073 0.00097 D74 -0.00739 0.00000 0.00000 0.00021 0.00021 -0.00718 D75 3.13549 0.00001 0.00000 0.00048 0.00048 3.13596 D76 -0.00325 -0.00005 0.00000 0.00004 0.00004 -0.00322 D77 3.14054 -0.00001 0.00000 0.00026 0.00026 3.14080 D78 3.14039 0.00001 0.00000 0.00025 0.00025 3.14064 D79 0.00100 0.00005 0.00000 0.00046 0.00046 0.00147 D80 -1.34339 -0.00006 0.00000 -0.01204 -0.01165 -1.35503 D81 -0.00547 0.00009 0.00000 0.00146 0.00146 -0.00401 D82 3.13717 0.00004 0.00000 0.00078 0.00078 3.13795 D83 3.13643 0.00007 0.00000 0.00089 0.00089 3.13732 D84 -0.00411 0.00003 0.00000 0.00021 0.00021 -0.00390 Item Value Threshold Converged? Maximum Force 0.037613 0.000450 NO RMS Force 0.003976 0.000300 NO Maximum Displacement 0.215663 0.001800 NO RMS Displacement 0.030284 0.001200 NO Predicted change in Energy=-1.384304D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.999283 -0.931014 -0.625661 2 8 0 -6.321095 -0.054397 0.280299 3 6 0 -4.967426 0.076013 0.160781 4 6 0 -4.185768 -0.589521 -0.796101 5 6 0 -2.802775 -0.383589 -0.825817 6 6 0 -2.165848 0.481228 0.078136 7 6 0 -0.704289 0.726066 0.071113 8 6 0 0.216089 -0.251745 -0.429076 9 6 0 1.649391 -0.147571 -0.302107 10 6 0 2.305164 0.891263 0.421405 11 6 0 3.682279 0.935970 0.540824 12 6 0 4.471221 -0.059106 -0.068945 13 6 0 3.860161 -1.097075 -0.801581 14 6 0 2.483785 -1.131513 -0.911768 15 1 0 2.017072 -1.936329 -1.480298 16 1 0 4.476667 -1.857826 -1.273685 17 7 0 5.893448 -0.011745 0.048549 18 8 0 6.576185 -0.900926 -0.496913 19 8 0 6.418369 0.916175 0.694833 20 1 0 4.165074 1.737322 1.094395 21 1 0 1.718814 1.680174 0.887283 22 1 0 -0.146644 -0.997156 -1.137840 23 1 0 -0.362152 1.313838 0.924407 24 6 0 -2.972926 1.141123 1.027704 25 6 0 -4.348861 0.945166 1.075683 26 1 0 -4.961834 1.458161 1.816257 27 1 0 -2.509582 1.822335 1.742776 28 1 0 -2.222762 -0.908889 -1.582862 29 1 0 -4.635926 -1.264979 -1.519112 30 1 0 -8.056693 -0.879089 -0.351627 31 1 0 -6.871147 -0.599392 -1.665959 32 1 0 -6.640287 -1.964520 -0.517710 33 8 0 -0.597020 2.176885 -1.074927 34 1 0 -1.537203 2.338746 -1.232430 35 1 0 0.025508 -1.146696 0.667152 36 8 0 -0.065564 -2.130634 1.782169 37 1 0 -1.005624 -2.155615 2.002484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431488 0.000000 3 C 2.400215 1.365178 0.000000 4 C 2.839284 2.450432 1.403406 0.000000 5 C 4.236793 3.702761 2.422875 1.398557 0.000000 6 C 5.084472 4.194502 2.831938 2.447626 1.403822 7 C 6.546630 5.674627 4.313346 3.821456 2.537609 8 C 7.249941 6.578521 5.227254 4.430027 3.047675 9 C 8.690112 7.992280 6.636756 5.872685 4.489071 10 C 9.538856 8.679086 7.322781 6.768104 5.410346 11 C 10.906057 10.055655 8.700653 8.125309 6.757578 12 C 11.517058 10.797967 9.442410 8.703652 7.320462 13 C 10.862138 10.291531 8.957040 8.061923 6.701071 14 C 9.489502 8.950258 7.624240 6.692539 5.339896 15 H 9.112394 8.727337 7.451569 6.384140 5.105905 16 H 11.531537 11.057074 9.746195 8.767808 7.440714 17 N 12.943034 12.216816 10.861809 10.131034 8.747976 18 O 13.576111 12.948378 11.603531 10.770613 9.398973 19 O 13.608424 12.783106 11.429236 10.813775 9.435638 20 H 11.606958 10.669243 9.329209 8.872696 7.532356 21 H 9.225644 8.247260 6.914257 6.545944 5.257242 22 H 6.872071 6.404979 5.106667 4.074000 2.743876 23 H 7.175903 6.147841 4.829481 4.604667 3.449809 24 C 4.820676 3.632922 2.421579 2.791483 2.406083 25 C 3.665973 2.349781 1.405381 2.425992 2.787772 26 H 3.977728 2.548449 2.156610 3.408767 3.877388 27 H 5.774759 4.493172 3.404901 3.882338 3.398490 28 H 4.871538 4.582342 3.397573 2.138780 1.088794 29 H 2.548577 2.746486 2.174901 1.087029 2.148942 30 H 1.093575 2.022806 3.273889 3.907104 5.298493 31 H 1.099369 2.094635 2.723472 2.822767 4.159815 32 H 1.099394 2.094581 2.724443 2.827152 4.161823 33 O 7.130908 6.291287 5.004107 4.539808 3.388723 34 H 6.394827 5.558876 4.339058 3.972408 3.029540 35 H 7.146018 6.451522 5.165348 4.492927 3.287928 36 O 7.437284 6.760033 5.614842 5.098881 4.164862 37 H 6.658133 5.969528 4.905905 4.516418 3.790660 6 7 8 9 10 6 C 0.000000 7 C 1.481941 0.000000 8 C 2.543253 1.432968 0.000000 9 C 3.885360 2.538177 1.442681 0.000000 10 C 4.502878 3.034271 2.528640 1.425722 0.000000 11 C 5.884000 4.416635 3.790230 2.453004 1.383006 12 C 6.660651 5.236603 4.274688 2.832828 2.415667 13 C 6.291083 4.991957 3.759335 2.457343 2.804853 14 C 5.019953 3.818438 2.479805 1.426900 2.429173 15 H 5.076428 4.111086 2.680752 2.173242 3.419759 16 H 7.170885 5.943676 4.630916 3.444187 3.891818 17 N 8.074413 6.638901 5.702467 4.260684 3.718902 18 O 8.869282 7.481647 6.393501 4.987864 4.721956 19 O 8.617324 7.152442 6.410576 4.986842 4.122359 20 H 6.533845 5.077444 4.676733 3.439724 2.151278 21 H 4.145212 2.729081 2.779082 2.181770 1.087763 22 H 2.782337 2.177619 1.090669 2.155455 3.465361 23 H 2.159336 1.091167 2.148797 2.772428 2.747026 24 C 1.410147 2.496808 3.772546 4.979452 5.318671 25 C 2.444562 3.786829 4.953348 6.250713 6.686332 26 H 3.434094 4.659204 5.897133 7.125598 7.421337 27 H 2.165121 2.693576 4.055618 5.035786 5.078848 28 H 2.166698 2.777494 2.776878 4.148917 5.268752 29 H 3.420779 4.685173 5.075123 6.498840 7.522880 30 H 6.061123 7.537445 8.296895 9.733737 10.540389 31 H 5.133171 6.542507 7.202753 8.640822 9.528054 32 H 5.133938 6.543855 7.067626 8.489202 9.437082 33 O 2.581865 1.851970 2.641309 3.323659 3.509203 34 H 2.358633 2.234661 3.229559 4.147488 4.426529 35 H 2.792690 2.096450 1.427926 2.138858 3.067654 36 O 3.759887 3.390636 2.915331 3.349301 4.074787 37 H 3.464415 3.482108 3.321112 4.048764 4.769129 11 12 13 14 15 11 C 0.000000 12 C 1.408696 0.000000 13 C 2.442738 1.409798 0.000000 14 C 2.796587 2.410459 1.381208 0.000000 15 H 3.886895 3.396871 2.135879 1.090310 0.000000 16 H 3.424733 2.164907 1.087062 2.151765 2.469506 17 N 2.455559 1.427858 2.456607 3.715090 4.589955 18 O 3.581310 2.307095 2.740088 4.119831 4.777511 19 O 2.740493 2.307794 3.582856 4.717536 5.677974 20 H 1.087059 2.161999 3.423668 3.883509 4.973798 21 H 2.128161 3.393407 3.892395 3.424522 4.332839 22 H 4.606033 4.831889 4.022131 2.643543 2.383483 23 H 4.080115 5.121837 5.159405 4.177396 4.691151 24 C 6.676143 7.619614 7.419358 6.221103 6.376587 25 C 8.048936 8.950563 8.665039 7.412666 7.440508 26 H 8.753291 9.738512 9.550387 8.341809 8.431783 27 H 6.369417 7.453440 7.454551 6.380090 6.708679 28 H 6.540876 6.915453 6.135777 4.759361 4.363754 29 H 8.847601 9.300390 8.527985 7.146815 6.686898 30 H 11.911942 12.557902 11.927337 10.558369 10.191780 31 H 10.890456 11.466982 10.777560 9.400357 8.990123 32 H 10.774447 11.282624 10.540040 9.170489 8.710754 33 O 4.739506 5.630162 5.537147 4.523658 4.890433 34 H 5.688163 6.573017 6.412646 5.321078 5.565122 35 H 4.210158 4.635629 4.106605 2.921702 3.033379 36 O 4.999132 5.319800 4.811998 3.841187 3.875412 37 H 5.802653 6.219486 5.714819 4.660217 4.616768 16 17 18 19 20 16 H 0.000000 17 N 2.676488 0.000000 18 O 2.434544 1.246716 0.000000 19 O 3.916676 1.246700 2.178766 0.000000 20 H 4.316246 2.672136 3.912297 2.431311 0.000000 21 H 4.979255 4.581882 5.672048 4.765139 2.455677 22 H 4.704701 6.233880 6.753996 7.079472 5.572356 23 H 6.189122 6.454210 7.420636 6.796051 4.550166 24 C 8.353832 8.994467 9.883316 9.399884 7.163166 25 C 9.553336 10.338065 11.190967 10.774003 8.550728 26 H 10.470378 11.096061 12.001747 11.448160 9.159665 27 H 8.452828 8.766138 9.745949 9.034801 6.706613 28 H 6.773361 8.327018 8.865710 9.120740 7.414485 29 H 9.135155 10.718950 11.264495 11.482876 9.659288 30 H 12.605285 13.982806 14.633615 14.623456 12.582057 31 H 11.424115 12.892624 13.501419 13.582397 11.613697 32 H 11.143139 12.697578 13.259215 13.427478 11.535092 33 O 6.485422 6.941072 7.826997 7.344190 5.251354 34 H 7.333454 7.898120 8.767184 8.308380 6.188036 35 H 4.907685 6.008619 6.657839 6.717506 5.063211 36 O 5.481289 6.557816 7.128760 7.246153 5.773422 37 H 6.393550 7.484066 8.081154 8.140118 6.535725 21 22 23 24 25 21 H 0.000000 22 H 3.840462 0.000000 23 H 2.113291 3.104834 0.000000 24 C 4.724692 4.153273 2.618519 0.000000 25 C 6.114933 5.131367 4.006576 1.390647 0.000000 26 H 6.748580 6.159653 4.687569 2.162888 1.089656 27 H 4.316412 4.672361 2.353669 1.090902 2.144152 28 H 5.323616 2.125112 3.832595 3.402991 3.876297 29 H 7.405902 4.513397 5.557538 3.878294 3.420542 30 H 10.180631 7.949902 8.102046 5.641675 4.371857 31 H 9.246777 6.756927 7.262056 5.047904 4.032888 32 H 9.226720 6.594524 7.227884 5.048055 4.031849 33 O 3.075724 3.206452 2.190286 3.337482 4.496506 34 H 3.940628 3.615362 2.661415 2.933225 3.895494 35 H 3.302565 1.819338 2.504134 3.788762 4.865993 36 O 4.301985 3.133337 3.562036 4.441437 5.320367 37 H 4.835236 3.455648 3.689635 3.960927 4.653067 26 27 28 29 30 26 H 0.000000 27 H 2.480234 0.000000 28 H 4.965829 4.312971 0.000000 29 H 4.318148 4.969182 2.440128 0.000000 30 H 4.443041 6.515723 5.962514 3.635048 0.000000 31 H 4.472676 6.042142 4.659418 2.336831 1.791987 32 H 4.469827 6.042582 4.665129 2.347259 1.792191 33 O 5.284611 3.423894 3.524633 5.325082 8.093754 34 H 4.668835 3.172390 3.337652 4.761418 7.323525 35 H 5.742761 4.049543 3.189644 5.150020 8.150551 36 O 6.070756 4.647660 4.179665 5.704036 8.365261 37 H 5.361497 4.260683 3.986283 5.135558 7.542474 31 32 33 34 35 31 H 0.000000 32 H 1.798707 0.000000 33 O 6.886342 7.347299 0.000000 34 H 6.105044 6.713448 0.966928 0.000000 35 H 7.301150 6.819498 3.803758 4.266003 0.000000 36 O 7.781404 6.967354 5.196168 5.588281 1.489863 37 H 7.091097 6.175541 5.329913 5.562960 1.965773 36 37 36 O 0.000000 37 H 0.965856 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.999185 -1.028161 -0.444133 2 8 0 -6.320415 -0.003718 0.289997 3 6 0 -4.966805 0.102965 0.148335 4 6 0 -4.185741 -0.723170 -0.674459 5 6 0 -2.802750 -0.526122 -0.741295 6 6 0 -2.165243 0.486361 -0.007007 7 6 0 -0.703669 0.725733 -0.058520 8 6 0 0.216349 -0.325955 -0.376194 9 6 0 1.649732 -0.200998 -0.270696 10 6 0 2.305995 0.950406 0.254920 11 6 0 3.683181 1.015514 0.363661 12 6 0 4.471701 -0.072742 -0.058666 13 6 0 3.860144 -1.224935 -0.593437 14 6 0 2.483704 -1.278289 -0.694932 15 1 0 2.016606 -2.171755 -1.110040 16 1 0 4.476324 -2.057987 -0.922150 17 7 0 5.893998 -0.005376 0.047682 18 8 0 6.576356 -0.977922 -0.330263 19 8 0 6.419357 1.023110 0.517231 20 1 0 4.166352 1.902893 0.764661 21 1 0 1.719970 1.810044 0.572452 22 1 0 -0.146843 -1.186083 -0.939958 23 1 0 -0.361002 1.456628 0.675657 24 6 0 -2.971730 1.305642 0.809615 25 6 0 -4.347652 1.121675 0.892631 26 1 0 -4.960165 1.759001 1.529808 27 1 0 -2.507928 2.103719 1.391016 28 1 0 -2.223208 -1.178495 -1.392458 29 1 0 -4.636362 -1.517008 -1.264708 30 1 0 -8.056434 -0.927858 -0.183234 31 1 0 -6.871616 -0.888039 -1.527048 32 1 0 -6.640206 -2.025740 -0.153210 33 8 0 -0.596942 1.948079 -1.445701 34 1 0 -1.537203 2.079314 -1.629108 35 1 0 0.026324 -1.010299 0.862570 36 8 0 -0.064187 -1.778850 2.135687 37 1 0 -1.004125 -1.763844 2.357430 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0052036 0.0960259 0.0936158 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1537.8214901112 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.03D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 7.35D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999650 0.026442 0.000154 0.000078 Ang= 3.03 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25895532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 92. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1868 1481. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 92. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2786 614. Error on total polarization charges = 0.02792 SCF Done: E(RB3LYP) = -1012.20927322 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0064 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 -0.000149441 -0.000190208 -0.000229734 2 8 0.000990574 0.000143346 0.000025235 3 6 -0.000619261 -0.000039176 0.000065530 4 6 0.000143907 -0.000011366 -0.000339581 5 6 0.000367147 0.000296761 -0.000326946 6 6 -0.001966804 -0.005231508 0.004951293 7 6 -0.004778385 0.047435337 -0.028702051 8 6 -0.003333442 -0.039238265 0.033450858 9 6 0.010620105 0.006323930 -0.007445449 10 6 -0.002826673 -0.001875738 -0.001080043 11 6 0.002278524 -0.000930053 0.000007744 12 6 -0.004335917 -0.000024185 -0.000269817 13 6 0.001750432 0.000541949 0.001023660 14 6 -0.002825665 0.001120758 0.000902839 15 1 0.000091645 0.000157153 -0.000191416 16 1 -0.000049153 0.000039053 -0.000051127 17 7 0.005525849 0.000198414 0.000412611 18 8 -0.001768731 0.001548526 0.000889077 19 8 -0.001538571 -0.001628449 -0.001164132 20 1 -0.000046635 0.000012172 -0.000036301 21 1 0.000134696 0.000206140 -0.000149799 22 1 0.001022162 0.006318592 -0.007547630 23 1 -0.001411170 -0.005139930 0.001581546 24 6 0.000136905 0.000023464 0.000403863 25 6 0.000188547 0.000583344 -0.000111999 26 1 0.000086165 -0.000027432 -0.000029407 27 1 0.000000372 -0.000383781 0.000126700 28 1 -0.000120974 -0.000257859 0.000104522 29 1 0.000087229 0.000010891 0.000045133 30 1 0.000040140 0.000008007 0.000019826 31 1 -0.000013944 0.000032508 0.000059101 32 1 -0.000009001 0.000054642 0.000032778 33 8 -0.001516555 -0.021385633 0.016841517 34 1 0.000782260 0.001228619 -0.000726287 35 1 0.000498207 -0.010430424 0.011161928 36 8 0.003622946 0.019414874 -0.022546489 37 1 -0.001057492 0.001095525 -0.001157558 ------------------------------------------------------------------- Cartesian Forces: Max 0.047435337 RMS 0.008563170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031443213 RMS 0.003527313 Search for a saddle point. Step number 4 out of a maximum of 195 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 --- -0.06251 -0.01673 -0.00001 0.00073 0.00294 Eigenvalues --- 0.00372 0.00436 0.00440 0.00690 0.01183 Eigenvalues --- 0.01260 0.01351 0.01436 0.01561 0.01702 Eigenvalues --- 0.01747 0.01797 0.01835 0.01931 0.01980 Eigenvalues --- 0.02035 0.02062 0.02103 0.02163 0.02308 Eigenvalues --- 0.02350 0.02384 0.02436 0.02588 0.02707 Eigenvalues --- 0.02789 0.02804 0.02850 0.03041 0.03227 Eigenvalues --- 0.03921 0.04284 0.05977 0.06835 0.08310 Eigenvalues --- 0.08405 0.08431 0.09870 0.10786 0.10796 Eigenvalues --- 0.11067 0.11345 0.11391 0.11668 0.11779 Eigenvalues --- 0.12407 0.12466 0.12561 0.14057 0.14991 Eigenvalues --- 0.17454 0.17636 0.17840 0.18082 0.18440 Eigenvalues --- 0.18848 0.19427 0.19692 0.21330 0.21762 Eigenvalues --- 0.21855 0.22613 0.25368 0.27922 0.29237 Eigenvalues --- 0.31905 0.32558 0.32977 0.33154 0.33887 Eigenvalues --- 0.34159 0.34544 0.35356 0.35448 0.35676 Eigenvalues --- 0.35730 0.35849 0.36104 0.36466 0.36488 Eigenvalues --- 0.36710 0.36767 0.37425 0.39328 0.40120 Eigenvalues --- 0.41100 0.41952 0.44197 0.44771 0.44859 Eigenvalues --- 0.45886 0.46410 0.48992 0.49788 0.49873 Eigenvalues --- 0.51567 0.52293 0.52319 0.52568 0.67980 Eigenvectors required to have negative eigenvalues: R38 R19 R16 D35 R33 1 0.81776 -0.46818 -0.24495 -0.08261 -0.07240 D33 D39 R14 D26 D23 1 0.06154 0.05798 0.05742 0.05682 0.05477 RFO step: Lambda0=1.067808307D-03 Lambda=-4.20899773D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.316 Iteration 1 RMS(Cart)= 0.02655072 RMS(Int)= 0.00331875 Iteration 2 RMS(Cart)= 0.00546468 RMS(Int)= 0.00024191 Iteration 3 RMS(Cart)= 0.00001828 RMS(Int)= 0.00024160 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70512 0.00019 0.00000 -0.00053 -0.00053 2.70459 R2 2.06656 -0.00003 0.00000 0.00007 0.00007 2.06662 R3 2.07751 -0.00005 0.00000 0.00010 0.00010 2.07761 R4 2.07755 -0.00005 0.00000 0.00010 0.00010 2.07765 R5 2.57981 -0.00086 0.00000 0.00146 0.00146 2.58128 R6 2.65205 0.00019 0.00000 -0.00078 -0.00078 2.65127 R7 2.65579 0.00021 0.00000 -0.00068 -0.00068 2.65510 R8 2.64289 -0.00036 0.00000 0.00160 0.00160 2.64449 R9 2.05419 -0.00007 0.00000 -0.00001 -0.00001 2.05418 R10 2.65284 -0.00021 0.00000 -0.00224 -0.00224 2.65060 R11 2.05752 -0.00001 0.00000 -0.00009 -0.00009 2.05743 R12 2.80046 0.00167 0.00000 0.01645 0.01645 2.81691 R13 2.66479 -0.00021 0.00000 -0.00210 -0.00210 2.66269 R14 2.70792 0.01453 0.00000 0.03356 0.03356 2.74147 R15 2.06201 0.00142 0.00000 0.00638 0.00668 2.06868 R16 3.49972 -0.02008 0.00000 -0.24955 -0.24917 3.25054 R17 2.72627 0.00675 0.00000 -0.00520 -0.00520 2.72107 R18 2.06107 0.00025 0.00000 -0.00012 -0.00012 2.06094 R19 2.69839 -0.01636 0.00000 -0.03923 -0.03923 2.65916 R20 2.69422 -0.00242 0.00000 0.00260 0.00260 2.69682 R21 2.69645 -0.00232 0.00000 0.00336 0.00336 2.69981 R22 2.61350 0.00103 0.00000 -0.00099 -0.00099 2.61251 R23 2.05557 0.00001 0.00000 0.00014 0.00014 2.05571 R24 2.66205 -0.00152 0.00000 0.00139 0.00139 2.66344 R25 2.05424 -0.00003 0.00000 0.00010 0.00010 2.05434 R26 2.66413 -0.00128 0.00000 0.00238 0.00238 2.66652 R27 2.69826 0.00223 0.00000 -0.00534 -0.00534 2.69292 R28 2.61011 0.00084 0.00000 -0.00184 -0.00184 2.60827 R29 2.05425 -0.00003 0.00000 0.00012 0.00012 2.05437 R30 2.06039 -0.00006 0.00000 0.00010 0.00010 2.06049 R31 2.35595 -0.00246 0.00000 0.00251 0.00251 2.35846 R32 2.35592 -0.00246 0.00000 0.00253 0.00253 2.35845 R33 4.13904 -0.00654 0.00000 -0.09471 -0.09516 4.04388 R34 2.62794 -0.00048 0.00000 0.00137 0.00137 2.62931 R35 2.06151 -0.00016 0.00000 -0.00006 -0.00006 2.06145 R36 2.05915 -0.00008 0.00000 0.00001 0.00001 2.05916 R37 1.82723 -0.00044 0.00000 -0.00018 -0.00018 1.82705 R38 2.81543 -0.03144 0.00000 -0.10133 -0.10133 2.71411 R39 1.82520 0.00074 0.00000 0.00036 0.00036 1.82556 A1 1.84464 -0.00004 0.00000 0.00015 0.00015 1.84479 A2 1.93792 -0.00004 0.00000 0.00020 0.00020 1.93812 A3 1.93782 -0.00003 0.00000 0.00024 0.00024 1.93806 A4 1.91293 0.00002 0.00000 -0.00015 -0.00015 1.91278 A5 1.91322 0.00002 0.00000 -0.00021 -0.00021 1.91301 A6 1.91604 0.00006 0.00000 -0.00023 -0.00023 1.91580 A7 2.06333 0.00014 0.00000 -0.00064 -0.00064 2.06269 A8 2.17325 -0.00010 0.00000 0.00012 0.00012 2.17337 A9 2.02474 -0.00016 0.00000 0.00023 0.00023 2.02497 A10 2.08519 0.00025 0.00000 -0.00035 -0.00035 2.08484 A11 2.08913 -0.00016 0.00000 0.00002 0.00002 2.08915 A12 2.11475 0.00014 0.00000 0.00027 0.00027 2.11502 A13 2.07930 0.00002 0.00000 -0.00029 -0.00029 2.07901 A14 2.12432 -0.00031 0.00000 -0.00017 -0.00017 2.12415 A15 2.06067 -0.00003 0.00000 -0.00042 -0.00042 2.06025 A16 2.09815 0.00034 0.00000 0.00059 0.00059 2.09874 A17 2.14861 -0.00028 0.00000 -0.00166 -0.00166 2.14695 A18 2.05129 0.00063 0.00000 0.00061 0.00061 2.05190 A19 2.08328 -0.00035 0.00000 0.00104 0.00104 2.08431 A20 2.12043 -0.00111 0.00000 -0.02162 -0.02258 2.09784 A21 1.97635 -0.00060 0.00000 -0.01084 -0.01300 1.96336 A22 1.76143 0.00260 0.00000 0.02644 0.02658 1.78801 A23 2.02544 -0.00175 0.00000 -0.01990 -0.02153 2.00391 A24 1.85600 -0.00202 0.00000 -0.00027 0.00002 1.85602 A25 2.16291 -0.00084 0.00000 -0.00951 -0.01006 2.15285 A26 2.07097 -0.00061 0.00000 -0.00527 -0.00578 2.06520 A27 1.64484 0.00251 0.00000 0.03493 0.03508 1.67992 A28 2.02301 -0.00000 0.00000 0.00227 0.00179 2.02480 A29 1.68131 0.00156 0.00000 0.00408 0.00423 1.68554 A30 1.59695 0.00185 0.00000 0.01135 0.01139 1.60835 A31 2.15825 -0.00039 0.00000 0.00112 0.00112 2.15937 A32 2.08698 -0.00047 0.00000 0.00143 0.00143 2.08840 A33 2.03790 0.00085 0.00000 -0.00261 -0.00261 2.03529 A34 2.12395 -0.00022 0.00000 0.00124 0.00124 2.12519 A35 2.09192 0.00027 0.00000 -0.00064 -0.00064 2.09128 A36 2.06726 -0.00004 0.00000 -0.00060 -0.00060 2.06666 A37 2.09146 -0.00039 0.00000 0.00114 0.00114 2.09260 A38 2.10603 0.00015 0.00000 -0.00042 -0.00042 2.10561 A39 2.08566 0.00023 0.00000 -0.00073 -0.00073 2.08493 A40 2.09702 0.00036 0.00000 -0.00212 -0.00212 2.09490 A41 2.09300 -0.00026 0.00000 0.00095 0.00095 2.09396 A42 2.09314 -0.00011 0.00000 0.00117 0.00117 2.09431 A43 2.08488 -0.00031 0.00000 0.00134 0.00134 2.08622 A44 2.08877 0.00020 0.00000 -0.00094 -0.00094 2.08783 A45 2.10953 0.00011 0.00000 -0.00040 -0.00040 2.10914 A46 2.13109 -0.00029 0.00000 0.00102 0.00102 2.13211 A47 2.07315 0.00021 0.00000 -0.00097 -0.00097 2.07218 A48 2.07894 0.00008 0.00000 -0.00004 -0.00004 2.07890 A49 2.07809 -0.00036 0.00000 0.00112 0.00112 2.07920 A50 2.07914 -0.00047 0.00000 0.00110 0.00110 2.08025 A51 2.12596 0.00083 0.00000 -0.00222 -0.00222 2.12373 A52 2.12184 -0.00026 0.00000 -0.00000 -0.00000 2.12183 A53 2.08348 0.00011 0.00000 0.00036 0.00036 2.08384 A54 2.07787 0.00015 0.00000 -0.00035 -0.00035 2.07751 A55 2.09459 -0.00016 0.00000 -0.00010 -0.00010 2.09450 A56 2.07831 0.00013 0.00000 0.00028 0.00028 2.07859 A57 2.11028 0.00003 0.00000 -0.00019 -0.00019 2.11010 A58 1.74733 0.00121 0.00000 0.02665 0.02681 1.77414 A59 1.89538 0.00150 0.00000 0.02585 0.02588 1.92126 A60 1.82068 -0.00322 0.00000 0.00025 0.00025 1.82093 A61 3.21037 -0.00141 0.00000 -0.02033 -0.02033 3.19004 A62 3.09664 -0.00034 0.00000 0.00654 0.00655 3.10319 D1 -3.14013 -0.00002 0.00000 -0.00010 -0.00010 -3.14023 D2 -1.06710 -0.00004 0.00000 -0.00008 -0.00008 -1.06718 D3 1.06974 -0.00000 0.00000 -0.00007 -0.00007 1.06967 D4 0.00325 -0.00007 0.00000 -0.00045 -0.00045 0.00280 D5 -3.13870 -0.00003 0.00000 0.00020 0.00020 -3.13850 D6 -3.13884 -0.00001 0.00000 0.00000 0.00000 -3.13884 D7 0.00357 -0.00001 0.00000 0.00002 0.00002 0.00358 D8 0.00312 -0.00006 0.00000 -0.00067 -0.00067 0.00245 D9 -3.13766 -0.00005 0.00000 -0.00066 -0.00065 -3.13831 D10 -3.14031 -0.00005 0.00000 -0.00100 -0.00100 -3.14132 D11 0.00092 0.00003 0.00000 0.00015 0.00015 0.00107 D12 0.00094 -0.00000 0.00000 -0.00038 -0.00038 0.00056 D13 -3.14101 0.00008 0.00000 0.00077 0.00077 -3.14024 D14 -0.00429 -0.00002 0.00000 0.00028 0.00028 -0.00402 D15 -3.13552 0.00002 0.00000 -0.00011 -0.00012 -3.13564 D16 3.13651 -0.00003 0.00000 0.00026 0.00026 3.13677 D17 0.00528 0.00002 0.00000 -0.00013 -0.00013 0.00514 D18 -3.13746 0.00041 0.00000 0.00596 0.00595 -3.13151 D19 0.00131 0.00016 0.00000 0.00113 0.00113 0.00244 D20 -0.00645 0.00036 0.00000 0.00635 0.00635 -0.00010 D21 3.13231 0.00011 0.00000 0.00153 0.00153 3.13384 D22 -0.46313 -0.00209 0.00000 -0.04048 -0.04026 -0.50339 D23 -3.00143 0.00430 0.00000 0.05379 0.05382 -2.94761 D24 1.57920 -0.00323 0.00000 -0.03149 -0.03175 1.54746 D25 2.68134 -0.00184 0.00000 -0.03558 -0.03536 2.64598 D26 0.14304 0.00455 0.00000 0.05869 0.05873 0.20177 D27 -1.55951 -0.00298 0.00000 -0.02658 -0.02684 -1.58635 D28 0.00287 -0.00022 0.00000 -0.00222 -0.00222 0.00065 D29 -3.13846 -0.00017 0.00000 -0.00153 -0.00153 -3.13999 D30 -3.14144 -0.00046 0.00000 -0.00686 -0.00686 3.13489 D31 0.00042 -0.00041 0.00000 -0.00617 -0.00617 -0.00576 D32 -2.99345 -0.00113 0.00000 0.00938 0.00921 -2.98424 D33 0.40285 0.00579 0.00000 0.06856 0.06820 0.47104 D34 -1.23843 0.00235 0.00000 0.03684 0.03654 -1.20189 D35 -0.47093 -0.00731 0.00000 -0.08450 -0.08421 -0.55514 D36 2.92537 -0.00039 0.00000 -0.02532 -0.02522 2.90015 D37 1.28408 -0.00383 0.00000 -0.05704 -0.05687 1.22721 D38 1.29519 -0.00227 0.00000 -0.01228 -0.01208 1.28311 D39 -1.59170 0.00465 0.00000 0.04690 0.04691 -1.54479 D40 3.05021 0.00122 0.00000 0.01518 0.01525 3.06546 D41 0.07624 0.00067 0.00000 0.00845 0.00901 0.08525 D42 2.30434 -0.00020 0.00000 -0.00267 -0.00293 2.30141 D43 0.08359 0.00382 0.00000 0.03782 0.03783 0.12142 D44 -3.06984 0.00339 0.00000 0.03226 0.03226 -3.03758 D45 2.97684 -0.00300 0.00000 -0.02083 -0.02087 2.95597 D46 -0.17659 -0.00343 0.00000 -0.02639 -0.02644 -0.20303 D47 -1.65229 -0.00015 0.00000 -0.00572 -0.00567 -1.65797 D48 1.47746 -0.00058 0.00000 -0.01128 -0.01124 1.46622 D49 0.71544 -0.00000 0.00000 -0.00026 -0.00033 0.71511 D50 2.89514 -0.00004 0.00000 -0.00274 -0.00259 2.89256 D51 -1.36181 0.00023 0.00000 0.00140 0.00132 -1.36049 D52 3.11719 -0.00052 0.00000 -0.00555 -0.00555 3.11163 D53 -0.03557 -0.00046 0.00000 -0.00541 -0.00541 -0.04098 D54 -0.01287 -0.00009 0.00000 -0.00016 -0.00016 -0.01304 D55 3.11756 -0.00003 0.00000 -0.00002 -0.00002 3.11754 D56 -3.11930 0.00049 0.00000 0.00525 0.00524 -3.11406 D57 0.01988 0.00046 0.00000 0.00508 0.00508 0.02496 D58 0.01126 0.00008 0.00000 0.00008 0.00009 0.01134 D59 -3.13275 0.00005 0.00000 -0.00008 -0.00008 -3.13283 D60 0.00648 0.00006 0.00000 0.00035 0.00036 0.00683 D61 3.13888 0.00001 0.00000 -0.00036 -0.00036 3.13853 D62 -3.12411 0.00000 0.00000 0.00021 0.00022 -3.12389 D63 0.00830 -0.00005 0.00000 -0.00050 -0.00049 0.00780 D64 0.00216 -0.00003 0.00000 -0.00044 -0.00044 0.00172 D65 3.13714 -0.00007 0.00000 -0.00076 -0.00076 3.13638 D66 -3.13036 0.00002 0.00000 0.00026 0.00026 -3.13009 D67 0.00463 -0.00001 0.00000 -0.00006 -0.00006 0.00457 D68 -0.00377 0.00003 0.00000 0.00036 0.00036 -0.00341 D69 3.13559 -0.00004 0.00000 -0.00015 -0.00015 3.13544 D70 -3.13875 0.00006 0.00000 0.00068 0.00068 -3.13807 D71 0.00061 -0.00001 0.00000 0.00017 0.00017 0.00078 D72 3.14101 0.00004 0.00000 0.00017 0.00017 3.14118 D73 0.00097 0.00002 0.00000 0.00018 0.00018 0.00114 D74 -0.00718 0.00001 0.00000 -0.00017 -0.00017 -0.00735 D75 3.13596 -0.00001 0.00000 -0.00016 -0.00016 3.13581 D76 -0.00322 -0.00005 0.00000 -0.00020 -0.00020 -0.00341 D77 3.14080 -0.00001 0.00000 -0.00003 -0.00003 3.14077 D78 3.14064 0.00002 0.00000 0.00032 0.00032 3.14096 D79 0.00147 0.00005 0.00000 0.00049 0.00049 0.00196 D80 -1.35503 -0.00064 0.00000 -0.01850 -0.01818 -1.37322 D81 -0.00401 0.00015 0.00000 0.00187 0.00187 -0.00214 D82 3.13795 0.00006 0.00000 0.00070 0.00070 3.13865 D83 3.13732 0.00009 0.00000 0.00119 0.00119 3.13851 D84 -0.00390 0.00001 0.00000 0.00001 0.00001 -0.00389 Item Value Threshold Converged? Maximum Force 0.031443 0.000450 NO RMS Force 0.003527 0.000300 NO Maximum Displacement 0.170990 0.001800 NO RMS Displacement 0.028113 0.001200 NO Predicted change in Energy=-1.360839D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992731 -0.949004 -0.610737 2 8 0 -6.319250 -0.066254 0.292330 3 6 0 -4.966518 0.075938 0.166939 4 6 0 -4.183219 -0.583197 -0.792423 5 6 0 -2.801385 -0.365024 -0.828028 6 6 0 -2.169046 0.505064 0.072237 7 6 0 -0.701991 0.768479 0.052487 8 6 0 0.215689 -0.248896 -0.424394 9 6 0 1.646526 -0.145029 -0.300666 10 6 0 2.305802 0.891632 0.425486 11 6 0 3.682292 0.932797 0.547287 12 6 0 4.471601 -0.063100 -0.062368 13 6 0 3.857454 -1.099168 -0.797536 14 6 0 2.482185 -1.130527 -0.910252 15 1 0 2.014842 -1.933778 -1.480577 16 1 0 4.472925 -1.860694 -1.269886 17 7 0 5.890952 -0.018724 0.056764 18 8 0 6.574557 -0.908906 -0.489016 19 8 0 6.418651 0.907862 0.705283 20 1 0 4.165737 1.732730 1.102442 21 1 0 1.721092 1.681714 0.891608 22 1 0 -0.150116 -0.976994 -1.149292 23 1 0 -0.362577 1.314447 0.938538 24 6 0 -2.976581 1.156971 1.025279 25 6 0 -4.351463 0.950211 1.078768 26 1 0 -4.965206 1.458094 1.822227 27 1 0 -2.515978 1.841376 1.739025 28 1 0 -2.220309 -0.886018 -1.587160 29 1 0 -4.630132 -1.263140 -1.513232 30 1 0 -8.049583 -0.906816 -0.332766 31 1 0 -6.871723 -0.616556 -1.651683 32 1 0 -6.624061 -1.979303 -0.504201 33 8 0 -0.576749 2.086401 -1.045777 34 1 0 -1.506737 2.276603 -1.229383 35 1 0 0.025669 -1.141061 0.647076 36 8 0 -0.094241 -2.093523 1.715361 37 1 0 -1.037858 -2.103470 1.922071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431208 0.000000 3 C 2.400172 1.365952 0.000000 4 C 2.839047 2.450827 1.402994 0.000000 5 C 4.237408 3.704030 2.423264 1.399404 0.000000 6 C 5.084162 4.195121 2.831778 2.447211 1.402635 7 C 6.554619 5.684004 4.321910 3.828818 2.543146 8 C 7.244736 6.576662 5.225942 4.426916 3.046168 9 C 8.682125 7.988207 6.633237 5.866834 4.484465 10 C 9.535430 8.679102 7.322489 6.765044 5.406833 11 C 10.901299 10.054549 8.699471 8.121534 6.753806 12 C 11.511579 10.796680 9.441929 8.701114 7.319407 13 C 10.852832 10.286887 8.953970 8.057213 6.699257 14 C 9.481387 8.946739 7.622275 6.688876 5.339370 15 H 9.102899 8.722840 7.449339 6.380719 5.107137 16 H 11.520717 11.051316 9.742592 8.762921 7.439614 17 N 12.934460 12.212567 10.858442 10.125643 8.744112 18 O 13.567893 12.944915 11.601578 10.766981 9.397820 19 O 13.603126 12.781767 11.428210 10.810459 9.432939 20 H 11.603366 10.669001 9.328356 8.868996 7.527820 21 H 9.225423 8.249947 6.915764 6.544208 5.253483 22 H 6.863833 6.400464 5.102829 4.067966 2.739881 23 H 7.175125 6.148649 4.829653 4.603757 3.448067 24 C 4.820907 3.634134 2.421824 2.790735 2.404560 25 C 3.665753 2.350292 1.405019 2.425078 2.787195 26 H 3.977976 2.549050 2.156464 3.408045 3.876820 27 H 5.774853 4.494091 3.404904 3.881556 3.396972 28 H 4.871692 4.583211 3.397630 2.139234 1.088745 29 H 2.548539 2.746946 2.174686 1.087023 2.149519 30 H 1.093611 2.022707 3.274263 3.907018 5.299284 31 H 1.099423 2.094575 2.723368 2.822675 4.160447 32 H 1.099446 2.094547 2.724315 2.826640 4.162164 33 O 7.111103 6.277004 4.978225 4.494171 3.317515 34 H 6.394012 5.564609 4.331596 3.941185 2.969073 35 H 7.132806 6.445080 5.160770 4.483091 3.281829 36 O 7.369520 6.699670 5.553671 5.028897 4.096970 37 H 6.573311 5.890621 4.823348 4.424139 3.700712 6 7 8 9 10 6 C 0.000000 7 C 1.490647 0.000000 8 C 2.549914 1.450726 0.000000 9 C 3.888479 2.544553 1.439928 0.000000 10 C 4.505384 3.033334 2.528176 1.427098 0.000000 11 C 5.886152 4.415174 3.789182 2.454603 1.382481 12 C 6.666268 5.241257 4.275321 2.836291 2.416651 13 C 6.296728 4.999919 3.758278 2.458753 2.804763 14 C 5.027364 3.830413 2.479987 1.428680 2.429904 15 H 5.085676 4.127185 2.681660 2.174274 3.420625 16 H 7.177317 5.953233 4.629990 3.445493 3.891787 17 N 8.077014 6.639774 5.700272 4.261321 3.717257 18 O 8.874960 7.486989 6.393355 4.990438 4.722343 19 O 8.620414 7.151861 6.410226 4.989357 4.122387 20 H 6.534368 5.072175 4.675570 3.441092 2.150598 21 H 4.145968 2.722031 2.779453 2.182674 1.087835 22 H 2.786523 2.189866 1.090603 2.154125 3.464567 23 H 2.160766 1.094700 2.153141 2.775282 2.749953 24 C 1.409037 2.504199 3.777381 4.982615 5.322944 25 C 2.444218 3.795382 4.955424 6.251261 6.689498 26 H 3.433546 4.667178 5.899390 7.126828 7.425586 27 H 2.164318 2.699271 4.063450 5.043073 5.086940 28 H 2.165950 2.780484 2.773451 4.142046 5.262743 29 H 3.420117 4.691401 5.069146 6.489756 7.517238 30 H 6.061200 7.546002 8.291923 9.726042 10.537712 31 H 5.132748 6.548901 7.202278 8.637601 9.529755 32 H 5.133373 6.552185 7.055697 8.473996 9.425977 33 O 2.507189 1.720113 2.543165 3.236885 3.449810 34 H 2.295914 2.136644 3.161156 4.082878 4.380890 35 H 2.803023 2.128231 1.407165 2.125434 3.062671 36 O 3.709087 3.365348 2.842051 3.300191 4.041674 37 H 3.392038 3.443289 3.242950 3.997745 4.731857 11 12 13 14 15 11 C 0.000000 12 C 1.409433 0.000000 13 C 2.442973 1.411059 0.000000 14 C 2.796781 2.411656 1.380237 0.000000 15 H 3.887143 3.398003 2.135027 1.090364 0.000000 16 H 3.425028 2.165513 1.087124 2.150704 2.468179 17 N 2.454421 1.425032 2.456074 3.713612 4.588581 18 O 3.582038 2.306478 2.741173 4.119959 4.777506 19 O 2.741030 2.307175 3.584183 4.718129 5.678595 20 H 1.087110 2.162253 3.424121 3.883751 4.974095 21 H 2.127378 3.394075 3.892372 3.425589 4.334205 22 H 4.605761 4.834964 4.024833 2.647588 2.390027 23 H 4.081629 5.125302 5.162185 4.181936 4.696296 24 C 6.679769 7.625416 7.424073 6.227122 6.383287 25 C 8.051334 8.954074 8.666418 7.415147 7.442948 26 H 8.756748 9.742641 9.552073 8.344521 8.434120 27 H 6.376856 7.463130 7.463349 6.390032 6.719073 28 H 6.534879 6.912586 6.132548 4.757251 4.364133 29 H 8.841056 9.294442 8.519286 7.139064 6.678810 30 H 11.907794 12.552491 11.917657 10.549961 10.181590 31 H 10.891427 11.467486 10.773937 9.397312 8.985287 32 H 10.761360 11.268575 10.522493 9.154726 8.694022 33 O 4.691277 5.574342 5.465495 4.441179 4.802836 34 H 5.646981 6.525080 6.352707 5.255652 5.494718 35 H 4.204966 4.629430 4.095271 2.908583 3.018628 36 O 4.978474 5.303758 4.787409 3.802522 3.832462 37 H 5.778301 6.201230 5.689373 4.621620 4.574471 16 17 18 19 20 16 H 0.000000 17 N 2.676500 0.000000 18 O 2.435676 1.248045 0.000000 19 O 3.918169 1.248040 2.179748 0.000000 20 H 4.316828 2.671591 3.913233 2.431823 0.000000 21 H 4.979287 4.579976 5.672174 4.764517 2.454250 22 H 4.708288 6.234368 6.757354 7.081019 5.571310 23 H 6.191989 6.454571 7.423276 6.797409 4.550544 24 C 8.358781 8.997412 9.888639 9.403980 7.165903 25 C 9.554432 10.338780 11.193399 10.776671 8.553104 26 H 10.471573 11.097478 12.004610 11.451748 9.163386 27 H 8.461893 8.773052 9.755308 9.042547 6.712850 28 H 6.771265 8.321492 8.863188 9.116190 7.407657 29 H 9.125894 10.710120 11.256978 11.476527 9.653202 30 H 12.593700 13.974225 14.624975 14.618495 12.579391 31 H 11.419049 12.890386 13.499618 13.583562 11.615932 32 H 11.124003 12.680067 13.241960 13.413087 11.523031 33 O 6.413189 6.890450 7.773225 7.306900 5.218343 34 H 7.271536 7.851656 8.717966 8.272132 6.157124 35 H 4.895988 6.000804 6.650755 6.713546 5.060257 36 O 5.461218 6.548149 7.122883 7.241984 5.758758 37 H 6.373088 7.472211 8.073982 8.133156 6.516566 21 22 23 24 25 21 H 0.000000 22 H 3.838674 0.000000 23 H 2.116309 3.107229 0.000000 24 C 4.728780 4.155896 2.620180 0.000000 25 C 6.119318 5.131246 4.007935 1.391370 0.000000 26 H 6.754454 6.159924 4.688895 2.163430 1.089659 27 H 4.323930 4.677914 2.357026 1.090870 2.144556 28 H 5.317159 2.117948 3.830452 3.401558 3.875659 29 H 7.402261 4.503874 5.555822 3.877526 3.419802 30 H 10.181634 7.941865 8.101870 5.642593 4.372308 31 H 9.251315 6.749986 7.266842 5.048133 4.032596 32 H 9.219160 6.582760 7.220559 5.047736 4.031445 33 O 3.032706 3.094692 2.139928 3.303379 4.478068 34 H 3.907861 3.526008 2.633388 2.915051 3.896067 35 H 3.301865 1.812389 2.503038 3.799670 4.870221 36 O 4.269240 3.075060 3.505668 4.398842 5.271954 37 H 4.795965 3.389735 3.620151 3.897866 4.584332 26 27 28 29 30 26 H 0.000000 27 H 2.480433 0.000000 28 H 4.965203 4.311567 0.000000 29 H 4.317716 4.968384 2.440274 0.000000 30 H 4.444117 6.516569 5.962750 3.634984 0.000000 31 H 4.472921 6.042420 4.659659 2.337085 1.791968 32 H 4.469873 6.042019 4.664880 2.346654 1.792130 33 O 5.280036 3.402318 3.439428 5.279002 8.081522 34 H 4.684366 3.165349 3.261804 4.729265 7.331229 35 H 5.748514 4.067831 3.178250 5.134035 8.137853 36 O 6.029237 4.620476 4.109121 5.629180 8.300035 37 H 5.302713 4.216652 3.898087 5.041022 7.461941 31 32 33 34 35 31 H 0.000000 32 H 1.798646 0.000000 33 O 6.877485 7.307068 0.000000 34 H 6.109973 6.695194 0.966834 0.000000 35 H 7.289266 6.800514 3.693937 4.189248 0.000000 36 O 7.710556 6.897685 5.032739 5.455700 1.436243 37 H 7.001186 6.091624 5.155169 5.416323 1.919097 36 37 36 O 0.000000 37 H 0.966045 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992056 -1.058292 -0.386769 2 8 0 -6.318110 0.000238 0.301467 3 6 0 -4.965391 0.111249 0.147674 4 6 0 -4.182531 -0.741745 -0.644742 5 6 0 -2.800666 -0.536982 -0.727523 6 6 0 -2.167865 0.508589 -0.039243 7 6 0 -0.700765 0.760943 -0.116459 8 6 0 0.216561 -0.336277 -0.359826 9 6 0 1.647459 -0.208265 -0.262165 10 6 0 2.307173 0.961814 0.219811 11 6 0 3.683710 1.028232 0.329303 12 6 0 4.472626 -0.076999 -0.048288 13 6 0 3.858039 -1.248481 -0.539205 14 6 0 2.482727 -1.303344 -0.641973 15 1 0 2.015042 -2.211660 -1.022927 16 1 0 4.473207 -2.094961 -0.833958 17 7 0 5.892024 -0.008043 0.057886 18 8 0 6.575278 -0.996130 -0.280438 19 8 0 6.420115 1.037695 0.488185 20 1 0 4.167491 1.929991 0.696172 21 1 0 1.722768 1.834792 0.502240 22 1 0 -0.149621 -1.205047 -0.908064 23 1 0 -0.360957 1.487193 0.628834 24 6 0 -2.974965 1.353155 0.748591 25 6 0 -4.349869 1.163434 0.846329 26 1 0 -4.963273 1.821620 1.461052 27 1 0 -2.513996 2.176828 1.295464 28 1 0 -2.219937 -1.211378 -1.354667 29 1 0 -4.629811 -1.562610 -1.199487 30 1 0 -8.048810 -0.956122 -0.124440 31 1 0 -6.871318 -0.961299 -1.475230 32 1 0 -6.623554 -2.040530 -0.057838 33 8 0 -0.575618 1.807086 -1.476133 34 1 0 -1.505629 1.952829 -1.696600 35 1 0 0.026711 -0.972781 0.880711 36 8 0 -0.093040 -1.668840 2.131293 37 1 0 -1.036593 -1.633144 2.335441 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0309056 0.0962009 0.0937716 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1542.3621834108 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.10D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 7.48D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999801 0.019945 0.000335 0.000257 Ang= 2.29 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2021. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1156 482. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 2021. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2294 2080. Error on total polarization charges = 0.02755 SCF Done: E(RB3LYP) = -1012.22239929 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0064 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 -0.000110041 -0.000125538 -0.000143505 2 8 0.000708496 0.000106467 0.000033931 3 6 -0.000374908 -0.000045586 0.000067851 4 6 0.000063756 0.000156386 -0.000390388 5 6 0.000066763 0.000449910 -0.000455530 6 6 -0.002155275 -0.006643612 0.006751703 7 6 -0.001010513 0.048890682 -0.033611341 8 6 -0.001606555 -0.035338027 0.032016722 9 6 0.006187307 0.005748652 -0.008058380 10 6 -0.001535120 -0.001187815 -0.000270046 11 6 0.001181247 -0.000617849 0.000153711 12 6 -0.002171725 -0.000006394 -0.000079976 13 6 0.000862273 0.000152860 0.000685195 14 6 -0.001430070 0.000469950 0.000659526 15 1 0.000055041 0.000160990 -0.000220365 16 1 -0.000022509 0.000036617 -0.000051211 17 7 0.002848689 0.000109105 0.000190877 18 8 -0.000939613 0.000832640 0.000461977 19 8 -0.000818288 -0.000858421 -0.000610765 20 1 -0.000024757 0.000024123 -0.000047464 21 1 0.000129854 0.000205504 -0.000127836 22 1 0.001246686 0.006074784 -0.007194468 23 1 -0.002170756 -0.006202727 0.001241943 24 6 0.000040758 -0.000015774 0.000236455 25 6 0.000075699 0.000548463 -0.000184968 26 1 0.000053902 0.000000567 -0.000014763 27 1 0.000037617 -0.000394573 0.000247903 28 1 -0.000067150 -0.000355397 0.000159484 29 1 0.000056654 -0.000026013 0.000034981 30 1 0.000023804 0.000001229 0.000007630 31 1 -0.000016116 0.000016706 0.000031622 32 1 -0.000005267 0.000037669 0.000016776 33 8 -0.002967384 -0.021202408 0.018441667 34 1 0.001175089 0.002146910 -0.001126722 35 1 0.000248955 -0.011050333 0.011276416 36 8 0.003070199 0.017097027 -0.019278789 37 1 -0.000706743 0.000803228 -0.000849853 ------------------------------------------------------------------- Cartesian Forces: Max 0.048890682 RMS 0.008447848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027041630 RMS 0.003163348 Search for a saddle point. Step number 5 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06160 -0.00831 -0.00002 0.00076 0.00295 Eigenvalues --- 0.00377 0.00436 0.00440 0.00689 0.01178 Eigenvalues --- 0.01213 0.01351 0.01436 0.01561 0.01702 Eigenvalues --- 0.01747 0.01797 0.01836 0.01936 0.01981 Eigenvalues --- 0.02037 0.02072 0.02103 0.02163 0.02308 Eigenvalues --- 0.02352 0.02385 0.02436 0.02590 0.02713 Eigenvalues --- 0.02789 0.02806 0.02850 0.03033 0.03226 Eigenvalues --- 0.04000 0.04464 0.05974 0.06850 0.08309 Eigenvalues --- 0.08341 0.08406 0.09785 0.10785 0.10796 Eigenvalues --- 0.11065 0.11345 0.11390 0.11664 0.11776 Eigenvalues --- 0.12404 0.12465 0.12561 0.14017 0.14977 Eigenvalues --- 0.17452 0.17633 0.17853 0.18082 0.18440 Eigenvalues --- 0.18847 0.19427 0.19698 0.21325 0.21760 Eigenvalues --- 0.21854 0.22608 0.25374 0.27922 0.29236 Eigenvalues --- 0.31903 0.32559 0.32976 0.33154 0.33904 Eigenvalues --- 0.34161 0.34544 0.34958 0.35446 0.35666 Eigenvalues --- 0.35730 0.35848 0.36105 0.36465 0.36485 Eigenvalues --- 0.36709 0.36766 0.37425 0.39327 0.40141 Eigenvalues --- 0.41100 0.41952 0.44197 0.44787 0.44859 Eigenvalues --- 0.45891 0.46410 0.49018 0.49873 0.49953 Eigenvalues --- 0.51571 0.52293 0.52320 0.52569 0.67983 Eigenvectors required to have negative eigenvalues: R38 R19 R16 D35 R14 1 0.83470 -0.47797 -0.18851 -0.06918 0.05488 R33 D33 D39 D26 D23 1 -0.05288 0.05254 0.04953 0.04624 0.04493 RFO step: Lambda0=1.378595917D-03 Lambda=-3.62239906D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.335 Iteration 1 RMS(Cart)= 0.03564036 RMS(Int)= 0.00336010 Iteration 2 RMS(Cart)= 0.00548400 RMS(Int)= 0.00037886 Iteration 3 RMS(Cart)= 0.00001861 RMS(Int)= 0.00037863 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00037863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70459 0.00015 0.00000 -0.00043 -0.00043 2.70416 R2 2.06662 -0.00002 0.00000 0.00007 0.00007 2.06669 R3 2.07761 -0.00003 0.00000 0.00011 0.00011 2.07772 R4 2.07765 -0.00003 0.00000 0.00010 0.00010 2.07775 R5 2.58128 -0.00060 0.00000 0.00136 0.00136 2.58263 R6 2.65127 0.00012 0.00000 -0.00073 -0.00073 2.65055 R7 2.65510 0.00012 0.00000 -0.00070 -0.00071 2.65440 R8 2.64449 -0.00025 0.00000 0.00145 0.00145 2.64594 R9 2.05418 -0.00003 0.00000 0.00006 0.00006 2.05423 R10 2.65060 -0.00000 0.00000 -0.00189 -0.00189 2.64870 R11 2.05743 0.00002 0.00000 0.00009 0.00009 2.05752 R12 2.81691 0.00278 0.00000 0.02029 0.02029 2.83720 R13 2.66269 -0.00010 0.00000 -0.00200 -0.00200 2.66070 R14 2.74147 0.01348 0.00000 0.04042 0.04042 2.78190 R15 2.06868 0.00130 0.00000 0.00686 0.00714 2.07582 R16 3.25054 -0.01961 0.00000 -0.25034 -0.25001 3.00053 R17 2.72107 0.00403 0.00000 -0.00761 -0.00761 2.71346 R18 2.06094 0.00031 0.00000 0.00034 0.00034 2.06128 R19 2.65916 -0.01144 0.00000 -0.03674 -0.03674 2.62242 R20 2.69682 -0.00121 0.00000 0.00426 0.00426 2.70109 R21 2.69981 -0.00119 0.00000 0.00471 0.00471 2.70452 R22 2.61251 0.00054 0.00000 -0.00171 -0.00171 2.61080 R23 2.05571 0.00003 0.00000 0.00021 0.00021 2.05592 R24 2.66344 -0.00082 0.00000 0.00229 0.00229 2.66573 R25 2.05434 -0.00002 0.00000 0.00012 0.00012 2.05446 R26 2.66652 -0.00065 0.00000 0.00316 0.00316 2.66967 R27 2.69292 0.00109 0.00000 -0.00751 -0.00751 2.68541 R28 2.60827 0.00042 0.00000 -0.00238 -0.00238 2.60589 R29 2.05437 -0.00002 0.00000 0.00013 0.00013 2.05450 R30 2.06049 -0.00003 0.00000 0.00016 0.00016 2.06065 R31 2.35846 -0.00131 0.00000 0.00355 0.00355 2.36202 R32 2.35845 -0.00130 0.00000 0.00359 0.00359 2.36204 R33 4.04388 -0.00704 0.00000 -0.09840 -0.09880 3.94508 R34 2.62931 -0.00034 0.00000 0.00131 0.00131 2.63062 R35 2.06145 -0.00007 0.00000 0.00010 0.00010 2.06155 R36 2.05916 -0.00004 0.00000 0.00006 0.00006 2.05922 R37 1.82705 -0.00049 0.00000 -0.00037 -0.00037 1.82668 R38 2.71411 -0.02704 0.00000 -0.06572 -0.06572 2.64839 R39 1.82556 0.00050 0.00000 0.00021 0.00021 1.82577 A1 1.84479 -0.00002 0.00000 0.00019 0.00019 1.84498 A2 1.93812 -0.00001 0.00000 0.00025 0.00025 1.93837 A3 1.93806 -0.00002 0.00000 0.00021 0.00021 1.93826 A4 1.91278 0.00000 0.00000 -0.00018 -0.00018 1.91260 A5 1.91301 0.00001 0.00000 -0.00018 -0.00018 1.91283 A6 1.91580 0.00003 0.00000 -0.00028 -0.00028 1.91553 A7 2.06269 0.00012 0.00000 -0.00049 -0.00049 2.06220 A8 2.17337 -0.00007 0.00000 0.00009 0.00009 2.17346 A9 2.02497 -0.00014 0.00000 0.00012 0.00012 2.02509 A10 2.08484 0.00021 0.00000 -0.00021 -0.00021 2.08463 A11 2.08915 -0.00012 0.00000 -0.00003 -0.00003 2.08912 A12 2.11502 0.00010 0.00000 0.00023 0.00023 2.11526 A13 2.07901 0.00002 0.00000 -0.00020 -0.00020 2.07881 A14 2.12415 -0.00020 0.00000 -0.00016 -0.00016 2.12399 A15 2.06025 -0.00006 0.00000 -0.00046 -0.00047 2.05979 A16 2.09874 0.00026 0.00000 0.00063 0.00063 2.09937 A17 2.14695 -0.00006 0.00000 -0.00104 -0.00105 2.14590 A18 2.05190 0.00036 0.00000 0.00051 0.00050 2.05240 A19 2.08431 -0.00031 0.00000 0.00049 0.00048 2.08479 A20 2.09784 -0.00210 0.00000 -0.03019 -0.03187 2.06597 A21 1.96336 -0.00098 0.00000 -0.01873 -0.02205 1.94131 A22 1.78801 0.00285 0.00000 0.03523 0.03566 1.82367 A23 2.00391 -0.00209 0.00000 -0.02888 -0.03168 1.97223 A24 1.85602 -0.00029 0.00000 0.01514 0.01570 1.87172 A25 2.15285 -0.00079 0.00000 -0.01005 -0.01070 2.14215 A26 2.06520 -0.00075 0.00000 -0.00775 -0.00833 2.05687 A27 1.67992 0.00251 0.00000 0.03212 0.03231 1.71223 A28 2.02480 -0.00020 0.00000 0.00047 -0.00025 2.02455 A29 1.68554 0.00148 0.00000 0.00955 0.00969 1.69523 A30 1.60835 0.00177 0.00000 0.01524 0.01532 1.62366 A31 2.15937 -0.00020 0.00000 0.00144 0.00143 2.16080 A32 2.08840 -0.00023 0.00000 0.00189 0.00188 2.09029 A33 2.03529 0.00042 0.00000 -0.00343 -0.00343 2.03186 A34 2.12519 -0.00013 0.00000 0.00138 0.00138 2.12657 A35 2.09128 0.00022 0.00000 -0.00050 -0.00050 2.09078 A36 2.06666 -0.00009 0.00000 -0.00087 -0.00088 2.06579 A37 2.09260 -0.00017 0.00000 0.00171 0.00171 2.09431 A38 2.10561 0.00006 0.00000 -0.00061 -0.00061 2.10501 A39 2.08493 0.00011 0.00000 -0.00111 -0.00111 2.08382 A40 2.09490 0.00017 0.00000 -0.00274 -0.00274 2.09216 A41 2.09396 -0.00015 0.00000 0.00124 0.00125 2.09520 A42 2.09431 -0.00003 0.00000 0.00149 0.00150 2.09580 A43 2.08622 -0.00016 0.00000 0.00167 0.00167 2.08789 A44 2.08783 0.00010 0.00000 -0.00118 -0.00118 2.08665 A45 2.10914 0.00006 0.00000 -0.00050 -0.00050 2.10864 A46 2.13211 -0.00013 0.00000 0.00141 0.00141 2.13352 A47 2.07218 0.00010 0.00000 -0.00132 -0.00132 2.07085 A48 2.07890 0.00003 0.00000 -0.00009 -0.00009 2.07881 A49 2.07920 -0.00019 0.00000 0.00145 0.00145 2.08065 A50 2.08025 -0.00026 0.00000 0.00150 0.00150 2.08175 A51 2.12373 0.00044 0.00000 -0.00295 -0.00295 2.12078 A52 2.12183 -0.00014 0.00000 0.00007 0.00007 2.12190 A53 2.08384 0.00007 0.00000 0.00043 0.00043 2.08427 A54 2.07751 0.00007 0.00000 -0.00049 -0.00049 2.07702 A55 2.09450 -0.00012 0.00000 -0.00017 -0.00017 2.09432 A56 2.07859 0.00010 0.00000 0.00031 0.00030 2.07890 A57 2.11010 0.00002 0.00000 -0.00013 -0.00013 2.10996 A58 1.77414 0.00216 0.00000 0.03920 0.03938 1.81352 A59 1.92126 0.00221 0.00000 0.03405 0.03393 1.95519 A60 1.82093 -0.00232 0.00000 0.00093 0.00093 1.82186 A61 3.19004 -0.00197 0.00000 -0.03092 -0.03091 3.15913 A62 3.10319 0.00036 0.00000 0.01953 0.01954 3.12272 D1 -3.14023 -0.00002 0.00000 -0.00024 -0.00024 -3.14047 D2 -1.06718 -0.00003 0.00000 -0.00021 -0.00021 -1.06739 D3 1.06967 -0.00001 0.00000 -0.00025 -0.00025 1.06942 D4 0.00280 -0.00006 0.00000 -0.00021 -0.00021 0.00259 D5 -3.13850 -0.00001 0.00000 0.00043 0.00043 -3.13807 D6 -3.13884 0.00002 0.00000 0.00074 0.00074 -3.13809 D7 0.00358 -0.00001 0.00000 -0.00016 -0.00016 0.00343 D8 0.00245 -0.00003 0.00000 0.00008 0.00008 0.00253 D9 -3.13831 -0.00007 0.00000 -0.00082 -0.00082 -3.13913 D10 -3.14132 -0.00006 0.00000 -0.00095 -0.00095 3.14092 D11 0.00107 0.00002 0.00000 0.00000 0.00000 0.00107 D12 0.00056 -0.00001 0.00000 -0.00034 -0.00034 0.00022 D13 -3.14024 0.00007 0.00000 0.00061 0.00061 -3.13964 D14 -0.00402 -0.00005 0.00000 -0.00051 -0.00051 -0.00452 D15 -3.13564 -0.00002 0.00000 -0.00094 -0.00094 -3.13658 D16 3.13677 -0.00002 0.00000 0.00037 0.00037 3.13714 D17 0.00514 0.00002 0.00000 -0.00006 -0.00006 0.00508 D18 -3.13151 0.00054 0.00000 0.00809 0.00809 -3.12342 D19 0.00244 0.00017 0.00000 0.00115 0.00115 0.00359 D20 -0.00010 0.00050 0.00000 0.00853 0.00853 0.00842 D21 3.13384 0.00013 0.00000 0.00158 0.00158 3.13543 D22 -0.50339 -0.00332 0.00000 -0.05853 -0.05807 -0.56146 D23 -2.94761 0.00457 0.00000 0.05926 0.05911 -2.88849 D24 1.54746 -0.00265 0.00000 -0.02862 -0.02892 1.51854 D25 2.64598 -0.00296 0.00000 -0.05146 -0.05101 2.59497 D26 0.20177 0.00494 0.00000 0.06633 0.06618 0.26794 D27 -1.58635 -0.00229 0.00000 -0.02155 -0.02186 -1.60821 D28 0.00065 -0.00021 0.00000 -0.00141 -0.00141 -0.00076 D29 -3.13999 -0.00018 0.00000 -0.00186 -0.00186 3.14134 D30 3.13489 -0.00056 0.00000 -0.00810 -0.00811 3.12678 D31 -0.00576 -0.00053 0.00000 -0.00855 -0.00855 -0.01431 D32 -2.98424 -0.00008 0.00000 0.02064 0.02019 -2.96405 D33 0.47104 0.00657 0.00000 0.08614 0.08546 0.55650 D34 -1.20189 0.00328 0.00000 0.05216 0.05158 -1.15031 D35 -0.55514 -0.00773 0.00000 -0.09597 -0.09539 -0.65053 D36 2.90015 -0.00108 0.00000 -0.03047 -0.03012 2.87003 D37 1.22721 -0.00438 0.00000 -0.06445 -0.06399 1.16322 D38 1.28311 -0.00230 0.00000 -0.01900 -0.01877 1.26433 D39 -1.54479 0.00435 0.00000 0.04650 0.04649 -1.49830 D40 3.06546 0.00105 0.00000 0.01252 0.01262 3.07808 D41 0.08525 0.00094 0.00000 0.01253 0.01290 0.09815 D42 2.30141 -0.00011 0.00000 0.00398 0.00366 2.30507 D43 0.12142 0.00386 0.00000 0.04371 0.04371 0.16513 D44 -3.03758 0.00334 0.00000 0.03662 0.03661 -3.00097 D45 2.95597 -0.00274 0.00000 -0.02171 -0.02174 2.93423 D46 -0.20303 -0.00326 0.00000 -0.02880 -0.02884 -0.23187 D47 -1.65797 -0.00004 0.00000 0.00030 0.00035 -1.65761 D48 1.46622 -0.00056 0.00000 -0.00678 -0.00675 1.45947 D49 0.71511 -0.00009 0.00000 -0.00063 -0.00072 0.71439 D50 2.89256 0.00003 0.00000 -0.00206 -0.00203 2.89052 D51 -1.36049 0.00021 0.00000 0.00245 0.00250 -1.35799 D52 3.11163 -0.00055 0.00000 -0.00644 -0.00644 3.10519 D53 -0.04098 -0.00049 0.00000 -0.00598 -0.00598 -0.04695 D54 -0.01304 -0.00004 0.00000 0.00040 0.00039 -0.01264 D55 3.11754 0.00001 0.00000 0.00086 0.00086 3.11839 D56 -3.11406 0.00052 0.00000 0.00592 0.00592 -3.10814 D57 0.02496 0.00051 0.00000 0.00645 0.00645 0.03140 D58 0.01134 0.00003 0.00000 -0.00063 -0.00063 0.01071 D59 -3.13283 0.00003 0.00000 -0.00010 -0.00009 -3.13293 D60 0.00683 0.00005 0.00000 0.00022 0.00022 0.00705 D61 3.13853 -0.00001 0.00000 -0.00051 -0.00051 3.13802 D62 -3.12389 -0.00001 0.00000 -0.00024 -0.00024 -3.12413 D63 0.00780 -0.00007 0.00000 -0.00096 -0.00096 0.00684 D64 0.00172 -0.00004 0.00000 -0.00060 -0.00060 0.00112 D65 3.13638 -0.00008 0.00000 -0.00112 -0.00112 3.13526 D66 -3.13009 0.00002 0.00000 0.00011 0.00011 -3.12998 D67 0.00457 -0.00002 0.00000 -0.00041 -0.00041 0.00416 D68 -0.00341 0.00003 0.00000 0.00038 0.00037 -0.00303 D69 3.13544 -0.00004 0.00000 -0.00029 -0.00029 3.13515 D70 -3.13807 0.00007 0.00000 0.00090 0.00090 -3.13717 D71 0.00078 0.00000 0.00000 0.00023 0.00023 0.00101 D72 3.14118 0.00005 0.00000 0.00064 0.00064 -3.14137 D73 0.00114 0.00003 0.00000 0.00053 0.00053 0.00167 D74 -0.00735 0.00001 0.00000 0.00010 0.00010 -0.00724 D75 3.13581 -0.00001 0.00000 -0.00001 -0.00001 3.13580 D76 -0.00341 -0.00002 0.00000 0.00024 0.00024 -0.00317 D77 3.14077 -0.00002 0.00000 -0.00029 -0.00029 3.14048 D78 3.14096 0.00004 0.00000 0.00091 0.00091 -3.14131 D79 0.00196 0.00005 0.00000 0.00038 0.00038 0.00234 D80 -1.37322 -0.00128 0.00000 -0.02906 -0.02893 -1.40215 D81 -0.00214 0.00014 0.00000 0.00103 0.00103 -0.00111 D82 3.13865 0.00005 0.00000 0.00006 0.00006 3.13871 D83 3.13851 0.00011 0.00000 0.00147 0.00147 3.13998 D84 -0.00389 0.00002 0.00000 0.00051 0.00051 -0.00338 Item Value Threshold Converged? Maximum Force 0.027042 0.000450 NO RMS Force 0.003163 0.000300 NO Maximum Displacement 0.169486 0.001800 NO RMS Displacement 0.035586 0.001200 NO Predicted change in Energy=-1.276693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.978127 -0.984006 -0.585558 2 8 0 -6.308542 -0.096853 0.315729 3 6 0 -4.958666 0.065508 0.176947 4 6 0 -4.176277 -0.576812 -0.793932 5 6 0 -2.797271 -0.339091 -0.842064 6 6 0 -2.168737 0.534244 0.056161 7 6 0 -0.696763 0.827164 0.015666 8 6 0 0.216486 -0.238142 -0.429562 9 6 0 1.643608 -0.139662 -0.305326 10 6 0 2.308814 0.892190 0.426681 11 6 0 3.684028 0.924199 0.555167 12 6 0 4.472536 -0.075338 -0.052365 13 6 0 3.853229 -1.106973 -0.792629 14 6 0 2.479645 -1.130086 -0.912249 15 1 0 2.010580 -1.929672 -1.486458 16 1 0 4.466256 -1.871316 -1.263765 17 7 0 5.887623 -0.039151 0.072621 18 8 0 6.571196 -0.932566 -0.472218 19 8 0 6.420131 0.883945 0.725827 20 1 0 4.169395 1.720549 1.113908 21 1 0 1.727673 1.685440 0.892149 22 1 0 -0.150979 -0.946526 -1.173180 23 1 0 -0.363696 1.319812 0.939255 24 6 0 -2.974448 1.168324 1.021139 25 6 0 -4.346492 0.942623 1.087410 26 1 0 -4.959124 1.437351 1.840637 27 1 0 -2.516045 1.853876 1.735282 28 1 0 -2.216976 -0.848381 -1.609758 29 1 0 -4.620662 -1.259319 -1.513925 30 1 0 -8.032638 -0.959228 -0.296671 31 1 0 -6.872902 -0.643900 -1.625806 32 1 0 -6.593356 -2.009461 -0.489181 33 8 0 -0.558663 2.026796 -1.015337 34 1 0 -1.473133 2.256699 -1.228122 35 1 0 0.012761 -1.122030 0.620684 36 8 0 -0.166244 -2.035285 1.668555 37 1 0 -1.115698 -2.013782 1.846120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430980 0.000000 3 C 2.400233 1.366670 0.000000 4 C 2.838942 2.451175 1.402610 0.000000 5 C 4.238073 3.705156 2.423574 1.400173 0.000000 6 C 5.084007 4.195670 2.831609 2.446901 1.401634 7 C 6.564857 5.695253 4.332430 3.838439 2.551075 8 C 7.234853 6.568973 5.219411 4.420840 3.043531 9 C 8.667512 7.976480 6.623044 5.856697 4.477641 10 C 9.528484 8.674638 7.318609 6.760493 5.403506 11 C 10.891467 10.047454 8.693478 8.115263 6.749474 12 C 11.499029 10.787382 9.435041 8.695020 7.317329 13 C 10.834033 10.271825 8.942275 8.046989 6.694867 14 C 9.464540 8.933517 7.612113 6.679926 5.336332 15 H 9.083103 8.707175 7.437611 6.370795 5.104961 16 H 11.498748 11.033576 9.729137 8.751564 7.435347 17 N 12.917178 12.198724 10.847296 10.115438 8.738078 18 O 13.549895 12.930851 11.591173 10.758170 9.394529 19 O 13.591258 12.772989 11.421389 10.804042 9.429454 20 H 11.596122 10.664295 9.324084 8.863857 7.523455 21 H 9.224994 8.251641 6.916850 6.543491 5.251794 22 H 6.852492 6.391742 5.095185 4.059992 2.735229 23 H 7.168217 6.143038 4.823706 4.597488 3.441997 24 C 4.821146 3.635170 2.421979 2.790049 2.403168 25 C 3.665546 2.350669 1.404646 2.424274 2.786709 26 H 3.978161 2.549520 2.156343 3.407441 3.876369 27 H 5.774950 4.494831 3.404859 3.880920 3.395718 28 H 4.871955 4.584016 3.397701 2.139669 1.088795 29 H 2.548588 2.747344 2.174503 1.087053 2.150110 30 H 1.093646 2.022679 3.274706 3.907049 5.300103 31 H 1.099482 2.094593 2.723504 2.822818 4.161481 32 H 1.099498 2.094532 2.724231 2.826239 4.162321 33 O 7.103461 6.272378 4.962682 4.462614 3.261719 34 H 6.420282 5.594985 4.350227 3.940088 2.939474 35 H 7.095533 6.411151 5.130520 4.454934 3.263267 36 O 7.251756 6.581449 5.441097 4.926596 4.012803 37 H 6.429741 5.743025 4.677391 4.289744 3.585891 6 7 8 9 10 6 C 0.000000 7 C 1.501382 0.000000 8 C 2.553780 1.472116 0.000000 9 C 3.888290 2.552474 1.435901 0.000000 10 C 4.507091 3.034247 2.527576 1.429354 0.000000 11 C 5.886928 4.414952 3.787423 2.456738 1.381574 12 C 6.670073 5.247932 4.275833 2.840944 2.418117 13 C 6.299056 5.009656 3.756672 2.460808 2.805100 14 C 5.031428 3.844661 2.480008 1.431171 2.431361 15 H 5.090898 4.145627 2.682737 2.175747 3.422272 16 H 7.179976 5.964520 4.628575 3.447401 3.892188 17 N 8.076756 6.641376 5.696805 4.261996 3.714920 18 O 8.877902 7.493858 6.392682 4.993763 4.722886 19 O 8.622029 7.152463 6.409307 4.992616 4.122194 20 H 6.534375 5.067915 4.673784 3.442994 2.149470 21 H 4.148028 2.717121 2.780427 2.184493 1.087948 22 H 2.788423 2.203907 1.090782 2.150522 3.462804 23 H 2.157578 1.098477 2.153483 2.776385 2.754614 24 C 1.407980 2.513009 3.776868 4.979636 5.323766 25 C 2.443945 3.805587 4.951381 6.244386 6.688214 26 H 3.433106 4.676599 5.894745 7.119565 7.424244 27 H 2.163677 2.705736 4.065687 5.043906 5.090829 28 H 2.165471 2.785767 2.772542 4.136174 5.259225 29 H 3.419646 4.700005 5.061289 6.477301 7.510831 30 H 6.061377 7.556707 8.281646 9.710896 10.530746 31 H 5.132856 6.557679 7.201045 8.633010 9.532900 32 H 5.132746 6.562859 7.036694 8.448522 9.407816 33 O 2.442981 1.587815 2.464535 3.169804 3.404287 34 H 2.258339 2.047762 3.117169 4.038338 4.347802 35 H 2.796581 2.160747 1.387724 2.117121 3.060486 36 O 3.634869 3.347702 2.788960 3.281030 4.029674 37 H 3.287139 3.405443 3.179047 3.969234 4.710282 11 12 13 14 15 11 C 0.000000 12 C 1.410643 0.000000 13 C 2.443530 1.412729 0.000000 14 C 2.797129 2.413195 1.378977 0.000000 15 H 3.887575 3.399471 2.133914 1.090448 0.000000 16 H 3.425682 2.166349 1.087195 2.149328 2.466443 17 N 2.452901 1.421056 2.455129 3.711391 4.586530 18 O 3.583132 2.305534 2.742339 4.119882 4.777250 19 O 2.741715 2.306280 3.585867 4.718796 5.679329 20 H 1.087174 2.162706 3.424868 3.884158 4.974585 21 H 2.126116 3.395102 3.892818 3.427608 4.336685 22 H 4.603702 4.836537 4.025450 2.649899 2.395216 23 H 4.085107 5.130194 5.164413 4.185050 4.698980 24 C 6.679224 7.626053 7.421853 6.226379 6.382486 25 C 8.048160 8.950452 8.658569 7.408840 7.435539 26 H 8.753276 9.737962 9.542811 8.336990 8.425152 27 H 6.379489 7.467116 7.464892 6.392993 6.721992 28 H 6.530757 6.911775 6.130412 4.756482 4.365389 29 H 8.832710 9.285700 8.505899 7.126926 6.665096 30 H 11.897613 12.538753 11.897127 10.531677 10.159901 31 H 10.893317 11.468128 10.768403 9.392320 8.977131 32 H 10.738791 11.242135 10.489885 9.125329 8.661907 33 O 4.656461 5.537079 5.416170 4.382675 4.740950 34 H 5.617115 6.493981 6.314592 5.214838 5.452403 35 H 4.203516 4.630136 4.092294 2.904387 3.013903 36 O 4.982246 5.321771 4.803681 3.805347 3.834556 37 H 5.773704 6.212099 5.698731 4.616927 4.570204 16 17 18 19 20 16 H 0.000000 17 N 2.676386 0.000000 18 O 2.436918 1.249925 0.000000 19 O 3.920149 1.249939 2.181249 0.000000 20 H 4.317748 2.670792 3.914520 2.432350 0.000000 21 H 4.979791 4.577229 5.672316 4.763320 2.452023 22 H 4.709810 6.232180 6.758637 7.080702 5.568635 23 H 6.193951 6.455758 7.426855 6.801164 4.554119 24 C 8.356092 8.994108 9.887526 9.403520 7.165755 25 C 9.545199 10.331059 11.186808 10.772852 8.551386 26 H 10.460516 11.088637 11.996420 11.447118 9.161779 27 H 8.463089 8.773234 9.757831 9.045165 6.715578 28 H 6.769911 8.316837 8.861887 9.113480 7.402938 29 H 9.110939 10.697196 11.244981 11.467745 9.646254 30 H 12.569389 13.955522 14.604913 14.605660 12.572213 31 H 11.411141 12.887256 13.496587 13.585625 11.620197 32 H 11.087564 12.648026 13.208535 13.386518 11.503028 33 O 6.364496 6.856121 7.738714 7.282947 5.194420 34 H 7.233127 7.819436 8.686428 8.246574 6.132755 35 H 4.893485 5.998917 6.651571 6.714862 5.059756 36 O 5.485020 6.571215 7.154858 7.265740 5.762958 37 H 6.391393 7.489391 8.101362 8.151110 6.512570 21 22 23 24 25 21 H 0.000000 22 H 3.836947 0.000000 23 H 2.123611 3.105465 0.000000 24 C 4.732229 4.154467 2.616425 0.000000 25 C 6.122531 5.126547 4.003360 1.392062 0.000000 26 H 6.758286 6.155016 4.684471 2.163999 1.089690 27 H 4.329941 4.679202 2.356160 1.090924 2.144914 28 H 5.314136 2.113900 3.825333 3.400365 3.875210 29 H 7.400146 4.493552 5.549033 3.876857 3.419161 30 H 10.181907 7.930257 8.095320 5.643437 4.372687 31 H 9.259363 6.743938 7.266737 5.048605 4.032536 32 H 9.208685 6.565204 7.206466 5.047363 4.030984 33 O 2.997058 3.005289 2.087646 3.274175 4.465941 34 H 3.881629 3.465798 2.608856 2.915078 3.917228 35 H 3.300985 1.809851 2.491144 3.785433 4.846000 36 O 4.246589 3.043204 3.439119 4.309091 5.165282 37 H 4.762254 3.344532 3.535641 3.776419 4.444547 26 27 28 29 30 26 H 0.000000 27 H 2.480570 0.000000 28 H 4.964793 4.310560 0.000000 29 H 4.317368 4.967770 2.440443 0.000000 30 H 4.445015 6.517299 5.963087 3.635016 0.000000 31 H 4.473296 6.043012 4.660442 2.337486 1.791932 32 H 4.469817 6.041363 4.664386 2.346131 1.792089 33 O 5.279024 3.380407 3.371940 5.248522 8.080416 34 H 4.716009 3.167285 3.215660 4.727685 7.364570 35 H 5.723492 4.061183 3.165672 5.103334 8.099166 36 O 5.921192 4.544402 4.044945 5.529208 8.179252 37 H 5.165488 4.114855 3.809733 4.913643 7.317629 31 32 33 34 35 31 H 0.000000 32 H 1.798561 0.000000 33 O 6.882943 7.279129 0.000000 34 H 6.142404 6.705433 0.966638 0.000000 35 H 7.258628 6.757226 3.594189 4.128168 0.000000 36 O 7.600528 6.779694 4.884442 5.340395 1.401468 37 H 6.861213 5.954694 4.982418 5.274062 1.889533 36 37 36 O 0.000000 37 H 0.966155 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976775 -1.094708 -0.324420 2 8 0 -6.306733 -0.010818 0.326680 3 6 0 -4.956781 0.111065 0.151872 4 6 0 -4.174728 -0.753849 -0.627637 5 6 0 -2.795606 -0.536360 -0.733497 6 6 0 -2.166623 0.533405 -0.081914 7 6 0 -0.694505 0.806204 -0.194162 8 6 0 0.218208 -0.336999 -0.358990 9 6 0 1.645382 -0.211290 -0.263153 10 6 0 2.311112 0.970414 0.187881 11 6 0 3.686344 1.032848 0.304435 12 6 0 4.474347 -0.087166 -0.033995 13 6 0 3.854515 -1.270745 -0.493072 14 6 0 2.480917 -1.322350 -0.603266 15 1 0 2.011446 -2.239822 -0.959521 16 1 0 4.467156 -2.128861 -0.758218 17 7 0 5.889453 -0.021581 0.078132 18 8 0 6.572574 -1.023124 -0.226121 19 8 0 6.422430 1.035191 0.480024 20 1 0 4.172115 1.943314 0.646524 21 1 0 1.730372 1.855087 0.440318 22 1 0 -0.149621 -1.208540 -0.902059 23 1 0 -0.361176 1.513837 0.577070 24 6 0 -2.972001 1.388875 0.693937 25 6 0 -4.344155 1.187555 0.814359 26 1 0 -4.956528 1.855091 1.420015 27 1 0 -2.513246 2.230900 1.214180 28 1 0 -2.215578 -1.221596 -1.349526 29 1 0 -4.619465 -1.594394 -1.154303 30 1 0 -8.031267 -0.998024 -0.050997 31 1 0 -6.871403 -1.025362 -1.416641 32 1 0 -6.592508 -2.063740 0.025166 33 8 0 -0.555834 1.710106 -1.492194 34 1 0 -1.470195 1.879991 -1.755769 35 1 0 0.014069 -0.930332 0.878774 36 8 0 -0.165366 -1.552706 2.121580 37 1 0 -1.114806 -1.487059 2.288041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0503537 0.0964555 0.0940108 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1546.6834827764 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.16D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 7.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999866 0.016324 0.000610 0.000506 Ang= 1.87 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2767 89. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 84. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2279 2061. Error on total polarization charges = 0.02730 SCF Done: E(RB3LYP) = -1012.23396451 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0063 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 -0.000065168 -0.000073157 -0.000081296 2 8 0.000458556 0.000072369 0.000015841 3 6 -0.000228306 -0.000046393 0.000102892 4 6 0.000060749 0.000181886 -0.000460002 5 6 -0.000235162 0.000739296 -0.000621431 6 6 -0.001726944 -0.007209430 0.007772674 7 6 0.000887281 0.039334399 -0.029366167 8 6 -0.002078416 -0.029909829 0.029774467 9 6 0.004883654 0.005182475 -0.008124628 10 6 -0.001125374 -0.000998503 0.000028422 11 6 0.000786502 -0.000487165 0.000163516 12 6 -0.001495840 -0.000045818 -0.000043985 13 6 0.000662293 0.000036470 0.000584599 14 6 -0.001007139 0.000411194 0.000551545 15 1 0.000026060 0.000163802 -0.000234876 16 1 -0.000002457 0.000037124 -0.000044301 17 7 0.002057725 0.000068618 0.000136066 18 8 -0.000695938 0.000628654 0.000331704 19 8 -0.000601653 -0.000644001 -0.000449713 20 1 -0.000012210 0.000026770 -0.000054223 21 1 0.000047410 0.000183263 -0.000156761 22 1 0.001499201 0.005666724 -0.006849190 23 1 -0.002627134 -0.006432945 0.000868514 24 6 -0.000089482 -0.000040418 0.000113201 25 6 0.000013679 0.000556635 -0.000178024 26 1 0.000019961 0.000011433 -0.000011569 27 1 0.000063172 -0.000398306 0.000281128 28 1 -0.000042975 -0.000394210 0.000187226 29 1 0.000031231 -0.000044727 0.000032749 30 1 0.000013725 -0.000001568 0.000003065 31 1 -0.000020385 0.000005938 0.000013501 32 1 -0.000002437 0.000027194 0.000009107 33 8 -0.003187432 -0.013799647 0.012583749 34 1 0.001713226 0.002657275 -0.001120277 35 1 -0.001059991 -0.010122718 0.011111989 36 8 0.003539540 0.013976998 -0.016114377 37 1 -0.000459522 0.000680319 -0.000755132 ------------------------------------------------------------------- Cartesian Forces: Max 0.039334399 RMS 0.007128566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022558982 RMS 0.002533532 Search for a saddle point. Step number 6 out of a maximum of 195 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 --- -0.05983 -0.00002 0.00062 0.00288 0.00369 Eigenvalues --- 0.00436 0.00440 0.00683 0.00873 0.01148 Eigenvalues --- 0.01347 0.01404 0.01442 0.01581 0.01703 Eigenvalues --- 0.01747 0.01797 0.01838 0.01934 0.01983 Eigenvalues --- 0.02046 0.02071 0.02106 0.02163 0.02308 Eigenvalues --- 0.02361 0.02387 0.02442 0.02607 0.02725 Eigenvalues --- 0.02790 0.02807 0.02850 0.03047 0.03225 Eigenvalues --- 0.04001 0.05139 0.06000 0.06825 0.08200 Eigenvalues --- 0.08310 0.08406 0.09655 0.10784 0.10796 Eigenvalues --- 0.11063 0.11345 0.11390 0.11659 0.11773 Eigenvalues --- 0.12401 0.12466 0.12561 0.13960 0.14959 Eigenvalues --- 0.17450 0.17629 0.17852 0.18082 0.18439 Eigenvalues --- 0.18847 0.19427 0.19695 0.21320 0.21755 Eigenvalues --- 0.21853 0.22600 0.25373 0.27921 0.29234 Eigenvalues --- 0.31905 0.32558 0.32975 0.33154 0.33903 Eigenvalues --- 0.34146 0.34467 0.34550 0.35447 0.35663 Eigenvalues --- 0.35729 0.35848 0.36105 0.36464 0.36482 Eigenvalues --- 0.36707 0.36764 0.37424 0.39326 0.40136 Eigenvalues --- 0.41100 0.41951 0.44197 0.44787 0.44856 Eigenvalues --- 0.45892 0.46410 0.49024 0.49873 0.50014 Eigenvalues --- 0.51578 0.52293 0.52320 0.52570 0.67983 Eigenvectors required to have negative eigenvalues: R38 R19 R16 D35 R14 1 -0.84806 0.49369 0.10044 0.04955 -0.04687 A24 D39 D33 A60 D46 1 0.04240 -0.03849 -0.03757 -0.03671 0.03640 RFO step: Lambda0=2.236429871D-03 Lambda=-2.22609778D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.03603588 RMS(Int)= 0.00174247 Iteration 2 RMS(Cart)= 0.00237529 RMS(Int)= 0.00085982 Iteration 3 RMS(Cart)= 0.00001542 RMS(Int)= 0.00085982 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00085982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70416 0.00010 0.00000 0.00021 0.00021 2.70437 R2 2.06669 -0.00001 0.00000 -0.00002 -0.00002 2.06667 R3 2.07772 -0.00001 0.00000 -0.00000 -0.00000 2.07772 R4 2.07775 -0.00003 0.00000 -0.00008 -0.00008 2.07767 R5 2.58263 -0.00039 0.00000 -0.00050 -0.00050 2.58213 R6 2.65055 0.00013 0.00000 0.00026 0.00025 2.65080 R7 2.65440 0.00009 0.00000 -0.00003 -0.00003 2.65436 R8 2.64594 -0.00019 0.00000 0.00027 0.00027 2.64621 R9 2.05423 -0.00001 0.00000 0.00001 0.00001 2.05424 R10 2.64870 0.00014 0.00000 -0.00077 -0.00077 2.64794 R11 2.05752 0.00003 0.00000 0.00019 0.00019 2.05771 R12 2.83720 0.00320 0.00000 0.02046 0.02046 2.85766 R13 2.66070 0.00001 0.00000 -0.00130 -0.00129 2.65940 R14 2.78190 0.01107 0.00000 0.04994 0.04994 2.83183 R15 2.07582 -0.00011 0.00000 0.00312 0.00294 2.07876 R16 3.00053 -0.01193 0.00000 -0.17357 -0.17384 2.82670 R17 2.71346 0.00318 0.00000 0.00247 0.00247 2.71593 R18 2.06128 0.00048 0.00000 0.00181 0.00181 2.06309 R19 2.62242 -0.00754 0.00000 -0.16158 -0.16158 2.46084 R20 2.70109 -0.00093 0.00000 0.00011 0.00011 2.70120 R21 2.70452 -0.00088 0.00000 0.00055 0.00055 2.70507 R22 2.61080 0.00039 0.00000 0.00005 0.00005 2.61085 R23 2.05592 0.00004 0.00000 0.00004 0.00004 2.05596 R24 2.66573 -0.00054 0.00000 0.00036 0.00035 2.66608 R25 2.05446 -0.00001 0.00000 0.00003 0.00003 2.05449 R26 2.66967 -0.00049 0.00000 0.00075 0.00075 2.67042 R27 2.68541 0.00076 0.00000 -0.00162 -0.00162 2.68379 R28 2.60589 0.00035 0.00000 -0.00023 -0.00023 2.60566 R29 2.05450 -0.00001 0.00000 0.00006 0.00006 2.05456 R30 2.06065 -0.00001 0.00000 0.00011 0.00011 2.06076 R31 2.36202 -0.00097 0.00000 0.00089 0.00089 2.36290 R32 2.36204 -0.00097 0.00000 0.00092 0.00092 2.36296 R33 3.94508 -0.00458 0.00000 -0.05757 -0.05727 3.88781 R34 2.63062 -0.00022 0.00000 0.00046 0.00046 2.63108 R35 2.06155 -0.00004 0.00000 0.00006 0.00006 2.06161 R36 2.05922 -0.00001 0.00000 -0.00001 -0.00001 2.05921 R37 1.82668 -0.00074 0.00000 -0.00090 -0.00090 1.82578 R38 2.64839 -0.02256 0.00000 -0.03232 -0.03232 2.61607 R39 1.82577 0.00033 0.00000 -0.00005 -0.00005 1.82571 A1 1.84498 -0.00001 0.00000 -0.00007 -0.00007 1.84490 A2 1.93837 0.00000 0.00000 -0.00000 -0.00000 1.93837 A3 1.93826 -0.00001 0.00000 -0.00009 -0.00009 1.93817 A4 1.91260 -0.00001 0.00000 -0.00004 -0.00004 1.91256 A5 1.91283 0.00000 0.00000 0.00004 0.00004 1.91288 A6 1.91553 0.00002 0.00000 0.00015 0.00015 1.91568 A7 2.06220 0.00008 0.00000 0.00032 0.00032 2.06252 A8 2.17346 -0.00006 0.00000 -0.00033 -0.00033 2.17313 A9 2.02509 -0.00010 0.00000 -0.00023 -0.00023 2.02486 A10 2.08463 0.00016 0.00000 0.00056 0.00056 2.08519 A11 2.08912 -0.00010 0.00000 -0.00051 -0.00051 2.08860 A12 2.11526 0.00007 0.00000 0.00018 0.00018 2.11544 A13 2.07881 0.00003 0.00000 0.00033 0.00033 2.07914 A14 2.12399 -0.00007 0.00000 -0.00027 -0.00026 2.12373 A15 2.05979 -0.00012 0.00000 -0.00042 -0.00042 2.05936 A16 2.09937 0.00019 0.00000 0.00070 0.00069 2.10006 A17 2.14590 0.00010 0.00000 -0.00088 -0.00093 2.14497 A18 2.05240 0.00012 0.00000 0.00091 0.00089 2.05329 A19 2.08479 -0.00023 0.00000 -0.00025 -0.00030 2.08450 A20 2.06597 -0.00276 0.00000 -0.04423 -0.04797 2.01800 A21 1.94131 -0.00137 0.00000 -0.03560 -0.04161 1.89970 A22 1.82367 0.00350 0.00000 0.06756 0.06846 1.89213 A23 1.97223 -0.00203 0.00000 -0.04602 -0.05089 1.92134 A24 1.87172 0.00088 0.00000 0.03668 0.03776 1.90948 A25 2.14215 -0.00085 0.00000 -0.02428 -0.02788 2.11427 A26 2.05687 -0.00081 0.00000 -0.01711 -0.02072 2.03614 A27 1.71223 0.00240 0.00000 0.06222 0.06310 1.77533 A28 2.02455 -0.00039 0.00000 -0.00848 -0.01232 2.01224 A29 1.69523 0.00139 0.00000 0.03277 0.03359 1.72882 A30 1.62366 0.00177 0.00000 0.04091 0.04137 1.66503 A31 2.16080 -0.00029 0.00000 -0.00079 -0.00083 2.15997 A32 2.09029 -0.00002 0.00000 0.00104 0.00100 2.09128 A33 2.03186 0.00029 0.00000 -0.00055 -0.00057 2.03128 A34 2.12657 -0.00009 0.00000 0.00030 0.00031 2.12688 A35 2.09078 0.00011 0.00000 -0.00010 -0.00011 2.09068 A36 2.06579 -0.00002 0.00000 -0.00020 -0.00021 2.06558 A37 2.09431 -0.00010 0.00000 0.00030 0.00030 2.09461 A38 2.10501 0.00004 0.00000 -0.00005 -0.00006 2.10495 A39 2.08382 0.00006 0.00000 -0.00025 -0.00025 2.08357 A40 2.09216 0.00010 0.00000 -0.00058 -0.00058 2.09157 A41 2.09520 -0.00007 0.00000 0.00025 0.00025 2.09545 A42 2.09580 -0.00003 0.00000 0.00033 0.00033 2.09613 A43 2.08789 -0.00014 0.00000 0.00012 0.00012 2.08801 A44 2.08665 0.00007 0.00000 -0.00022 -0.00022 2.08643 A45 2.10864 0.00007 0.00000 0.00010 0.00010 2.10873 A46 2.13352 -0.00006 0.00000 0.00042 0.00043 2.13395 A47 2.07085 0.00004 0.00000 -0.00021 -0.00021 2.07064 A48 2.07881 0.00003 0.00000 -0.00021 -0.00021 2.07860 A49 2.08065 -0.00015 0.00000 0.00033 0.00033 2.08098 A50 2.08175 -0.00017 0.00000 0.00031 0.00031 2.08205 A51 2.12078 0.00032 0.00000 -0.00063 -0.00063 2.12015 A52 2.12190 -0.00001 0.00000 -0.00008 -0.00007 2.12183 A53 2.08427 0.00000 0.00000 0.00033 0.00032 2.08458 A54 2.07702 0.00001 0.00000 -0.00024 -0.00025 2.07677 A55 2.09432 -0.00010 0.00000 -0.00060 -0.00060 2.09372 A56 2.07890 0.00007 0.00000 0.00014 0.00014 2.07904 A57 2.10996 0.00003 0.00000 0.00046 0.00046 2.11042 A58 1.81352 0.00277 0.00000 0.06054 0.06074 1.87426 A59 1.95519 0.00240 0.00000 0.04362 0.04358 1.99877 A60 1.82186 -0.00194 0.00000 0.00610 0.00610 1.82795 A61 3.15913 -0.00137 0.00000 -0.02573 -0.02570 3.13342 A62 3.12272 0.00028 0.00000 0.00942 0.00949 3.13221 D1 -3.14047 -0.00002 0.00000 -0.00030 -0.00030 -3.14076 D2 -1.06739 -0.00003 0.00000 -0.00039 -0.00039 -1.06778 D3 1.06942 -0.00001 0.00000 -0.00026 -0.00026 1.06916 D4 0.00259 -0.00005 0.00000 -0.00090 -0.00090 0.00169 D5 -3.13807 -0.00003 0.00000 -0.00104 -0.00104 -3.13911 D6 -3.13809 0.00000 0.00000 -0.00014 -0.00014 -3.13824 D7 0.00343 -0.00003 0.00000 -0.00070 -0.00070 0.00273 D8 0.00253 -0.00003 0.00000 0.00000 0.00000 0.00253 D9 -3.13913 -0.00006 0.00000 -0.00056 -0.00055 -3.13969 D10 3.14092 -0.00004 0.00000 -0.00025 -0.00025 3.14068 D11 0.00107 0.00002 0.00000 0.00035 0.00035 0.00142 D12 0.00022 -0.00001 0.00000 -0.00038 -0.00038 -0.00016 D13 -3.13964 0.00004 0.00000 0.00022 0.00022 -3.13942 D14 -0.00452 -0.00004 0.00000 0.00052 0.00052 -0.00400 D15 -3.13658 -0.00000 0.00000 -0.00024 -0.00024 -3.13682 D16 3.13714 -0.00001 0.00000 0.00107 0.00107 3.13821 D17 0.00508 0.00002 0.00000 0.00031 0.00031 0.00539 D18 -3.12342 0.00068 0.00000 0.01638 0.01638 -3.10705 D19 0.00359 0.00014 0.00000 -0.00064 -0.00064 0.00295 D20 0.00842 0.00064 0.00000 0.01715 0.01715 0.02557 D21 3.13543 0.00010 0.00000 0.00013 0.00013 3.13556 D22 -0.56146 -0.00388 0.00000 -0.09669 -0.09548 -0.65694 D23 -2.88849 0.00365 0.00000 0.05994 0.05897 -2.82953 D24 1.51854 -0.00172 0.00000 -0.02447 -0.02470 1.49384 D25 2.59497 -0.00333 0.00000 -0.07938 -0.07818 2.51680 D26 0.26794 0.00420 0.00000 0.07725 0.07626 0.34421 D27 -1.60821 -0.00118 0.00000 -0.00717 -0.00740 -1.61561 D28 -0.00076 -0.00018 0.00000 0.00025 0.00025 -0.00050 D29 3.14134 -0.00014 0.00000 -0.00087 -0.00087 3.14047 D30 3.12678 -0.00070 0.00000 -0.01615 -0.01616 3.11063 D31 -0.01431 -0.00066 0.00000 -0.01727 -0.01728 -0.03158 D32 -2.96405 0.00042 0.00000 -0.00133 -0.00199 -2.96605 D33 0.55650 0.00674 0.00000 0.15268 0.15080 0.70730 D34 -1.15031 0.00354 0.00000 0.07488 0.07351 -1.07680 D35 -0.65053 -0.00695 0.00000 -0.15604 -0.15420 -0.80473 D36 2.87003 -0.00064 0.00000 -0.00203 -0.00141 2.86862 D37 1.16322 -0.00383 0.00000 -0.07983 -0.07870 1.08452 D38 1.26433 -0.00307 0.00000 -0.08957 -0.08882 1.17552 D39 -1.49830 0.00325 0.00000 0.06444 0.06397 -1.43432 D40 3.07808 0.00005 0.00000 -0.01337 -0.01332 3.06476 D41 0.09815 0.00102 0.00000 0.02135 0.02089 0.11905 D42 2.30507 0.00026 0.00000 0.02818 0.02888 2.33395 D43 0.16513 0.00375 0.00000 0.09382 0.09345 0.25858 D44 -3.00097 0.00320 0.00000 0.07816 0.07779 -2.92318 D45 2.93423 -0.00254 0.00000 -0.05922 -0.05902 2.87522 D46 -0.23187 -0.00309 0.00000 -0.07487 -0.07467 -0.30654 D47 -1.65761 0.00009 0.00000 0.00195 0.00212 -1.65549 D48 1.45947 -0.00046 0.00000 -0.01370 -0.01353 1.44594 D49 0.71439 -0.00008 0.00000 0.00058 0.00021 0.71460 D50 2.89052 0.00006 0.00000 0.00026 0.00081 2.89134 D51 -1.35799 0.00015 0.00000 0.00284 0.00266 -1.35533 D52 3.10519 -0.00058 0.00000 -0.01517 -0.01516 3.09003 D53 -0.04695 -0.00052 0.00000 -0.01526 -0.01525 -0.06221 D54 -0.01264 -0.00005 0.00000 -0.00002 -0.00002 -0.01266 D55 3.11839 0.00001 0.00000 -0.00011 -0.00011 3.11828 D56 -3.10814 0.00056 0.00000 0.01448 0.01449 -3.09365 D57 0.03140 0.00054 0.00000 0.01494 0.01494 0.04635 D58 0.01071 0.00005 0.00000 -0.00004 -0.00004 0.01067 D59 -3.13293 0.00002 0.00000 0.00041 0.00041 -3.13252 D60 0.00705 0.00003 0.00000 0.00003 0.00003 0.00708 D61 3.13802 -0.00001 0.00000 -0.00075 -0.00075 3.13727 D62 -3.12413 -0.00003 0.00000 0.00012 0.00012 -3.12401 D63 0.00684 -0.00007 0.00000 -0.00067 -0.00066 0.00617 D64 0.00112 -0.00001 0.00000 0.00003 0.00003 0.00114 D65 3.13526 -0.00005 0.00000 -0.00070 -0.00070 3.13456 D66 -3.12998 0.00003 0.00000 0.00080 0.00080 -3.12918 D67 0.00416 -0.00001 0.00000 0.00007 0.00007 0.00423 D68 -0.00303 0.00001 0.00000 -0.00009 -0.00009 -0.00312 D69 3.13515 -0.00004 0.00000 -0.00098 -0.00098 3.13417 D70 -3.13717 0.00005 0.00000 0.00064 0.00064 -3.13653 D71 0.00101 -0.00000 0.00000 -0.00025 -0.00025 0.00076 D72 -3.14137 0.00005 0.00000 0.00142 0.00142 -3.13995 D73 0.00167 0.00004 0.00000 0.00144 0.00144 0.00311 D74 -0.00724 0.00001 0.00000 0.00069 0.00069 -0.00656 D75 3.13580 0.00001 0.00000 0.00070 0.00070 3.13650 D76 -0.00317 -0.00003 0.00000 0.00010 0.00010 -0.00308 D77 3.14048 -0.00001 0.00000 -0.00036 -0.00036 3.14012 D78 -3.14131 0.00002 0.00000 0.00100 0.00100 -3.14032 D79 0.00234 0.00004 0.00000 0.00054 0.00054 0.00288 D80 -1.40215 -0.00167 0.00000 -0.05042 -0.05012 -1.45227 D81 -0.00111 0.00012 0.00000 0.00025 0.00025 -0.00086 D82 3.13871 0.00006 0.00000 -0.00036 -0.00036 3.13835 D83 3.13998 0.00008 0.00000 0.00137 0.00136 3.14135 D84 -0.00338 0.00002 0.00000 0.00076 0.00076 -0.00263 Item Value Threshold Converged? Maximum Force 0.022559 0.000450 NO RMS Force 0.002534 0.000300 NO Maximum Displacement 0.185929 0.001800 NO RMS Displacement 0.037027 0.001200 NO Predicted change in Energy=-1.051415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.967316 -1.007638 -0.558091 2 8 0 -6.295609 -0.119638 0.340953 3 6 0 -4.949062 0.055606 0.188746 4 6 0 -4.171546 -0.575210 -0.793715 5 6 0 -2.795242 -0.324428 -0.855162 6 6 0 -2.165785 0.549793 0.040921 7 6 0 -0.690346 0.874090 -0.027529 8 6 0 0.207331 -0.266701 -0.399549 9 6 0 1.636101 -0.153405 -0.293054 10 6 0 2.298605 0.882402 0.435929 11 6 0 3.673871 0.920052 0.562611 12 6 0 4.465972 -0.077571 -0.043828 13 6 0 3.849247 -1.113231 -0.781375 14 6 0 2.475717 -1.141810 -0.899012 15 1 0 2.009110 -1.944246 -1.471353 16 1 0 4.464680 -1.875661 -1.252544 17 7 0 5.880252 -0.035090 0.078541 18 8 0 6.567369 -0.926211 -0.466674 19 8 0 6.410416 0.891193 0.730069 20 1 0 4.156818 1.719861 1.118530 21 1 0 1.715135 1.674486 0.900511 22 1 0 -0.150293 -0.935565 -1.184801 23 1 0 -0.375964 1.303783 0.935072 24 6 0 -2.966046 1.172028 1.017079 25 6 0 -4.335537 0.934059 1.096979 26 1 0 -4.944629 1.419392 1.859130 27 1 0 -2.505973 1.857412 1.730362 28 1 0 -2.218670 -0.825096 -1.631429 29 1 0 -4.617394 -1.258752 -1.511824 30 1 0 -8.018691 -0.993939 -0.257327 31 1 0 -6.876809 -0.660576 -1.597424 32 1 0 -6.572347 -2.030073 -0.471894 33 8 0 -0.497633 1.995286 -0.998750 34 1 0 -1.374744 2.305634 -1.259185 35 1 0 -0.005551 -1.100404 0.577895 36 8 0 -0.241742 -1.996206 1.606593 37 1 0 -1.195177 -1.952486 1.756428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431089 0.000000 3 C 2.400334 1.366406 0.000000 4 C 2.838810 2.450849 1.402744 0.000000 5 C 4.238070 3.704754 2.423451 1.400314 0.000000 6 C 5.083219 4.194473 2.830672 2.446492 1.401229 7 C 6.574402 5.704582 4.342045 3.847891 2.559689 8 C 7.214546 6.546617 5.199842 4.407392 3.037491 9 C 8.649783 7.957081 6.606072 5.844428 4.470124 10 C 9.508819 8.652955 7.298861 6.745333 5.391719 11 C 10.872296 10.025997 8.674216 8.100987 6.738563 12 C 11.482577 10.768540 9.418848 8.684279 7.310570 13 C 10.819382 10.254996 8.928468 8.038827 6.691553 14 C 9.450138 8.917315 7.598972 6.672198 5.334139 15 H 9.071246 8.693791 7.427751 6.366628 5.107376 16 H 11.485916 11.018470 9.717286 8.745633 7.434427 17 N 12.900045 12.178983 10.830255 10.104020 8.730390 18 O 13.535238 12.913521 11.576775 10.749625 9.389970 19 O 13.573085 12.752108 11.403025 10.791208 9.419916 20 H 11.575693 10.641504 9.303295 8.847919 7.510373 21 H 9.203601 8.228245 6.894846 6.525684 5.236558 22 H 6.846149 6.384244 5.088932 4.056264 2.734575 23 H 7.142698 6.117296 4.798768 4.574468 3.421829 24 C 4.821024 3.634768 2.421753 2.790170 2.402882 25 C 3.665475 2.350263 1.404628 2.424770 2.786961 26 H 3.978027 2.549240 2.156412 3.407885 3.876617 27 H 5.774870 4.494500 3.404669 3.881076 3.395444 28 H 4.871860 4.583601 3.397604 2.139610 1.088895 29 H 2.548489 2.747138 2.174736 1.087056 2.150443 30 H 1.093634 2.022709 3.274622 3.906862 5.300007 31 H 1.099480 2.094686 2.723881 2.823417 4.162107 32 H 1.099456 2.094533 2.724254 2.825605 4.162048 33 O 7.146226 6.315397 4.998773 4.488555 3.268134 34 H 6.538056 5.714656 4.464849 4.042032 3.016335 35 H 7.054448 6.370469 5.091767 4.417313 3.230814 36 O 7.134176 6.463178 5.327202 4.819136 3.921153 37 H 6.290257 5.601546 4.536708 4.154383 3.468599 6 7 8 9 10 6 C 0.000000 7 C 1.512209 0.000000 8 C 2.548009 1.498541 0.000000 9 C 3.880768 2.557069 1.437206 0.000000 10 C 4.494156 3.024680 2.528219 1.429414 0.000000 11 C 5.874592 4.404176 3.788276 2.457026 1.381601 12 C 6.661904 5.243428 4.277656 2.841837 2.418510 13 C 6.294634 5.012547 3.758451 2.461247 2.805150 14 C 5.028770 3.853218 2.482107 1.431463 2.431228 15 H 5.092832 4.161094 2.685019 2.175922 3.422203 16 H 7.177670 5.969597 4.630484 3.447847 3.892265 17 N 8.067355 6.634050 5.697741 4.262030 3.714527 18 O 8.871539 7.490551 6.394493 4.994474 4.723146 19 O 8.610615 7.141082 6.410540 4.993200 4.122327 20 H 6.519632 5.052106 4.674339 3.443212 2.149473 21 H 4.131025 2.699672 2.780618 2.184497 1.087966 22 H 2.787631 2.214901 1.091739 2.144339 3.453820 23 H 2.138099 1.100033 2.141930 2.771298 2.753185 24 C 1.407295 2.521663 3.761262 4.965176 5.304542 25 C 2.443511 3.815172 4.931436 6.226976 6.667196 26 H 3.432792 4.685698 5.872583 7.100112 7.401237 27 H 2.163287 2.711754 4.050975 5.029351 5.070520 28 H 2.165611 2.792043 2.777554 4.135417 5.253122 29 H 3.419392 4.708913 5.049682 6.466328 7.497288 30 H 6.060410 7.566174 8.259330 9.691377 10.509418 31 H 5.132535 6.564457 7.195489 8.627180 9.523840 32 H 5.131908 6.574920 7.005622 8.422143 9.380856 33 O 2.439897 1.495823 2.443890 3.109293 3.334031 34 H 2.323575 2.008655 3.139879 4.005680 4.288647 35 H 2.770938 2.175801 1.302219 2.085756 3.043158 36 O 3.554627 3.333197 2.686533 3.245129 4.013751 37 H 3.185348 3.380369 3.075246 3.931056 4.689011 11 12 13 14 15 11 C 0.000000 12 C 1.410830 0.000000 13 C 2.443623 1.413124 0.000000 14 C 2.796996 2.413516 1.378854 0.000000 15 H 3.887498 3.399776 2.133720 1.090505 0.000000 16 H 3.425810 2.166592 1.087225 2.149301 2.466254 17 N 2.452496 1.420200 2.454960 3.710970 4.586153 18 O 3.583356 2.305397 2.742663 4.120074 4.777395 19 O 2.741815 2.306140 3.586330 4.718989 5.679566 20 H 1.087188 2.162733 3.425003 3.884036 4.974517 21 H 2.126028 3.395377 3.892883 3.427578 4.336748 22 H 4.595758 4.831964 4.023759 2.649555 2.400535 23 H 4.084990 5.129398 5.161448 4.180535 4.693522 24 C 6.660220 7.610645 7.409795 6.215950 6.376177 25 C 8.027226 8.932603 8.643511 7.395025 7.425329 26 H 8.729768 9.717076 9.524636 8.320375 8.411935 27 H 6.358676 7.449827 7.451333 6.381707 6.714876 28 H 6.525441 6.911129 6.133940 4.761723 4.376327 29 H 8.820178 9.276732 8.499338 7.120495 6.661989 30 H 11.876517 12.520069 11.880101 10.515048 10.145626 31 H 10.884897 11.463518 10.766573 9.390905 8.979045 32 H 10.712536 11.217843 10.466422 9.101588 8.639889 33 O 4.582076 5.463148 5.348410 4.323440 4.693296 34 H 5.543220 6.424229 6.261551 5.180796 5.436631 35 H 4.197692 4.628958 4.087450 2.887847 2.995053 36 O 4.992643 5.344869 4.818529 3.793762 3.813500 37 H 5.777915 6.229353 5.708853 4.602610 4.548196 16 17 18 19 20 16 H 0.000000 17 N 2.676441 0.000000 18 O 2.437282 1.250394 0.000000 19 O 3.920729 1.250424 2.181693 0.000000 20 H 4.317933 2.670515 3.914757 2.432343 0.000000 21 H 4.979878 4.576733 5.672476 4.763219 2.451817 22 H 4.710239 6.226907 6.755944 7.074367 5.559480 23 H 6.190829 6.454957 7.426145 6.802000 4.555534 24 C 8.345974 8.977470 9.873708 9.385056 7.144620 25 C 9.531978 10.312071 11.170450 10.752300 8.528660 26 H 10.443897 11.066348 11.976531 11.423257 9.136471 27 H 8.451246 8.754362 9.741717 9.024198 6.692237 28 H 6.776017 8.315085 8.863484 9.109524 7.394993 29 H 9.106694 10.687712 11.238409 11.456917 9.632118 30 H 12.553981 13.936026 14.587719 14.585191 12.549929 31 H 11.411606 12.881875 13.494260 13.578495 11.609642 32 H 11.065678 12.623398 13.186003 13.361536 11.476342 33 O 6.298666 6.779410 7.663713 7.206176 5.120805 34 H 7.182071 7.739733 8.611042 8.158829 6.049366 35 H 4.892290 6.002244 6.657683 6.719691 5.056827 36 O 5.508140 6.607551 7.197729 7.304558 5.778813 37 H 6.410444 7.520200 8.139566 8.184434 6.522031 21 22 23 24 25 21 H 0.000000 22 H 3.826318 0.000000 23 H 2.123985 3.091839 0.000000 24 C 4.709512 4.149540 2.594727 0.000000 25 C 6.098972 5.120379 3.980091 1.392307 0.000000 26 H 6.733237 6.147926 4.662612 2.164493 1.089686 27 H 4.305795 4.674198 2.340071 1.090958 2.145008 28 H 5.304098 2.118929 3.809805 3.400246 3.875559 29 H 7.384049 4.490700 5.526628 3.876983 3.419607 30 H 10.159156 7.923087 8.069239 5.643115 4.372293 31 H 9.247361 6.744767 7.247981 5.048577 4.032459 32 H 9.180938 6.553546 7.175606 5.047366 4.031223 33 O 2.933675 2.957220 2.057340 3.291562 4.499754 34 H 3.822301 3.465571 2.610753 2.999780 4.024800 35 H 3.280984 1.776293 2.458636 3.757839 4.812199 36 O 4.219229 2.987507 3.370294 4.219842 5.060170 37 H 4.728365 3.282794 3.456736 3.666770 4.316119 26 27 28 29 30 26 H 0.000000 27 H 2.481025 0.000000 28 H 4.965137 4.310456 0.000000 29 H 4.317739 4.967932 2.440541 0.000000 30 H 4.444481 6.516991 5.962962 3.634929 0.000000 31 H 4.472957 6.043064 4.661168 2.338824 1.791895 32 H 4.470117 6.041347 4.663796 2.344831 1.792072 33 O 5.317415 3.391237 3.364047 5.274888 8.127207 34 H 4.822177 3.227689 3.263778 4.825293 7.485515 35 H 5.690819 4.040911 3.139235 5.065678 8.057254 36 O 5.817837 4.471290 3.970456 5.423532 8.059756 37 H 5.043659 4.029168 3.714312 4.782709 7.178744 31 32 33 34 35 31 H 0.000000 32 H 1.798621 0.000000 33 O 6.935842 7.306384 0.000000 34 H 6.259834 6.814196 0.966161 0.000000 35 H 7.220778 6.714845 3.508739 4.104953 0.000000 36 O 7.488240 6.663169 4.773395 5.291711 1.384365 37 H 6.722968 5.821117 4.864409 5.220896 1.878881 36 37 36 O 0.000000 37 H 0.966126 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.966565 -1.102728 -0.288123 2 8 0 -6.293513 -0.010436 0.345844 3 6 0 -4.946392 0.115561 0.154911 4 6 0 -4.169509 -0.753768 -0.625095 5 6 0 -2.792530 -0.531029 -0.748367 6 6 0 -2.161760 0.547281 -0.113687 7 6 0 -0.685457 0.838872 -0.262954 8 6 0 0.209742 -0.361568 -0.319414 9 6 0 1.638687 -0.227247 -0.244339 10 6 0 2.303064 0.962767 0.186583 11 6 0 3.678298 1.029563 0.301002 12 6 0 4.468500 -0.094402 -0.019508 13 6 0 3.849910 -1.286632 -0.458658 14 6 0 2.476427 -1.342296 -0.566743 15 1 0 2.008376 -2.266300 -0.907836 16 1 0 4.463900 -2.147671 -0.711018 17 7 0 5.882764 -0.024167 0.089538 18 8 0 6.568187 -1.029028 -0.200180 19 8 0 6.414602 1.040051 0.474437 20 1 0 4.162697 1.946666 0.626973 21 1 0 1.721117 1.850604 0.424817 22 1 0 -0.148792 -1.213138 -0.900941 23 1 0 -0.370926 1.506628 0.552672 24 6 0 -2.961403 1.406720 0.662468 25 6 0 -4.331555 1.201193 0.800169 26 1 0 -4.940166 1.871709 1.406317 27 1 0 -2.500311 2.255019 1.170379 28 1 0 -2.216463 -1.219992 -1.364136 29 1 0 -4.616368 -1.601594 -1.138125 30 1 0 -8.018188 -1.007915 -0.003279 31 1 0 -6.874210 -1.042362 -1.382053 32 1 0 -6.574213 -2.067039 0.065385 33 8 0 -0.489044 1.663693 -1.495260 34 1 0 -1.365136 1.896211 -1.829722 35 1 0 -0.006133 -0.907397 0.843016 36 8 0 -0.245519 -1.499554 2.071231 37 1 0 -1.198985 -1.415812 2.202727 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0658717 0.0968680 0.0943291 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5786210206 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.19D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 7.78D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999972 0.007365 0.000878 0.000815 Ang= 0.86 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25474188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1362. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2580 672. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1362. Iteration 1 A^-1*A deviation from orthogonality is 6.37D-13 for 1956 1954. Error on total polarization charges = 0.02739 SCF Done: E(RB3LYP) = -1012.24225347 A.U. after 14 cycles NFock= 14 Conv=0.63D-08 -V/T= 2.0062 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 0.000047983 0.000097234 0.000067956 2 8 -0.000341079 -0.000083951 -0.000002164 3 6 0.000296826 0.000014195 -0.000031334 4 6 -0.000133296 0.000040944 -0.000127869 5 6 -0.000341931 0.001259398 -0.000584010 6 6 -0.000403211 -0.002574081 0.003581718 7 6 0.001249490 0.014386570 -0.012101941 8 6 -0.004492442 -0.013570735 0.017364664 9 6 0.007880401 0.004730773 -0.008211303 10 6 -0.001526523 -0.001619783 -0.000319222 11 6 0.001413781 -0.000502002 0.000064901 12 6 -0.002906684 -0.000198713 -0.000250564 13 6 0.001541765 0.000221896 0.000781460 14 6 -0.001779175 0.000938776 0.001163557 15 1 0.000019927 0.000196651 -0.000243358 16 1 0.000033901 0.000048407 -0.000041851 17 7 0.003742752 0.000116094 0.000283958 18 8 -0.001211084 0.001131051 0.000633296 19 8 -0.001022771 -0.001192867 -0.000840693 20 1 0.000018837 0.000014340 -0.000035816 21 1 0.000074156 0.000084281 -0.000155254 22 1 0.001923113 0.004988128 -0.006701363 23 1 -0.001959909 -0.003290784 0.000621751 24 6 -0.000041127 -0.000172380 -0.000188510 25 6 -0.000128440 0.000132788 -0.000085952 26 1 -0.000036176 0.000004948 0.000013857 27 1 0.000084892 -0.000236651 0.000172460 28 1 0.000024452 -0.000242613 0.000113255 29 1 -0.000033941 -0.000076139 0.000039842 30 1 -0.000013007 -0.000012094 0.000001233 31 1 -0.000007532 -0.000014262 -0.000013976 32 1 0.000008361 -0.000012137 -0.000014380 33 8 -0.001619101 -0.003487386 0.000846434 34 1 0.000862675 0.000709917 0.000707759 35 1 -0.002842130 -0.006431359 0.009002002 36 8 0.001935996 0.004306488 -0.005138256 37 1 -0.000319752 0.000295060 -0.000372288 ------------------------------------------------------------------- Cartesian Forces: Max 0.017364664 RMS 0.003506940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007347805 RMS 0.001234521 Search for a saddle point. Step number 7 out of a maximum of 195 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 --- -0.06007 -0.00002 0.00051 0.00285 0.00360 Eigenvalues --- 0.00436 0.00440 0.00692 0.00801 0.01135 Eigenvalues --- 0.01350 0.01437 0.01536 0.01621 0.01703 Eigenvalues --- 0.01747 0.01797 0.01838 0.01971 0.01983 Eigenvalues --- 0.02042 0.02080 0.02111 0.02166 0.02308 Eigenvalues --- 0.02367 0.02390 0.02440 0.02607 0.02732 Eigenvalues --- 0.02791 0.02808 0.02852 0.03219 0.03756 Eigenvalues --- 0.04108 0.05696 0.06209 0.07904 0.08236 Eigenvalues --- 0.08309 0.08406 0.09329 0.10783 0.10795 Eigenvalues --- 0.11057 0.11345 0.11382 0.11643 0.11765 Eigenvalues --- 0.12389 0.12461 0.12560 0.13796 0.14807 Eigenvalues --- 0.17439 0.17621 0.17874 0.18082 0.18437 Eigenvalues --- 0.18847 0.19424 0.19696 0.21299 0.21740 Eigenvalues --- 0.21851 0.22573 0.25392 0.27920 0.29228 Eigenvalues --- 0.31914 0.32570 0.32972 0.33154 0.33881 Eigenvalues --- 0.33985 0.34226 0.34546 0.35454 0.35662 Eigenvalues --- 0.35729 0.35848 0.36105 0.36463 0.36479 Eigenvalues --- 0.36708 0.36766 0.37424 0.39335 0.40184 Eigenvalues --- 0.41099 0.41951 0.44197 0.44802 0.44867 Eigenvalues --- 0.45892 0.46410 0.49024 0.49873 0.50022 Eigenvalues --- 0.51581 0.52293 0.52323 0.52572 0.67997 Eigenvectors required to have negative eigenvalues: R38 R19 R16 D35 R14 1 0.85872 -0.47336 -0.09085 -0.05133 0.04486 D39 A24 D46 D45 R17 1 0.04390 -0.04377 -0.04130 -0.03922 0.03836 RFO step: Lambda0=6.002232763D-04 Lambda=-9.14462157D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.944 Iteration 1 RMS(Cart)= 0.09114599 RMS(Int)= 0.00628382 Iteration 2 RMS(Cart)= 0.01151620 RMS(Int)= 0.00279775 Iteration 3 RMS(Cart)= 0.00022093 RMS(Int)= 0.00279679 Iteration 4 RMS(Cart)= 0.00000279 RMS(Int)= 0.00279678 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00279678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70437 -0.00008 0.00000 -0.00095 -0.00095 2.70342 R2 2.06667 0.00001 0.00000 0.00015 0.00015 2.06682 R3 2.07772 0.00001 0.00000 0.00025 0.00025 2.07797 R4 2.07767 0.00001 0.00000 0.00019 0.00019 2.07786 R5 2.58213 0.00031 0.00000 0.00268 0.00268 2.58482 R6 2.65080 -0.00006 0.00000 0.00001 -0.00000 2.65080 R7 2.65436 -0.00005 0.00000 -0.00121 -0.00123 2.65313 R8 2.64621 0.00017 0.00000 0.00077 0.00077 2.64698 R9 2.05424 0.00004 0.00000 0.00021 0.00021 2.05445 R10 2.64794 0.00002 0.00000 -0.00081 -0.00080 2.64714 R11 2.05771 0.00004 0.00000 0.00064 0.00064 2.05835 R12 2.85766 0.00152 0.00000 0.01781 0.01781 2.87547 R13 2.65940 -0.00006 0.00000 -0.00227 -0.00225 2.65715 R14 2.83183 0.00467 0.00000 0.03479 0.03479 2.86662 R15 2.07876 -0.00114 0.00000 0.00239 0.00329 2.08205 R16 2.82670 -0.00290 0.00000 -0.11046 -0.10951 2.71719 R17 2.71593 0.00602 0.00000 0.02119 0.02119 2.73711 R18 2.06309 0.00113 0.00000 0.00523 0.00523 2.06831 R19 2.46084 0.00399 0.00000 0.08790 0.08790 2.54874 R20 2.70120 -0.00146 0.00000 -0.00701 -0.00698 2.69422 R21 2.70507 -0.00151 0.00000 -0.00734 -0.00732 2.69776 R22 2.61085 0.00078 0.00000 0.00386 0.00386 2.61471 R23 2.05596 -0.00005 0.00000 -0.00017 -0.00017 2.05578 R24 2.66608 -0.00091 0.00000 -0.00397 -0.00400 2.66208 R25 2.05449 0.00000 0.00000 -0.00010 -0.00010 2.05439 R26 2.67042 -0.00108 0.00000 -0.00480 -0.00483 2.66559 R27 2.68379 0.00151 0.00000 0.01173 0.01173 2.69552 R28 2.60566 0.00087 0.00000 0.00443 0.00443 2.61009 R29 2.05456 0.00000 0.00000 -0.00008 -0.00008 2.05448 R30 2.06076 -0.00003 0.00000 0.00000 0.00000 2.06076 R31 2.36290 -0.00175 0.00000 -0.00521 -0.00521 2.35770 R32 2.36296 -0.00176 0.00000 -0.00516 -0.00516 2.35780 R33 3.88781 -0.00029 0.00000 0.06353 0.06240 3.95021 R34 2.63108 0.00014 0.00000 0.00214 0.00214 2.63322 R35 2.06161 -0.00000 0.00000 0.00045 0.00045 2.06206 R36 2.05921 0.00003 0.00000 0.00018 0.00018 2.05939 R37 1.82578 -0.00075 0.00000 -0.00246 -0.00246 1.82332 R38 2.61607 -0.00735 0.00000 0.04769 0.04769 2.66376 R39 1.82571 0.00027 0.00000 0.00131 0.00131 1.82703 A1 1.84490 0.00001 0.00000 0.00039 0.00039 1.84530 A2 1.93837 0.00002 0.00000 0.00053 0.00053 1.93889 A3 1.93817 0.00001 0.00000 0.00046 0.00046 1.93864 A4 1.91256 -0.00001 0.00000 -0.00031 -0.00031 1.91225 A5 1.91288 -0.00000 0.00000 -0.00040 -0.00040 1.91248 A6 1.91568 -0.00002 0.00000 -0.00065 -0.00065 1.91503 A7 2.06252 -0.00002 0.00000 -0.00075 -0.00075 2.06177 A8 2.17313 0.00003 0.00000 -0.00016 -0.00015 2.17298 A9 2.02486 0.00003 0.00000 0.00023 0.00024 2.02510 A10 2.08519 -0.00006 0.00000 -0.00007 -0.00009 2.08510 A11 2.08860 -0.00002 0.00000 -0.00077 -0.00077 2.08783 A12 2.11544 -0.00002 0.00000 -0.00008 -0.00009 2.11535 A13 2.07914 0.00005 0.00000 0.00086 0.00086 2.08000 A14 2.12373 0.00018 0.00000 0.00137 0.00140 2.12513 A15 2.05936 -0.00014 0.00000 0.00066 0.00063 2.06000 A16 2.10006 -0.00003 0.00000 -0.00198 -0.00200 2.09805 A17 2.14497 0.00022 0.00000 -0.00217 -0.00232 2.14265 A18 2.05329 -0.00027 0.00000 -0.00109 -0.00116 2.05213 A19 2.08450 0.00004 0.00000 0.00246 0.00231 2.08680 A20 2.01800 0.00020 0.00000 -0.03602 -0.03842 1.97958 A21 1.89970 -0.00135 0.00000 -0.06217 -0.06883 1.83087 A22 1.89213 0.00029 0.00000 0.03753 0.03786 1.92999 A23 1.92134 -0.00138 0.00000 -0.05940 -0.06495 1.85638 A24 1.90948 0.00042 0.00000 0.03070 0.03110 1.94058 A25 2.11427 -0.00019 0.00000 -0.05491 -0.07030 2.04396 A26 2.03614 -0.00104 0.00000 -0.05244 -0.07200 1.96415 A27 1.77533 0.00063 0.00000 0.07104 0.07477 1.85009 A28 2.01224 -0.00134 0.00000 -0.05366 -0.07612 1.93611 A29 1.72882 0.00218 0.00000 0.11390 0.11730 1.84612 A30 1.66503 0.00218 0.00000 0.13040 0.13476 1.79979 A31 2.15997 0.00001 0.00000 -0.00063 -0.00089 2.15908 A32 2.09128 -0.00014 0.00000 -0.00274 -0.00300 2.08828 A33 2.03128 0.00011 0.00000 0.00208 0.00196 2.03324 A34 2.12688 0.00006 0.00000 -0.00002 0.00004 2.12692 A35 2.09068 0.00001 0.00000 0.00127 0.00123 2.09191 A36 2.06558 -0.00008 0.00000 -0.00124 -0.00127 2.06431 A37 2.09461 -0.00022 0.00000 -0.00306 -0.00306 2.09155 A38 2.10495 0.00013 0.00000 0.00144 0.00143 2.10638 A39 2.08357 0.00009 0.00000 0.00164 0.00164 2.08521 A40 2.09157 0.00018 0.00000 0.00411 0.00408 2.09566 A41 2.09545 -0.00006 0.00000 -0.00184 -0.00183 2.09362 A42 2.09613 -0.00012 0.00000 -0.00226 -0.00225 2.09388 A43 2.08801 -0.00030 0.00000 -0.00376 -0.00376 2.08425 A44 2.08643 0.00012 0.00000 0.00197 0.00197 2.08840 A45 2.10873 0.00019 0.00000 0.00179 0.00179 2.11052 A46 2.13395 0.00016 0.00000 0.00070 0.00076 2.13471 A47 2.07064 -0.00009 0.00000 0.00061 0.00058 2.07122 A48 2.07860 -0.00007 0.00000 -0.00131 -0.00135 2.07725 A49 2.08098 -0.00024 0.00000 -0.00215 -0.00215 2.07883 A50 2.08205 -0.00024 0.00000 -0.00203 -0.00203 2.08002 A51 2.12015 0.00048 0.00000 0.00418 0.00418 2.12433 A52 2.12183 0.00018 0.00000 0.00086 0.00089 2.12272 A53 2.08458 -0.00013 0.00000 0.00003 0.00001 2.08459 A54 2.07677 -0.00005 0.00000 -0.00089 -0.00091 2.07586 A55 2.09372 -0.00001 0.00000 -0.00028 -0.00027 2.09345 A56 2.07904 -0.00002 0.00000 0.00016 0.00016 2.07920 A57 2.11042 0.00003 0.00000 0.00011 0.00011 2.11053 A58 1.87426 0.00046 0.00000 0.01226 0.01180 1.88607 A59 1.99877 -0.00003 0.00000 -0.04292 -0.04197 1.95680 A60 1.82795 -0.00091 0.00000 -0.01577 -0.01577 1.81219 A61 3.13342 0.00005 0.00000 0.00189 0.00218 3.13560 A62 3.13221 -0.00022 0.00000 0.01189 0.01175 3.14396 D1 -3.14076 -0.00001 0.00000 -0.00027 -0.00027 -3.14103 D2 -1.06778 -0.00001 0.00000 -0.00013 -0.00013 -1.06791 D3 1.06916 -0.00002 0.00000 -0.00027 -0.00027 1.06889 D4 0.00169 -0.00004 0.00000 -0.00232 -0.00232 -0.00063 D5 -3.13911 -0.00004 0.00000 -0.00254 -0.00254 3.14154 D6 -3.13824 -0.00003 0.00000 -0.00151 -0.00150 -3.13974 D7 0.00273 -0.00004 0.00000 -0.00233 -0.00233 0.00039 D8 0.00253 -0.00003 0.00000 -0.00128 -0.00128 0.00126 D9 -3.13969 -0.00003 0.00000 -0.00211 -0.00211 3.14139 D10 3.14068 -0.00000 0.00000 0.00054 0.00055 3.14122 D11 0.00142 0.00001 0.00000 0.00047 0.00046 0.00188 D12 -0.00016 -0.00000 0.00000 0.00034 0.00034 0.00018 D13 -3.13942 0.00001 0.00000 0.00026 0.00026 -3.13916 D14 -0.00400 0.00005 0.00000 0.00397 0.00396 -0.00004 D15 -3.13682 -0.00001 0.00000 -0.00206 -0.00208 -3.13890 D16 3.13821 0.00006 0.00000 0.00477 0.00477 -3.14020 D17 0.00539 0.00000 0.00000 -0.00126 -0.00127 0.00412 D18 -3.10705 0.00038 0.00000 0.02406 0.02402 -3.08303 D19 0.00295 -0.00005 0.00000 -0.00549 -0.00548 -0.00253 D20 0.02557 0.00044 0.00000 0.03024 0.03020 0.05577 D21 3.13556 0.00001 0.00000 0.00070 0.00071 3.13627 D22 -0.65694 -0.00194 0.00000 -0.13357 -0.13209 -0.78903 D23 -2.82953 0.00085 0.00000 0.02326 0.02192 -2.80761 D24 1.49384 -0.00101 0.00000 -0.08906 -0.08921 1.40463 D25 2.51680 -0.00150 0.00000 -0.10345 -0.10197 2.41483 D26 0.34421 0.00129 0.00000 0.05338 0.05204 0.39625 D27 -1.61561 -0.00057 0.00000 -0.05894 -0.05909 -1.67469 D28 -0.00050 0.00001 0.00000 0.00451 0.00451 0.00401 D29 3.14047 -0.00002 0.00000 -0.00044 -0.00043 3.14004 D30 3.11063 -0.00039 0.00000 -0.02406 -0.02409 3.08654 D31 -0.03158 -0.00043 0.00000 -0.02901 -0.02903 -0.06062 D32 -2.96605 -0.00174 0.00000 -0.09957 -0.09699 -3.06304 D33 0.70730 0.00389 0.00000 0.24352 0.23844 0.94574 D34 -1.07680 0.00133 0.00000 0.06886 0.06769 -1.00911 D35 -0.80473 -0.00453 0.00000 -0.25951 -0.25489 -1.05961 D36 2.86862 0.00110 0.00000 0.08359 0.08054 2.94916 D37 1.08452 -0.00146 0.00000 -0.09107 -0.09021 0.99431 D38 1.17552 -0.00260 0.00000 -0.14760 -0.14338 1.03214 D39 -1.43432 0.00303 0.00000 0.19550 0.19205 -1.24227 D40 3.06476 0.00047 0.00000 0.02084 0.02130 3.08607 D41 0.11905 0.00024 0.00000 0.09473 0.09569 0.21473 D42 2.33395 0.00098 0.00000 0.09616 0.09622 2.43017 D43 0.25858 0.00298 0.00000 0.20058 0.19625 0.45482 D44 -2.92318 0.00234 0.00000 0.16081 0.15653 -2.76665 D45 2.87522 -0.00249 0.00000 -0.13777 -0.13299 2.74223 D46 -0.30654 -0.00314 0.00000 -0.17754 -0.17270 -0.47924 D47 -1.65549 0.00076 0.00000 0.05477 0.05424 -1.60125 D48 1.44594 0.00011 0.00000 0.01500 0.01452 1.46046 D49 0.71460 -0.00034 0.00000 0.00150 0.00067 0.71526 D50 2.89134 0.00050 0.00000 0.00669 0.00581 2.89715 D51 -1.35533 -0.00002 0.00000 0.00294 0.00465 -1.35068 D52 3.09003 -0.00061 0.00000 -0.03448 -0.03452 3.05551 D53 -0.06221 -0.00055 0.00000 -0.03339 -0.03342 -0.09563 D54 -0.01266 0.00002 0.00000 0.00413 0.00415 -0.00852 D55 3.11828 0.00008 0.00000 0.00523 0.00525 3.12353 D56 -3.09365 0.00061 0.00000 0.03303 0.03302 -3.06063 D57 0.04635 0.00059 0.00000 0.03644 0.03644 0.08279 D58 0.01067 0.00001 0.00000 -0.00393 -0.00394 0.00673 D59 -3.13252 -0.00001 0.00000 -0.00051 -0.00052 -3.13304 D60 0.00708 -0.00002 0.00000 -0.00274 -0.00274 0.00434 D61 3.13727 -0.00001 0.00000 -0.00138 -0.00139 3.13588 D62 -3.12401 -0.00008 0.00000 -0.00383 -0.00384 -3.12785 D63 0.00617 -0.00008 0.00000 -0.00248 -0.00248 0.00369 D64 0.00114 0.00000 0.00000 0.00089 0.00089 0.00203 D65 3.13456 -0.00002 0.00000 0.00107 0.00108 3.13563 D66 -3.12918 -0.00000 0.00000 -0.00045 -0.00045 -3.12963 D67 0.00423 -0.00002 0.00000 -0.00026 -0.00026 0.00397 D68 -0.00312 0.00002 0.00000 -0.00067 -0.00066 -0.00379 D69 3.13417 -0.00003 0.00000 -0.00108 -0.00108 3.13309 D70 -3.13653 0.00004 0.00000 -0.00086 -0.00085 -3.13739 D71 0.00076 -0.00001 0.00000 -0.00127 -0.00128 -0.00051 D72 -3.13995 0.00003 0.00000 0.00227 0.00227 -3.13768 D73 0.00311 0.00003 0.00000 0.00239 0.00239 0.00550 D74 -0.00656 0.00002 0.00000 0.00249 0.00249 -0.00407 D75 3.13650 0.00002 0.00000 0.00261 0.00261 3.13911 D76 -0.00308 -0.00002 0.00000 0.00231 0.00230 -0.00077 D77 3.14012 -0.00001 0.00000 -0.00113 -0.00113 3.13899 D78 -3.14032 0.00003 0.00000 0.00273 0.00273 -3.13759 D79 0.00288 0.00004 0.00000 -0.00070 -0.00070 0.00218 D80 -1.45227 -0.00058 0.00000 -0.08196 -0.08133 -1.53360 D81 -0.00086 0.00001 0.00000 -0.00202 -0.00203 -0.00289 D82 3.13835 -0.00000 0.00000 -0.00195 -0.00195 3.13641 D83 3.14135 0.00005 0.00000 0.00290 0.00289 -3.13895 D84 -0.00263 0.00003 0.00000 0.00298 0.00297 0.00035 Item Value Threshold Converged? Maximum Force 0.007348 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.415986 0.001800 NO RMS Displacement 0.098097 0.001200 NO Predicted change in Energy=-6.505753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.979818 -0.929198 -0.615710 2 8 0 -6.299545 -0.064802 0.298961 3 6 0 -4.946469 0.081964 0.162599 4 6 0 -4.172309 -0.559071 -0.815888 5 6 0 -2.790164 -0.336212 -0.860951 6 6 0 -2.150478 0.515024 0.049247 7 6 0 -0.663978 0.831690 -0.024247 8 6 0 0.202422 -0.391757 -0.255900 9 6 0 1.637587 -0.196963 -0.239347 10 6 0 2.284985 0.855802 0.471455 11 6 0 3.663634 0.948368 0.543762 12 6 0 4.465482 -0.013386 -0.101638 13 6 0 3.864201 -1.066706 -0.821838 14 6 0 2.486703 -1.146941 -0.883211 15 1 0 2.028782 -1.962545 -1.443840 16 1 0 4.489529 -1.800712 -1.323996 17 7 0 5.887009 0.083724 -0.034849 18 8 0 6.581934 -0.774289 -0.615795 19 8 0 6.403171 1.022937 0.604049 20 1 0 4.137324 1.762399 1.086747 21 1 0 1.690434 1.619433 0.968293 22 1 0 -0.104585 -0.962284 -1.138047 23 1 0 -0.405068 1.210211 0.977547 24 6 0 -2.947718 1.148697 1.018780 25 6 0 -4.323961 0.940127 1.083029 26 1 0 -4.930329 1.433494 1.842323 27 1 0 -2.480571 1.817069 1.743874 28 1 0 -2.214530 -0.845210 -1.632958 29 1 0 -4.625019 -1.229332 -1.542341 30 1 0 -8.034143 -0.895882 -0.326747 31 1 0 -6.870365 -0.574819 -1.650885 32 1 0 -6.608233 -1.960948 -0.535458 33 8 0 -0.410949 1.842759 -1.014803 34 1 0 -1.257157 2.229275 -1.270721 35 1 0 -0.064931 -1.234896 0.762299 36 8 0 -0.352886 -2.112997 1.826723 37 1 0 -1.311472 -2.042883 1.931311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430586 0.000000 3 C 2.400566 1.367826 0.000000 4 C 2.838868 2.452004 1.402742 0.000000 5 C 4.238511 3.706051 2.423258 1.400722 0.000000 6 C 5.084336 4.196822 2.831600 2.447436 1.400808 7 C 6.583342 5.715573 4.351636 3.856073 2.566074 8 C 7.211302 6.533785 5.187546 4.413599 3.053644 9 C 8.656644 7.956463 6.602209 5.849651 4.473339 10 C 9.497617 8.635475 7.279296 6.734669 5.380831 11 C 10.869806 10.017553 8.661975 8.094629 6.728660 12 C 11.493383 10.772601 9.416142 8.684432 7.302408 13 C 10.846850 10.274324 8.939601 8.052529 6.694455 14 C 9.472802 8.931221 7.606311 6.685250 5.338829 15 H 9.105409 8.717787 7.444111 6.388864 5.119272 16 H 11.524197 11.047692 9.736144 8.765118 7.439966 17 N 12.919700 12.192030 10.835278 10.110049 8.726518 18 O 13.562636 12.933392 11.586334 10.758257 9.385532 19 O 13.579508 12.752852 11.397133 10.787018 9.408024 20 H 11.564337 10.624853 9.284030 8.835114 7.495851 21 H 9.174849 8.192949 6.860134 6.503917 5.219812 22 H 6.895126 6.422461 5.121131 4.100335 2.771477 23 H 7.095272 6.068855 4.749886 4.531984 3.385289 24 C 4.821518 3.636683 2.421978 2.789642 2.400660 25 C 3.665197 2.351080 1.403978 2.424145 2.785791 26 H 3.978020 2.549825 2.156008 3.407491 3.875546 27 H 5.775192 4.495973 3.404655 3.880773 3.393756 28 H 4.873378 4.585705 3.398112 2.140649 1.089233 29 H 2.548294 2.747828 2.174775 1.087166 2.151430 30 H 1.093714 2.022630 3.275571 3.907232 5.300747 31 H 1.099613 2.094720 2.724236 2.824354 4.162808 32 H 1.099557 2.094496 2.724377 2.824469 4.162135 33 O 7.140942 6.327742 5.005758 4.467234 3.229899 34 H 6.569158 5.757809 4.502930 4.059539 3.016578 35 H 7.057480 6.360363 5.091481 4.451738 3.296887 36 O 7.161221 6.472396 5.356134 4.897558 4.039910 37 H 6.313300 5.608764 4.566894 4.234759 3.591097 6 7 8 9 10 6 C 0.000000 7 C 1.521631 0.000000 8 C 2.539981 1.516949 0.000000 9 C 3.865184 2.530138 1.448419 0.000000 10 C 4.468526 2.990433 2.534269 1.425720 0.000000 11 C 5.851173 4.366288 3.796759 2.455587 1.383643 12 C 6.638743 5.199183 4.282597 2.837191 2.416296 13 C 6.279890 4.974381 3.766227 2.460398 2.804027 14 C 5.013487 3.818323 2.486315 1.427591 2.426271 15 H 5.082703 4.132063 2.685920 2.172813 3.417174 16 H 7.165063 5.931065 4.637378 3.447035 3.891109 17 N 8.049490 6.593558 5.708719 4.263589 3.718471 18 O 8.852097 7.445289 6.401095 4.992152 4.722613 19 O 8.586657 7.097600 6.417956 4.991018 4.123708 20 H 6.493750 5.015279 4.682578 3.441846 2.152129 21 H 4.100850 2.673749 2.785267 2.181852 1.087874 22 H 2.788868 2.184449 1.094504 2.104410 3.406755 23 H 2.095586 1.101774 2.111099 2.762862 2.760094 24 C 1.406104 2.530586 3.731111 4.941529 5.269396 25 C 2.444063 3.825349 4.904568 6.211417 6.637718 26 H 3.433116 4.695530 5.837741 7.080202 7.367074 27 H 2.162416 2.719786 4.009546 4.994869 5.025297 28 H 2.164291 2.793592 2.818434 4.147432 5.250490 29 H 3.420422 4.716171 5.065635 6.479492 7.493419 30 H 6.062140 7.575971 8.252282 9.697344 10.497139 31 H 5.133765 6.568368 7.211367 8.632524 9.506390 32 H 5.132631 6.587437 6.994679 8.437587 9.382819 33 O 2.433319 1.437875 2.438282 2.993042 3.232817 34 H 2.340725 1.964383 3.167024 3.915342 4.179518 35 H 2.814280 2.290915 1.348737 2.231405 3.158753 36 O 3.646539 3.491998 2.758324 3.449900 4.196294 37 H 3.284659 3.536471 3.130812 4.100747 4.844385 11 12 13 14 15 11 C 0.000000 12 C 1.408714 0.000000 13 C 2.442461 1.410570 0.000000 14 C 2.794949 2.410678 1.381198 0.000000 15 H 3.885450 3.396797 2.134989 1.090507 0.000000 16 H 3.424627 2.165473 1.087182 2.152446 2.468974 17 N 2.454751 1.426405 2.456541 3.714343 4.588943 18 O 3.581703 2.307097 2.741173 4.120837 4.777950 19 O 2.741215 2.307943 3.584149 4.717948 5.678225 20 H 1.087134 2.161795 3.423612 3.881951 4.972426 21 H 2.126986 3.392895 3.891680 3.422709 4.331677 22 H 4.547367 4.781219 3.982732 2.610328 2.375980 23 H 4.100129 5.136544 5.162247 4.169044 4.674732 24 C 6.631421 7.586916 7.395818 6.198423 6.364736 25 C 8.005782 8.920029 8.643026 7.389661 7.427510 26 H 8.705045 9.703284 9.523262 8.312614 8.411966 27 H 6.320297 7.416477 7.426653 6.353011 6.691881 28 H 6.519805 6.903581 6.136608 4.770195 4.392027 29 H 8.820202 9.283930 8.521293 7.142676 6.694801 30 H 11.874217 12.532760 11.909865 10.538542 10.180772 31 H 10.867461 11.454990 10.777764 9.405922 9.009077 32 H 10.730335 11.252038 10.514445 9.137910 8.684652 33 O 4.453233 5.297049 5.174856 4.165575 4.540561 34 H 5.398819 6.256587 6.106823 5.056232 5.329044 35 H 4.326268 4.771070 4.239795 3.037478 3.127324 36 O 5.210602 5.598536 5.088558 4.042310 4.048649 37 H 5.968631 6.451739 5.943092 4.811484 4.749252 16 17 18 19 20 16 H 0.000000 17 N 2.676929 0.000000 18 O 2.435826 1.247639 0.000000 19 O 3.918211 1.247692 2.179449 0.000000 20 H 4.316421 2.671577 3.912742 2.431844 0.000000 21 H 4.978646 4.579950 5.671508 4.764280 2.453923 22 H 4.673695 6.181455 6.709517 7.023310 5.510662 23 H 6.190302 6.471797 7.436072 6.821047 4.577134 24 C 8.336681 8.960843 9.858193 9.360926 7.111896 25 C 9.538531 10.307618 11.169770 10.738139 8.501146 26 H 10.450809 11.061667 11.977013 11.408335 9.105021 27 H 8.431042 8.728387 9.716592 8.991703 6.650664 28 H 6.778854 8.309743 8.855362 9.097195 7.385288 29 H 9.135050 10.700439 11.254392 11.458651 9.625030 30 H 12.595856 13.958629 14.619440 14.593981 12.538302 31 H 11.430524 12.876174 13.493537 13.558182 11.581296 32 H 11.126895 12.671321 13.243682 13.397712 11.487465 33 O 6.114342 6.612020 7.477203 7.051597 5.010964 34 H 7.019119 7.561077 8.420312 7.978135 5.905595 35 H 5.041417 6.148154 6.803831 6.852678 5.171846 36 O 5.785632 6.872214 7.473269 7.548067 5.977310 37 H 6.656372 7.759277 8.390646 8.406938 6.699466 21 22 23 24 25 21 H 0.000000 22 H 3.784709 0.000000 23 H 2.135105 3.047256 0.000000 24 C 4.662252 4.146270 2.543728 0.000000 25 C 6.053723 5.133759 3.929605 1.393440 0.000000 26 H 6.680794 6.157124 4.612557 2.165660 1.089780 27 H 4.247102 4.655705 2.294177 1.091196 2.145654 28 H 5.299974 2.170372 3.783339 3.397786 3.874753 29 H 7.369104 4.546328 5.487185 3.876559 3.419029 30 H 10.127751 7.971230 8.021197 5.644685 4.373082 31 H 9.217490 6.796243 7.203823 5.048245 4.031566 32 H 9.162329 6.607411 7.129145 5.048260 4.031581 33 O 2.897992 2.824414 2.090361 3.324511 4.530706 34 H 3.751451 3.395891 2.611370 3.044250 4.075208 35 H 3.357221 1.920210 2.478019 3.749368 4.793009 36 O 4.340863 3.189930 3.430384 4.245535 5.063999 37 H 4.832329 3.470624 3.509111 3.700837 4.323543 26 27 28 29 30 26 H 0.000000 27 H 2.481559 0.000000 28 H 4.964438 4.308307 0.000000 29 H 4.317385 4.967739 2.442584 0.000000 30 H 4.445730 6.518415 5.964616 3.634691 0.000000 31 H 4.472087 6.042831 4.663714 2.341313 1.791870 32 H 4.471180 6.042050 4.664118 2.341412 1.791967 33 O 5.362412 3.448810 3.295482 5.241605 8.129369 34 H 4.880215 3.279396 3.240407 4.835105 7.522315 35 H 5.653217 4.014138 3.241896 5.109384 8.050422 36 O 5.790581 4.469824 4.128244 5.512039 8.069728 37 H 5.018889 4.037469 3.867033 4.869056 7.183922 31 32 33 34 35 31 H 0.000000 32 H 1.798400 0.000000 33 O 6.926278 7.287269 0.000000 34 H 6.286141 6.836124 0.964860 0.000000 35 H 7.250730 6.710151 3.570684 4.189875 0.000000 36 O 7.545680 6.688228 4.870897 5.409915 1.409602 37 H 6.774114 5.843572 4.958703 5.339222 1.890317 36 37 36 O 0.000000 37 H 0.966821 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.982891 -1.000170 -0.426610 2 8 0 -6.300703 0.059552 0.250282 3 6 0 -4.945242 0.156935 0.094747 4 6 0 -4.170383 -0.713947 -0.685537 5 6 0 -2.785761 -0.520344 -0.771343 6 6 0 -2.144256 0.525841 -0.095896 7 6 0 -0.654130 0.802368 -0.231606 8 6 0 0.201555 -0.447038 -0.142603 9 6 0 1.638453 -0.265671 -0.161233 10 6 0 2.291180 0.925896 0.270964 11 6 0 3.670121 1.022616 0.331260 12 6 0 4.466962 -0.076018 -0.046259 13 6 0 3.860413 -1.270831 -0.486973 14 6 0 2.482666 -1.352894 -0.539742 15 1 0 2.020686 -2.278858 -0.883792 16 1 0 4.481990 -2.111801 -0.784252 17 7 0 5.888866 0.023387 0.007976 18 8 0 6.579363 -0.957866 -0.334019 19 8 0 6.409751 1.088106 0.397574 20 1 0 4.147982 1.942533 0.658768 21 1 0 1.700716 1.793982 0.556006 22 1 0 -0.104668 -1.217037 -0.857634 23 1 0 -0.398824 1.416644 0.646681 24 6 0 -2.942201 1.387545 0.677329 25 6 0 -4.320919 1.212517 0.778210 26 1 0 -4.927871 1.884416 1.384661 27 1 0 -2.473701 2.211866 1.217432 28 1 0 -2.209606 -1.210306 -1.386507 29 1 0 -4.624457 -1.540551 -1.226345 30 1 0 -8.038934 -0.887488 -0.165292 31 1 0 -6.862211 -0.915963 -1.516333 32 1 0 -6.622353 -1.982244 -0.088133 33 8 0 -0.383581 1.532489 -1.440412 34 1 0 -1.223925 1.849697 -1.792772 35 1 0 -0.081826 -1.007533 1.050976 36 8 0 -0.386501 -1.590193 2.297835 37 1 0 -1.345078 -1.488608 2.372361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0512733 0.0965367 0.0944408 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.6398888927 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.19D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.49D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002559 0.001626 0.001337 Ang= -0.38 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2338. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2591 689. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2338. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2856 83. Error on total polarization charges = 0.02751 SCF Done: E(RB3LYP) = -1012.24402639 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0062 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 -0.000018047 0.000012721 -0.000006287 2 8 0.000041173 0.000000386 -0.000030681 3 6 -0.000095424 0.000023552 -0.000003400 4 6 0.000171119 -0.000234410 -0.000076767 5 6 -0.000674133 0.000495397 -0.000583535 6 6 -0.000569352 0.001468173 -0.002120827 7 6 -0.007307371 -0.015599763 0.013621385 8 6 -0.006944137 -0.007628809 0.009346341 9 6 0.009262952 -0.001824726 0.001070149 10 6 -0.000479019 -0.000987600 -0.000659741 11 6 0.001195168 -0.000067983 -0.000345426 12 6 -0.002582541 -0.000223812 -0.000196537 13 6 0.001322361 0.000405747 0.000228146 14 6 -0.000879904 0.001358311 0.000430166 15 1 -0.000038592 -0.000017907 0.000024471 16 1 0.000041068 -0.000010597 0.000036038 17 7 0.003412271 0.000201366 0.000226379 18 8 -0.001074074 0.001022508 0.000666943 19 8 -0.000933291 -0.001169307 -0.000817253 20 1 0.000045029 -0.000029351 0.000070013 21 1 -0.000010646 -0.000083951 0.000092093 22 1 -0.000658615 -0.001178746 -0.001618136 23 1 0.001516181 0.007122906 -0.002314324 24 6 -0.000466556 -0.000471600 0.000477741 25 6 0.000155209 -0.000091271 0.000239503 26 1 -0.000031683 0.000012286 -0.000006859 27 1 -0.000001669 0.000055386 -0.000124928 28 1 0.000123389 -0.000052802 -0.000068054 29 1 -0.000040167 -0.000029922 0.000025758 30 1 -0.000001899 -0.000003808 0.000003848 31 1 0.000018403 -0.000011802 0.000021362 32 1 -0.000005765 0.000000237 -0.000011814 33 8 0.002204236 0.005557036 -0.006527825 34 1 0.000208487 0.001723928 0.000621870 35 1 0.000365474 0.004204686 -0.004057021 36 8 0.002553447 0.005764596 -0.007256348 37 1 0.000176920 0.000288946 -0.000376442 ------------------------------------------------------------------- Cartesian Forces: Max 0.015599763 RMS 0.003117553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015851335 RMS 0.001881711 Search for a saddle point. Step number 8 out of a maximum of 195 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 --- -0.05995 -0.00428 -0.00002 0.00251 0.00314 Eigenvalues --- 0.00436 0.00440 0.00497 0.00704 0.01288 Eigenvalues --- 0.01349 0.01437 0.01558 0.01702 0.01747 Eigenvalues --- 0.01796 0.01835 0.01893 0.01969 0.02019 Eigenvalues --- 0.02054 0.02099 0.02158 0.02307 0.02355 Eigenvalues --- 0.02387 0.02431 0.02553 0.02725 0.02790 Eigenvalues --- 0.02807 0.02852 0.03217 0.03506 0.03944 Eigenvalues --- 0.05302 0.05732 0.06071 0.07469 0.08309 Eigenvalues --- 0.08406 0.08553 0.08802 0.10781 0.10795 Eigenvalues --- 0.11041 0.11345 0.11369 0.11602 0.11751 Eigenvalues --- 0.12351 0.12453 0.12559 0.13419 0.14538 Eigenvalues --- 0.17426 0.17600 0.17873 0.18082 0.18433 Eigenvalues --- 0.18845 0.19415 0.19677 0.21234 0.21700 Eigenvalues --- 0.21847 0.22520 0.25395 0.27914 0.29206 Eigenvalues --- 0.31908 0.32564 0.32952 0.33154 0.33317 Eigenvalues --- 0.33945 0.34194 0.34545 0.35458 0.35660 Eigenvalues --- 0.35729 0.35847 0.36105 0.36460 0.36477 Eigenvalues --- 0.36707 0.36765 0.37424 0.39330 0.40199 Eigenvalues --- 0.41097 0.41948 0.44196 0.44802 0.44886 Eigenvalues --- 0.45890 0.46410 0.49033 0.49873 0.50087 Eigenvalues --- 0.51580 0.52293 0.52326 0.52573 0.68001 Eigenvectors required to have negative eigenvalues: R38 R19 R16 A24 R14 1 0.84678 -0.49897 -0.07179 -0.04472 0.04376 D35 R17 D39 D46 D32 1 -0.04296 0.04163 0.03987 -0.03832 -0.03639 RFO step: Lambda0=2.068304206D-05 Lambda=-1.36041923D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.439 Iteration 1 RMS(Cart)= 0.06734628 RMS(Int)= 0.00157245 Iteration 2 RMS(Cart)= 0.00472529 RMS(Int)= 0.00064397 Iteration 3 RMS(Cart)= 0.00001263 RMS(Int)= 0.00064396 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00064396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70342 0.00000 0.00000 0.00036 0.00036 2.70377 R2 2.06682 0.00000 0.00000 -0.00005 -0.00005 2.06677 R3 2.07797 -0.00002 0.00000 -0.00010 -0.00010 2.07787 R4 2.07786 -0.00000 0.00000 -0.00009 -0.00009 2.07777 R5 2.58482 -0.00004 0.00000 -0.00118 -0.00118 2.58363 R6 2.65080 0.00007 0.00000 0.00104 0.00104 2.65184 R7 2.65313 0.00011 0.00000 0.00031 0.00031 2.65344 R8 2.64698 -0.00009 0.00000 -0.00139 -0.00139 2.64559 R9 2.05445 0.00002 0.00000 -0.00003 -0.00003 2.05441 R10 2.64714 0.00046 0.00000 0.00176 0.00176 2.64890 R11 2.05835 0.00014 0.00000 0.00022 0.00022 2.05858 R12 2.87547 0.00101 0.00000 -0.00633 -0.00633 2.86914 R13 2.65715 0.00033 0.00000 0.00079 0.00079 2.65794 R14 2.86662 0.00319 0.00000 -0.00641 -0.00641 2.86021 R15 2.08205 -0.00025 0.00000 -0.00181 -0.00120 2.08085 R16 2.71719 0.00873 0.00000 0.15161 0.15220 2.86939 R17 2.73711 0.00901 0.00000 0.02163 0.02163 2.75875 R18 2.06831 0.00210 0.00000 0.00455 0.00455 2.07287 R19 2.54874 -0.01585 0.00000 -0.16918 -0.16918 2.37957 R20 2.69422 -0.00069 0.00000 -0.00598 -0.00597 2.68825 R21 2.69776 -0.00091 0.00000 -0.00702 -0.00701 2.69074 R22 2.61471 0.00066 0.00000 0.00301 0.00301 2.61771 R23 2.05578 -0.00001 0.00000 0.00003 0.00003 2.05582 R24 2.66208 -0.00083 0.00000 -0.00359 -0.00360 2.65849 R25 2.05439 0.00003 0.00000 -0.00013 -0.00013 2.05426 R26 2.66559 -0.00097 0.00000 -0.00489 -0.00490 2.66069 R27 2.69552 0.00141 0.00000 0.01130 0.01130 2.70682 R28 2.61009 0.00076 0.00000 0.00416 0.00416 2.61425 R29 2.05448 0.00001 0.00000 -0.00011 -0.00011 2.05436 R30 2.06076 0.00002 0.00000 -0.00006 -0.00006 2.06070 R31 2.35770 -0.00161 0.00000 -0.00512 -0.00512 2.35258 R32 2.35780 -0.00169 0.00000 -0.00514 -0.00514 2.35266 R33 3.95021 0.00111 0.00000 0.05393 0.05319 4.00340 R34 2.63322 -0.00004 0.00000 -0.00036 -0.00036 2.63286 R35 2.06206 -0.00005 0.00000 -0.00001 -0.00001 2.06205 R36 2.05939 0.00002 0.00000 -0.00005 -0.00005 2.05934 R37 1.82332 0.00034 0.00000 0.00065 0.00065 1.82397 R38 2.66376 -0.01009 0.00000 -0.11372 -0.11372 2.55004 R39 1.82703 -0.00019 0.00000 -0.00067 -0.00067 1.82636 A1 1.84530 0.00001 0.00000 -0.00013 -0.00013 1.84517 A2 1.93889 -0.00002 0.00000 -0.00032 -0.00032 1.93857 A3 1.93864 0.00002 0.00000 0.00001 0.00001 1.93865 A4 1.91225 0.00001 0.00000 0.00023 0.00023 1.91248 A5 1.91248 -0.00000 0.00000 0.00004 0.00004 1.91251 A6 1.91503 -0.00001 0.00000 0.00017 0.00017 1.91520 A7 2.06177 0.00001 0.00000 0.00052 0.00052 2.06229 A8 2.17298 -0.00004 0.00000 -0.00040 -0.00040 2.17258 A9 2.02510 -0.00000 0.00000 -0.00014 -0.00014 2.02495 A10 2.08510 0.00005 0.00000 0.00054 0.00054 2.08565 A11 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0.00000 -0.00098 -0.00099 2.07626 A49 2.07883 -0.00013 0.00000 -0.00189 -0.00189 2.07694 A50 2.08002 -0.00024 0.00000 -0.00222 -0.00222 2.07780 A51 2.12433 0.00037 0.00000 0.00411 0.00411 2.12844 A52 2.12272 0.00010 0.00000 -0.00015 -0.00016 2.12256 A53 2.08459 -0.00009 0.00000 -0.00009 -0.00009 2.08450 A54 2.07586 -0.00001 0.00000 0.00022 0.00022 2.07608 A55 2.09345 0.00003 0.00000 -0.00007 -0.00007 2.09338 A56 2.07920 -0.00004 0.00000 -0.00018 -0.00018 2.07902 A57 2.11053 0.00001 0.00000 0.00026 0.00026 2.11079 A58 1.88607 0.00054 0.00000 -0.00381 -0.00315 1.88292 A59 1.95680 -0.00007 0.00000 -0.06938 -0.06936 1.88744 A60 1.81219 -0.00085 0.00000 0.01272 0.01272 1.82491 A61 3.13560 0.00107 0.00000 0.00913 0.00908 3.14468 A62 3.14396 -0.00015 0.00000 -0.00680 -0.00669 3.13727 D1 -3.14103 0.00001 0.00000 0.00033 0.00033 -3.14071 D2 -1.06791 0.00002 0.00000 0.00036 0.00036 -1.06755 D3 1.06889 -0.00000 0.00000 0.00036 0.00036 1.06925 D4 -0.00063 -0.00001 0.00000 -0.00193 -0.00193 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-2.80761 -0.00357 0.00000 -0.08786 -0.08794 -2.89555 D24 1.40463 0.00090 0.00000 -0.02664 -0.02672 1.37791 D25 2.41483 0.00138 0.00000 -0.03310 -0.03293 2.38190 D26 0.39625 -0.00368 0.00000 -0.08007 -0.08015 0.31610 D27 -1.67469 0.00079 0.00000 -0.01885 -0.01893 -1.69363 D28 0.00401 0.00008 0.00000 0.00451 0.00451 0.00852 D29 3.14004 0.00005 0.00000 0.00078 0.00078 3.14082 D30 3.08654 0.00018 0.00000 -0.00294 -0.00295 3.08358 D31 -0.06062 0.00015 0.00000 -0.00668 -0.00668 -0.06730 D32 -3.06304 -0.00078 0.00000 -0.08229 -0.08128 3.13887 D33 0.94574 -0.00160 0.00000 0.06839 0.06713 1.01287 D34 -1.00911 -0.00129 0.00000 -0.01132 -0.01117 -1.02028 D35 -1.05961 0.00346 0.00000 -0.03805 -0.03716 -1.09678 D36 2.94916 0.00264 0.00000 0.11263 0.11125 3.06041 D37 0.99431 0.00295 0.00000 0.03292 0.03295 1.02726 D38 1.03214 -0.00094 0.00000 -0.08721 -0.08598 0.94616 D39 -1.24227 -0.00176 0.00000 0.06347 0.06244 -1.17983 D40 3.08607 -0.00145 0.00000 -0.01624 -0.01587 3.07020 D41 0.21473 0.00047 0.00000 0.11770 0.11839 0.33312 D42 2.43017 0.00097 0.00000 0.13459 0.13495 2.56512 D43 0.45482 -0.00014 0.00000 0.10779 0.10669 0.56151 D44 -2.76665 0.00001 0.00000 0.08642 0.08535 -2.68130 D45 2.74223 0.00047 0.00000 -0.04055 -0.03930 2.70293 D46 -0.47924 0.00061 0.00000 -0.06192 -0.06064 -0.53988 D47 -1.60125 -0.00002 0.00000 0.03854 0.03834 -1.56291 D48 1.46046 0.00013 0.00000 0.01717 0.01700 1.47746 D49 0.71526 -0.00134 0.00000 0.00047 0.00041 0.71567 D50 2.89715 0.00144 0.00000 0.01307 0.01351 2.91066 D51 -1.35068 -0.00009 0.00000 0.00451 0.00413 -1.34654 D52 3.05551 0.00017 0.00000 -0.01543 -0.01546 3.04006 D53 -0.09563 0.00019 0.00000 -0.01393 -0.01396 -0.10959 D54 -0.00852 -0.00000 0.00000 0.00558 0.00559 -0.00293 D55 3.12353 0.00002 0.00000 0.00707 0.00708 3.13061 D56 -3.06063 -0.00014 0.00000 0.01437 0.01436 -3.04627 D57 0.08279 -0.00014 0.00000 0.01847 0.01846 0.10126 D58 0.00673 0.00003 0.00000 -0.00558 -0.00559 0.00114 D59 -3.13304 0.00003 0.00000 -0.00148 -0.00148 -3.13452 D60 0.00434 -0.00002 0.00000 -0.00285 -0.00285 0.00149 D61 3.13588 0.00004 0.00000 -0.00037 -0.00037 3.13551 D62 -3.12785 -0.00004 0.00000 -0.00432 -0.00433 -3.13217 D63 0.00369 0.00002 0.00000 -0.00185 -0.00185 0.00184 D64 0.00203 0.00003 0.00000 -0.00021 -0.00021 0.00182 D65 3.13563 0.00004 0.00000 0.00146 0.00146 3.13709 D66 -3.12963 -0.00004 0.00000 -0.00265 -0.00265 -3.13228 D67 0.00397 -0.00003 0.00000 -0.00098 -0.00098 0.00299 D68 -0.00379 0.00000 0.00000 0.00024 0.00024 -0.00354 D69 3.13309 0.00000 0.00000 0.00056 0.00056 3.13364 D70 -3.13739 -0.00001 0.00000 -0.00143 -0.00143 -3.13882 D71 -0.00051 -0.00001 0.00000 -0.00111 -0.00112 -0.00163 D72 -3.13768 0.00001 0.00000 0.00115 0.00115 -3.13653 D73 0.00550 -0.00002 0.00000 0.00114 0.00115 0.00665 D74 -0.00407 0.00003 0.00000 0.00285 0.00284 -0.00122 D75 3.13911 -0.00001 0.00000 0.00284 0.00284 -3.14124 D76 -0.00077 -0.00003 0.00000 0.00281 0.00280 0.00203 D77 3.13899 -0.00003 0.00000 -0.00131 -0.00131 3.13768 D78 -3.13759 -0.00004 0.00000 0.00248 0.00248 -3.13510 D79 0.00218 -0.00003 0.00000 -0.00163 -0.00163 0.00054 D80 -1.53360 -0.00159 0.00000 -0.11668 -0.11545 -1.64905 D81 -0.00289 -0.00005 0.00000 -0.00304 -0.00304 -0.00593 D82 3.13641 -0.00002 0.00000 -0.00184 -0.00184 3.13456 D83 -3.13895 -0.00002 0.00000 0.00068 0.00067 -3.13828 D84 0.00035 0.00001 0.00000 0.00188 0.00187 0.00222 Item Value Threshold Converged? Maximum Force 0.015851 0.000450 NO RMS Force 0.001882 0.000300 NO Maximum Displacement 0.253999 0.001800 NO RMS Displacement 0.068416 0.001200 NO Predicted change in Energy=-6.413655D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.000709 -0.869101 -0.681522 2 8 0 -6.319467 -0.016835 0.244043 3 6 0 -4.961258 0.097188 0.136802 4 6 0 -4.181290 -0.568765 -0.821003 5 6 0 -2.794501 -0.377715 -0.837581 6 6 0 -2.154184 0.463898 0.082500 7 6 0 -0.663365 0.747237 0.033954 8 6 0 0.197604 -0.487845 -0.121489 9 6 0 1.635192 -0.239297 -0.174169 10 6 0 2.278635 0.822101 0.520882 11 6 0 3.657490 0.953479 0.540264 12 6 0 4.455649 0.018741 -0.144078 13 6 0 3.858709 -1.044671 -0.847793 14 6 0 2.480261 -1.161433 -0.854579 15 1 0 2.022783 -1.984710 -1.404184 16 1 0 4.483413 -1.757800 -1.379794 17 7 0 5.881576 0.154015 -0.131230 18 8 0 6.572434 -0.678967 -0.746626 19 8 0 6.393459 1.099711 0.496136 20 1 0 4.130275 1.774948 1.072592 21 1 0 1.683470 1.562978 1.050398 22 1 0 -0.086374 -1.020340 -1.037472 23 1 0 -0.412784 1.211233 1.000608 24 6 0 -2.957791 1.124640 1.029044 25 6 0 -4.339241 0.947334 1.065220 26 1 0 -4.950635 1.459812 1.807598 27 1 0 -2.490893 1.786577 1.760165 28 1 0 -2.212785 -0.904864 -1.592835 29 1 0 -4.634202 -1.233169 -1.552664 30 1 0 -8.059851 -0.808792 -0.415569 31 1 0 -6.860129 -0.522308 -1.715451 32 1 0 -6.656155 -1.909094 -0.588705 33 8 0 -0.364405 1.778090 -1.040082 34 1 0 -1.186271 2.241865 -1.242745 35 1 0 -0.037674 -1.262509 0.842957 36 8 0 -0.285208 -2.097440 1.873766 37 1 0 -1.243257 -2.057053 1.994471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430775 0.000000 3 C 2.400568 1.367199 0.000000 4 C 2.838799 2.451683 1.403294 0.000000 5 C 4.237687 3.704798 2.422765 1.399985 0.000000 6 C 5.084232 4.196043 2.831446 2.447829 1.401737 7 C 6.579238 5.711342 4.347991 3.852091 2.562583 8 C 7.230125 6.544286 5.198350 4.435153 3.078573 9 C 8.673687 7.968751 6.612343 5.861604 4.481234 10 C 9.508531 8.643369 7.286225 6.742833 5.387179 11 C 10.881716 10.028406 8.670572 8.100416 6.730433 12 C 11.503270 10.782162 9.421421 8.683323 7.294025 13 C 10.862110 10.288043 8.947910 8.054116 6.686564 14 C 9.487054 8.941604 7.612041 6.687947 5.332693 15 H 9.120868 8.728248 7.448877 6.390267 5.109765 16 H 11.539602 11.062099 9.743863 8.763739 7.427427 17 N 12.934560 12.208008 10.846295 10.112342 8.721008 18 O 13.574630 12.946851 11.593486 10.754545 9.372220 19 O 13.589217 12.764353 11.404550 10.786286 9.401075 20 H 11.574399 10.634571 9.292285 8.840860 7.499017 21 H 9.183110 8.197134 6.865537 6.514743 5.232875 22 H 6.925142 6.442108 5.137342 4.125423 2.790498 23 H 7.110421 6.080250 4.761918 4.548438 3.402392 24 C 4.821433 3.635940 2.421907 2.790563 2.401671 25 C 3.665235 2.350585 1.404141 2.425147 2.786149 26 H 3.977732 2.549293 2.156018 3.408307 3.875873 27 H 5.775197 4.495431 3.404709 3.881688 3.394794 28 H 4.874011 4.585580 3.398508 2.140957 1.089352 29 H 2.547899 2.747316 2.175113 1.087148 2.151196 30 H 1.093686 2.022676 3.275239 3.907074 5.299795 31 H 1.099563 2.094621 2.724028 2.824602 4.161838 32 H 1.099508 2.094629 2.724739 2.824076 4.161662 33 O 7.153790 6.350866 5.034038 4.486015 3.254823 34 H 6.618215 5.801894 4.555581 4.128880 3.100446 35 H 7.138813 6.432054 5.156463 4.518804 3.347710 36 O 7.289462 6.587655 5.449668 4.977758 4.074973 37 H 6.459135 5.744075 4.681370 4.332890 3.639650 6 7 8 9 10 6 C 0.000000 7 C 1.518282 0.000000 8 C 2.545258 1.513558 0.000000 9 C 3.862607 2.509966 1.459866 0.000000 10 C 4.468823 2.982963 2.541513 1.422562 0.000000 11 C 5.850196 4.355304 3.806066 2.454143 1.385235 12 C 6.628680 5.173655 4.288132 2.832395 2.413907 13 C 6.268661 4.943437 3.773759 2.458948 2.802631 14 C 4.999790 3.783503 2.490313 1.423880 2.422179 15 H 5.064876 4.092330 2.686482 2.170168 3.413140 16 H 7.150661 5.896034 4.643735 3.445540 3.889666 17 N 8.044572 6.573846 5.720105 4.264775 3.721930 18 O 8.840105 7.416209 6.408258 4.989727 4.721916 19 O 8.581233 7.080721 6.425761 4.988322 4.124252 20 H 6.495657 5.011382 4.691691 3.440499 2.154268 21 H 4.107602 2.684441 2.790518 2.179471 1.087892 22 H 2.780852 2.145973 1.096913 2.078247 3.378805 23 H 2.105684 1.101136 2.125686 2.770983 2.761395 24 C 1.406523 2.529234 3.725635 4.939994 5.269717 25 C 2.444160 3.823037 4.904180 6.215950 6.641406 26 H 3.433358 4.694067 5.832591 7.084314 7.370527 27 H 2.162733 2.720274 3.992698 4.987023 5.021398 28 H 2.164183 2.788652 2.854600 4.154819 5.255765 29 H 3.421153 4.712421 5.094126 6.495639 7.504069 30 H 6.061741 7.571743 8.268921 9.714754 10.508142 31 H 5.133337 6.562930 7.235572 8.638641 9.503980 32 H 5.133162 6.584628 7.015145 8.467969 9.408565 33 O 2.488092 1.518417 2.508811 2.969520 3.214995 34 H 2.419566 2.034037 3.259393 3.906235 4.139044 35 H 2.835205 2.255006 1.259213 2.209070 3.132830 36 O 3.641724 3.408826 2.608629 3.366700 4.114281 37 H 3.292509 3.470438 3.002629 4.036422 4.781706 11 12 13 14 15 11 C 0.000000 12 C 1.406811 0.000000 13 C 2.441269 1.407976 0.000000 14 C 2.793619 2.408273 1.383401 0.000000 15 H 3.884083 3.394189 2.136321 1.090475 0.000000 16 H 3.423421 2.164223 1.087122 2.155023 2.471191 17 N 2.456950 1.432387 2.458109 3.717873 4.591822 18 O 3.580205 2.308818 2.740123 4.121930 4.778773 19 O 2.740230 2.309433 3.581826 4.717025 5.676942 20 H 1.087065 2.161115 3.422262 3.880576 4.971013 21 H 2.128023 3.390637 3.890325 3.418513 4.327377 22 H 4.516827 4.744240 3.949715 2.577008 2.347984 23 H 4.104325 5.141399 5.172170 4.176239 4.682847 24 C 6.635521 7.586720 7.395478 6.192461 6.355688 25 C 8.013945 8.926072 8.650670 7.391761 7.427663 26 H 8.715637 9.714109 9.535622 8.317231 8.414799 27 H 6.323355 7.416592 7.425285 6.343503 6.678996 28 H 6.516416 6.886215 6.118634 4.757681 4.375122 29 H 8.826887 9.283145 8.524195 7.148989 6.700918 30 H 11.887610 12.545766 11.928727 10.555143 10.199002 31 H 10.857555 11.437166 10.766577 9.401727 9.007865 32 H 10.762907 11.286559 10.553517 9.170812 8.717494 33 O 4.399218 5.208748 5.083272 4.094793 4.471007 34 H 5.319876 6.162841 6.033998 5.017625 5.309240 35 H 4.319313 4.775541 4.252987 3.038395 3.133161 36 O 5.160543 5.570066 5.068260 3.995972 4.010547 37 H 5.932566 6.431161 5.927347 4.773239 4.714139 16 17 18 19 20 16 H 0.000000 17 N 2.677463 0.000000 18 O 2.434911 1.244932 0.000000 19 O 3.915707 1.244972 2.177197 0.000000 20 H 4.314999 2.672764 3.910933 2.431100 0.000000 21 H 4.977257 4.583178 5.670766 4.765063 2.456070 22 H 4.641550 6.149537 6.673893 6.988190 5.481435 23 H 6.201146 6.482109 7.444391 6.825824 4.578465 24 C 8.335615 8.967873 9.860587 9.366455 7.117969 25 C 9.546469 10.321140 11.179995 10.748857 8.509859 26 H 10.464883 11.081559 11.994981 11.425326 9.116056 27 H 8.429882 8.737326 9.721461 9.000070 6.656783 28 H 6.753663 8.293141 8.828770 9.080174 7.383787 29 H 9.134332 10.701697 11.249245 11.456405 9.631033 30 H 12.616014 13.977525 14.636605 14.607250 12.549482 31 H 11.415562 12.857613 13.468367 13.534388 11.568905 32 H 11.168648 12.714574 13.286599 13.435856 11.518644 33 O 6.009931 6.517355 7.364984 6.963397 4.966443 34 H 6.939843 7.453123 8.305113 7.860059 5.817599 35 H 5.062230 6.163854 6.823549 6.860018 5.162430 36 O 5.782798 6.864275 7.477016 7.531549 5.927374 37 H 6.653568 7.756975 8.396294 8.398190 6.664003 21 22 23 24 25 21 H 0.000000 22 H 3.763652 0.000000 23 H 2.126143 3.039774 0.000000 24 C 4.661963 4.137204 2.546638 0.000000 25 C 6.054113 5.136139 3.935845 1.393252 0.000000 26 H 6.677975 6.156835 4.615747 2.165622 1.089754 27 H 4.240173 4.635436 2.286151 1.091189 2.145616 28 H 5.315800 2.200770 3.800501 3.398259 3.875268 29 H 7.382909 4.581862 5.505875 3.877478 3.419783 30 H 10.134428 8.000490 8.035153 5.644119 4.372602 31 H 9.219079 6.825793 7.207662 5.047072 4.030739 32 H 9.181028 6.644795 7.158354 5.049609 4.032708 33 O 2.934310 2.812209 2.118510 3.381409 4.574032 34 H 3.735613 3.448752 2.587106 3.089903 4.116277 35 H 3.314928 1.896584 2.506982 3.776267 4.841103 36 O 4.237014 3.110464 3.424324 4.270603 5.134158 37 H 4.749908 3.406733 3.515557 3.740969 4.413045 26 27 28 29 30 26 H 0.000000 27 H 2.481805 0.000000 28 H 4.964923 4.308574 0.000000 29 H 4.317829 4.968650 2.443902 0.000000 30 H 4.444801 6.517902 5.965179 3.634302 0.000000 31 H 4.470665 6.041613 4.664674 2.342344 1.791954 32 H 4.472202 6.043557 4.664793 2.339741 1.791927 33 O 5.407780 3.516164 3.304586 5.249913 8.142595 34 H 4.907814 3.305570 3.328393 4.905114 7.565502 35 H 5.699013 4.019513 3.285133 5.183428 8.132961 36 O 5.867251 4.468058 4.141873 5.603671 8.206506 37 H 5.113504 4.047838 3.890539 4.975888 7.337057 31 32 33 34 35 31 H 0.000000 32 H 1.798426 0.000000 33 O 6.924044 7.306516 0.000000 34 H 6.329042 6.897671 0.965206 0.000000 35 H 7.323881 6.802354 3.591356 4.236752 0.000000 36 O 7.654613 6.832877 4.849383 5.417945 1.349425 37 H 6.904218 5.999514 4.968824 5.381776 1.846812 36 37 36 O 0.000000 37 H 0.966467 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.001952 -0.955094 -0.504094 2 8 0 -6.319692 0.108660 0.166775 3 6 0 -4.959036 0.176442 0.051648 4 6 0 -4.177521 -0.730684 -0.680194 5 6 0 -2.788264 -0.564553 -0.728397 6 6 0 -2.147003 0.487859 -0.060504 7 6 0 -0.652184 0.733228 -0.162925 8 6 0 0.194258 -0.506229 0.032376 9 6 0 1.635444 -0.294962 -0.065386 10 6 0 2.285120 0.908340 0.326619 11 6 0 3.665279 1.026792 0.329019 12 6 0 4.458533 -0.065545 -0.066791 13 6 0 3.855421 -1.273571 -0.465948 14 6 0 2.475723 -1.374555 -0.460155 15 1 0 2.013518 -2.311130 -0.773732 16 1 0 4.476488 -2.109759 -0.777236 17 7 0 5.885879 0.054442 -0.071078 18 8 0 6.572429 -0.920284 -0.429429 19 8 0 6.403237 1.129345 0.285121 20 1 0 4.142952 1.956817 0.626661 21 1 0 1.693976 1.770291 0.628442 22 1 0 -0.086736 -1.263323 -0.709965 23 1 0 -0.406022 1.438357 0.646209 24 6 0 -2.952099 1.387157 0.661571 25 6 0 -4.336050 1.239494 0.725013 26 1 0 -4.948690 1.939105 1.293150 27 1 0 -2.484533 2.217258 1.193556 28 1 0 -2.205351 -1.281476 -1.305389 29 1 0 -4.631129 -1.563441 -1.211840 30 1 0 -8.063025 -0.815079 -0.278997 31 1 0 -6.845727 -0.901448 -1.591179 32 1 0 -6.671990 -1.934758 -0.129529 33 8 0 -0.328262 1.433196 -1.470866 34 1 0 -1.141786 1.832997 -1.802469 35 1 0 -0.061475 -0.989695 1.166606 36 8 0 -0.330961 -1.513170 2.380814 37 1 0 -1.289648 -1.432494 2.472835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0585438 0.0963608 0.0944791 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.4532983990 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.18D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.79D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999915 0.013001 -0.000112 0.000007 Ang= 1.49 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25561683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2754. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1740 594. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 960. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1974 1967. Error on total polarization charges = 0.02764 SCF Done: E(RB3LYP) = -1012.24385423 A.U. after 16 cycles NFock= 16 Conv=0.50D-08 -V/T= 2.0062 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 0.000017879 0.000055453 0.000035737 2 8 -0.000267578 -0.000063431 -0.000009788 3 6 0.000160486 0.000083021 -0.000081890 4 6 -0.000013278 -0.000147241 0.000228201 5 6 0.000198325 0.000025970 0.000006037 6 6 0.000760577 0.003578761 -0.004189164 7 6 -0.005008989 0.008511142 0.001190776 8 6 0.001098398 0.015830523 -0.020810307 9 6 0.008595621 -0.003518668 0.004504797 10 6 0.000277592 -0.000420530 -0.000329672 11 6 0.000403031 0.000235379 -0.000215297 12 6 -0.001009240 -0.000097487 -0.000149788 13 6 0.000631418 0.000116808 -0.000115027 14 6 0.000065431 0.001120530 -0.000109183 15 1 -0.000030433 -0.000135918 0.000117398 16 1 0.000044756 -0.000035781 0.000051923 17 7 0.001212194 0.000114408 0.000069907 18 8 -0.000284491 0.000316689 0.000235877 19 8 -0.000278566 -0.000393228 -0.000292860 20 1 0.000056223 -0.000043927 0.000103185 21 1 0.000029611 -0.000104344 0.000102672 22 1 -0.002371932 -0.004932773 0.000887388 23 1 0.000508364 0.004438748 -0.003005693 24 6 -0.000098859 -0.000857076 0.000673125 25 6 0.000034191 -0.000348197 0.000149290 26 1 -0.000021341 0.000021295 -0.000008738 27 1 -0.000046092 0.000201890 -0.000287503 28 1 0.000159414 0.000088647 -0.000143085 29 1 -0.000027270 0.000007378 0.000005910 30 1 -0.000007514 0.000000784 0.000000373 31 1 0.000012723 -0.000018824 -0.000005698 32 1 0.000009859 -0.000016253 -0.000003325 33 8 -0.000749201 -0.018221906 0.012222279 34 1 -0.001386229 -0.000343243 0.002335017 35 1 -0.001261565 0.000088250 0.000532122 36 8 -0.001198776 -0.004876456 0.005991686 37 1 -0.000214737 -0.000260393 0.000313319 ------------------------------------------------------------------- Cartesian Forces: Max 0.020810307 RMS 0.003725977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017528646 RMS 0.002154420 Search for a saddle point. Step number 9 out of a maximum of 195 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 --- -0.06013 -0.00944 -0.00002 0.00276 0.00332 Eigenvalues --- 0.00436 0.00440 0.00697 0.01166 0.01349 Eigenvalues --- 0.01436 0.01558 0.01702 0.01744 0.01796 Eigenvalues --- 0.01833 0.01835 0.01964 0.02013 0.02045 Eigenvalues --- 0.02053 0.02104 0.02158 0.02308 0.02363 Eigenvalues --- 0.02391 0.02431 0.02542 0.02734 0.02791 Eigenvalues --- 0.02809 0.02853 0.03219 0.03697 0.03892 Eigenvalues --- 0.05660 0.06117 0.07256 0.07955 0.08309 Eigenvalues --- 0.08406 0.08521 0.10779 0.10795 0.11022 Eigenvalues --- 0.11325 0.11346 0.11552 0.11707 0.12266 Eigenvalues --- 0.12326 0.12552 0.12752 0.13194 0.15924 Eigenvalues --- 0.17477 0.17588 0.17886 0.18082 0.18445 Eigenvalues --- 0.18850 0.19423 0.19665 0.21193 0.21700 Eigenvalues --- 0.21846 0.22520 0.25393 0.27914 0.29192 Eigenvalues --- 0.31913 0.32570 0.32969 0.33154 0.33808 Eigenvalues --- 0.33957 0.34201 0.34545 0.35459 0.35661 Eigenvalues --- 0.35730 0.35847 0.36105 0.36460 0.36479 Eigenvalues --- 0.36707 0.36767 0.37424 0.39330 0.40219 Eigenvalues --- 0.41098 0.41947 0.44196 0.44821 0.44932 Eigenvalues --- 0.45893 0.46412 0.49032 0.49873 0.50081 Eigenvalues --- 0.51582 0.52294 0.52326 0.52572 0.68002 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D39 D32 1 0.82373 -0.51922 0.05396 0.05301 -0.05172 D35 D46 R16 D44 D36 1 -0.05104 -0.04932 -0.04913 0.04736 0.04670 RFO step: Lambda0=1.431024405D-04 Lambda=-1.22190903D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.06340429 RMS(Int)= 0.01079294 Iteration 2 RMS(Cart)= 0.01742489 RMS(Int)= 0.00068387 Iteration 3 RMS(Cart)= 0.00049415 RMS(Int)= 0.00046048 Iteration 4 RMS(Cart)= 0.00000042 RMS(Int)= 0.00046048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70377 -0.00005 0.00000 -0.00071 -0.00071 2.70306 R2 2.06677 0.00001 0.00000 0.00011 0.00011 2.06688 R3 2.07787 0.00000 0.00000 0.00016 0.00016 2.07803 R4 2.07777 0.00002 0.00000 0.00019 0.00019 2.07796 R5 2.58363 0.00024 0.00000 0.00225 0.00225 2.58588 R6 2.65184 -0.00005 0.00000 0.00021 0.00021 2.65205 R7 2.65344 -0.00003 0.00000 -0.00161 -0.00161 2.65183 R8 2.64559 0.00008 0.00000 0.00018 0.00018 2.64577 R9 2.05441 0.00000 0.00000 0.00013 0.00013 2.05454 R10 2.64890 -0.00012 0.00000 -0.00032 -0.00032 2.64858 R11 2.05858 0.00014 0.00000 0.00050 0.00050 2.05908 R12 2.86914 -0.00146 0.00000 0.00429 0.00429 2.87343 R13 2.65794 0.00005 0.00000 -0.00174 -0.00174 2.65621 R14 2.86021 0.00178 0.00000 0.00566 0.00566 2.86587 R15 2.08085 0.00420 0.00000 0.01111 0.01035 2.09120 R16 2.86939 -0.01753 0.00000 -0.14796 -0.14882 2.72058 R17 2.75875 0.00893 0.00000 0.01011 0.01011 2.76886 R18 2.07287 0.00227 0.00000 0.00660 0.00660 2.07946 R19 2.37957 0.00884 0.00000 0.09948 0.09948 2.47905 R20 2.68825 0.00007 0.00000 0.00238 0.00238 2.69063 R21 2.69074 -0.00007 0.00000 0.00015 0.00015 2.69089 R22 2.61771 0.00034 0.00000 -0.00084 -0.00084 2.61687 R23 2.05582 -0.00004 0.00000 0.00074 0.00074 2.05656 R24 2.65849 -0.00028 0.00000 0.00126 0.00126 2.65975 R25 2.05426 0.00004 0.00000 0.00004 0.00004 2.05430 R26 2.66069 -0.00042 0.00000 -0.00004 -0.00004 2.66064 R27 2.70682 0.00065 0.00000 -0.00055 -0.00055 2.70627 R28 2.61425 0.00045 0.00000 0.00038 0.00038 2.61463 R29 2.05436 0.00002 0.00000 0.00002 0.00002 2.05438 R30 2.06070 0.00006 0.00000 0.00024 0.00024 2.06094 R31 2.35258 -0.00048 0.00000 0.00075 0.00075 2.35333 R32 2.35266 -0.00056 0.00000 0.00067 0.00067 2.35333 R33 4.00340 -0.00668 0.00000 -0.12543 -0.12442 3.87898 R34 2.63286 0.00008 0.00000 0.00212 0.00212 2.63498 R35 2.06205 -0.00009 0.00000 0.00030 0.00030 2.06235 R36 2.05934 0.00002 0.00000 0.00009 0.00009 2.05942 R37 1.82397 0.00052 0.00000 0.00040 0.00040 1.82438 R38 2.55004 0.00825 0.00000 -0.03921 -0.03921 2.51084 R39 1.82636 0.00024 0.00000 0.00045 0.00045 1.82680 A1 1.84517 0.00000 0.00000 0.00020 0.00020 1.84536 A2 1.93857 0.00001 0.00000 0.00037 0.00037 1.93894 A3 1.93865 -0.00001 0.00000 0.00039 0.00039 1.93903 A4 1.91248 0.00001 0.00000 -0.00017 -0.00017 1.91232 A5 1.91251 0.00000 0.00000 -0.00026 -0.00026 1.91225 A6 1.91520 -0.00002 0.00000 -0.00051 -0.00051 1.91469 A7 2.06229 -0.00003 0.00000 -0.00055 -0.00055 2.06174 A8 2.17258 0.00000 0.00000 -0.00005 -0.00005 2.17253 A9 2.02495 0.00006 0.00000 0.00049 0.00049 2.02544 A10 2.08565 -0.00006 0.00000 -0.00044 -0.00044 2.08521 A11 2.08736 0.00003 0.00000 0.00026 0.00026 2.08762 A12 2.11511 -0.00005 0.00000 -0.00042 -0.00042 2.11469 A13 2.08072 0.00001 0.00000 0.00015 0.00015 2.08087 A14 2.12546 0.00004 0.00000 0.00003 0.00003 2.12549 A15 2.06138 0.00010 0.00000 0.00211 0.00211 2.06349 A16 2.09634 -0.00014 0.00000 -0.00214 -0.00214 2.09420 A17 2.14076 -0.00090 0.00000 -0.00330 -0.00331 2.13745 A18 2.05193 -0.00004 0.00000 -0.00001 -0.00001 2.05192 A19 2.08847 0.00097 0.00000 0.00357 0.00357 2.09204 A20 1.99276 0.00419 0.00000 0.03147 0.02928 2.02204 A21 1.84836 -0.00088 0.00000 0.02481 0.02215 1.87052 A22 1.92052 -0.00103 0.00000 -0.01714 -0.01743 1.90309 A23 1.88027 0.00097 0.00000 0.04718 0.04659 1.92686 A24 1.94910 -0.00663 0.00000 -0.07694 -0.07628 1.87282 A25 2.00969 0.00607 0.00000 0.04535 0.04507 2.05476 A26 1.91201 -0.00005 0.00000 -0.00820 -0.00841 1.90359 A27 1.89343 -0.00330 0.00000 -0.03508 -0.03479 1.85864 A28 1.88331 -0.00001 0.00000 -0.00223 -0.00237 1.88094 A29 1.89270 -0.00258 0.00000 -0.01880 -0.01826 1.87444 A30 1.86770 -0.00055 0.00000 0.01793 0.01774 1.88543 A31 2.15893 0.00035 0.00000 0.00059 0.00057 2.15950 A32 2.08452 0.00047 0.00000 0.00098 0.00096 2.08548 A33 2.03558 -0.00079 0.00000 -0.00241 -0.00242 2.03317 A34 2.12684 0.00044 0.00000 0.00181 0.00181 2.12865 A35 2.09265 -0.00022 0.00000 -0.00107 -0.00107 2.09157 A36 2.06367 -0.00023 0.00000 -0.00070 -0.00071 2.06297 A37 2.08854 -0.00004 0.00000 -0.00065 -0.00065 2.08788 A38 2.10765 0.00006 0.00000 0.00073 0.00072 2.10837 A39 2.08697 -0.00002 0.00000 -0.00004 -0.00004 2.08693 A40 2.09951 -0.00003 0.00000 -0.00015 -0.00015 2.09936 A41 2.09172 0.00001 0.00000 0.00019 0.00019 2.09191 A42 2.09194 0.00002 0.00000 -0.00002 -0.00002 2.09191 A43 2.08134 -0.00011 0.00000 0.00000 -0.00000 2.08134 A44 2.09025 0.00002 0.00000 0.00011 0.00011 2.09036 A45 2.11159 0.00009 0.00000 -0.00010 -0.00010 2.11149 A46 2.13456 0.00053 0.00000 0.00141 0.00141 2.13597 A47 2.07235 -0.00028 0.00000 -0.00082 -0.00082 2.07154 A48 2.07626 -0.00025 0.00000 -0.00061 -0.00061 2.07565 A49 2.07694 0.00001 0.00000 0.00034 0.00034 2.07728 A50 2.07780 -0.00006 0.00000 0.00024 0.00024 2.07805 A51 2.12844 0.00005 0.00000 -0.00058 -0.00058 2.12785 A52 2.12256 -0.00001 0.00000 -0.00002 -0.00002 2.12254 A53 2.08450 -0.00003 0.00000 0.00048 0.00048 2.08498 A54 2.07608 0.00004 0.00000 -0.00046 -0.00046 2.07562 A55 2.09338 0.00004 0.00000 0.00018 0.00018 2.09356 A56 2.07902 -0.00003 0.00000 0.00034 0.00034 2.07936 A57 2.11079 -0.00001 0.00000 -0.00052 -0.00052 2.11026 A58 1.88292 -0.00228 0.00000 -0.00686 -0.00417 1.87874 A59 1.88744 -0.00221 0.00000 -0.14820 -0.14971 1.73773 A60 1.82491 0.00072 0.00000 0.00723 0.00723 1.83214 A61 3.14468 0.00118 0.00000 0.03364 0.03373 3.17842 A62 3.13727 0.00024 0.00000 0.00324 0.00337 3.14064 D1 -3.14071 0.00001 0.00000 0.00157 0.00157 -3.13913 D2 -1.06755 0.00002 0.00000 0.00169 0.00169 -1.06586 D3 1.06925 0.00000 0.00000 0.00156 0.00156 1.07081 D4 -0.00257 0.00000 0.00000 -0.00146 -0.00146 -0.00403 D5 3.13894 0.00002 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-0.11790 -3.01346 D24 1.37791 -0.00338 0.00000 -0.11807 -0.11797 1.25994 D25 2.38190 0.00262 0.00000 -0.02926 -0.02876 2.35314 D26 0.31610 -0.00037 0.00000 -0.12175 -0.12234 0.19375 D27 -1.69363 -0.00388 0.00000 -0.12250 -0.12241 -1.81603 D28 0.00852 0.00000 0.00000 -0.00011 -0.00011 0.00841 D29 3.14082 0.00004 0.00000 -0.00051 -0.00051 3.14031 D30 3.08358 0.00044 0.00000 0.00396 0.00397 3.08756 D31 -0.06730 0.00048 0.00000 0.00356 0.00357 -0.06373 D32 3.13887 0.00037 0.00000 -0.00844 -0.00869 3.13017 D33 1.01287 -0.00388 0.00000 -0.03133 -0.03168 0.98119 D34 -1.02028 -0.00134 0.00000 -0.02849 -0.02918 -1.04946 D35 -1.09678 0.00241 0.00000 0.07271 0.07349 -1.02329 D36 3.06041 -0.00184 0.00000 0.04982 0.05050 3.11092 D37 1.02726 0.00070 0.00000 0.05266 0.05301 1.08026 D38 0.94616 0.00393 0.00000 0.05384 0.05384 1.00000 D39 -1.17983 -0.00032 0.00000 0.03095 0.03085 -1.14898 D40 3.07020 0.00222 0.00000 0.03379 0.03335 3.10355 D41 0.33312 0.00084 0.00000 0.30229 0.30207 0.63519 D42 2.56512 0.00046 0.00000 0.27110 0.27280 2.83792 D43 0.56151 -0.00198 0.00000 0.04973 0.04956 0.61107 D44 -2.68130 -0.00169 0.00000 0.03939 0.03921 -2.64209 D45 2.70293 0.00210 0.00000 0.06844 0.06854 2.77147 D46 -0.53988 0.00240 0.00000 0.05810 0.05819 -0.48169 D47 -1.56291 0.00011 0.00000 0.07859 0.07868 -1.48424 D48 1.47746 0.00041 0.00000 0.06825 0.06833 1.54579 D49 0.71567 -0.00172 0.00000 0.00389 0.00325 0.71892 D50 2.91066 0.00174 0.00000 0.01949 0.02000 2.93065 D51 -1.34654 0.00002 0.00000 0.01261 0.01274 -1.33381 D52 3.04006 0.00036 0.00000 -0.00353 -0.00353 3.03653 D53 -0.10959 0.00034 0.00000 0.00341 0.00342 -0.10617 D54 -0.00293 0.00001 0.00000 0.00637 0.00636 0.00344 D55 3.13061 -0.00001 0.00000 0.01331 0.01331 -3.13926 D56 -3.04627 -0.00031 0.00000 0.00394 0.00394 -3.04233 D57 0.10126 -0.00034 0.00000 0.00661 0.00661 0.10786 D58 0.00114 0.00002 0.00000 -0.00552 -0.00552 -0.00438 D59 -3.13452 -0.00001 0.00000 -0.00286 -0.00286 -3.13737 D60 0.00149 -0.00002 0.00000 -0.00348 -0.00348 -0.00199 D61 3.13551 0.00005 0.00000 0.00240 0.00240 3.13791 D62 -3.13217 0.00000 0.00000 -0.01031 -0.01031 3.14070 D63 0.00184 0.00006 0.00000 -0.00443 -0.00443 -0.00260 D64 0.00182 0.00000 0.00000 -0.00057 -0.00057 0.00125 D65 3.13709 0.00003 0.00000 0.00341 0.00341 3.14050 D66 -3.13228 -0.00006 0.00000 -0.00638 -0.00638 -3.13867 D67 0.00299 -0.00003 0.00000 -0.00240 -0.00240 0.00059 D68 -0.00354 0.00002 0.00000 0.00141 0.00141 -0.00213 D69 3.13364 0.00004 0.00000 0.00264 0.00265 3.13629 D70 -3.13882 -0.00001 0.00000 -0.00257 -0.00257 -3.14139 D71 -0.00163 0.00001 0.00000 -0.00134 -0.00134 -0.00296 D72 -3.13653 -0.00002 0.00000 0.00018 0.00018 -3.13635 D73 0.00665 -0.00004 0.00000 0.00004 0.00004 0.00669 D74 -0.00122 0.00001 0.00000 0.00414 0.00414 0.00292 D75 -3.14124 -0.00001 0.00000 0.00401 0.00401 -3.13723 D76 0.00203 -0.00004 0.00000 0.00178 0.00178 0.00381 D77 3.13768 -0.00001 0.00000 -0.00089 -0.00089 3.13679 D78 -3.13510 -0.00005 0.00000 0.00053 0.00053 -3.13457 D79 0.00054 -0.00002 0.00000 -0.00214 -0.00214 -0.00160 D80 -1.64905 0.00050 0.00000 -0.24575 -0.24308 -1.89213 D81 -0.00593 -0.00003 0.00000 -0.00074 -0.00074 -0.00667 D82 3.13456 0.00002 0.00000 0.00100 0.00100 3.13556 D83 -3.13828 -0.00007 0.00000 -0.00035 -0.00034 -3.13862 D84 0.00222 -0.00002 0.00000 0.00139 0.00139 0.00361 Item Value Threshold Converged? Maximum Force 0.017529 0.000450 NO RMS Force 0.002154 0.000300 NO Maximum Displacement 0.292337 0.001800 NO RMS Displacement 0.065298 0.001200 NO Predicted change in Energy=-7.408398D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.023691 -0.885782 -0.713951 2 8 0 -6.349784 -0.046915 0.228490 3 6 0 -4.991285 0.079532 0.123683 4 6 0 -4.206084 -0.562888 -0.846010 5 6 0 -2.820793 -0.360398 -0.859666 6 6 0 -2.186902 0.470005 0.074682 7 6 0 -0.694895 0.759727 0.029378 8 6 0 0.209598 -0.449361 -0.111785 9 6 0 1.654766 -0.216058 -0.174427 10 6 0 2.321460 0.813649 0.548403 11 6 0 3.701629 0.926179 0.559083 12 6 0 4.480790 0.000389 -0.159815 13 6 0 3.862548 -1.034198 -0.887645 14 6 0 2.482341 -1.131036 -0.885479 15 1 0 2.008830 -1.931748 -1.454743 16 1 0 4.472269 -1.741717 -1.443986 17 7 0 5.908442 0.112927 -0.153279 18 8 0 6.582365 -0.711267 -0.799322 19 8 0 6.439933 1.030825 0.499268 20 1 0 4.190951 1.722068 1.114858 21 1 0 1.741774 1.541432 1.112904 22 1 0 -0.079265 -1.011163 -1.012800 23 1 0 -0.443672 1.324330 0.947368 24 6 0 -2.994747 1.106578 1.032745 25 6 0 -4.375745 0.916910 1.066621 26 1 0 -4.990524 1.411902 1.818082 27 1 0 -2.533193 1.759147 1.775820 28 1 0 -2.233192 -0.868291 -1.623890 29 1 0 -4.654292 -1.217038 -1.589809 30 1 0 -8.083696 -0.837919 -0.448672 31 1 0 -6.884157 -0.518726 -1.741093 32 1 0 -6.672377 -1.925187 -0.640761 33 8 0 -0.419514 1.632607 -1.081876 34 1 0 -1.157866 2.249772 -1.159169 35 1 0 -0.020027 -1.210115 0.932004 36 8 0 -0.204390 -1.982265 1.997450 37 1 0 -1.159083 -1.974767 2.149170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430400 0.000000 3 C 2.400861 1.368390 0.000000 4 C 2.839120 2.452800 1.403406 0.000000 5 C 4.238114 3.706229 2.423128 1.400079 0.000000 6 C 5.084744 4.197672 2.831861 2.447782 1.401567 7 C 6.581329 5.715600 4.350922 3.852799 2.562132 8 C 7.271419 6.580520 5.233007 4.477748 3.122581 9 C 8.720965 8.016469 6.659298 5.909390 4.530013 10 C 9.581934 8.719713 7.361764 6.815283 5.459287 11 C 10.951543 10.103816 8.744892 8.168447 6.797802 12 C 11.551858 10.837636 9.476647 8.732120 7.343914 13 C 10.888636 10.320476 8.980732 8.082493 6.717279 14 C 9.510741 8.967869 7.637995 6.712628 5.358897 15 H 9.123006 8.732256 7.452402 6.392925 5.113562 16 H 11.550873 11.080901 9.763882 8.778441 7.445685 17 N 12.982751 12.265211 10.903296 10.160720 8.770550 18 O 13.607442 12.989928 11.637297 10.789570 9.409895 19 O 13.653367 12.837901 11.476880 10.848381 9.462729 20 H 11.658199 10.724833 9.380502 8.920551 7.576276 21 H 9.276968 8.293271 6.960589 6.606249 5.322124 22 H 6.951984 6.464518 5.158406 4.154445 2.821865 23 H 7.137311 6.105674 4.786310 4.575318 3.428466 24 C 4.822120 3.637808 2.422268 2.790013 2.400728 25 C 3.664936 2.351223 1.403290 2.424200 2.785672 26 H 3.977978 2.550007 2.155503 3.407715 3.875449 27 H 5.775741 4.496939 3.404832 3.881289 3.394255 28 H 4.876184 4.588279 3.399920 2.142586 1.089619 29 H 2.547726 2.747743 2.175020 1.087216 2.151432 30 H 1.093744 2.022545 3.276021 3.907607 5.300480 31 H 1.099645 2.094617 2.723650 2.824039 4.160879 32 H 1.099609 2.094653 2.725683 2.824993 4.163074 33 O 7.077627 6.301266 4.976596 4.383371 3.128511 34 H 6.666169 5.844346 4.588110 4.159418 3.109343 35 H 7.201782 6.474086 5.199036 4.593834 3.431674 36 O 7.420029 6.681367 5.538626 5.110132 4.199896 37 H 6.616417 5.860802 4.796719 4.499858 3.797441 6 7 8 9 10 6 C 0.000000 7 C 1.520551 0.000000 8 C 2.573561 1.516551 0.000000 9 C 3.910390 2.552372 1.465218 0.000000 10 C 4.546189 3.061159 2.547745 1.423819 0.000000 11 C 5.926005 4.431446 3.812670 2.456092 1.384789 12 C 6.688321 5.234511 4.295074 2.834338 2.413642 13 C 6.307499 4.982910 3.779952 2.460149 2.802093 14 C 5.028625 3.808776 2.495725 1.423959 2.421508 15 H 5.070673 4.093505 2.690398 2.169830 3.412849 16 H 7.179319 5.926855 4.649227 3.446409 3.889150 17 N 8.106421 6.637452 5.726666 4.266431 3.721532 18 O 8.891531 7.470547 6.415096 4.991688 4.721974 19 O 8.655465 7.155422 6.432838 4.990632 4.124487 20 H 6.582297 5.096652 4.697970 3.442502 2.154319 21 H 4.202423 2.778930 2.794760 2.180267 1.088286 22 H 2.796177 2.145037 1.100405 2.083728 3.395699 23 H 2.128451 1.106615 2.166690 2.834549 2.840058 24 C 1.405604 2.533055 3.741486 4.982429 5.346256 25 C 2.444320 3.827432 4.927546 6.260262 6.718019 26 H 3.433207 4.698640 5.850637 7.126025 7.445476 27 H 2.162331 2.725480 3.995430 5.024331 5.095898 28 H 2.162944 2.783899 2.903307 4.200306 5.319083 29 H 3.421206 4.712344 5.141139 6.542895 7.573424 30 H 6.062734 7.574654 8.309224 9.762150 10.582491 31 H 5.132138 6.563229 7.278793 8.686729 9.579166 32 H 5.135007 6.586968 7.058291 8.513513 9.476521 33 O 2.411002 1.439667 2.381480 2.922955 3.292635 34 H 2.397681 1.961434 3.201920 3.867937 4.133276 35 H 2.872829 2.269462 1.311857 2.239927 3.118547 36 O 3.693375 3.410634 2.640086 3.360507 4.036929 37 H 3.367020 3.490909 3.051568 4.050915 4.738344 11 12 13 14 15 11 C 0.000000 12 C 1.407478 0.000000 13 C 2.441720 1.407952 0.000000 14 C 2.793843 2.408425 1.383602 0.000000 15 H 3.884432 3.394198 2.136227 1.090602 0.000000 16 H 3.424010 2.164279 1.087133 2.155151 2.470781 17 N 2.457410 1.432096 2.457818 3.717759 4.591457 18 O 3.581219 2.309121 2.740344 4.122357 4.778742 19 O 2.740956 2.309639 3.582005 4.717383 5.677118 20 H 1.087088 2.161707 3.422699 3.880838 4.971406 21 H 2.127507 3.390698 3.890213 3.418196 4.327483 22 H 4.529819 4.748149 3.943866 2.567567 2.324420 23 H 4.182441 5.218142 5.241514 4.236709 4.731485 24 C 6.715530 7.650457 7.435947 6.219725 6.360409 25 C 8.093309 8.987901 8.688812 7.418768 7.432020 26 H 8.796279 9.778048 9.575033 8.343829 8.419164 27 H 6.406816 7.485711 7.470096 6.371126 6.684999 28 H 6.573248 6.926447 6.142282 4.780223 4.376563 29 H 8.890024 9.326131 8.547691 7.171820 6.702704 30 H 11.959159 12.595733 11.955918 10.579123 10.201359 31 H 10.928743 11.486163 10.792857 9.425406 9.009098 32 H 10.825429 11.328384 10.575418 9.192357 8.719287 33 O 4.491726 5.246647 5.048330 4.012113 4.329031 34 H 5.321558 6.152469 6.005227 4.975528 5.253612 35 H 4.307383 4.786934 4.291440 3.093759 3.214588 36 O 5.077887 5.525905 5.075687 4.031674 4.101041 37 H 5.879659 6.406311 5.943374 4.814659 4.798511 16 17 18 19 20 16 H 0.000000 17 N 2.677354 0.000000 18 O 2.435143 1.245327 0.000000 19 O 3.915984 1.245326 2.177500 0.000000 20 H 4.315626 2.673439 3.912040 2.432013 0.000000 21 H 4.977184 4.583117 5.671206 4.765497 2.455830 22 H 4.629912 6.152640 6.671792 6.996856 5.498383 23 H 6.267831 6.559594 7.520623 6.904416 4.654673 24 C 8.366798 9.036634 9.918774 9.450054 7.212477 25 C 9.573860 10.387446 11.234450 10.831147 8.604585 26 H 10.494325 11.151729 12.053647 11.512595 9.213589 27 H 8.467567 8.814344 9.789162 9.092691 6.756653 28 H 6.764499 8.331368 8.855428 9.128940 7.448511 29 H 9.142793 10.742614 11.275776 11.510819 9.705250 30 H 12.627738 14.027519 14.670799 14.674011 12.635866 31 H 11.425953 12.906228 13.500786 13.599695 11.654855 32 H 11.175060 12.754158 13.311158 13.489639 11.592954 33 O 5.953715 6.573792 7.389174 7.064996 5.107840 34 H 6.907354 7.450546 8.295084 7.871645 5.836053 35 H 5.109663 6.170496 6.843823 6.851288 5.134537 36 O 5.811410 6.810447 7.449659 7.447838 5.815504 37 H 6.684101 7.720728 8.379740 8.336714 6.584775 21 22 23 24 25 21 H 0.000000 22 H 3.788211 0.000000 23 H 2.202433 3.070761 0.000000 24 C 4.757116 4.143563 2.561774 0.000000 25 C 6.149489 5.147931 3.954922 1.394374 0.000000 26 H 6.770368 6.164868 4.630299 2.166357 1.089800 27 H 4.331535 4.633873 2.289431 1.091347 2.146468 28 H 5.394179 2.243490 3.823785 3.396731 3.875090 29 H 7.471510 4.615864 5.533998 3.876992 3.418763 30 H 10.229354 8.026156 8.061898 5.645624 4.373150 31 H 9.316450 6.861448 7.218346 5.046118 4.029447 32 H 9.267725 6.666558 7.202658 5.051454 4.033260 33 O 3.081646 2.666469 2.052670 3.373448 4.558511 34 H 3.751263 3.437805 2.409153 3.079855 4.133450 35 H 3.272259 1.955851 2.569654 3.771760 4.849189 36 O 4.121459 3.165486 3.477571 4.272903 5.164481 37 H 4.674664 3.477441 3.583320 3.756429 4.458769 26 27 28 29 30 26 H 0.000000 27 H 2.482104 0.000000 28 H 4.964809 4.307141 0.000000 29 H 4.317186 4.968319 2.446326 0.000000 30 H 4.446074 6.519295 5.967450 3.634108 0.000000 31 H 4.470000 6.040553 4.665556 2.341544 1.791963 32 H 4.473332 6.045414 4.667970 2.339837 1.791890 33 O 5.417804 3.556695 3.136510 5.129504 8.077384 34 H 4.924968 3.278170 3.330857 4.942592 7.616151 35 H 5.689107 3.980521 3.398167 5.275983 8.189478 36 O 5.870231 4.412551 4.297800 5.766769 8.329255 37 H 5.124362 3.996209 4.076025 5.174031 7.482744 31 32 33 34 35 31 H 0.000000 32 H 1.798253 0.000000 33 O 6.845028 7.207689 0.000000 34 H 6.386989 6.936055 0.965418 0.000000 35 H 7.398631 6.873040 3.506618 4.199821 0.000000 36 O 7.793455 6.985576 4.753507 5.365026 1.328677 37 H 7.073236 6.179206 4.898956 5.365803 1.834022 36 37 36 O 0.000000 37 H 0.966702 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.023885 -1.040933 -0.394074 2 8 0 -6.350518 0.093437 0.158942 3 6 0 -4.989745 0.161207 0.031682 4 6 0 -4.201768 -0.811423 -0.602850 5 6 0 -2.814305 -0.638400 -0.675170 6 6 0 -2.180959 0.485272 -0.126877 7 6 0 -0.685531 0.725810 -0.260715 8 6 0 0.207241 -0.448990 0.089613 9 6 0 1.655402 -0.266899 -0.038991 10 6 0 2.325834 0.958375 0.237568 11 6 0 3.706958 1.057922 0.222454 12 6 0 4.483305 -0.078756 -0.071218 13 6 0 3.861318 -1.310758 -0.349842 14 6 0 2.480194 -1.390862 -0.328964 15 1 0 2.003844 -2.346703 -0.550035 16 1 0 4.468956 -2.182217 -0.580478 17 7 0 5.911949 0.018907 -0.089515 18 8 0 6.583430 -0.995251 -0.356791 19 8 0 6.446697 1.114694 0.163730 20 1 0 4.199203 2.003996 0.433171 21 1 0 1.748363 1.851496 0.468283 22 1 0 -0.078552 -1.314210 -0.527321 23 1 0 -0.437515 1.600415 0.370276 24 6 0 -2.991523 1.448143 0.498894 25 6 0 -4.374759 1.294748 0.584946 26 1 0 -4.991719 2.045896 1.077694 27 1 0 -2.530483 2.334815 0.937407 28 1 0 -2.224530 -1.406222 -1.175055 29 1 0 -4.649473 -1.699913 -1.041238 30 1 0 -8.085937 -0.887644 -0.182361 31 1 0 -6.870031 -1.101286 -1.481230 32 1 0 -6.684566 -1.972927 0.080679 33 8 0 -0.389537 1.098372 -1.619473 34 1 0 -1.120368 1.641851 -1.939705 35 1 0 -0.041111 -0.744594 1.343371 36 8 0 -0.244548 -1.042588 2.622118 37 1 0 -1.200588 -0.971140 2.746198 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0708331 0.0951315 0.0938419 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1547.0474915345 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.20D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.74D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997688 0.067948 -0.001032 -0.000504 Ang= 7.79 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1003. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2766 623. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 2206 295. Error on total polarization charges = 0.02734 SCF Done: E(RB3LYP) = -1012.24628923 A.U. after 16 cycles NFock= 16 Conv=0.40D-08 -V/T= 2.0062 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 -0.000008328 -0.000039299 -0.000003488 2 8 0.000091738 -0.000003765 -0.000018299 3 6 -0.000123962 0.000040954 0.000076212 4 6 0.000267319 0.000032314 -0.000151468 5 6 0.000351846 -0.000300773 0.000060237 6 6 0.000314374 -0.001963144 0.001996831 7 6 0.001931521 0.000264562 0.008112595 8 6 0.000649108 0.001730170 -0.006037427 9 6 -0.001481469 -0.001796742 0.006281428 10 6 0.000278561 0.000607185 -0.000069888 11 6 -0.000486104 0.000044775 0.000013308 12 6 0.001373632 0.000227607 0.000065488 13 6 -0.000775025 -0.000177251 -0.000081941 14 6 0.000680784 0.000337096 -0.001359237 15 1 0.000012750 -0.000164953 0.000166076 16 1 -0.000003693 0.000004311 -0.000007708 17 7 -0.001482818 -0.000095223 -0.000006330 18 8 0.000418038 -0.000290024 -0.000208526 19 8 0.000357698 0.000386834 0.000207025 20 1 0.000021393 0.000001899 0.000027843 21 1 -0.000573888 0.000084893 -0.000017354 22 1 -0.002638563 -0.003614208 0.003568153 23 1 -0.000893008 -0.003767221 0.000017706 24 6 0.000040456 -0.001124024 0.000898110 25 6 0.000182395 0.000117701 0.000023336 26 1 -0.000031726 0.000054257 -0.000045581 27 1 -0.000031645 0.000090241 -0.000249408 28 1 0.000071290 0.000028064 -0.000123408 29 1 0.000024082 -0.000000356 0.000014113 30 1 -0.000000043 -0.000003217 -0.000006532 31 1 -0.000008397 -0.000009538 -0.000003459 32 1 -0.000007778 -0.000011970 -0.000010286 33 8 0.000259631 0.008585448 -0.012028635 34 1 0.000394665 0.002690668 -0.000660327 35 1 0.001835653 -0.001270012 -0.001711074 36 8 -0.000925742 -0.000624064 0.001131770 37 1 -0.000084745 -0.000073196 0.000140145 ------------------------------------------------------------------- Cartesian Forces: Max 0.012028635 RMS 0.002031948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013377965 RMS 0.001548600 Search for a saddle point. Step number 10 out of a maximum of 195 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 --- -0.06046 -0.00733 -0.00001 0.00276 0.00362 Eigenvalues --- 0.00437 0.00440 0.00697 0.01344 0.01401 Eigenvalues --- 0.01446 0.01572 0.01702 0.01745 0.01797 Eigenvalues --- 0.01835 0.01880 0.01980 0.01998 0.02046 Eigenvalues --- 0.02070 0.02118 0.02165 0.02308 0.02365 Eigenvalues --- 0.02390 0.02431 0.02550 0.02736 0.02791 Eigenvalues --- 0.02808 0.02853 0.03220 0.03809 0.04103 Eigenvalues --- 0.05662 0.06154 0.07425 0.08309 0.08406 Eigenvalues --- 0.08488 0.09129 0.10780 0.10795 0.11031 Eigenvalues --- 0.11334 0.11347 0.11576 0.11715 0.12284 Eigenvalues --- 0.12348 0.12553 0.12801 0.13344 0.17067 Eigenvalues --- 0.17586 0.17728 0.18082 0.18171 0.18564 Eigenvalues --- 0.18891 0.19453 0.19670 0.21259 0.21760 Eigenvalues --- 0.21845 0.22610 0.25414 0.27920 0.29194 Eigenvalues --- 0.31929 0.32585 0.32962 0.33154 0.33588 Eigenvalues --- 0.33974 0.34212 0.34546 0.35463 0.35662 Eigenvalues --- 0.35731 0.35847 0.36105 0.36462 0.36479 Eigenvalues --- 0.36708 0.36769 0.37424 0.39344 0.40259 Eigenvalues --- 0.41099 0.41946 0.44196 0.44824 0.45011 Eigenvalues --- 0.45894 0.46413 0.49033 0.49873 0.50097 Eigenvalues --- 0.51586 0.52294 0.52326 0.52573 0.68003 Eigenvectors required to have negative eigenvalues: R38 R19 D35 D46 D32 1 -0.82326 0.52244 0.05602 0.05476 0.05394 D39 D43 R16 D38 D45 1 -0.05192 -0.05117 0.04936 0.04877 0.04866 RFO step: Lambda0=2.517351546D-05 Lambda=-1.05055065D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.15066958 RMS(Int)= 0.01601929 Iteration 2 RMS(Cart)= 0.02018348 RMS(Int)= 0.00149015 Iteration 3 RMS(Cart)= 0.00100347 RMS(Int)= 0.00106450 Iteration 4 RMS(Cart)= 0.00000179 RMS(Int)= 0.00106450 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70306 0.00006 0.00000 0.00040 0.00040 2.70347 R2 2.06688 -0.00000 0.00000 0.00001 0.00001 2.06689 R3 2.07803 -0.00000 0.00000 -0.00013 -0.00013 2.07790 R4 2.07796 0.00001 0.00000 0.00002 0.00002 2.07798 R5 2.58588 -0.00006 0.00000 -0.00031 -0.00031 2.58557 R6 2.65205 0.00015 0.00000 0.00167 0.00167 2.65372 R7 2.65183 0.00016 0.00000 -0.00075 -0.00076 2.65107 R8 2.64577 -0.00029 0.00000 -0.00247 -0.00247 2.64329 R9 2.05454 -0.00002 0.00000 -0.00010 -0.00010 2.05444 R10 2.64858 -0.00019 0.00000 0.00050 0.00050 2.64908 R11 2.05908 0.00011 0.00000 0.00021 0.00021 2.05930 R12 2.87343 -0.00045 0.00000 -0.00802 -0.00802 2.86540 R13 2.65621 -0.00015 0.00000 -0.00142 -0.00142 2.65479 R14 2.86587 0.00185 0.00000 -0.00128 -0.00128 2.86458 R15 2.09120 -0.00497 0.00000 -0.01621 -0.01534 2.07586 R16 2.72058 0.01338 0.00000 0.12277 0.12230 2.84288 R17 2.76886 -0.00198 0.00000 -0.00034 -0.00034 2.76852 R18 2.07946 -0.00038 0.00000 -0.00302 -0.00302 2.07644 R19 2.47905 0.00065 0.00000 0.02306 0.02306 2.50211 R20 2.69063 0.00003 0.00000 0.00113 0.00114 2.69177 R21 2.69089 0.00047 0.00000 0.00095 0.00095 2.69184 R22 2.61687 -0.00026 0.00000 -0.00138 -0.00138 2.61549 R23 2.05656 0.00035 0.00000 0.00105 0.00105 2.05761 R24 2.65975 0.00033 0.00000 0.00109 0.00109 2.66084 R25 2.05430 0.00002 0.00000 0.00006 0.00006 2.05436 R26 2.66064 0.00062 0.00000 0.00109 0.00109 2.66173 R27 2.70627 -0.00070 0.00000 -0.00297 -0.00297 2.70330 R28 2.61463 -0.00031 0.00000 -0.00073 -0.00073 2.61390 R29 2.05438 -0.00000 0.00000 0.00006 0.00006 2.05444 R30 2.06094 0.00003 0.00000 0.00004 0.00004 2.06098 R31 2.35333 0.00053 0.00000 0.00082 0.00082 2.35415 R32 2.35333 0.00055 0.00000 0.00081 0.00081 2.35414 R33 3.87898 0.00392 0.00000 0.12169 0.12157 4.00055 R34 2.63498 -0.00011 0.00000 0.00107 0.00107 2.63605 R35 2.06235 -0.00013 0.00000 -0.00012 -0.00012 2.06223 R36 2.05942 0.00001 0.00000 -0.00003 -0.00003 2.05939 R37 1.82438 0.00147 0.00000 0.00523 0.00523 1.82960 R38 2.51084 0.00157 0.00000 0.09059 0.09059 2.60143 R39 1.82680 0.00011 0.00000 0.00039 0.00039 1.82719 A1 1.84536 0.00000 0.00000 -0.00022 -0.00022 1.84515 A2 1.93894 0.00002 0.00000 0.00023 0.00023 1.93917 A3 1.93903 0.00002 0.00000 0.00022 0.00022 1.93925 A4 1.91232 -0.00001 0.00000 -0.00021 -0.00021 1.91211 A5 1.91225 -0.00001 0.00000 -0.00004 -0.00004 1.91221 A6 1.91469 -0.00001 0.00000 0.00000 0.00000 1.91469 A7 2.06174 0.00002 0.00000 0.00045 0.00045 2.06219 A8 2.17253 -0.00011 0.00000 -0.00117 -0.00117 2.17136 A9 2.02544 0.00006 0.00000 0.00112 0.00112 2.02656 A10 2.08521 0.00005 0.00000 0.00005 0.00005 2.08526 A11 2.08762 -0.00004 0.00000 0.00079 0.00079 2.08841 A12 2.11469 0.00003 0.00000 -0.00041 -0.00041 2.11428 A13 2.08087 0.00000 0.00000 -0.00038 -0.00038 2.08049 A14 2.12549 -0.00011 0.00000 -0.00152 -0.00152 2.12397 A15 2.06349 0.00008 0.00000 0.00093 0.00092 2.06441 A16 2.09420 0.00003 0.00000 0.00058 0.00056 2.09476 A17 2.13745 -0.00130 0.00000 -0.00671 -0.00675 2.13070 A18 2.05192 0.00034 0.00000 0.00197 0.00195 2.05387 A19 2.09204 0.00098 0.00000 0.00556 0.00552 2.09756 A20 2.02204 -0.00723 0.00000 -0.06057 -0.06150 1.96054 A21 1.87052 0.00218 0.00000 -0.00493 -0.00700 1.86352 A22 1.90309 0.00193 0.00000 0.01419 0.01522 1.91831 A23 1.92686 0.00019 0.00000 -0.01469 -0.01552 1.91134 A24 1.87282 0.00587 0.00000 0.05188 0.05277 1.92559 A25 2.05476 -0.00222 0.00000 0.02665 0.02401 2.07876 A26 1.90359 0.00120 0.00000 0.04238 0.03803 1.94163 A27 1.85864 0.00136 0.00000 -0.00631 -0.00573 1.85290 A28 1.88094 0.00308 0.00000 0.06532 0.06177 1.94271 A29 1.87444 -0.00111 0.00000 -0.05422 -0.05332 1.82111 A30 1.88543 -0.00259 0.00000 -0.08940 -0.08796 1.79748 A31 2.15950 -0.00165 0.00000 -0.00541 -0.00547 2.15403 A32 2.08548 0.00141 0.00000 0.00647 0.00643 2.09191 A33 2.03317 0.00029 0.00000 0.00057 0.00054 2.03371 A34 2.12865 -0.00001 0.00000 0.00016 0.00017 2.12882 A35 2.09157 -0.00046 0.00000 -0.00172 -0.00173 2.08984 A36 2.06297 0.00047 0.00000 0.00156 0.00156 2.06453 A37 2.08788 -0.00000 0.00000 0.00032 0.00032 2.08821 A38 2.10837 0.00001 0.00000 -0.00007 -0.00007 2.10831 A39 2.08693 -0.00001 0.00000 -0.00026 -0.00026 2.08667 A40 2.09936 -0.00012 0.00000 -0.00126 -0.00127 2.09809 A41 2.09191 -0.00001 0.00000 0.00024 0.00024 2.09215 A42 2.09191 0.00013 0.00000 0.00102 0.00102 2.09293 A43 2.08134 0.00018 0.00000 0.00183 0.00183 2.08317 A44 2.09036 -0.00009 0.00000 -0.00092 -0.00093 2.08943 A45 2.11149 -0.00010 0.00000 -0.00091 -0.00091 2.11057 A46 2.13597 -0.00034 0.00000 -0.00160 -0.00159 2.13438 A47 2.07154 0.00019 0.00000 0.00095 0.00094 2.07248 A48 2.07565 0.00015 0.00000 0.00068 0.00067 2.07632 A49 2.07728 0.00014 0.00000 0.00070 0.00070 2.07798 A50 2.07805 0.00010 0.00000 0.00025 0.00025 2.07830 A51 2.12785 -0.00023 0.00000 -0.00095 -0.00095 2.12691 A52 2.12254 -0.00017 0.00000 -0.00085 -0.00084 2.12170 A53 2.08498 0.00003 0.00000 0.00065 0.00065 2.08563 A54 2.07562 0.00014 0.00000 0.00021 0.00020 2.07583 A55 2.09356 -0.00007 0.00000 -0.00045 -0.00045 2.09311 A56 2.07936 0.00001 0.00000 0.00021 0.00021 2.07957 A57 2.11026 0.00005 0.00000 0.00024 0.00024 2.11050 A58 1.87874 0.00154 0.00000 0.02808 0.01959 1.89834 A59 1.73773 0.00135 0.00000 -0.12984 -0.12162 1.61611 A60 1.83214 0.00026 0.00000 -0.00395 -0.00395 1.82819 A61 3.17842 -0.00172 0.00000 -0.06370 -0.06383 3.11459 A62 3.14064 0.00027 0.00000 0.01111 0.01105 3.15169 D1 -3.13913 0.00000 0.00000 0.00067 0.00067 -3.13847 D2 -1.06586 -0.00000 0.00000 0.00041 0.00041 -1.06546 D3 1.07081 0.00001 0.00000 0.00073 0.00073 1.07154 D4 -0.00403 0.00003 0.00000 0.00185 0.00185 -0.00218 D5 3.13720 0.00007 0.00000 0.00008 0.00008 3.13728 D6 3.14148 0.00002 0.00000 0.00092 0.00092 -3.14079 D7 0.00015 -0.00001 0.00000 0.00315 0.00315 0.00330 D8 0.00025 -0.00001 0.00000 0.00275 0.00274 0.00300 D9 -3.14107 -0.00004 0.00000 0.00497 0.00498 -3.13609 D10 -3.13908 -0.00006 0.00000 0.00039 0.00039 -3.13869 D11 0.00188 -0.00005 0.00000 -0.00145 -0.00144 0.00044 D12 0.00217 -0.00002 0.00000 -0.00129 -0.00129 0.00088 D13 -3.14005 -0.00002 0.00000 -0.00313 -0.00312 3.14002 D14 0.00173 -0.00006 0.00000 -0.00143 -0.00142 0.00031 D15 -3.13898 -0.00002 0.00000 0.00716 0.00718 -3.13181 D16 -3.14013 -0.00003 0.00000 -0.00361 -0.00361 3.13945 D17 0.00235 0.00001 0.00000 0.00498 0.00499 0.00733 D18 -3.08333 -0.00024 0.00000 -0.01627 -0.01622 -3.09956 D19 -0.00593 0.00016 0.00000 -0.00136 -0.00136 -0.00729 D20 0.05736 -0.00028 0.00000 -0.02500 -0.02497 0.03240 D21 3.13477 0.00012 0.00000 -0.01009 -0.01010 3.12466 D22 -0.85407 -0.00245 0.00000 -0.13230 -0.13192 -0.98600 D23 -3.01346 0.00060 0.00000 -0.06706 -0.06799 -3.08145 D24 1.25994 0.00170 0.00000 -0.09543 -0.09490 1.16504 D25 2.35314 -0.00284 0.00000 -0.14740 -0.14701 2.20613 D26 0.19375 0.00022 0.00000 -0.08216 -0.08308 0.11068 D27 -1.81603 0.00131 0.00000 -0.11053 -0.10999 -1.92602 D28 0.00841 -0.00020 0.00000 0.00287 0.00286 0.01127 D29 3.14031 -0.00000 0.00000 0.00349 0.00347 -3.13941 D30 3.08756 0.00011 0.00000 0.01691 0.01696 3.10452 D31 -0.06373 0.00030 0.00000 0.01752 0.01757 -0.04616 D32 3.13017 0.00359 0.00000 0.11932 0.11919 -3.03382 D33 0.98119 0.00005 0.00000 -0.02577 -0.02704 0.95416 D34 -1.04946 0.00175 0.00000 0.06102 0.06053 -0.98893 D35 -1.02329 0.00129 0.00000 0.05599 0.05695 -0.96633 D36 3.11092 -0.00224 0.00000 -0.08910 -0.08928 3.02164 D37 1.08026 -0.00054 0.00000 -0.00231 -0.00171 1.07855 D38 1.00000 0.00144 0.00000 0.10175 0.10242 1.10242 D39 -1.14898 -0.00209 0.00000 -0.04333 -0.04381 -1.19279 D40 3.10355 -0.00039 0.00000 0.04345 0.04376 -3.13588 D41 0.63519 0.00300 0.00000 0.34374 0.34414 0.97933 D42 2.83792 -0.00086 0.00000 0.31198 0.31281 -3.13246 D43 0.61107 -0.00130 0.00000 -0.03105 -0.03199 0.57908 D44 -2.64209 -0.00071 0.00000 -0.01301 -0.01394 -2.65604 D45 2.77147 0.00129 0.00000 0.10107 0.10235 2.87382 D46 -0.48169 0.00188 0.00000 0.11912 0.12039 -0.36130 D47 -1.48424 -0.00073 0.00000 0.00222 0.00188 -1.48235 D48 1.54579 -0.00014 0.00000 0.02027 0.01992 1.56571 D49 0.71892 0.00091 0.00000 0.00182 0.00251 0.72143 D50 2.93065 -0.00153 0.00000 0.00226 0.00205 2.93270 D51 -1.33381 0.00058 0.00000 0.01925 0.01876 -1.31504 D52 3.03653 0.00048 0.00000 0.01189 0.01183 3.04836 D53 -0.10617 0.00038 0.00000 0.01357 0.01352 -0.09265 D54 0.00344 -0.00016 0.00000 -0.00602 -0.00602 -0.00258 D55 -3.13926 -0.00026 0.00000 -0.00434 -0.00433 3.13959 D56 -3.04233 -0.00024 0.00000 -0.00941 -0.00947 -3.05180 D57 0.10786 -0.00037 0.00000 -0.01400 -0.01405 0.09381 D58 -0.00438 0.00017 0.00000 0.00694 0.00694 0.00256 D59 -3.13737 0.00004 0.00000 0.00235 0.00236 -3.13501 D60 -0.00199 0.00008 0.00000 0.00285 0.00284 0.00085 D61 3.13791 0.00001 0.00000 0.00332 0.00332 3.14122 D62 3.14070 0.00018 0.00000 0.00119 0.00117 -3.14132 D63 -0.00260 0.00011 0.00000 0.00167 0.00165 -0.00094 D64 0.00125 0.00001 0.00000 -0.00020 -0.00019 0.00106 D65 3.14050 -0.00004 0.00000 -0.00080 -0.00079 3.13971 D66 -3.13867 0.00007 0.00000 -0.00066 -0.00067 -3.13934 D67 0.00059 0.00003 0.00000 -0.00126 -0.00127 -0.00068 D68 -0.00213 0.00000 0.00000 0.00104 0.00105 -0.00108 D69 3.13629 -0.00003 0.00000 -0.00168 -0.00169 3.13460 D70 -3.14139 0.00005 0.00000 0.00164 0.00165 -3.13974 D71 -0.00296 0.00001 0.00000 -0.00108 -0.00109 -0.00405 D72 -3.13635 -0.00000 0.00000 -0.00125 -0.00125 -3.13760 D73 0.00669 -0.00003 0.00000 -0.00163 -0.00163 0.00506 D74 0.00292 -0.00005 0.00000 -0.00185 -0.00185 0.00107 D75 -3.13723 -0.00007 0.00000 -0.00223 -0.00223 -3.13946 D76 0.00381 -0.00010 0.00000 -0.00459 -0.00460 -0.00079 D77 3.13679 0.00003 0.00000 0.00001 -0.00001 3.13677 D78 -3.13457 -0.00007 0.00000 -0.00183 -0.00183 -3.13641 D79 -0.00160 0.00006 0.00000 0.00277 0.00276 0.00116 D80 -1.89213 -0.00133 0.00000 -0.28530 -0.28777 -2.17989 D81 -0.00667 0.00013 0.00000 -0.00157 -0.00156 -0.00824 D82 3.13556 0.00013 0.00000 0.00030 0.00030 3.13586 D83 -3.13862 -0.00006 0.00000 -0.00219 -0.00217 -3.14079 D84 0.00361 -0.00006 0.00000 -0.00032 -0.00031 0.00331 Item Value Threshold Converged? Maximum Force 0.013378 0.000450 NO RMS Force 0.001549 0.000300 NO Maximum Displacement 0.602075 0.001800 NO RMS Displacement 0.157835 0.001200 NO Predicted change in Energy=-7.063755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.972711 -1.018179 -0.582132 2 8 0 -6.274656 -0.219169 0.377531 3 6 0 -4.935633 -0.008886 0.190881 4 6 0 -4.192852 -0.527604 -0.882073 5 6 0 -2.825058 -0.250076 -0.975209 6 6 0 -2.166661 0.537505 -0.020555 7 6 0 -0.696420 0.888198 -0.141322 8 6 0 0.182504 -0.342398 -0.246163 9 6 0 1.638604 -0.181434 -0.231738 10 6 0 2.308221 0.834752 0.508500 11 6 0 3.688694 0.894173 0.588398 12 6 0 4.467102 -0.071669 -0.077819 13 6 0 3.845021 -1.092408 -0.822839 14 6 0 2.464221 -1.136374 -0.891690 15 1 0 1.989353 -1.926804 -1.474078 16 1 0 4.453986 -1.830138 -1.339409 17 7 0 5.894347 -0.013498 -0.000400 18 8 0 6.568349 -0.873189 -0.599213 19 8 0 6.428077 0.894583 0.664753 20 1 0 4.179975 1.678563 1.158664 21 1 0 1.727933 1.592913 1.031979 22 1 0 -0.139224 -0.992363 -1.071640 23 1 0 -0.430103 1.453390 0.762190 24 6 0 -2.930966 1.053052 1.039477 25 6 0 -4.295063 0.784815 1.154107 26 1 0 -4.876891 1.185848 1.983730 27 1 0 -2.448912 1.671698 1.798296 28 1 0 -2.272283 -0.656241 -1.821959 29 1 0 -4.662779 -1.141525 -1.646395 30 1 0 -8.011681 -1.049807 -0.241795 31 1 0 -6.926894 -0.565087 -1.582970 32 1 0 -6.565924 -2.039146 -0.618395 33 8 0 -0.480011 1.787604 -1.327667 34 1 0 -1.044772 2.568377 -1.233741 35 1 0 -0.077315 -1.073413 0.826798 36 8 0 -0.385026 -1.820744 1.941197 37 1 0 -1.346032 -1.754178 2.024530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430612 0.000000 3 C 2.401230 1.368225 0.000000 4 C 2.838705 2.452681 1.404287 0.000000 5 C 4.236452 3.705481 2.423318 1.398770 0.000000 6 C 5.082680 4.196028 2.830275 2.445838 1.401832 7 C 6.574224 5.710708 4.345808 3.844249 2.553847 8 C 7.194906 6.488382 5.147579 4.425204 3.096040 9 C 8.658964 7.936770 6.590066 5.877810 4.525675 10 C 9.526728 8.648334 7.299729 6.786285 5.452412 11 C 10.894623 10.027579 8.680585 8.142636 6.795818 12 C 11.489976 10.752417 9.406783 8.709163 7.349335 13 C 10.820664 10.227966 8.905141 8.057910 6.724782 14 C 9.442748 8.878072 7.563136 6.684857 5.363671 15 H 9.052059 8.639348 7.376038 6.366153 5.122386 16 H 11.480512 10.983937 9.686263 8.756344 7.457460 17 N 12.919326 12.176607 10.831670 10.138700 8.776915 18 O 13.541847 12.896687 11.563428 10.770464 9.421556 19 O 13.593914 12.754700 11.409414 10.826792 9.466795 20 H 11.605395 10.654148 9.320858 8.895843 7.572552 21 H 9.226287 8.231244 6.904805 6.573880 5.306142 22 H 6.851046 6.351492 5.056355 4.084585 2.788187 23 H 7.121908 6.091323 4.771211 4.559191 3.414111 24 C 4.822377 3.638266 2.422090 2.789836 2.401733 25 C 3.665394 2.351562 1.402888 2.424648 2.786736 26 H 3.979177 2.551019 2.155261 3.408322 3.876496 27 H 5.776386 4.497807 3.404692 3.881061 3.395148 28 H 4.874648 4.587786 3.400593 2.142083 1.089732 29 H 2.546303 2.746847 2.175524 1.087161 2.149975 30 H 1.093749 2.022567 3.276094 3.907186 5.298917 31 H 1.099577 2.094908 2.724156 2.822701 4.158565 32 H 1.099620 2.095000 2.726670 2.825908 4.161991 33 O 7.112201 6.364963 5.038446 4.398174 3.126597 34 H 6.959055 6.141522 4.879615 4.429354 3.343641 35 H 7.038084 6.272050 5.014067 4.489521 3.387507 36 O 7.099923 6.300622 5.201391 4.913513 4.114144 37 H 6.244670 5.418505 4.392442 4.249378 3.667189 6 7 8 9 10 6 C 0.000000 7 C 1.516305 0.000000 8 C 2.518672 1.515871 0.000000 9 C 3.878339 2.569946 1.465040 0.000000 10 C 4.515842 3.074572 2.544380 1.424421 0.000000 11 C 5.897730 4.445419 3.810377 2.456100 1.384059 12 C 6.661921 5.252365 4.296442 2.834809 2.413739 13 C 6.280175 5.001195 3.782737 2.459177 2.801458 14 C 5.000582 3.827740 2.500666 1.424461 2.422851 15 H 5.045593 4.112645 2.698670 2.170887 3.414453 16 H 7.153886 5.945708 4.653398 3.445510 3.888536 17 N 8.079843 6.653654 5.726580 4.265333 3.720054 18 O 8.867091 7.489259 6.417584 4.991588 4.721523 19 O 8.629407 7.169955 6.431723 4.990046 4.123252 20 H 6.555331 5.108215 4.694421 3.442582 2.153646 21 H 4.170081 2.784016 2.787011 2.180200 1.088840 22 H 2.748777 2.170822 1.098806 2.126902 3.438776 23 H 2.113568 1.098499 2.148701 2.817816 2.818774 24 C 1.404855 2.532718 3.646073 4.901113 5.270548 25 C 2.443580 3.826102 4.824932 6.169489 6.634957 26 H 3.432616 4.699019 5.736326 7.016369 7.343392 27 H 2.162007 2.728959 3.893680 4.925740 4.999437 28 H 2.163618 2.773658 2.933873 4.248445 5.351180 29 H 3.419518 4.702874 5.106469 6.529200 7.559371 30 H 6.060756 7.568289 8.224665 9.689281 10.517361 31 H 5.129977 6.558139 7.237416 8.679906 9.571894 32 H 5.133231 6.576323 6.968414 8.421097 9.395725 33 O 2.473071 1.504387 2.479010 3.093009 3.471841 34 H 2.618186 2.034142 3.309703 3.970639 4.157334 35 H 2.770999 2.273426 1.324060 2.204655 3.071350 36 O 3.547399 3.431066 2.700396 3.391763 4.044485 37 H 3.179248 3.477795 3.079869 4.058611 4.728052 11 12 13 14 15 11 C 0.000000 12 C 1.408054 0.000000 13 C 2.441830 1.408527 0.000000 14 C 2.795196 2.409879 1.383214 0.000000 15 H 3.885805 3.395630 2.136312 1.090621 0.000000 16 H 3.424030 2.164254 1.087165 2.154281 2.470201 17 N 2.456716 1.430526 2.457680 3.717662 4.591453 18 O 3.581396 2.308576 2.741273 4.122945 4.779403 19 O 2.740446 2.308783 3.582351 4.717993 5.677771 20 H 1.087118 2.162092 3.422985 3.882220 4.972808 21 H 2.128282 3.391981 3.890162 3.419303 4.328634 22 H 4.579051 4.801417 3.993260 2.613627 2.359233 23 H 4.160218 5.197503 5.222077 4.221292 4.720209 24 C 6.636913 7.566027 7.347463 6.134414 6.277503 25 C 8.004521 8.889698 8.584477 7.318754 7.331720 26 H 8.683391 9.650986 9.441347 8.219044 8.293995 27 H 6.303856 7.374984 7.356916 6.265793 6.584515 28 H 6.614141 6.985919 6.213686 4.850814 4.460594 29 H 8.881750 9.325222 8.547708 7.166850 6.700539 30 H 11.889788 12.518133 11.871007 10.496398 10.114758 31 H 10.933206 11.503568 10.811568 9.433836 9.020288 32 H 10.733961 11.220110 10.455902 9.079274 8.598697 33 O 4.674145 5.430741 5.220654 4.172317 4.462738 34 H 5.341241 6.219868 6.122113 5.114216 5.428658 35 H 4.255709 4.740627 4.255159 3.068643 3.208337 36 O 5.078980 5.538848 5.105258 4.075760 4.160893 37 H 5.867258 6.406500 5.957557 4.837773 4.836823 16 17 18 19 20 16 H 0.000000 17 N 2.677268 0.000000 18 O 2.436015 1.245762 0.000000 19 O 3.916351 1.245756 2.177683 0.000000 20 H 4.315835 2.673120 3.912275 2.431570 0.000000 21 H 4.977160 4.583161 5.672043 4.765907 2.456806 22 H 4.676660 6.205619 6.725245 7.050182 5.546493 23 H 6.249207 6.536969 7.499647 6.881598 4.632571 24 C 8.277040 8.950141 9.830193 9.367882 7.139394 25 C 9.465804 10.285633 11.128199 10.734861 8.522034 26 H 10.353970 11.017929 11.912377 11.385378 9.107707 27 H 8.352128 8.699722 9.671374 8.982748 6.659678 28 H 6.844968 8.391963 8.927426 9.180689 7.481113 29 H 9.147887 10.744052 11.283033 11.510614 9.696162 30 H 12.538202 13.946677 14.585479 14.598256 12.571466 31 H 11.453563 12.930313 13.534558 13.621238 11.658175 32 H 11.045450 12.638968 13.185938 13.382724 11.508851 33 O 6.118213 6.755593 7.569005 7.244923 5.282916 34 H 7.042332 7.505902 8.378938 7.889825 5.814925 35 H 5.079151 6.121145 6.799885 6.798484 5.080160 36 O 5.846238 6.816631 7.463308 7.444506 5.804889 37 H 6.705376 7.717085 8.384366 8.324764 6.562788 21 22 23 24 25 21 H 0.000000 22 H 3.820359 0.000000 23 H 2.179305 3.070708 0.000000 24 C 4.690080 4.053931 2.547837 0.000000 25 C 6.078192 5.038184 3.941891 1.394938 0.000000 26 H 6.685449 6.043622 4.619271 2.166996 1.089783 27 H 4.247291 4.546252 2.279641 1.091285 2.147048 28 H 5.404201 2.286022 3.810774 3.397553 3.876241 29 H 7.449298 4.562361 5.518189 3.876759 3.418890 30 H 10.171851 7.916281 8.047006 5.646002 4.373514 31 H 9.295211 6.820299 7.195993 5.046092 4.029933 32 H 9.203459 6.527148 7.193895 5.052044 4.034021 33 O 3.237414 2.812455 2.117001 3.485702 4.660408 34 H 3.711187 3.677657 2.367436 3.319859 4.409910 35 H 3.226502 1.901176 2.552130 3.565166 4.620556 36 O 4.116349 3.134297 3.480236 3.943807 4.764120 37 H 4.651606 3.409254 3.566640 3.370888 3.987593 26 27 28 29 30 26 H 0.000000 27 H 2.483046 0.000000 28 H 4.965939 4.307754 0.000000 29 H 4.317444 4.968030 2.445566 0.000000 30 H 4.447249 6.520196 5.965945 3.632692 0.000000 31 H 4.470977 6.040570 4.661633 2.337203 1.791777 32 H 4.474872 6.046532 4.668656 2.341894 1.791879 33 O 5.537149 3.696167 3.070659 5.116340 8.121334 34 H 5.191208 3.459609 3.500135 5.198426 7.912840 35 H 5.429427 3.755518 3.465232 5.210356 8.006036 36 O 5.405391 4.059211 4.367969 5.624174 7.970299 37 H 4.594821 3.606127 4.105958 4.985163 7.075538 31 32 33 34 35 31 H 0.000000 32 H 1.798208 0.000000 33 O 6.867506 7.223948 0.000000 34 H 6.673823 7.217412 0.968185 0.000000 35 H 7.278881 6.717386 3.604068 4.294698 0.000000 36 O 7.536078 6.693483 4.869771 5.457094 1.376617 37 H 6.750853 5.857776 4.952923 5.421400 1.872871 36 37 36 O 0.000000 37 H 0.966907 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.973792 -1.082331 -0.255927 2 8 0 -6.272592 -0.010148 0.380779 3 6 0 -4.930602 0.113821 0.144700 4 6 0 -4.187671 -0.744407 -0.682053 5 6 0 -2.816707 -0.525637 -0.852801 6 6 0 -2.155252 0.534402 -0.217246 7 6 0 -0.680974 0.811795 -0.438006 8 6 0 0.186066 -0.387936 -0.111277 9 6 0 1.643617 -0.242915 -0.140540 10 6 0 2.319667 0.959154 0.215776 11 6 0 3.700247 1.031518 0.281977 12 6 0 4.472264 -0.109244 -0.010030 13 6 0 3.843725 -1.317588 -0.368909 14 6 0 2.462918 -1.371659 -0.429975 15 1 0 1.983077 -2.309276 -0.712964 16 1 0 4.447846 -2.191653 -0.599073 17 7 0 5.899612 -0.039261 0.054645 18 8 0 6.567956 -1.056478 -0.210893 19 8 0 6.439076 1.036673 0.375974 20 1 0 4.196500 1.959206 0.555753 21 1 0 1.744392 1.854561 0.445730 22 1 0 -0.138011 -1.277255 -0.669365 23 1 0 -0.413550 1.648340 0.221825 24 6 0 -2.919672 1.385422 0.598257 25 6 0 -4.286954 1.182666 0.786092 26 1 0 -4.868898 1.846275 1.425304 27 1 0 -2.435259 2.221392 1.105605 28 1 0 -2.263780 -1.199668 -1.506613 29 1 0 -4.659882 -1.577898 -1.196084 30 1 0 -8.014727 -0.988373 0.066426 31 1 0 -6.918385 -0.996730 -1.350765 32 1 0 -6.577100 -2.057961 0.060215 33 8 0 -0.449571 1.252763 -1.857577 34 1 0 -1.006929 2.023323 -2.039158 35 1 0 -0.086483 -0.708741 1.144086 36 8 0 -0.407293 -1.030436 2.443573 37 1 0 -1.367990 -0.932082 2.491492 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0473711 0.0959963 0.0949710 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1546.6933294394 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.24D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.43D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999797 -0.020088 0.000725 0.001091 Ang= -2.31 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25913163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1254 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 609. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-14 for 1987 1985. Error on total polarization charges = 0.02722 SCF Done: E(RB3LYP) = -1012.24682017 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 2.0063 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 0.000079905 0.000114899 0.000174150 2 8 -0.000544187 -0.000090705 -0.000017232 3 6 0.000469569 -0.000291503 -0.000454008 4 6 -0.000665222 -0.000153916 0.000257754 5 6 0.000341292 0.000505694 0.000356696 6 6 -0.001992656 0.003719453 -0.002187099 7 6 -0.001207193 0.004837765 -0.005927797 8 6 0.002605810 -0.000986732 0.001327995 9 6 -0.000927861 -0.000316229 -0.000206433 10 6 -0.001523742 0.000323894 -0.000556403 11 6 0.000556748 -0.000287540 -0.000181566 12 6 -0.001018823 -0.000058608 0.000028477 13 6 0.000485228 0.000144327 0.000142493 14 6 -0.000629061 0.000066720 0.000191713 15 1 0.000034853 0.000014789 0.000064176 16 1 0.000000201 0.000030564 -0.000029629 17 7 0.001245452 0.000073138 -0.000018369 18 8 -0.000416522 0.000305262 0.000228174 19 8 -0.000353097 -0.000312640 -0.000271244 20 1 -0.000045447 -0.000009801 -0.000009439 21 1 -0.000091357 -0.000047574 -0.000162967 22 1 0.001007879 0.000530042 0.000088110 23 1 0.001557343 0.002646925 -0.001488292 24 6 -0.000123144 -0.001088789 0.000287898 25 6 0.000369916 -0.000115808 0.000153998 26 1 -0.000041034 0.000040607 0.000006297 27 1 -0.000138381 0.000267579 -0.000286314 28 1 0.000133784 0.000116128 -0.000096485 29 1 -0.000059229 -0.000097858 -0.000019164 30 1 -0.000011411 -0.000015135 -0.000002620 31 1 0.000001962 0.000009128 -0.000023431 32 1 0.000027554 0.000013069 0.000008513 33 8 0.001816446 -0.012540513 0.011520812 34 1 -0.000686946 -0.002347739 0.002629451 35 1 -0.003056650 0.002704049 -0.001101630 36 8 0.002252695 0.001817473 -0.003809879 37 1 0.000545324 0.000479584 -0.000616706 ------------------------------------------------------------------- Cartesian Forces: Max 0.012540513 RMS 0.002045991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015422040 RMS 0.001745516 Search for a saddle point. Step number 11 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06056 -0.00276 -0.00001 0.00277 0.00401 Eigenvalues --- 0.00437 0.00441 0.00698 0.01345 0.01404 Eigenvalues --- 0.01447 0.01570 0.01702 0.01745 0.01797 Eigenvalues --- 0.01835 0.01871 0.01984 0.02011 0.02046 Eigenvalues --- 0.02100 0.02162 0.02242 0.02315 0.02378 Eigenvalues --- 0.02408 0.02436 0.02558 0.02739 0.02791 Eigenvalues --- 0.02808 0.02854 0.03220 0.03863 0.04192 Eigenvalues --- 0.05662 0.06130 0.07529 0.08309 0.08406 Eigenvalues --- 0.08643 0.10480 0.10781 0.10799 0.11045 Eigenvalues --- 0.11345 0.11405 0.11607 0.11763 0.12341 Eigenvalues --- 0.12382 0.12556 0.12825 0.13512 0.17220 Eigenvalues --- 0.17598 0.17774 0.18082 0.18342 0.18764 Eigenvalues --- 0.19115 0.19521 0.19747 0.21312 0.21828 Eigenvalues --- 0.21850 0.22695 0.25431 0.27922 0.29206 Eigenvalues --- 0.31937 0.32595 0.32958 0.33154 0.33437 Eigenvalues --- 0.33978 0.34216 0.34546 0.35464 0.35662 Eigenvalues --- 0.35732 0.35848 0.36105 0.36465 0.36480 Eigenvalues --- 0.36708 0.36770 0.37424 0.39351 0.40265 Eigenvalues --- 0.41101 0.41948 0.44197 0.44825 0.45024 Eigenvalues --- 0.45894 0.46414 0.49044 0.49873 0.50165 Eigenvalues --- 0.51589 0.52295 0.52327 0.52573 0.68005 Eigenvectors required to have negative eigenvalues: R38 R19 D35 D46 D32 1 -0.82321 0.52282 0.05609 0.05436 0.05316 D39 D43 R16 D45 D38 1 -0.05257 -0.05223 0.04918 0.04853 0.04848 RFO step: Lambda0=6.928883486D-06 Lambda=-6.00344095D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.710 Iteration 1 RMS(Cart)= 0.10442694 RMS(Int)= 0.01340869 Iteration 2 RMS(Cart)= 0.01864308 RMS(Int)= 0.00121079 Iteration 3 RMS(Cart)= 0.00074870 RMS(Int)= 0.00092794 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00092794 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70347 -0.00022 0.00000 -0.00108 -0.00108 2.70239 R2 2.06689 0.00001 0.00000 0.00014 0.00014 2.06702 R3 2.07790 0.00003 0.00000 0.00019 0.00019 2.07809 R4 2.07798 -0.00000 0.00000 0.00017 0.00017 2.07815 R5 2.58557 0.00045 0.00000 0.00258 0.00258 2.58815 R6 2.65372 -0.00038 0.00000 0.00013 0.00012 2.65383 R7 2.65107 0.00014 0.00000 -0.00075 -0.00076 2.65031 R8 2.64329 0.00061 0.00000 0.00067 0.00066 2.64396 R9 2.05444 0.00009 0.00000 0.00035 0.00035 2.05478 R10 2.64908 -0.00022 0.00000 -0.00081 -0.00080 2.64828 R11 2.05930 0.00010 0.00000 0.00125 0.00125 2.06054 R12 2.86540 0.00126 0.00000 0.00771 0.00771 2.87311 R13 2.65479 -0.00021 0.00000 -0.00357 -0.00355 2.65124 R14 2.86458 -0.00289 0.00000 0.00753 0.00752 2.87211 R15 2.07586 0.00392 0.00000 0.00826 0.00981 2.08567 R16 2.84288 -0.01542 0.00000 -0.09698 -0.09674 2.74614 R17 2.76852 -0.00268 0.00000 -0.01057 -0.01057 2.75796 R18 2.07644 -0.00067 0.00000 -0.00089 -0.00089 2.07555 R19 2.50211 -0.00719 0.00000 -0.06823 -0.06823 2.43388 R20 2.69177 -0.00102 0.00000 -0.00037 -0.00036 2.69140 R21 2.69184 -0.00048 0.00000 0.00075 0.00075 2.69260 R22 2.61549 0.00026 0.00000 0.00011 0.00012 2.61561 R23 2.05761 -0.00006 0.00000 -0.00053 -0.00053 2.05708 R24 2.66084 -0.00023 0.00000 0.00041 0.00041 2.66124 R25 2.05436 -0.00003 0.00000 0.00006 0.00006 2.05441 R26 2.66173 -0.00025 0.00000 0.00141 0.00141 2.66314 R27 2.70330 0.00047 0.00000 -0.00153 -0.00153 2.70178 R28 2.61390 0.00018 0.00000 -0.00056 -0.00056 2.61333 R29 2.05444 -0.00001 0.00000 0.00004 0.00004 2.05448 R30 2.06098 -0.00006 0.00000 -0.00003 -0.00003 2.06094 R31 2.35415 -0.00055 0.00000 0.00086 0.00086 2.35501 R32 2.35414 -0.00052 0.00000 0.00089 0.00089 2.35503 R33 4.00055 -0.00495 0.00000 0.00354 0.00257 4.00312 R34 2.63605 -0.00013 0.00000 0.00184 0.00184 2.63789 R35 2.06223 -0.00011 0.00000 0.00004 0.00004 2.06227 R36 2.05939 0.00004 0.00000 0.00016 0.00016 2.05955 R37 1.82960 -0.00124 0.00000 -0.00163 -0.00163 1.82798 R38 2.60143 -0.00545 0.00000 -0.08897 -0.08897 2.51246 R39 1.82719 -0.00056 0.00000 -0.00110 -0.00110 1.82609 A1 1.84515 0.00003 0.00000 0.00038 0.00038 1.84552 A2 1.93917 0.00000 0.00000 0.00069 0.00069 1.93986 A3 1.93925 -0.00005 0.00000 0.00007 0.00007 1.93932 A4 1.91211 0.00000 0.00000 -0.00043 -0.00043 1.91168 A5 1.91221 0.00001 0.00000 -0.00025 -0.00025 1.91196 A6 1.91469 0.00000 0.00000 -0.00045 -0.00045 1.91424 A7 2.06219 -0.00004 0.00000 -0.00066 -0.00066 2.06153 A8 2.17136 0.00020 0.00000 0.00002 0.00002 2.17139 A9 2.02656 -0.00007 0.00000 -0.00046 -0.00045 2.02612 A10 2.08526 -0.00013 0.00000 0.00043 0.00041 2.08567 A11 2.08841 -0.00019 0.00000 -0.00174 -0.00174 2.08668 A12 2.11428 0.00006 0.00000 0.00052 0.00052 2.11480 A13 2.08049 0.00013 0.00000 0.00122 0.00122 2.08171 A14 2.12397 0.00031 0.00000 0.00047 0.00050 2.12448 A15 2.06441 -0.00002 0.00000 0.00466 0.00465 2.06905 A16 2.09476 -0.00029 0.00000 -0.00516 -0.00518 2.08958 A17 2.13070 -0.00041 0.00000 -0.01196 -0.01211 2.11859 A18 2.05387 -0.00032 0.00000 0.00178 0.00171 2.05558 A19 2.09756 0.00075 0.00000 0.01138 0.01125 2.10881 A20 1.96054 0.00646 0.00000 0.01007 0.00969 1.97024 A21 1.86352 -0.00145 0.00000 -0.00755 -0.00599 1.85753 A22 1.91831 -0.00069 0.00000 0.00726 0.00753 1.92584 A23 1.91134 -0.00091 0.00000 -0.00464 -0.00601 1.90533 A24 1.92559 -0.00721 0.00000 -0.05908 -0.05955 1.86604 A25 2.07876 -0.00144 0.00000 -0.01900 -0.01903 2.05973 A26 1.94163 0.00114 0.00000 0.01278 0.01314 1.95477 A27 1.85290 -0.00084 0.00000 -0.00564 -0.00549 1.84741 A28 1.94271 -0.00018 0.00000 0.02109 0.02083 1.96354 A29 1.82111 0.00141 0.00000 0.02027 0.02019 1.84130 A30 1.79748 0.00010 0.00000 -0.03435 -0.03440 1.76308 A31 2.15403 -0.00137 0.00000 -0.01083 -0.01090 2.14313 A32 2.09191 0.00067 0.00000 0.00985 0.00980 2.10171 A33 2.03371 0.00071 0.00000 0.00247 0.00244 2.03615 A34 2.12882 -0.00037 0.00000 -0.00146 -0.00146 2.12736 A35 2.08984 0.00003 0.00000 -0.00313 -0.00316 2.08669 A36 2.06453 0.00034 0.00000 0.00459 0.00457 2.06909 A37 2.08821 -0.00004 0.00000 0.00008 0.00008 2.08829 A38 2.10831 -0.00001 0.00000 0.00040 0.00039 2.10870 A39 2.08667 0.00006 0.00000 -0.00048 -0.00049 2.08619 A40 2.09809 0.00019 0.00000 0.00045 0.00044 2.09853 A41 2.09215 -0.00007 0.00000 -0.00038 -0.00038 2.09177 A42 2.09293 -0.00012 0.00000 -0.00008 -0.00009 2.09285 A43 2.08317 -0.00018 0.00000 0.00010 0.00010 2.08326 A44 2.08943 0.00009 0.00000 -0.00053 -0.00053 2.08890 A45 2.11057 0.00009 0.00000 0.00041 0.00041 2.11098 A46 2.13438 -0.00031 0.00000 -0.00166 -0.00165 2.13273 A47 2.07248 0.00017 0.00000 0.00082 0.00081 2.07329 A48 2.07632 0.00014 0.00000 0.00085 0.00085 2.07717 A49 2.07798 -0.00011 0.00000 0.00055 0.00055 2.07853 A50 2.07830 -0.00011 0.00000 0.00016 0.00016 2.07845 A51 2.12691 0.00023 0.00000 -0.00070 -0.00070 2.12620 A52 2.12170 0.00017 0.00000 -0.00178 -0.00175 2.11995 A53 2.08563 -0.00007 0.00000 0.00183 0.00181 2.08743 A54 2.07583 -0.00010 0.00000 -0.00002 -0.00003 2.07579 A55 2.09311 0.00016 0.00000 0.00080 0.00080 2.09391 A56 2.07957 -0.00009 0.00000 -0.00046 -0.00046 2.07911 A57 2.11050 -0.00006 0.00000 -0.00034 -0.00034 2.11016 A58 1.89834 -0.00281 0.00000 -0.09047 -0.09818 1.80015 A59 1.61611 -0.00260 0.00000 -0.19997 -0.19412 1.42199 A60 1.82819 -0.00140 0.00000 -0.00066 -0.00066 1.82752 A61 3.11459 0.00251 0.00000 0.05676 0.05688 3.17147 A62 3.15169 -0.00167 0.00000 -0.07404 -0.07404 3.07764 D1 -3.13847 -0.00002 0.00000 -0.00326 -0.00326 3.14146 D2 -1.06546 0.00000 0.00000 -0.00318 -0.00318 -1.06863 D3 1.07154 -0.00003 0.00000 -0.00322 -0.00322 1.06832 D4 -0.00218 0.00002 0.00000 0.00664 0.00664 0.00446 D5 3.13728 -0.00001 0.00000 0.00391 0.00391 3.14120 D6 -3.14079 -0.00002 0.00000 0.00206 0.00205 -3.13874 D7 0.00330 -0.00005 0.00000 0.00218 0.00219 0.00550 D8 0.00300 0.00000 0.00000 0.00488 0.00486 0.00786 D9 -3.13609 -0.00003 0.00000 0.00499 0.00501 -3.13109 D10 -3.13869 0.00000 0.00000 -0.00307 -0.00309 3.14140 D11 0.00044 -0.00003 0.00000 -0.00402 -0.00401 -0.00357 D12 0.00088 -0.00002 0.00000 -0.00566 -0.00568 -0.00479 D13 3.14002 -0.00005 0.00000 -0.00661 -0.00659 3.13342 D14 0.00031 0.00003 0.00000 0.00046 0.00049 0.00079 D15 -3.13181 -0.00006 0.00000 0.00384 0.00391 -3.12790 D16 3.13945 0.00006 0.00000 0.00035 0.00034 3.13979 D17 0.00733 -0.00004 0.00000 0.00372 0.00376 0.01109 D18 -3.09956 -0.00046 0.00000 -0.03299 -0.03282 -3.13238 D19 -0.00729 -0.00005 0.00000 -0.00490 -0.00491 -0.01220 D20 0.03240 -0.00036 0.00000 -0.03637 -0.03623 -0.00383 D21 3.12466 0.00005 0.00000 -0.00828 -0.00832 3.11634 D22 -0.98600 0.00229 0.00000 -0.09565 -0.09581 -1.08180 D23 -3.08145 0.00056 0.00000 -0.09095 -0.09016 3.11157 D24 1.16504 -0.00296 0.00000 -0.15945 -0.16010 1.00493 D25 2.20613 0.00190 0.00000 -0.12413 -0.12427 2.08186 D26 0.11068 0.00017 0.00000 -0.11943 -0.11863 -0.00795 D27 -1.92602 -0.00336 0.00000 -0.18793 -0.18857 -2.11459 D28 0.01127 0.00003 0.00000 0.00409 0.00407 0.01535 D29 -3.13941 0.00011 0.00000 0.00809 0.00803 -3.13137 D30 3.10452 0.00041 0.00000 0.03094 0.03113 3.13565 D31 -0.04616 0.00049 0.00000 0.03493 0.03509 -0.01107 D32 -3.03382 -0.00147 0.00000 0.00189 0.00179 -3.03202 D33 0.95416 -0.00098 0.00000 -0.02501 -0.02499 0.92917 D34 -0.98893 -0.00117 0.00000 0.01220 0.01211 -0.97682 D35 -0.96633 0.00016 0.00000 -0.00430 -0.00363 -0.96996 D36 3.02164 0.00065 0.00000 -0.03120 -0.03041 2.99123 D37 1.07855 0.00046 0.00000 0.00602 0.00669 1.08524 D38 1.10242 0.00011 0.00000 0.02852 0.02783 1.13025 D39 -1.19279 0.00060 0.00000 0.00162 0.00105 -1.19174 D40 -3.13588 0.00041 0.00000 0.03884 0.03815 -3.09773 D41 0.97933 -0.00119 0.00000 0.33180 0.32954 1.30887 D42 -3.13246 0.00155 0.00000 0.30874 0.30686 -2.82560 D43 0.57908 -0.00084 0.00000 -0.06721 -0.06730 0.51178 D44 -2.65604 -0.00058 0.00000 -0.04727 -0.04738 -2.70341 D45 2.87382 -0.00075 0.00000 -0.04397 -0.04390 2.82992 D46 -0.36130 -0.00049 0.00000 -0.02403 -0.02398 -0.38528 D47 -1.48235 0.00001 0.00000 -0.06436 -0.06431 -1.54666 D48 1.56571 0.00027 0.00000 -0.04442 -0.04439 1.52133 D49 0.72143 0.00088 0.00000 -0.00677 -0.00727 0.71417 D50 2.93270 -0.00044 0.00000 -0.01121 -0.01142 2.92128 D51 -1.31504 -0.00061 0.00000 -0.01425 -0.01354 -1.32859 D52 3.04836 0.00021 0.00000 0.01270 0.01259 3.06096 D53 -0.09265 0.00012 0.00000 0.00163 0.00156 -0.09108 D54 -0.00258 -0.00004 0.00000 -0.00703 -0.00703 -0.00962 D55 3.13959 -0.00013 0.00000 -0.01810 -0.01806 3.12153 D56 -3.05180 -0.00010 0.00000 -0.00961 -0.00973 -3.06153 D57 0.09381 -0.00010 0.00000 -0.01338 -0.01348 0.08033 D58 0.00256 0.00003 0.00000 0.00825 0.00828 0.01084 D59 -3.13501 0.00003 0.00000 0.00448 0.00452 -3.13049 D60 0.00085 0.00003 0.00000 0.00241 0.00239 0.00324 D61 3.14122 -0.00003 0.00000 -0.00231 -0.00232 3.13891 D62 -3.14132 0.00012 0.00000 0.01333 0.01331 -3.12801 D63 -0.00094 0.00006 0.00000 0.00860 0.00860 0.00766 D64 0.00106 -0.00002 0.00000 0.00143 0.00144 0.00250 D65 3.13971 -0.00007 0.00000 -0.00423 -0.00421 3.13550 D66 -3.13934 0.00004 0.00000 0.00609 0.00609 -3.13325 D67 -0.00068 -0.00001 0.00000 0.00044 0.00043 -0.00025 D68 -0.00108 0.00001 0.00000 -0.00027 -0.00026 -0.00134 D69 3.13460 -0.00004 0.00000 -0.00394 -0.00394 3.13066 D70 -3.13974 0.00007 0.00000 0.00538 0.00540 -3.13434 D71 -0.00405 0.00002 0.00000 0.00172 0.00171 -0.00234 D72 -3.13760 0.00001 0.00000 -0.00313 -0.00313 -3.14072 D73 0.00506 -0.00000 0.00000 -0.00345 -0.00345 0.00162 D74 0.00107 -0.00005 0.00000 -0.00876 -0.00876 -0.00770 D75 -3.13946 -0.00006 0.00000 -0.00908 -0.00908 3.13465 D76 -0.00079 -0.00002 0.00000 -0.00477 -0.00480 -0.00559 D77 3.13677 -0.00002 0.00000 -0.00100 -0.00104 3.13574 D78 -3.13641 0.00003 0.00000 -0.00106 -0.00106 -3.13747 D79 0.00116 0.00003 0.00000 0.00271 0.00270 0.00386 D80 -2.17989 0.00229 0.00000 -0.22158 -0.22810 -2.40800 D81 -0.00824 -0.00000 0.00000 0.00113 0.00116 -0.00707 D82 3.13586 0.00003 0.00000 0.00210 0.00210 3.13796 D83 -3.14079 -0.00008 0.00000 -0.00285 -0.00278 3.13961 D84 0.00331 -0.00005 0.00000 -0.00188 -0.00185 0.00146 Item Value Threshold Converged? Maximum Force 0.015422 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.525499 0.001800 NO RMS Displacement 0.107819 0.001200 NO Predicted change in Energy=-4.216497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.994009 -0.970749 -0.579370 2 8 0 -6.269077 -0.245860 0.417640 3 6 0 -4.934695 -0.019134 0.208355 4 6 0 -4.225340 -0.446704 -0.925749 5 6 0 -2.859794 -0.161792 -1.033697 6 6 0 -2.172794 0.542336 -0.035607 7 6 0 -0.691310 0.858085 -0.166296 8 6 0 0.174643 -0.388839 -0.238826 9 6 0 1.624062 -0.218592 -0.224879 10 6 0 2.266462 0.871144 0.429508 11 6 0 3.644963 0.964809 0.511670 12 6 0 4.447090 -0.037394 -0.067472 13 6 0 3.850835 -1.128919 -0.730118 14 6 0 2.472073 -1.206270 -0.804185 15 1 0 2.016773 -2.050559 -1.323123 16 1 0 4.478796 -1.892237 -1.182869 17 7 0 5.871543 0.058931 0.008366 18 8 0 6.567753 -0.835409 -0.509805 19 8 0 6.382590 1.034541 0.591543 20 1 0 4.117175 1.805799 1.013312 21 1 0 1.663944 1.662320 0.872195 22 1 0 -0.160209 -1.077061 -1.026582 23 1 0 -0.415649 1.439035 0.730723 24 6 0 -2.903630 0.972264 1.082151 25 6 0 -4.265696 0.695898 1.212412 26 1 0 -4.823858 1.031428 2.086302 27 1 0 -2.400391 1.531470 1.872713 28 1 0 -2.327996 -0.490201 -1.927170 29 1 0 -4.719006 -0.994367 -1.724921 30 1 0 -8.022216 -1.033731 -0.211583 31 1 0 -6.980094 -0.441550 -1.543241 32 1 0 -6.586287 -1.984035 -0.707328 33 8 0 -0.441765 1.617382 -1.379956 34 1 0 -0.766690 2.500889 -1.157345 35 1 0 -0.101935 -1.071115 0.817978 36 8 0 -0.340274 -1.847066 1.870953 37 1 0 -1.297470 -1.803606 1.996129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430042 0.000000 3 C 2.401428 1.369591 0.000000 4 C 2.839037 2.453955 1.404348 0.000000 5 C 4.237046 3.706300 2.422449 1.399122 0.000000 6 C 5.082245 4.195977 2.828933 2.446119 1.401410 7 C 6.575658 5.715870 4.349275 3.842995 2.548501 8 C 7.200289 6.478651 5.142178 4.453657 3.145025 9 C 8.658091 7.919294 6.576075 5.895655 4.556575 10 C 9.495616 8.608326 7.259351 6.761430 5.430141 11 C 10.868508 9.988131 8.641220 8.124051 6.780063 12 C 11.490515 10.729167 9.385857 8.724403 7.371541 13 C 10.847045 10.223002 8.904937 8.107299 6.786755 14 C 9.471679 8.878229 7.569329 6.741443 5.438052 15 H 9.105676 8.656934 7.402366 6.457107 5.237568 16 H 11.525563 10.990403 9.698342 8.827098 7.541326 17 N 12.920066 12.151340 10.808370 10.152600 8.796071 18 O 13.562615 12.883786 11.553717 10.808097 9.466090 19 O 13.576657 12.717482 11.372687 10.817783 9.460141 20 H 11.563056 10.603696 9.269018 8.856144 7.532580 21 H 9.165165 8.171940 6.841784 6.508783 5.236794 22 H 6.849242 6.332057 5.043808 4.114949 2.850531 23 H 7.127287 6.099140 4.777123 4.562198 3.413161 24 C 4.823604 3.640280 2.423142 2.791425 2.401004 25 C 3.664954 2.352043 1.402484 2.424645 2.785176 26 H 3.977949 2.550403 2.154681 3.408160 3.875012 27 H 5.777122 4.499208 3.405460 3.882654 3.394909 28 H 4.880488 4.592380 3.402536 2.145845 1.090392 29 H 2.547250 2.748373 2.176042 1.087344 2.151195 30 H 1.093821 2.022414 3.276971 3.907800 5.299694 31 H 1.099679 2.094969 2.725836 2.823118 4.161102 32 H 1.099708 2.094618 2.725264 2.825803 4.160990 33 O 7.090223 6.376566 5.038585 4.333843 3.021956 34 H 7.153030 6.348345 5.058451 4.550187 3.389136 35 H 7.033017 6.234978 4.983359 4.520280 3.444032 36 O 7.144522 6.310839 5.216730 4.987614 4.198229 37 H 6.306933 5.443811 4.428305 4.353272 3.783683 6 7 8 9 10 6 C 0.000000 7 C 1.520385 0.000000 8 C 2.533544 1.519853 0.000000 9 C 3.876977 2.554136 1.459449 0.000000 10 C 4.475650 3.017212 2.531785 1.424229 0.000000 11 C 5.858694 4.390250 3.799832 2.454992 1.384120 12 C 6.645297 5.216781 4.290300 2.833214 2.414036 13 C 6.289638 4.989706 3.781994 2.458146 2.802718 14 C 5.022263 3.830856 2.503199 1.424860 2.424856 15 H 5.092472 4.139103 2.707482 2.171742 3.416199 16 H 7.175445 5.943710 4.655873 3.445046 3.889789 17 N 8.058968 6.613637 5.719814 4.262924 3.719363 18 O 8.861163 7.461898 6.414414 4.990163 4.721836 19 O 8.592449 7.116566 6.422937 4.988033 4.122555 20 H 6.500791 5.040949 4.682717 3.441931 2.153960 21 H 4.098662 2.696753 2.767605 2.177842 1.088558 22 H 2.766763 2.183335 1.098333 2.136192 3.435758 23 H 2.116338 1.103691 2.151649 2.796663 2.758070 24 C 1.402976 2.542836 3.615708 4.860705 5.212103 25 C 2.441592 3.834498 4.795765 6.131178 6.581242 26 H 3.430722 4.709798 5.692837 6.962742 7.283083 27 H 2.161451 2.744442 3.844084 4.864034 4.929339 28 H 2.160609 2.756320 3.020594 4.311650 5.340060 29 H 3.420297 4.699279 5.150043 6.564028 7.544432 30 H 6.060585 7.571209 8.222234 9.680667 10.483151 31 H 5.133335 6.567635 7.272863 8.707427 9.545350 32 H 5.129589 6.566667 6.962350 8.411859 9.370998 33 O 2.441200 1.453195 2.388944 2.995437 3.341485 34 H 2.659202 1.920070 3.174951 3.739086 3.791330 35 H 2.760487 2.244542 1.287956 2.189386 3.087489 36 O 3.564035 3.404623 2.615863 3.301978 4.032556 37 H 3.224529 3.482543 3.027161 3.997561 4.723367 11 12 13 14 15 11 C 0.000000 12 C 1.408269 0.000000 13 C 2.442973 1.409272 0.000000 14 C 2.796557 2.410334 1.382916 0.000000 15 H 3.887147 3.396459 2.136553 1.090605 0.000000 16 H 3.424828 2.164615 1.087185 2.154273 2.471092 17 N 2.455929 1.429719 2.457561 3.717173 4.591521 18 O 3.581465 2.308614 2.741592 4.122959 4.780115 19 O 2.739679 2.308572 3.582894 4.718203 5.678393 20 H 1.087149 2.162012 3.423895 3.883583 4.974144 21 H 2.130948 3.393804 3.891134 3.419376 4.327746 22 H 4.584188 4.819544 4.022320 2.644818 2.403099 23 H 4.094075 5.144239 5.189541 4.206248 4.723582 24 C 6.573399 7.508270 7.302198 6.099382 6.255651 25 C 7.946187 8.836768 8.542919 7.285770 7.310362 26 H 8.614223 9.577662 9.372814 8.160442 8.241181 27 H 6.222527 7.287911 7.275316 6.196927 6.523468 28 H 6.613716 7.040263 6.326046 4.981417 4.655815 29 H 8.876750 9.363773 8.628436 7.252880 6.829912 30 H 11.859187 12.509878 11.884750 10.512423 10.151392 31 H 10.912944 11.529171 10.883137 9.511806 9.142263 32 H 10.717281 11.222042 10.472118 9.092204 8.625327 33 O 4.550323 5.325580 5.137205 4.098167 4.416042 34 H 4.960628 5.900356 5.888936 4.935315 5.337680 35 H 4.275285 4.748288 4.245508 3.045521 3.167419 36 O 5.063241 5.472775 4.984647 3.933990 3.974821 37 H 5.856226 6.354362 5.864527 4.733711 4.697086 16 17 18 19 20 16 H 0.000000 17 N 2.676909 0.000000 18 O 2.435907 1.246216 0.000000 19 O 3.916503 1.246226 2.178065 0.000000 20 H 4.316184 2.671941 3.911674 2.429986 0.000000 21 H 4.978108 4.584861 5.674145 4.768489 2.461472 22 H 4.712675 6.224438 6.752105 7.062960 5.546896 23 H 6.222122 6.477289 7.448484 6.811684 4.556410 24 C 8.236255 8.887679 9.772876 9.299379 7.070447 25 C 9.428784 10.228346 11.075855 10.671746 8.458372 26 H 10.284682 10.938701 11.831892 11.305697 9.038420 27 H 8.269314 8.606337 9.576331 8.889830 6.579703 28 H 6.989429 8.442766 9.014569 9.194730 7.447032 29 H 9.257405 10.783016 11.353092 11.520759 9.665244 30 H 12.568044 13.938394 14.594364 14.574676 12.527095 31 H 11.555974 12.954634 13.592913 13.612401 11.607580 32 H 11.075677 12.644503 13.205572 13.378738 11.484230 33 O 6.047163 6.649365 7.477077 7.127294 5.152394 34 H 6.842173 7.168555 8.083579 7.504731 5.389530 35 H 5.065642 6.133100 6.804653 6.821593 5.110351 36 O 5.705376 6.759344 7.376469 7.425460 5.826476 37 H 6.593871 7.669093 8.311368 8.307301 6.581193 21 22 23 24 25 21 H 0.000000 22 H 3.799618 0.000000 23 H 2.096325 3.079628 0.000000 24 C 4.624174 4.021548 2.555665 0.000000 25 C 6.017504 5.001151 3.950587 1.395913 0.000000 26 H 6.630510 5.990442 4.629908 2.167740 1.089866 27 H 4.187717 4.497639 2.291699 1.091306 2.147916 28 H 5.329670 2.419662 3.800450 3.395022 3.875370 29 H 7.385462 4.612716 5.520010 3.878516 3.419125 30 H 10.112614 7.904256 8.053718 5.647804 4.373879 31 H 9.218459 6.868890 7.197183 5.050655 4.031795 32 H 9.157353 6.497615 7.201539 5.050139 4.031449 33 O 3.083539 2.732063 2.118361 3.541035 4.710834 34 H 3.275700 3.631342 2.194439 3.452326 4.595301 35 H 3.254680 1.845490 2.531183 3.477741 4.540355 36 O 4.162956 3.003505 3.479119 3.891224 4.723270 37 H 4.695300 3.310289 3.590763 3.334750 3.958800 26 27 28 29 30 26 H 0.000000 27 H 2.483718 0.000000 28 H 4.965143 4.304824 0.000000 29 H 4.317437 4.969789 2.451941 0.000000 30 H 4.446870 6.521462 5.971834 3.633585 0.000000 31 H 4.471309 6.044438 4.668167 2.334766 1.791650 32 H 4.472532 6.044594 4.674676 2.345565 1.791852 33 O 5.617920 3.797822 2.880836 5.023447 8.115216 34 H 5.398257 3.576312 3.460770 5.306577 8.125926 35 H 5.322207 3.628886 3.581710 5.271581 7.987004 36 O 5.332413 3.957094 4.496428 5.729808 8.000669 37 H 4.525590 3.514882 4.263718 5.119374 7.119615 31 32 33 34 35 31 H 0.000000 32 H 1.798081 0.000000 33 O 6.856793 7.153865 0.000000 34 H 6.885729 7.361031 0.967325 0.000000 35 H 7.299368 6.723600 3.489185 4.135579 0.000000 36 O 7.597329 6.758622 4.751959 5.315745 1.329535 37 H 6.831878 5.942459 4.881939 5.362350 1.831361 36 37 36 O 0.000000 37 H 0.966323 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.995517 -0.980190 -0.345072 2 8 0 -6.264361 -0.018691 0.420402 3 6 0 -4.925750 0.124037 0.168351 4 6 0 -4.217672 -0.608337 -0.798317 5 6 0 -2.847493 -0.382212 -0.968672 6 6 0 -2.154583 0.560128 -0.196778 7 6 0 -0.667909 0.808108 -0.396475 8 6 0 0.179445 -0.422021 -0.115888 9 6 0 1.631189 -0.273711 -0.136799 10 6 0 2.286924 0.945382 0.198241 11 6 0 3.666286 1.039772 0.263358 12 6 0 4.455870 -0.093599 -0.010958 13 6 0 3.846285 -1.317293 -0.353049 14 6 0 2.466871 -1.393772 -0.414872 15 1 0 2.001290 -2.342127 -0.685564 16 1 0 4.464745 -2.183945 -0.573036 17 7 0 5.881247 0.001002 0.047745 18 8 0 6.566273 -1.010504 -0.198524 19 8 0 6.404253 1.092533 0.344570 20 1 0 4.148807 1.979975 0.518475 21 1 0 1.694371 1.835710 0.401112 22 1 0 -0.162098 -1.295879 -0.686902 23 1 0 -0.387677 1.609678 0.308570 24 6 0 -2.884027 1.290558 0.753341 25 6 0 -4.250702 1.078740 0.942827 26 1 0 -4.807787 1.649057 1.685931 27 1 0 -2.376079 2.038929 1.363977 28 1 0 -2.316571 -0.950721 -1.732788 29 1 0 -4.715834 -1.348107 -1.420323 30 1 0 -8.026256 -0.925960 0.016981 31 1 0 -6.969137 -0.736755 -1.417143 32 1 0 -6.602552 -1.994892 -0.185964 33 8 0 -0.401293 1.200917 -1.769935 34 1 0 -0.713870 2.115798 -1.801644 35 1 0 -0.112310 -0.783575 1.085357 36 8 0 -0.367226 -1.236741 2.309007 37 1 0 -1.324227 -1.147857 2.409154 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0722211 0.0963987 0.0954249 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.8683712310 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.43D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999579 -0.029012 -0.000145 0.000440 Ang= -3.33 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25282227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1358 932. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1348 931. Error on total polarization charges = 0.02713 SCF Done: E(RB3LYP) = -1012.24617473 A.U. after 17 cycles NFock= 17 Conv=0.48D-08 -V/T= 2.0062 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 -0.000014843 0.000005978 0.000050893 2 8 -0.000033082 0.000075922 -0.000020606 3 6 -0.000006912 -0.000290174 -0.000450167 4 6 -0.000378105 0.000013383 0.000168056 5 6 0.000107343 0.000305904 0.000012821 6 6 -0.000431892 0.000728393 -0.001189611 7 6 0.001984633 -0.015550147 -0.001017896 8 6 0.001919084 0.002220543 0.000494965 9 6 -0.004344557 -0.000131761 -0.001191789 10 6 0.001172826 0.000561308 -0.000177631 11 6 -0.000817415 0.000233969 0.000155823 12 6 0.001256201 -0.000084622 0.000088540 13 6 -0.000466081 -0.000018158 -0.000267622 14 6 0.000260366 -0.000756401 0.000533424 15 1 -0.000056577 0.000031191 -0.000026747 16 1 -0.000008803 -0.000015300 0.000015945 17 7 -0.001671013 -0.000100092 -0.000087619 18 8 0.000491283 -0.000485241 -0.000300799 19 8 0.000501542 0.000536105 0.000367955 20 1 -0.000017399 0.000007795 -0.000055687 21 1 0.000839823 -0.000173217 0.000364714 22 1 0.000941717 0.001536326 -0.001298816 23 1 0.001584357 0.002625345 -0.004997255 24 6 -0.000637747 -0.000847501 0.000581134 25 6 0.000613126 0.000201904 0.000287178 26 1 -0.000031142 0.000031855 -0.000007839 27 1 -0.000045588 0.000132839 -0.000081393 28 1 -0.000154725 -0.000134089 0.000267013 29 1 0.000017538 -0.000031008 0.000046596 30 1 0.000002120 -0.000012778 -0.000001259 31 1 0.000013267 0.000017828 -0.000005824 32 1 0.000007884 0.000009783 -0.000016697 33 8 -0.002642535 0.011451951 0.010216450 34 1 0.000008854 0.003506308 -0.009184771 35 1 0.001763446 -0.004190773 0.003019969 36 8 -0.001339394 -0.001335778 0.003353869 37 1 -0.000387599 -0.000077590 0.000354683 ------------------------------------------------------------------- Cartesian Forces: Max 0.015550147 RMS 0.002536834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009371094 RMS 0.001742683 Search for a saddle point. Step number 12 out of a maximum of 195 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 --- -0.06065 -0.00812 -0.00000 0.00303 0.00398 Eigenvalues --- 0.00437 0.00441 0.00699 0.01348 0.01434 Eigenvalues --- 0.01556 0.01672 0.01704 0.01750 0.01797 Eigenvalues --- 0.01835 0.01908 0.01994 0.02046 0.02096 Eigenvalues --- 0.02126 0.02207 0.02255 0.02317 0.02385 Eigenvalues --- 0.02435 0.02553 0.02734 0.02791 0.02808 Eigenvalues --- 0.02851 0.03160 0.03225 0.03884 0.04217 Eigenvalues --- 0.05665 0.06181 0.07552 0.08309 0.08406 Eigenvalues --- 0.08667 0.10781 0.10792 0.11023 0.11152 Eigenvalues --- 0.11345 0.11580 0.11624 0.11991 0.12351 Eigenvalues --- 0.12537 0.12646 0.12968 0.13759 0.17271 Eigenvalues --- 0.17610 0.17774 0.18082 0.18379 0.18812 Eigenvalues --- 0.19316 0.19572 0.20111 0.21365 0.21843 Eigenvalues --- 0.21933 0.22841 0.25451 0.27926 0.29243 Eigenvalues --- 0.31946 0.32602 0.32656 0.33021 0.33155 Eigenvalues --- 0.34002 0.34223 0.34546 0.35464 0.35661 Eigenvalues --- 0.35733 0.35850 0.36105 0.36468 0.36480 Eigenvalues --- 0.36708 0.36770 0.37425 0.39358 0.40275 Eigenvalues --- 0.41102 0.41953 0.44197 0.44826 0.45031 Eigenvalues --- 0.45895 0.46415 0.49049 0.49873 0.50204 Eigenvalues --- 0.51593 0.52296 0.52327 0.52573 0.68008 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 D32 1 -0.82564 0.51994 -0.05734 0.05580 0.05312 D46 D39 D44 D38 D33 1 0.05300 -0.05276 -0.05001 0.04957 -0.04921 RFO step: Lambda0=8.561292838D-05 Lambda=-1.05437497D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.732 Iteration 1 RMS(Cart)= 0.12039144 RMS(Int)= 0.00480363 Iteration 2 RMS(Cart)= 0.00649358 RMS(Int)= 0.00065674 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00065638 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00065638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70239 -0.00003 0.00000 -0.00083 -0.00083 2.70156 R2 2.06702 -0.00000 0.00000 0.00012 0.00012 2.06714 R3 2.07809 0.00002 0.00000 0.00019 0.00019 2.07828 R4 2.07815 -0.00000 0.00000 0.00018 0.00018 2.07833 R5 2.58815 0.00001 0.00000 0.00207 0.00207 2.59022 R6 2.65383 -0.00030 0.00000 -0.00109 -0.00110 2.65273 R7 2.65031 0.00024 0.00000 0.00054 0.00052 2.65083 R8 2.64396 0.00027 0.00000 0.00136 0.00136 2.64532 R9 2.05478 -0.00003 0.00000 0.00007 0.00007 2.05485 R10 2.64828 -0.00004 0.00000 -0.00153 -0.00151 2.64677 R11 2.06054 -0.00025 0.00000 0.00024 0.00024 2.06078 R12 2.87311 0.00087 0.00000 -0.00045 -0.00045 2.87266 R13 2.65124 0.00042 0.00000 -0.00036 -0.00034 2.65090 R14 2.87211 0.00161 0.00000 -0.00074 -0.00074 2.87136 R15 2.08567 0.00035 0.00000 -0.00620 -0.00413 2.08154 R16 2.74614 0.00772 0.00000 -0.00334 -0.00164 2.74450 R17 2.75796 -0.00289 0.00000 -0.00137 -0.00137 2.75659 R18 2.07555 -0.00032 0.00000 0.00020 0.00020 2.07575 R19 2.43388 0.00849 0.00000 0.04964 0.04964 2.48353 R20 2.69140 0.00125 0.00000 -0.00139 -0.00139 2.69001 R21 2.69260 0.00035 0.00000 -0.00093 -0.00093 2.69166 R22 2.61561 -0.00041 0.00000 0.00060 0.00060 2.61621 R23 2.05708 -0.00044 0.00000 -0.00064 -0.00064 2.05644 R24 2.66124 0.00031 0.00000 -0.00075 -0.00075 2.66049 R25 2.05441 -0.00003 0.00000 -0.00006 -0.00006 2.05435 R26 2.66314 0.00008 0.00000 -0.00074 -0.00074 2.66240 R27 2.70178 -0.00068 0.00000 0.00167 0.00167 2.70345 R28 2.61333 -0.00032 0.00000 0.00041 0.00041 2.61374 R29 2.05448 -0.00000 0.00000 -0.00003 -0.00003 2.05445 R30 2.06094 0.00001 0.00000 0.00001 0.00001 2.06096 R31 2.35501 0.00075 0.00000 -0.00075 -0.00075 2.35426 R32 2.35503 0.00080 0.00000 -0.00069 -0.00069 2.35433 R33 4.00312 -0.00220 0.00000 -0.18158 -0.18394 3.81919 R34 2.63789 -0.00046 0.00000 -0.00040 -0.00040 2.63749 R35 2.06227 -0.00001 0.00000 -0.00005 -0.00005 2.06222 R36 2.05955 0.00002 0.00000 0.00017 0.00017 2.05972 R37 1.82798 0.00109 0.00000 0.00380 0.00380 1.83178 R38 2.51246 0.00407 0.00000 0.07836 0.07836 2.59081 R39 1.82609 0.00043 0.00000 0.00080 0.00080 1.82689 A1 1.84552 0.00002 0.00000 0.00045 0.00045 1.84597 A2 1.93986 -0.00004 0.00000 0.00031 0.00031 1.94016 A3 1.93932 0.00001 0.00000 0.00035 0.00035 1.93967 A4 1.91168 0.00001 0.00000 -0.00020 -0.00020 1.91148 A5 1.91196 0.00000 0.00000 -0.00024 -0.00024 1.91172 A6 1.91424 -0.00001 0.00000 -0.00064 -0.00064 1.91360 A7 2.06153 -0.00003 0.00000 -0.00072 -0.00072 2.06081 A8 2.17139 0.00007 0.00000 0.00056 0.00056 2.17195 A9 2.02612 -0.00003 0.00000 -0.00033 -0.00032 2.02580 A10 2.08567 -0.00004 0.00000 -0.00024 -0.00026 2.08542 A11 2.08668 0.00002 0.00000 -0.00026 -0.00026 2.08642 A12 2.11480 -0.00002 0.00000 0.00034 0.00034 2.11514 A13 2.08171 -0.00001 0.00000 -0.00008 -0.00008 2.08163 A14 2.12448 0.00013 0.00000 0.00027 0.00030 2.12478 A15 2.06905 -0.00016 0.00000 0.00143 0.00141 2.07046 A16 2.08958 0.00003 0.00000 -0.00174 -0.00176 2.08782 A17 2.11859 0.00053 0.00000 -0.00384 -0.00398 2.11461 A18 2.05558 -0.00036 0.00000 0.00004 -0.00002 2.05556 A19 2.10881 -0.00017 0.00000 0.00433 0.00418 2.11299 A20 1.97024 -0.00414 0.00000 -0.01750 -0.01786 1.95237 A21 1.85753 0.00302 0.00000 0.03960 0.03751 1.89504 A22 1.92584 -0.00127 0.00000 0.01005 0.00880 1.93463 A23 1.90533 0.00056 0.00000 0.02313 0.02486 1.93018 A24 1.86604 0.00833 0.00000 0.06906 0.06899 1.93503 A25 2.05973 0.00279 0.00000 0.00284 0.00267 2.06240 A26 1.95477 -0.00141 0.00000 -0.01688 -0.01696 1.93781 A27 1.84741 0.00035 0.00000 0.00619 0.00615 1.85356 A28 1.96354 -0.00157 0.00000 -0.01416 -0.01450 1.94904 A29 1.84130 -0.00134 0.00000 0.01359 0.01353 1.85483 A30 1.76308 0.00111 0.00000 0.01541 0.01554 1.77862 A31 2.14313 0.00303 0.00000 0.00352 0.00351 2.14665 A32 2.10171 -0.00240 0.00000 -0.00393 -0.00393 2.09778 A33 2.03615 -0.00065 0.00000 0.00058 0.00058 2.03673 A34 2.12736 0.00009 0.00000 -0.00038 -0.00038 2.12698 A35 2.08669 0.00070 0.00000 0.00106 0.00106 2.08774 A36 2.06909 -0.00079 0.00000 -0.00071 -0.00071 2.06838 A37 2.08829 0.00023 0.00000 -0.00016 -0.00016 2.08813 A38 2.10870 -0.00012 0.00000 -0.00016 -0.00016 2.10853 A39 2.08619 -0.00011 0.00000 0.00031 0.00031 2.08650 A40 2.09853 -0.00021 0.00000 0.00053 0.00053 2.09906 A41 2.09177 0.00022 0.00000 -0.00014 -0.00014 2.09163 A42 2.09285 -0.00001 0.00000 -0.00041 -0.00041 2.09244 A43 2.08326 0.00014 0.00000 -0.00058 -0.00058 2.08268 A44 2.08890 -0.00006 0.00000 0.00040 0.00040 2.08930 A45 2.11098 -0.00008 0.00000 0.00018 0.00018 2.11116 A46 2.13273 0.00040 0.00000 0.00002 0.00002 2.13275 A47 2.07329 -0.00026 0.00000 0.00013 0.00013 2.07343 A48 2.07717 -0.00014 0.00000 -0.00016 -0.00016 2.07701 A49 2.07853 -0.00001 0.00000 -0.00040 -0.00040 2.07813 A50 2.07845 0.00023 0.00000 -0.00021 -0.00021 2.07825 A51 2.12620 -0.00022 0.00000 0.00061 0.00061 2.12681 A52 2.11995 0.00025 0.00000 -0.00004 -0.00001 2.11994 A53 2.08743 -0.00012 0.00000 0.00016 0.00014 2.08758 A54 2.07579 -0.00013 0.00000 -0.00010 -0.00012 2.07567 A55 2.09391 0.00000 0.00000 0.00019 0.00019 2.09410 A56 2.07911 -0.00002 0.00000 -0.00039 -0.00039 2.07872 A57 2.11016 0.00002 0.00000 0.00019 0.00019 2.11035 A58 1.80015 0.00937 0.00000 0.17636 0.17532 1.97547 A59 1.42199 0.00755 0.00000 0.07029 0.07293 1.49492 A60 1.82752 0.00055 0.00000 -0.00533 -0.00533 1.82219 A61 3.17147 -0.00157 0.00000 -0.00255 -0.00252 3.16895 A62 3.07764 0.00308 0.00000 0.03576 0.03572 3.11336 D1 3.14146 -0.00001 0.00000 -0.00444 -0.00444 3.13703 D2 -1.06863 -0.00001 0.00000 -0.00425 -0.00425 -1.07288 D3 1.06832 -0.00003 0.00000 -0.00461 -0.00461 1.06372 D4 0.00446 -0.00004 0.00000 0.00582 0.00582 0.01027 D5 3.14120 -0.00004 0.00000 0.00351 0.00351 -3.13848 D6 -3.13874 -0.00007 0.00000 0.00231 0.00230 -3.13645 D7 0.00550 -0.00008 0.00000 0.00137 0.00138 0.00688 D8 0.00786 -0.00007 0.00000 0.00469 0.00468 0.01254 D9 -3.13109 -0.00008 0.00000 0.00375 0.00376 -3.12733 D10 3.14140 0.00005 0.00000 -0.00048 -0.00049 3.14091 D11 -0.00357 0.00000 0.00000 -0.00263 -0.00263 -0.00620 D12 -0.00479 0.00005 0.00000 -0.00267 -0.00267 -0.00747 D13 3.13342 0.00000 0.00000 -0.00482 -0.00481 3.12861 D14 0.00079 -0.00002 0.00000 -0.00322 -0.00321 -0.00241 D15 -3.12790 -0.00009 0.00000 0.00124 0.00126 -3.12664 D16 3.13979 -0.00000 0.00000 -0.00230 -0.00230 3.13749 D17 0.01109 -0.00008 0.00000 0.00215 0.00217 0.01326 D18 -3.13238 -0.00007 0.00000 -0.02875 -0.02868 3.12212 D19 -0.01220 0.00012 0.00000 -0.00033 -0.00034 -0.01254 D20 -0.00383 0.00001 0.00000 -0.03323 -0.03317 -0.03700 D21 3.11634 0.00019 0.00000 -0.00481 -0.00483 3.11152 D22 -1.08180 -0.00230 0.00000 -0.13184 -0.13136 -1.21317 D23 3.11157 -0.00256 0.00000 -0.17607 -0.17644 2.93513 D24 1.00493 0.00466 0.00000 -0.04857 -0.04867 0.95627 D25 2.08186 -0.00249 0.00000 -0.16106 -0.16059 1.92127 D26 -0.00795 -0.00274 0.00000 -0.20530 -0.20567 -0.21362 D27 -2.11459 0.00448 0.00000 -0.07779 -0.07789 -2.19248 D28 0.01535 -0.00013 0.00000 0.00242 0.00241 0.01776 D29 -3.13137 -0.00000 0.00000 0.00561 0.00559 -3.12578 D30 3.13565 0.00006 0.00000 0.03056 0.03063 -3.11691 D31 -0.01107 0.00019 0.00000 0.03375 0.03380 0.02273 D32 -3.03202 -0.00057 0.00000 -0.02702 -0.02673 -3.05875 D33 0.92917 0.00050 0.00000 0.01052 0.01078 0.93995 D34 -0.97682 -0.00036 0.00000 -0.00325 -0.00295 -0.97977 D35 -0.96996 0.00100 0.00000 0.02700 0.02589 -0.94407 D36 2.99123 0.00207 0.00000 0.06455 0.06340 3.05463 D37 1.08524 0.00122 0.00000 0.05078 0.04967 1.13491 D38 1.13025 -0.00211 0.00000 -0.07587 -0.07502 1.05523 D39 -1.19174 -0.00104 0.00000 -0.03832 -0.03752 -1.22926 D40 -3.09773 -0.00189 0.00000 -0.05209 -0.05124 3.13421 D41 1.30887 -0.00175 0.00000 0.15131 0.15313 1.46199 D42 -2.82560 -0.00226 0.00000 0.18019 0.18368 -2.64192 D43 0.51178 0.00073 0.00000 -0.02997 -0.02998 0.48180 D44 -2.70341 0.00049 0.00000 -0.02710 -0.02711 -2.73053 D45 2.82992 -0.00026 0.00000 -0.06884 -0.06873 2.76118 D46 -0.38528 -0.00050 0.00000 -0.06596 -0.06586 -0.45114 D47 -1.54666 -0.00038 0.00000 -0.04977 -0.04986 -1.59652 D48 1.52133 -0.00061 0.00000 -0.04690 -0.04699 1.47434 D49 0.71417 -0.00112 0.00000 -0.02323 -0.02330 0.69087 D50 2.92128 0.00100 0.00000 -0.01665 -0.01686 2.90442 D51 -1.32859 -0.00008 0.00000 -0.01558 -0.01530 -1.34389 D52 3.06096 -0.00021 0.00000 0.00327 0.00328 3.06424 D53 -0.09108 -0.00001 0.00000 0.00025 0.00026 -0.09083 D54 -0.00962 0.00009 0.00000 0.00069 0.00069 -0.00893 D55 3.12153 0.00029 0.00000 -0.00233 -0.00233 3.11919 D56 -3.06153 -0.00006 0.00000 -0.00457 -0.00457 -3.06609 D57 0.08033 0.00003 0.00000 -0.00316 -0.00316 0.07718 D58 0.01084 -0.00012 0.00000 -0.00173 -0.00174 0.00910 D59 -3.13049 -0.00003 0.00000 -0.00033 -0.00033 -3.13081 D60 0.00324 -0.00002 0.00000 0.00047 0.00047 0.00370 D61 3.13891 0.00002 0.00000 -0.00208 -0.00208 3.13682 D62 -3.12801 -0.00023 0.00000 0.00345 0.00345 -3.12456 D63 0.00766 -0.00019 0.00000 0.00090 0.00090 0.00856 D64 0.00250 -0.00001 0.00000 -0.00066 -0.00066 0.00184 D65 3.13550 0.00002 0.00000 -0.00341 -0.00341 3.13209 D66 -3.13325 -0.00005 0.00000 0.00186 0.00186 -3.13139 D67 -0.00025 -0.00002 0.00000 -0.00089 -0.00089 -0.00114 D68 -0.00134 -0.00003 0.00000 -0.00035 -0.00035 -0.00170 D69 3.13066 0.00003 0.00000 -0.00059 -0.00059 3.13007 D70 -3.13434 -0.00006 0.00000 0.00240 0.00240 -3.13194 D71 -0.00234 -0.00000 0.00000 0.00216 0.00216 -0.00018 D72 -3.14072 0.00000 0.00000 -0.00247 -0.00247 3.13999 D73 0.00162 0.00003 0.00000 -0.00247 -0.00247 -0.00086 D74 -0.00770 0.00003 0.00000 -0.00521 -0.00521 -0.01290 D75 3.13465 0.00005 0.00000 -0.00520 -0.00520 3.12944 D76 -0.00559 0.00009 0.00000 0.00159 0.00159 -0.00400 D77 3.13574 -0.00000 0.00000 0.00018 0.00018 3.13591 D78 -3.13747 0.00004 0.00000 0.00183 0.00183 -3.13564 D79 0.00386 -0.00006 0.00000 0.00041 0.00042 0.00427 D80 -2.40800 -0.00263 0.00000 -0.21875 -0.21354 -2.62154 D81 -0.00707 0.00005 0.00000 -0.00093 -0.00092 -0.00800 D82 3.13796 0.00010 0.00000 0.00125 0.00125 3.13921 D83 3.13961 -0.00008 0.00000 -0.00410 -0.00408 3.13554 D84 0.00146 -0.00003 0.00000 -0.00191 -0.00190 -0.00044 Item Value Threshold Converged? Maximum Force 0.009371 0.000450 NO RMS Force 0.001743 0.000300 NO Maximum Displacement 0.529506 0.001800 NO RMS Displacement 0.121675 0.001200 NO Predicted change in Energy=-5.928003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977154 -1.004589 -0.625105 2 8 0 -6.241108 -0.372295 0.424755 3 6 0 -4.917468 -0.091383 0.206021 4 6 0 -4.232948 -0.371727 -0.987039 5 6 0 -2.876049 -0.045775 -1.097239 6 6 0 -2.175789 0.559009 -0.045774 7 6 0 -0.696159 0.884493 -0.170698 8 6 0 0.159583 -0.370912 -0.191253 9 6 0 1.609973 -0.215509 -0.201056 10 6 0 2.272467 0.912933 0.359343 11 6 0 3.653210 0.995164 0.418088 12 6 0 4.435777 -0.058467 -0.091374 13 6 0 3.819110 -1.190267 -0.660313 14 6 0 2.438464 -1.255873 -0.711019 15 1 0 1.966735 -2.132021 -1.157417 16 1 0 4.432293 -1.993769 -1.060724 17 7 0 5.863008 0.027213 -0.043461 18 8 0 6.541450 -0.914202 -0.496808 19 8 0 6.392414 1.040747 0.451152 20 1 0 4.141375 1.867232 0.845892 21 1 0 1.685755 1.744878 0.743866 22 1 0 -0.179177 -1.066104 -0.971327 23 1 0 -0.408009 1.536040 0.669404 24 6 0 -2.883511 0.847015 1.130670 25 6 0 -4.234965 0.525316 1.265081 26 1 0 -4.775638 0.751225 2.184125 27 1 0 -2.370929 1.331631 1.963313 28 1 0 -2.362439 -0.257198 -2.035715 29 1 0 -4.738101 -0.836994 -1.830098 30 1 0 -7.992037 -1.136523 -0.238855 31 1 0 -7.005784 -0.373835 -1.525575 32 1 0 -6.548212 -1.986052 -0.874725 33 8 0 -0.444058 1.701743 -1.344496 34 1 0 -0.592380 2.647173 -1.190312 35 1 0 -0.132581 -1.031844 0.906471 36 8 0 -0.396677 -1.754995 2.040907 37 1 0 -1.351922 -1.670338 2.163124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429603 0.000000 3 C 2.401463 1.370686 0.000000 4 C 2.839397 2.454765 1.403764 0.000000 5 C 4.238077 3.707655 2.422387 1.399845 0.000000 6 C 5.082673 4.197087 2.828995 2.446253 1.400609 7 C 6.574649 5.716689 4.348988 3.841012 2.544758 8 C 7.177938 6.430266 5.100236 4.464035 3.184585 9 C 8.633725 7.877543 6.541299 5.897618 4.577810 10 C 9.497448 8.610287 7.261357 6.766352 5.435804 11 C 10.867010 9.988369 8.641879 8.126147 6.783140 12 C 11.464511 10.693958 9.358029 8.720501 7.380699 13 C 10.797918 10.151573 8.847930 8.100148 6.806315 14 C 9.419363 8.798049 7.503781 6.735402 5.464206 15 H 9.030372 8.542165 7.308585 6.446994 5.273386 16 H 11.460529 10.897583 9.625058 8.816057 7.563589 17 N 12.894676 12.119754 10.784014 10.147799 8.802663 18 O 13.519515 12.827187 11.509900 10.799178 9.476495 19 O 13.567869 12.712327 11.369047 10.814888 9.459516 20 H 11.577257 10.629618 9.290223 8.860128 7.528585 21 H 9.191281 8.210933 6.874859 6.519747 5.235089 22 H 6.807066 6.259187 4.978717 4.112841 2.886181 23 H 7.161299 6.142201 4.816476 4.584052 3.422628 24 C 4.823805 3.641220 2.423333 2.791237 2.400147 25 C 3.665108 2.352969 1.402760 2.424198 2.784484 26 H 3.977604 2.550546 2.154763 3.407612 3.874403 27 H 5.777123 4.499868 3.405570 3.882413 3.394020 28 H 4.883033 4.594696 3.403094 2.147473 1.090519 29 H 2.548226 2.749425 2.175750 1.087382 2.151824 30 H 1.093885 2.022419 3.277684 3.908381 5.300933 31 H 1.099780 2.094879 2.727502 2.824649 4.164830 32 H 1.099805 2.094558 2.723437 2.824731 4.159203 33 O 7.107960 6.406065 5.062687 4.333906 3.004918 34 H 7.377002 6.605585 5.306206 4.733795 3.532106 35 H 7.013890 6.162885 4.926483 4.564443 3.537485 36 O 7.139567 6.219420 5.154800 5.079258 4.349331 37 H 6.313531 5.348923 4.363080 4.462088 3.948687 6 7 8 9 10 6 C 0.000000 7 C 1.520148 0.000000 8 C 2.517912 1.519460 0.000000 9 C 3.867296 2.555224 1.458724 0.000000 10 C 4.480665 3.015708 2.532921 1.423491 0.000000 11 C 5.863670 4.390437 3.800380 2.454361 1.384437 12 C 6.640494 5.218452 4.288756 2.832289 2.413851 13 C 6.275065 4.993196 3.779351 2.457917 2.802723 14 C 5.002767 3.833925 2.499322 1.424365 2.424242 15 H 5.063388 4.142943 2.701995 2.171387 3.415520 16 H 7.156364 5.947904 4.652494 3.444812 3.889776 17 N 8.056368 6.616177 5.719213 4.262870 3.720045 18 O 8.852346 7.464894 6.412234 4.989500 4.721825 19 O 8.596110 7.117513 6.422900 4.987515 4.122952 20 H 6.512532 5.039938 4.683975 3.441207 2.154121 21 H 4.115986 2.692621 2.771320 2.177553 1.088219 22 H 2.735708 2.170969 1.098438 2.125532 3.420209 23 H 2.142688 1.101506 2.167800 2.810316 2.769359 24 C 1.402797 2.545481 3.534297 4.805606 5.213770 25 C 2.441246 3.835833 4.715526 6.071382 6.581586 26 H 3.430541 4.712228 5.590887 6.884743 7.282290 27 H 2.161355 2.749325 3.734207 4.788080 4.930431 28 H 2.158911 2.749224 3.126590 4.375816 5.346762 29 H 3.420245 4.696213 5.185591 6.583165 7.550096 30 H 6.061423 7.570930 8.187634 9.646154 10.484186 31 H 5.137009 6.574986 7.288547 8.718410 9.554822 32 H 5.126654 6.556081 6.933277 8.375239 9.366505 33 O 2.447736 1.452327 2.447498 3.033538 3.302241 34 H 2.859647 2.038976 3.266864 3.744854 3.690036 35 H 2.759036 2.269419 1.314226 2.220251 3.140981 36 O 3.588048 3.456556 2.684707 3.379801 4.131564 37 H 3.244684 3.521919 3.084842 4.059396 4.802406 11 12 13 14 15 11 C 0.000000 12 C 1.407871 0.000000 13 C 2.442658 1.408879 0.000000 14 C 2.796007 2.409771 1.383133 0.000000 15 H 3.886605 3.395915 2.136657 1.090612 0.000000 16 H 3.424555 2.164496 1.087170 2.154562 2.471323 17 N 2.456250 1.430603 2.457698 3.717451 4.591745 18 O 3.581151 2.308791 2.741182 4.122756 4.779906 19 O 2.739783 2.308904 3.582551 4.717926 5.678079 20 H 1.087117 2.161818 3.423567 3.882996 4.973563 21 H 2.130512 3.392978 3.890758 3.418737 4.327143 22 H 4.567986 4.804940 4.012287 2.637389 2.403279 23 H 4.104779 5.155919 5.202829 4.219331 4.736175 24 C 6.577116 7.475645 7.230717 6.011438 6.134728 25 C 7.947419 8.795598 8.456861 7.184168 7.168753 26 H 8.615328 9.522797 9.259045 8.028298 8.058449 27 H 6.228257 7.244678 7.180527 6.080912 6.367980 28 H 6.616464 7.073592 6.401086 5.079453 4.798763 29 H 8.878358 9.369594 8.644018 7.275361 6.861809 30 H 11.856958 12.475357 11.818787 10.441865 10.050469 31 H 10.920904 11.535411 10.890068 9.520258 9.150566 32 H 10.706448 11.179322 10.400030 9.017778 8.520889 33 O 4.515923 5.336801 5.196771 4.178243 4.532622 34 H 4.831265 5.814681 5.870953 4.964827 5.421332 35 H 4.321978 4.776301 4.253913 3.045774 3.142794 36 O 5.157373 5.547741 5.038687 3.982492 3.994639 37 H 5.933077 6.417036 5.911162 4.774883 4.717269 16 17 18 19 20 16 H 0.000000 17 N 2.676964 0.000000 18 O 2.435571 1.245821 0.000000 19 O 3.916137 1.245859 2.177766 0.000000 20 H 4.315918 2.672197 3.911468 2.430242 0.000000 21 H 4.977700 4.584724 5.673425 4.768031 2.460782 22 H 4.704701 6.210014 6.739070 7.046139 5.529369 23 H 6.235497 6.489252 7.460477 6.821928 4.564837 24 C 8.148206 8.862971 9.725249 9.302799 7.104292 25 C 9.320758 10.194579 11.013972 10.670958 8.493499 26 H 10.141501 10.893443 11.748937 11.305415 9.085673 27 H 8.153951 8.574751 9.514539 8.897608 6.629147 28 H 7.080585 8.468054 9.059753 9.193292 7.424046 29 H 9.275031 10.785287 11.358340 11.516005 9.660168 30 H 12.480959 13.905205 14.537476 14.564651 12.546670 31 H 11.561569 12.960066 13.596981 13.616909 11.614878 32 H 10.982083 12.600897 13.138909 13.355870 11.492415 33 O 6.125042 6.654008 7.507267 7.099198 5.084425 34 H 6.841233 7.060558 8.003491 7.352711 5.211801 35 H 5.062928 6.162066 6.820977 6.861378 5.164786 36 O 5.744221 6.834069 7.435357 7.512340 5.928111 37 H 6.629853 7.733428 8.363749 8.381860 6.665269 21 22 23 24 25 21 H 0.000000 22 H 3.784373 0.000000 23 H 2.105471 3.084723 0.000000 24 C 4.672684 3.923244 2.610677 0.000000 25 C 6.067448 4.897301 4.002747 1.395702 0.000000 26 H 6.694124 5.864044 4.688976 2.167737 1.089956 27 H 4.256115 4.377787 2.359881 1.091278 2.147628 28 H 5.303042 2.560056 3.788557 3.393641 3.874782 29 H 7.386290 4.644756 5.534301 3.878342 3.418942 30 H 10.145338 7.847436 8.092281 5.648633 4.374829 31 H 9.229418 6.883966 7.210838 5.053637 4.034064 32 H 9.183567 6.435856 7.245106 5.047565 4.029498 33 O 2.983156 2.805422 2.021027 3.578818 4.750247 34 H 3.121711 3.742608 2.174201 3.725159 4.878489 35 H 3.323097 1.878688 2.593470 3.338861 4.402602 36 O 4.274102 3.097649 3.565397 3.712591 4.531466 37 H 4.785967 3.400766 3.661015 3.122305 3.733539 26 27 28 29 30 26 H 0.000000 27 H 2.483597 0.000000 28 H 4.964625 4.303101 0.000000 29 H 4.317156 4.969548 2.454019 0.000000 30 H 4.447433 6.522131 5.974470 3.634539 0.000000 31 H 4.472269 6.046722 4.672740 2.334446 1.791657 32 H 4.471160 6.042448 4.675204 2.347248 1.791832 33 O 5.667207 3.845961 2.827617 5.011966 8.139422 34 H 5.699218 3.852173 3.504737 5.453049 8.365199 35 H 5.135145 3.422445 3.772109 5.360745 7.943160 36 O 5.047470 3.664826 4.767228 5.888579 7.954202 37 H 4.193595 3.176495 4.544046 5.301555 7.081355 31 32 33 34 35 31 H 0.000000 32 H 1.797838 0.000000 33 O 6.884552 7.147112 0.000000 34 H 7.097228 7.552371 0.969335 0.000000 35 H 7.320433 6.726328 3.554767 4.259469 0.000000 36 O 7.635948 6.811438 4.838619 5.464262 1.370999 37 H 6.874123 6.027407 4.949600 5.519360 1.863771 36 37 36 O 0.000000 37 H 0.966746 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976299 -0.855856 -0.656689 2 8 0 -6.236244 -0.226995 0.392414 3 6 0 -4.906128 0.027447 0.180682 4 6 0 -4.218390 -0.276996 -1.004596 5 6 0 -2.854967 0.022922 -1.107990 6 6 0 -2.151209 0.624951 -0.057280 7 6 0 -0.664983 0.922006 -0.174495 8 6 0 0.167620 -0.349027 -0.176750 9 6 0 1.620659 -0.220362 -0.177435 10 6 0 2.299805 0.901131 0.376947 11 6 0 3.681375 0.958585 0.444997 12 6 0 4.448021 -0.114130 -0.048599 13 6 0 3.814692 -1.239904 -0.611152 14 6 0 2.433469 -1.280659 -0.671324 15 1 0 1.948883 -2.152305 -1.112736 16 1 0 4.415816 -2.058375 -0.999344 17 7 0 5.876209 -0.054186 0.008926 18 8 0 6.540418 -1.012252 -0.430397 19 8 0 6.420648 0.954227 0.497655 20 1 0 4.182451 1.825669 0.867977 21 1 0 1.725785 1.747400 0.749172 22 1 0 -0.178310 -1.045440 -0.952577 23 1 0 -0.370886 1.576294 0.661405 24 6 0 -2.861885 0.937318 1.111140 25 6 0 -4.219959 0.641789 1.238743 26 1 0 -4.762924 0.886505 2.151599 27 1 0 -2.346420 1.420523 1.942824 28 1 0 -2.338654 -0.207003 -2.040614 29 1 0 -4.725996 -0.741092 -1.846826 30 1 0 -7.996170 -0.965387 -0.276625 31 1 0 -6.986881 -0.233469 -1.563352 32 1 0 -6.563733 -1.847405 -0.893742 33 8 0 -0.389504 1.723041 -1.354202 34 1 0 -0.521487 2.672488 -1.210181 35 1 0 -0.144492 -0.993783 0.925096 36 8 0 -0.429949 -1.700903 2.064453 37 1 0 -1.384321 -1.597551 2.178863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0453181 0.0966807 0.0957691 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4597017863 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.33D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.71D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.991482 -0.130238 0.000197 0.001136 Ang= -14.97 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25474188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1898 869. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2771 2565. Error on total polarization charges = 0.02714 SCF Done: E(RB3LYP) = -1012.24579137 A.U. after 17 cycles NFock= 17 Conv=0.51D-08 -V/T= 2.0063 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 -0.000065186 -0.000051146 -0.000053662 2 8 0.000321516 0.000129739 0.000001342 3 6 -0.000282366 -0.000224845 -0.000489383 4 6 -0.000448374 -0.000008701 0.000193422 5 6 0.000506715 0.000426219 -0.000128765 6 6 -0.000070334 0.000917655 -0.000539988 7 6 0.000016014 0.011961925 0.007151715 8 6 -0.002898012 0.000471985 0.001250315 9 6 0.000955640 0.000227215 0.000007433 10 6 0.000175127 -0.000223845 -0.000453486 11 6 0.000317468 -0.000044061 -0.000057754 12 6 -0.000714177 0.000004733 -0.000048933 13 6 0.000241170 0.000237243 -0.000134654 14 6 -0.000387466 -0.000046098 0.000513226 15 1 -0.000043341 0.000043044 0.000019725 16 1 -0.000013117 -0.000012034 0.000068472 17 7 0.000993063 0.000061947 0.000099113 18 8 -0.000362451 0.000280318 0.000130271 19 8 -0.000256300 -0.000364961 -0.000102635 20 1 -0.000003729 -0.000001237 -0.000008564 21 1 0.000643152 -0.000176445 0.000477760 22 1 0.000153287 -0.000171545 -0.000447178 23 1 -0.002635784 -0.007043469 0.005340455 24 6 -0.000468424 -0.000124543 0.000777480 25 6 0.000486529 0.000291372 0.000054024 26 1 0.000032881 0.000011188 -0.000012188 27 1 0.000058135 -0.000208555 -0.000071134 28 1 -0.000067764 -0.000412854 0.000321599 29 1 0.000025061 -0.000048566 0.000032417 30 1 0.000012770 0.000012768 0.000001415 31 1 -0.000000519 0.000021876 0.000008941 32 1 0.000011912 0.000037528 0.000007693 33 8 0.004899452 -0.002086320 -0.016526516 34 1 -0.003187695 -0.006289776 0.006030174 35 1 0.001507453 0.000611784 -0.000863408 36 8 0.000344773 0.001579811 -0.002409387 37 1 0.000202921 0.000210650 -0.000139359 ------------------------------------------------------------------- Cartesian Forces: Max 0.016526516 RMS 0.002506940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008615590 RMS 0.001430275 Search for a saddle point. Step number 13 out of a maximum of 195 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 --- -0.06076 -0.00375 0.00002 0.00322 0.00402 Eigenvalues --- 0.00437 0.00441 0.00700 0.01350 0.01434 Eigenvalues --- 0.01561 0.01700 0.01748 0.01787 0.01798 Eigenvalues --- 0.01835 0.01949 0.01996 0.02048 0.02099 Eigenvalues --- 0.02161 0.02229 0.02284 0.02334 0.02387 Eigenvalues --- 0.02443 0.02552 0.02734 0.02791 0.02808 Eigenvalues --- 0.02855 0.03219 0.03873 0.04178 0.04950 Eigenvalues --- 0.05671 0.06702 0.07554 0.08310 0.08406 Eigenvalues --- 0.08623 0.10780 0.10793 0.11029 0.11215 Eigenvalues --- 0.11346 0.11594 0.11635 0.12059 0.12348 Eigenvalues --- 0.12544 0.12696 0.13298 0.14155 0.17294 Eigenvalues --- 0.17608 0.17776 0.18082 0.18392 0.18827 Eigenvalues --- 0.19382 0.19595 0.20465 0.21374 0.21846 Eigenvalues --- 0.22006 0.23066 0.25492 0.27929 0.29245 Eigenvalues --- 0.31950 0.32601 0.32921 0.33130 0.33155 Eigenvalues --- 0.34004 0.34239 0.34547 0.35465 0.35662 Eigenvalues --- 0.35733 0.35850 0.36105 0.36469 0.36482 Eigenvalues --- 0.36710 0.36771 0.37425 0.39368 0.40301 Eigenvalues --- 0.41102 0.41954 0.44197 0.44826 0.45076 Eigenvalues --- 0.45895 0.46415 0.49050 0.49873 0.50225 Eigenvalues --- 0.51718 0.52297 0.52327 0.52573 0.68011 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D46 D35 1 -0.82642 0.51892 -0.05551 0.05510 0.05451 D32 D38 D39 D33 D44 1 0.05391 0.05194 -0.05088 -0.04890 -0.04832 RFO step: Lambda0=1.413800531D-06 Lambda=-4.08353545D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.967 Iteration 1 RMS(Cart)= 0.15314480 RMS(Int)= 0.01579807 Iteration 2 RMS(Cart)= 0.04773608 RMS(Int)= 0.00102107 Iteration 3 RMS(Cart)= 0.00121492 RMS(Int)= 0.00069736 Iteration 4 RMS(Cart)= 0.00000129 RMS(Int)= 0.00069736 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70156 0.00004 0.00000 -0.00013 -0.00014 2.70142 R2 2.06714 -0.00001 0.00000 0.00003 0.00003 2.06717 R3 2.07828 0.00000 0.00000 0.00017 0.00017 2.07846 R4 2.07833 -0.00003 0.00000 -0.00002 -0.00002 2.07831 R5 2.59022 -0.00031 0.00000 0.00036 0.00036 2.59058 R6 2.65273 -0.00027 0.00000 -0.00023 -0.00025 2.65248 R7 2.65083 0.00031 0.00000 0.00046 0.00044 2.65127 R8 2.64532 0.00029 0.00000 0.00052 0.00052 2.64585 R9 2.05485 -0.00002 0.00000 0.00001 0.00001 2.05487 R10 2.64677 -0.00019 0.00000 -0.00101 -0.00099 2.64577 R11 2.06078 -0.00023 0.00000 0.00031 0.00031 2.06110 R12 2.87266 -0.00021 0.00000 -0.00110 -0.00110 2.87156 R13 2.65090 0.00039 0.00000 -0.00062 -0.00060 2.65030 R14 2.87136 -0.00171 0.00000 -0.00037 -0.00037 2.87100 R15 2.08154 -0.00560 0.00000 -0.00621 -0.00473 2.07681 R16 2.74450 -0.00011 0.00000 0.03350 0.03434 2.77884 R17 2.75659 0.00153 0.00000 -0.00009 -0.00009 2.75650 R18 2.07575 0.00038 0.00000 0.00374 0.00374 2.07949 R19 2.48353 -0.00451 0.00000 -0.00592 -0.00592 2.47761 R20 2.69001 0.00039 0.00000 0.00109 0.00109 2.69110 R21 2.69166 -0.00027 0.00000 0.00149 0.00148 2.69315 R22 2.61621 0.00017 0.00000 0.00064 0.00064 2.61685 R23 2.05644 -0.00031 0.00000 -0.00014 -0.00014 2.05630 R24 2.66049 -0.00038 0.00000 -0.00097 -0.00097 2.65952 R25 2.05435 -0.00001 0.00000 0.00001 0.00001 2.05437 R26 2.66240 -0.00038 0.00000 0.00038 0.00037 2.66277 R27 2.70345 0.00038 0.00000 -0.00012 -0.00012 2.70333 R28 2.61374 0.00004 0.00000 -0.00100 -0.00100 2.61274 R29 2.05445 -0.00002 0.00000 -0.00007 -0.00007 2.05438 R30 2.06096 -0.00002 0.00000 0.00003 0.00003 2.06099 R31 2.35426 -0.00046 0.00000 -0.00004 -0.00004 2.35422 R32 2.35433 -0.00045 0.00000 -0.00003 -0.00003 2.35431 R33 3.81919 0.00562 0.00000 0.18283 0.18149 4.00068 R34 2.63749 -0.00044 0.00000 0.00021 0.00021 2.63771 R35 2.06222 -0.00012 0.00000 -0.00011 -0.00011 2.06211 R36 2.05972 -0.00002 0.00000 -0.00005 -0.00005 2.05967 R37 1.83178 -0.00469 0.00000 -0.00901 -0.00901 1.82276 R38 2.59081 -0.00316 0.00000 -0.02412 -0.02413 2.56669 R39 1.82689 -0.00020 0.00000 -0.00009 -0.00009 1.82680 A1 1.84597 -0.00001 0.00000 0.00005 0.00005 1.84602 A2 1.94016 -0.00003 0.00000 -0.00013 -0.00013 1.94003 A3 1.93967 -0.00002 0.00000 0.00031 0.00031 1.93999 A4 1.91148 0.00001 0.00000 -0.00005 -0.00005 1.91143 A5 1.91172 0.00003 0.00000 0.00003 0.00003 1.91175 A6 1.91360 0.00002 0.00000 -0.00020 -0.00020 1.91340 A7 2.06081 0.00003 0.00000 -0.00003 -0.00003 2.06078 A8 2.17195 0.00006 0.00000 0.00012 0.00013 2.17207 A9 2.02580 -0.00010 0.00000 -0.00066 -0.00065 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2.07343 -0.00023 0.00000 -0.00178 -0.00178 2.07164 A48 2.07701 -0.00011 0.00000 -0.00015 -0.00015 2.07685 A49 2.07813 -0.00016 0.00000 -0.00041 -0.00041 2.07772 A50 2.07825 -0.00001 0.00000 0.00036 0.00036 2.07861 A51 2.12681 0.00016 0.00000 0.00004 0.00004 2.12686 A52 2.11994 -0.00009 0.00000 -0.00262 -0.00258 2.11736 A53 2.08758 -0.00004 0.00000 0.00149 0.00147 2.08905 A54 2.07567 0.00013 0.00000 0.00113 0.00111 2.07678 A55 2.09410 0.00006 0.00000 0.00081 0.00082 2.09491 A56 2.07872 -0.00000 0.00000 -0.00045 -0.00045 2.07827 A57 2.11035 -0.00006 0.00000 -0.00038 -0.00039 2.10996 A58 1.97547 -0.00862 0.00000 -0.11904 -0.12276 1.85272 A59 1.49492 -0.00481 0.00000 -0.11150 -0.10892 1.38600 A60 1.82219 -0.00040 0.00000 -0.01107 -0.01107 1.81113 A61 3.16895 -0.00040 0.00000 -0.05956 -0.05934 3.10961 A62 3.11336 0.00072 0.00000 0.10952 0.10955 3.22291 D1 3.13703 -0.00000 0.00000 -0.00737 -0.00737 3.12965 D2 -1.07288 -0.00002 0.00000 -0.00747 -0.00747 -1.08035 D3 1.06372 -0.00002 0.00000 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D40 3.13421 0.00165 0.00000 0.03132 0.03079 -3.11819 D41 1.46199 -0.00115 0.00000 0.17449 0.17153 1.63353 D42 -2.64192 -0.00055 0.00000 0.12221 0.12019 -2.52173 D43 0.48180 0.00022 0.00000 -0.01925 -0.01945 0.46234 D44 -2.73053 0.00000 0.00000 -0.02834 -0.02856 -2.75909 D45 2.76118 0.00040 0.00000 -0.04114 -0.04111 2.72007 D46 -0.45114 0.00018 0.00000 -0.05023 -0.05022 -0.50136 D47 -1.59652 0.00008 0.00000 -0.02717 -0.02697 -1.62349 D48 1.47434 -0.00013 0.00000 -0.03626 -0.03607 1.43827 D49 0.69087 -0.00087 0.00000 -0.08426 -0.08527 0.60560 D50 2.90442 0.00083 0.00000 -0.07885 -0.07872 2.82570 D51 -1.34389 -0.00018 0.00000 -0.06935 -0.06847 -1.41236 D52 3.06424 -0.00019 0.00000 -0.00201 -0.00206 3.06218 D53 -0.09083 0.00007 0.00000 0.01048 0.01047 -0.08035 D54 -0.00893 0.00007 0.00000 0.00703 0.00702 -0.00191 D55 3.11919 0.00033 0.00000 0.01952 0.01955 3.13875 D56 -3.06609 -0.00002 0.00000 -0.00190 -0.00195 -3.06804 D57 0.07718 0.00003 0.00000 0.00250 0.00246 0.07964 D58 0.00910 -0.00010 0.00000 -0.00989 -0.00987 -0.00077 D59 -3.13081 -0.00005 0.00000 -0.00548 -0.00546 -3.13628 D60 0.00370 -0.00002 0.00000 -0.00098 -0.00099 0.00271 D61 3.13682 0.00008 0.00000 0.00080 0.00079 3.13761 D62 -3.12456 -0.00029 0.00000 -0.01341 -0.01340 -3.13796 D63 0.00856 -0.00019 0.00000 -0.01163 -0.01161 -0.00306 D64 0.00184 0.00001 0.00000 -0.00269 -0.00268 -0.00084 D65 3.13209 0.00010 0.00000 0.00110 0.00111 3.13320 D66 -3.13139 -0.00009 0.00000 -0.00444 -0.00444 -3.13583 D67 -0.00114 -0.00000 0.00000 -0.00065 -0.00065 -0.00178 D68 -0.00170 -0.00004 0.00000 -0.00005 -0.00005 -0.00174 D69 3.13007 0.00006 0.00000 0.00493 0.00492 3.13499 D70 -3.13194 -0.00013 0.00000 -0.00385 -0.00384 -3.13578 D71 -0.00018 -0.00003 0.00000 0.00113 0.00113 0.00095 D72 3.13999 -0.00004 0.00000 -0.00164 -0.00164 3.13835 D73 -0.00086 0.00002 0.00000 -0.00094 -0.00094 -0.00179 D74 -0.01290 0.00005 0.00000 0.00214 0.00214 -0.01076 D75 3.12944 0.00011 0.00000 0.00283 0.00283 3.13228 D76 -0.00400 0.00009 0.00000 0.00656 0.00656 0.00256 D77 3.13591 0.00004 0.00000 0.00215 0.00214 3.13805 D78 -3.13564 -0.00002 0.00000 0.00152 0.00152 -3.13412 D79 0.00427 -0.00007 0.00000 -0.00289 -0.00290 0.00138 D80 -2.62154 0.00336 0.00000 -0.10027 -0.10599 -2.72752 D81 -0.00800 0.00010 0.00000 -0.00086 -0.00084 -0.00884 D82 3.13921 0.00010 0.00000 0.00277 0.00278 -3.14120 D83 3.13554 0.00002 0.00000 -0.00308 -0.00303 3.13251 D84 -0.00044 0.00002 0.00000 0.00056 0.00059 0.00014 Item Value Threshold Converged? Maximum Force 0.008616 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.971906 0.001800 NO RMS Displacement 0.194130 0.001200 NO Predicted change in Energy=-3.331677D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.982511 -1.006633 -0.687320 2 8 0 -6.203382 -0.565930 0.427266 3 6 0 -4.898891 -0.209756 0.202006 4 6 0 -4.276039 -0.230247 -1.055697 5 6 0 -2.933351 0.150862 -1.166536 6 6 0 -2.191420 0.562459 -0.052821 7 6 0 -0.720258 0.917126 -0.190567 8 6 0 0.157041 -0.322072 -0.136662 9 6 0 1.609069 -0.187411 -0.171541 10 6 0 2.304200 0.970674 0.279679 11 6 0 3.687364 1.026144 0.316906 12 6 0 4.440977 -0.085648 -0.103386 13 6 0 3.792640 -1.250727 -0.559179 14 6 0 2.410871 -1.290006 -0.586817 15 1 0 1.914704 -2.193270 -0.943749 16 1 0 4.382915 -2.102488 -0.887711 17 7 0 5.870141 -0.029062 -0.076358 18 8 0 6.521953 -1.023363 -0.448543 19 8 0 6.427816 1.012105 0.319999 20 1 0 4.198721 1.921481 0.661472 21 1 0 1.745572 1.845252 0.606956 22 1 0 -0.184173 -1.052023 -0.886105 23 1 0 -0.461658 1.587617 0.640921 24 6 0 -2.837092 0.594028 1.191791 25 6 0 -4.172065 0.209323 1.326499 26 1 0 -4.667171 0.236915 2.297093 27 1 0 -2.290311 0.925216 2.076158 28 1 0 -2.462487 0.144605 -2.150326 29 1 0 -4.817837 -0.535114 -1.947844 30 1 0 -7.970180 -1.247005 -0.283152 31 1 0 -7.077938 -0.213497 -1.443326 32 1 0 -6.544831 -1.904681 -1.147201 33 8 0 -0.504401 1.598470 -1.475688 34 1 0 -0.567061 2.543367 -1.292301 35 1 0 -0.088299 -0.911367 1.008547 36 8 0 -0.396891 -1.421994 2.228722 37 1 0 -1.337213 -1.222209 2.330646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429532 0.000000 3 C 2.401538 1.370875 0.000000 4 C 2.839624 2.454896 1.403632 0.000000 5 C 4.238530 3.707708 2.422045 1.400121 0.000000 6 C 5.081258 4.195186 2.826951 2.445359 1.400083 7 C 6.569887 5.713653 4.345682 3.835165 2.537214 8 C 7.193403 6.390029 5.068507 4.528273 3.291630 9 C 8.645946 7.844504 6.518710 5.951307 4.662405 10 C 9.543994 8.646496 7.299587 6.820923 5.495050 11 C 10.908110 10.018669 8.675507 8.177918 6.841095 12 C 11.475420 10.668395 9.345684 8.770073 7.454324 13 C 10.778677 10.067893 8.786680 8.148097 6.897267 14 C 9.398193 8.703908 7.431138 6.786583 5.565329 15 H 8.979661 8.392333 7.188336 6.495483 5.389642 16 H 11.419893 10.777749 9.535295 8.860643 7.660489 17 N 12.904246 12.095942 10.774144 10.195320 8.872561 18 O 13.506585 12.763638 11.468255 10.844091 9.554952 19 O 13.598781 12.729842 11.393031 10.863171 9.517509 20 H 11.636710 10.697935 9.355203 8.910677 7.572526 21 H 9.272962 8.308548 6.966774 6.582698 5.282855 22 H 6.801395 6.179976 4.911412 4.177014 3.013894 23 H 7.142539 6.136025 4.807518 4.553311 3.382370 24 C 4.824694 3.641691 2.424203 2.793063 2.401535 25 C 3.665054 2.352847 1.402993 2.424642 2.784430 26 H 3.976673 2.549659 2.154669 3.407701 3.874308 27 H 5.778026 4.500498 3.406655 3.884163 3.395318 28 H 4.888389 4.598167 3.405158 2.151208 1.090686 29 H 2.548934 2.749879 2.175841 1.087389 2.152276 30 H 1.093902 2.022407 3.277816 3.908619 5.301325 31 H 1.099871 2.094797 2.730454 2.828635 4.169769 32 H 1.099793 2.094704 2.720707 2.821261 4.155528 33 O 7.026663 6.386255 5.039433 4.212583 2.844458 34 H 7.357071 6.662789 5.345783 4.637396 3.367377 35 H 7.100366 6.152354 4.927937 4.718283 3.735457 36 O 7.214307 6.139498 5.083809 5.220676 4.520540 37 H 6.404997 5.266229 4.271033 4.592168 4.082066 6 7 8 9 10 6 C 0.000000 7 C 1.519566 0.000000 8 C 2.510915 1.519266 0.000000 9 C 3.875579 2.578008 1.458676 0.000000 10 C 4.526345 3.061265 2.540634 1.424067 0.000000 11 C 5.908621 4.438079 3.806125 2.455730 1.384776 12 C 6.664180 5.258470 4.290584 2.834556 2.414202 13 C 6.273198 5.020130 3.776043 2.459448 2.802455 14 C 4.989776 3.851287 2.493850 1.425151 2.423399 15 H 5.024744 4.145464 2.691125 2.170988 3.414531 16 H 7.142889 5.970465 4.646716 3.445960 3.889496 17 N 8.083268 6.658954 5.720926 4.265075 3.720506 18 O 8.865343 7.502112 6.411021 4.991191 4.721857 19 O 8.639005 7.166914 6.427378 4.990068 4.124021 20 H 6.571990 5.092254 4.691026 3.442039 2.153836 21 H 4.192943 2.752777 2.788135 2.180920 1.088147 22 H 2.707389 2.156086 1.100418 2.115153 3.412089 23 H 2.127040 1.099001 2.152750 2.845827 2.856762 24 C 1.402480 2.548783 3.401303 4.715684 5.235141 25 C 2.439300 3.836332 4.600476 5.985234 6.604354 26 H 3.428909 4.714792 5.432187 6.757617 7.294407 27 H 2.161926 2.757385 3.527298 4.636298 4.933451 28 H 2.155831 2.733644 3.336848 4.539096 5.413744 29 H 3.419626 4.689049 5.298601 6.676920 7.612665 30 H 6.059809 7.566598 8.180995 9.638319 10.526052 31 H 5.139423 6.577827 7.352828 8.779648 9.612259 32 H 5.122171 6.542430 6.959952 8.389696 9.413235 33 O 2.438011 1.470497 2.432895 3.058909 3.371006 34 H 2.845847 1.970266 3.173415 3.667259 3.631614 35 H 2.778810 2.276100 1.311093 2.190383 3.130076 36 O 3.516224 3.380681 2.666779 3.362935 4.101161 37 H 3.097681 3.363614 3.021696 4.001539 4.719649 11 12 13 14 15 11 C 0.000000 12 C 1.407359 0.000000 13 C 2.441874 1.409077 0.000000 14 C 2.794763 2.409464 1.382603 0.000000 15 H 3.885383 3.395635 2.136100 1.090628 0.000000 16 H 3.423921 2.164759 1.087132 2.153978 2.470515 17 N 2.456142 1.430539 2.457965 3.717135 4.591475 18 O 3.580683 2.308442 2.741001 4.122040 4.779190 19 O 2.740490 2.309078 3.582948 4.717825 5.677998 20 H 1.087124 2.161541 3.423126 3.881788 4.972388 21 H 2.127351 3.390895 3.890430 3.420170 4.329314 22 H 4.555745 4.789420 3.995173 2.623064 2.389781 23 H 4.199360 5.233511 5.253141 4.247290 4.738500 24 C 6.597020 7.423593 7.100871 5.852705 5.908396 25 C 7.965996 8.735907 8.314087 7.017393 6.926416 26 H 8.622197 9.424686 9.052059 7.794043 7.728515 27 H 6.231994 7.147202 6.977250 5.839500 6.043753 28 H 6.684685 7.204221 6.603432 5.315288 5.106985 29 H 8.938963 9.451438 8.751046 7.394354 7.006054 30 H 11.892250 12.466671 11.766059 10.385581 9.952022 31 H 10.978472 11.597293 10.955685 9.588013 9.221535 32 H 10.743889 11.184204 10.374812 8.994245 8.466901 33 O 4.594763 5.401503 5.236647 4.199071 4.529054 34 H 4.794960 5.779764 5.825770 4.905153 5.358766 35 H 4.299761 4.736301 4.199359 2.989047 3.076810 36 O 5.131233 5.534394 5.035265 3.978468 4.000364 37 H 5.861451 6.372108 5.887893 4.750191 4.715887 16 17 18 19 20 16 H 0.000000 17 N 2.677542 0.000000 18 O 2.435747 1.245799 0.000000 19 O 3.916743 1.245845 2.177762 0.000000 20 H 4.315811 2.672575 3.911732 2.431549 0.000000 21 H 4.977375 4.581707 5.670701 4.764440 2.454938 22 H 4.686339 6.193291 6.720448 7.030911 5.517833 23 H 6.278812 6.574178 7.534918 6.920915 4.672368 24 C 7.982734 8.821131 9.638381 9.315220 7.179557 25 C 9.134270 10.142521 10.910193 10.677779 8.569936 26 H 9.875214 10.804580 11.589794 11.296396 9.171535 27 H 7.904648 8.493347 9.371611 8.893671 6.715759 28 H 7.314585 8.588608 9.218481 9.267823 7.445481 29 H 9.393316 10.862385 11.448892 11.575910 9.702665 30 H 12.397431 13.895346 14.494803 14.586626 12.610066 31 H 11.628764 13.021343 13.660254 13.675409 11.668391 32 H 10.932616 12.601435 13.115094 13.377215 11.547065 33 O 6.158626 6.726200 7.569590 7.184981 5.176016 34 H 6.800729 7.038002 7.980452 7.339794 5.188125 35 H 5.000632 6.120334 6.769866 6.828879 5.150148 36 O 5.746457 6.821242 7.429472 7.492975 5.895316 37 H 6.622127 7.691762 8.338460 8.326495 6.581450 21 22 23 24 25 21 H 0.000000 22 H 3.787790 0.000000 23 H 2.222475 3.062108 0.000000 24 C 4.786273 3.750349 2.633128 0.000000 25 C 6.181621 4.731796 4.017067 1.395814 0.000000 26 H 6.823972 5.647245 4.717376 2.167582 1.089929 27 H 4.392423 4.137667 2.417158 1.091219 2.148368 28 H 5.310609 2.867209 3.725139 3.392943 3.874940 29 H 7.434480 4.781770 5.493995 3.880157 3.419434 30 H 10.234754 7.811752 8.078793 5.649199 4.374648 31 H 9.289588 6.966895 7.166816 5.057738 4.036683 32 H 9.266599 6.422862 7.238681 5.045964 4.027185 33 O 3.075823 2.734094 2.117068 3.683177 4.820139 34 H 3.072916 3.638465 2.159147 3.888917 5.030102 35 H 3.335163 1.902283 2.553325 3.139373 4.246668 36 O 4.230268 3.143926 3.403390 3.330789 4.210362 37 H 4.678032 3.421395 3.393653 2.616361 3.330763 26 27 28 29 30 26 H 0.000000 27 H 2.484358 0.000000 28 H 4.964745 4.301414 0.000000 29 H 4.317200 4.971271 2.459815 0.000000 30 H 4.446296 6.522714 5.979766 3.635279 0.000000 31 H 4.472740 6.050191 4.682999 2.337955 1.791714 32 H 4.469362 6.041464 4.676683 2.345048 1.791853 33 O 5.780689 4.032165 2.530407 4.835374 8.078163 34 H 5.917295 4.115158 3.175360 5.289223 8.378035 35 H 4.893360 3.059688 4.090272 5.590201 7.994072 36 O 4.581697 3.019555 5.088908 6.146139 7.980905 37 H 3.635766 2.363175 4.818042 5.558086 7.129433 31 32 33 34 35 31 H 0.000000 32 H 1.797776 0.000000 33 O 6.818773 6.990476 0.000000 34 H 7.072103 7.452511 0.964566 0.000000 35 H 7.440011 6.879006 3.555819 4.178313 0.000000 36 O 7.718860 7.030435 4.780943 5.305719 1.358232 37 H 6.943796 6.299244 4.810195 5.281897 1.845089 36 37 36 O 0.000000 37 H 0.966700 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.984335 -0.095287 -1.079690 2 8 0 -6.202330 -0.561186 0.022565 3 6 0 -4.889221 -0.173515 0.091532 4 6 0 -4.259749 0.667761 -0.839167 5 6 0 -2.908574 0.993732 -0.670616 6 6 0 -2.164376 0.508111 0.411315 7 6 0 -0.685172 0.831027 0.540775 8 6 0 0.164993 -0.119506 -0.284982 9 6 0 1.619754 -0.026343 -0.232762 10 6 0 2.336991 0.486171 0.885660 11 6 0 3.720791 0.473627 0.936119 12 6 0 4.452757 -0.054997 -0.143438 13 6 0 3.782178 -0.570324 -1.270496 14 6 0 2.400065 -0.552718 -1.302854 15 1 0 1.886674 -0.949907 -2.179290 16 1 0 4.355903 -0.971050 -2.102430 17 7 0 5.882627 -0.060590 -0.100080 18 8 0 6.515065 -0.535469 -1.062644 19 8 0 6.460247 0.407919 0.899412 20 1 0 4.249270 0.873325 1.797972 21 1 0 1.795403 0.903647 1.732099 22 1 0 -0.187511 -0.123408 -1.327404 23 1 0 -0.417009 0.736897 1.602392 24 6 0 -2.816350 -0.315673 1.340434 25 6 0 -4.160026 -0.660872 1.186587 26 1 0 -4.659984 -1.301302 1.913110 27 1 0 -2.267665 -0.697318 2.203017 28 1 0 -2.432318 1.659174 -1.391701 29 1 0 -4.802842 1.073716 -1.689264 30 1 0 -7.979240 -0.528890 -0.942669 31 1 0 -7.058373 1.002088 -1.078133 32 1 0 -6.563408 -0.435839 -2.036972 33 8 0 -0.447368 2.206751 0.079046 34 1 0 -0.490776 2.764748 0.864630 35 1 0 -0.099508 -1.331497 0.139380 36 8 0 -0.425986 -2.537111 0.672955 37 1 0 -1.362370 -2.444653 0.894638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0482413 0.0967758 0.0957459 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1552.4784152634 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.33D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.68D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.931413 -0.363961 -0.001546 -0.000048 Ang= -42.69 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 24935067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 246. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2167 324. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2781 68. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02724 SCF Done: E(RB3LYP) = -1012.24505798 A.U. after 17 cycles NFock= 17 Conv=0.86D-08 -V/T= 2.0062 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 -0.000036116 0.000069218 -0.000017378 2 8 0.000136821 0.000005667 0.000123607 3 6 -0.000398006 -0.000169721 -0.001265175 4 6 -0.000915417 -0.000338061 0.001004672 5 6 0.000106626 0.000298858 -0.000086217 6 6 -0.000627271 -0.001150269 -0.002032295 7 6 0.000719656 -0.002979543 -0.005308876 8 6 0.000211536 -0.005823884 -0.000842477 9 6 -0.000141057 0.002290456 0.000105236 10 6 -0.000131023 -0.000251602 0.000528985 11 6 0.000006648 0.000025047 0.000015625 12 6 0.000347122 0.000185994 -0.000079410 13 6 -0.000291938 -0.000110716 0.000136351 14 6 -0.000012302 0.000043452 -0.000737896 15 1 0.000007161 -0.000019284 0.000028608 16 1 -0.000031949 -0.000004250 0.000018681 17 7 -0.000362475 -0.000011994 0.000140906 18 8 0.000101065 -0.000157889 -0.000089340 19 8 0.000096537 0.000148618 0.000033990 20 1 0.000022851 0.000008499 -0.000019542 21 1 -0.000420967 0.000151090 -0.000109948 22 1 -0.000314722 -0.001026373 0.001578480 23 1 0.001750793 0.002838354 -0.002333932 24 6 -0.001515290 0.000494862 0.000766071 25 6 0.000913648 0.000775268 0.000274671 26 1 0.000012496 0.000054786 -0.000013024 27 1 -0.000304881 0.000199000 -0.000245955 28 1 -0.000500175 -0.000434368 0.001089931 29 1 0.000014610 -0.000119460 0.000057005 30 1 0.000004832 0.000019689 0.000002336 31 1 0.000034660 -0.000005396 0.000000375 32 1 0.000014421 0.000004709 0.000017231 33 8 0.003557788 0.001670370 0.011208634 34 1 -0.001631226 0.001924167 -0.003423467 35 1 -0.003334625 0.003685673 0.000730573 36 8 0.001694530 -0.001643930 -0.000894275 37 1 0.001215637 -0.000647040 -0.000362762 ------------------------------------------------------------------- Cartesian Forces: Max 0.011208634 RMS 0.001666850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007744681 RMS 0.001299077 Search for a saddle point. Step number 14 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06075 -0.00207 0.00002 0.00274 0.00403 Eigenvalues --- 0.00437 0.00440 0.00700 0.01350 0.01435 Eigenvalues --- 0.01567 0.01700 0.01749 0.01780 0.01798 Eigenvalues --- 0.01835 0.01994 0.02038 0.02060 0.02115 Eigenvalues --- 0.02169 0.02230 0.02322 0.02385 0.02421 Eigenvalues --- 0.02557 0.02731 0.02788 0.02796 0.02844 Eigenvalues --- 0.02901 0.03220 0.03940 0.04162 0.05415 Eigenvalues --- 0.05688 0.06878 0.07559 0.08309 0.08406 Eigenvalues --- 0.08611 0.10781 0.10793 0.11034 0.11198 Eigenvalues --- 0.11346 0.11606 0.11638 0.12044 0.12367 Eigenvalues --- 0.12544 0.12689 0.13412 0.14194 0.17294 Eigenvalues --- 0.17616 0.17779 0.18082 0.18395 0.18826 Eigenvalues --- 0.19381 0.19600 0.20487 0.21378 0.21846 Eigenvalues --- 0.22008 0.23069 0.25493 0.27927 0.29243 Eigenvalues --- 0.31963 0.32606 0.32765 0.33023 0.33155 Eigenvalues --- 0.34004 0.34240 0.34547 0.35465 0.35661 Eigenvalues --- 0.35733 0.35850 0.36105 0.36475 0.36486 Eigenvalues --- 0.36709 0.36777 0.37425 0.39371 0.40318 Eigenvalues --- 0.41110 0.41953 0.44197 0.44828 0.45098 Eigenvalues --- 0.45898 0.46415 0.49049 0.49873 0.50233 Eigenvalues --- 0.51730 0.52304 0.52328 0.52573 0.68011 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 D46 1 -0.82644 0.51891 -0.05569 0.05532 0.05435 D32 D38 D39 D33 D44 1 0.05418 0.05221 -0.05125 -0.04928 -0.04853 RFO step: Lambda0=2.038274540D-08 Lambda=-4.62379073D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.14154698 RMS(Int)= 0.00916870 Iteration 2 RMS(Cart)= 0.01563101 RMS(Int)= 0.00087503 Iteration 3 RMS(Cart)= 0.00046343 RMS(Int)= 0.00085572 Iteration 4 RMS(Cart)= 0.00000226 RMS(Int)= 0.00085572 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70142 -0.00004 0.00000 0.00002 0.00002 2.70144 R2 2.06717 -0.00001 0.00000 -0.00002 -0.00002 2.06715 R3 2.07846 -0.00001 0.00000 0.00005 0.00005 2.07850 R4 2.07831 -0.00001 0.00000 -0.00001 -0.00001 2.07829 R5 2.59058 -0.00015 0.00000 -0.00031 -0.00031 2.59027 R6 2.65248 -0.00097 0.00000 -0.00225 -0.00226 2.65022 R7 2.65127 0.00024 0.00000 0.00164 0.00164 2.65291 R8 2.64585 0.00094 0.00000 0.00221 0.00220 2.64805 R9 2.05487 -0.00002 0.00000 0.00009 0.00009 2.05495 R10 2.64577 0.00003 0.00000 -0.00119 -0.00119 2.64458 R11 2.06110 -0.00120 0.00000 -0.00174 -0.00174 2.05936 R12 2.87156 0.00300 0.00000 0.00384 0.00384 2.87541 R13 2.65030 0.00120 0.00000 0.00293 0.00294 2.65324 R14 2.87100 0.00183 0.00000 0.00458 0.00458 2.87558 R15 2.07681 0.00321 0.00000 0.00236 0.00242 2.07924 R16 2.77884 -0.00227 0.00000 -0.00716 -0.00714 2.77170 R17 2.75650 -0.00059 0.00000 0.00192 0.00192 2.75842 R18 2.07949 -0.00030 0.00000 0.00029 0.00029 2.07978 R19 2.47761 -0.00100 0.00000 0.00456 0.00452 2.48212 R20 2.69110 -0.00028 0.00000 -0.00041 -0.00041 2.69069 R21 2.69315 -0.00008 0.00000 0.00047 0.00047 2.69361 R22 2.61685 0.00003 0.00000 0.00008 0.00008 2.61693 R23 2.05630 0.00030 0.00000 -0.00026 -0.00026 2.05603 R24 2.65952 0.00010 0.00000 0.00011 0.00011 2.65964 R25 2.05437 0.00001 0.00000 0.00004 0.00004 2.05441 R26 2.66277 0.00033 0.00000 0.00058 0.00058 2.66335 R27 2.70333 -0.00016 0.00000 -0.00113 -0.00113 2.70219 R28 2.61274 -0.00013 0.00000 -0.00044 -0.00044 2.61230 R29 2.05438 -0.00002 0.00000 -0.00001 -0.00001 2.05437 R30 2.06099 0.00000 0.00000 -0.00005 -0.00005 2.06093 R31 2.35422 0.00020 0.00000 0.00059 0.00059 2.35481 R32 2.35431 0.00018 0.00000 0.00052 0.00052 2.35483 R33 4.00068 -0.00327 0.00000 -0.03243 -0.03248 3.96820 R34 2.63771 -0.00080 0.00000 -0.00196 -0.00196 2.63575 R35 2.06211 -0.00029 0.00000 -0.00033 -0.00033 2.06177 R36 2.05967 -0.00002 0.00000 0.00003 0.00003 2.05970 R37 1.82276 0.00134 0.00000 0.00040 0.00040 1.82316 R38 2.56669 -0.00093 0.00000 -0.00788 -0.00785 2.55884 R39 1.82680 -0.00136 0.00000 -0.00161 -0.00161 1.82518 A1 1.84602 0.00001 0.00000 0.00011 0.00011 1.84613 A2 1.94003 -0.00003 0.00000 -0.00021 -0.00021 1.93983 A3 1.93999 -0.00003 0.00000 -0.00013 -0.00013 1.93985 A4 1.91143 0.00002 0.00000 0.00024 0.00024 1.91166 A5 1.91175 0.00002 0.00000 0.00015 0.00015 1.91190 A6 1.91340 0.00000 0.00000 -0.00014 -0.00014 1.91327 A7 2.06078 -0.00012 0.00000 -0.00055 -0.00055 2.06023 A8 2.17207 0.00029 0.00000 0.00126 0.00126 2.17333 A9 2.02514 0.00000 0.00000 -0.00052 -0.00052 2.02462 A10 2.08592 -0.00030 0.00000 -0.00077 -0.00077 2.08515 A11 2.08576 0.00029 0.00000 0.00067 0.00067 2.08643 A12 2.11548 -0.00018 0.00000 0.00015 0.00015 2.11562 A13 2.08195 -0.00011 0.00000 -0.00083 -0.00083 2.08112 A14 2.12378 0.00036 0.00000 0.00056 0.00056 2.12434 A15 2.07584 -0.00031 0.00000 0.00265 0.00264 2.07849 A16 2.08336 -0.00005 0.00000 -0.00315 -0.00315 2.08021 A17 2.10546 0.00267 0.00000 0.00217 0.00216 2.10761 A18 2.05848 -0.00124 0.00000 -0.00171 -0.00171 2.05676 A19 2.11871 -0.00142 0.00000 -0.00028 -0.00028 2.11842 A20 1.94493 0.00156 0.00000 -0.00281 -0.00281 1.94212 A21 1.87719 -0.00026 0.00000 -0.00423 -0.00426 1.87292 A22 1.90655 0.00128 0.00000 0.02425 0.02426 1.93081 A23 1.91230 0.00092 0.00000 0.01386 0.01390 1.92620 A24 1.90093 -0.00079 0.00000 -0.01063 -0.01063 1.89030 A25 2.09286 -0.00599 0.00000 -0.03642 -0.03471 2.05815 A26 1.91542 0.00132 0.00000 -0.01520 -0.01282 1.90260 A27 1.86455 0.00461 0.00000 0.08691 0.08736 1.95191 A28 1.93223 0.00277 0.00000 0.03015 0.02610 1.95833 A29 1.82209 -0.00042 0.00000 -0.02728 -0.02730 1.79478 A30 1.81183 -0.00181 0.00000 -0.03670 -0.03646 1.77537 A31 2.15724 -0.00104 0.00000 0.00164 0.00164 2.15888 A32 2.08931 0.00062 0.00000 -0.00152 -0.00153 2.08778 A33 2.03406 0.00042 0.00000 -0.00041 -0.00041 2.03364 A34 2.12781 -0.00008 0.00000 0.00008 0.00008 2.12790 A35 2.09245 -0.00028 0.00000 0.00045 0.00045 2.09290 A36 2.06292 0.00036 0.00000 -0.00053 -0.00054 2.06238 A37 2.08884 -0.00012 0.00000 0.00050 0.00050 2.08934 A38 2.10754 0.00008 0.00000 -0.00019 -0.00019 2.10734 A39 2.08678 0.00004 0.00000 -0.00030 -0.00030 2.08649 A40 2.09833 0.00000 0.00000 -0.00067 -0.00067 2.09766 A41 2.09217 0.00000 0.00000 0.00028 0.00028 2.09245 A42 2.09265 -0.00000 0.00000 0.00041 0.00041 2.09306 A43 2.08265 0.00008 0.00000 0.00009 0.00009 2.08274 A44 2.08949 -0.00002 0.00000 -0.00011 -0.00011 2.08938 A45 2.11103 -0.00007 0.00000 0.00003 0.00003 2.11106 A46 2.13467 -0.00031 0.00000 0.00042 0.00042 2.13509 A47 2.07164 0.00017 0.00000 -0.00040 -0.00040 2.07124 A48 2.07685 0.00014 0.00000 -0.00000 -0.00001 2.07685 A49 2.07772 -0.00003 0.00000 0.00023 0.00023 2.07795 A50 2.07861 0.00003 0.00000 0.00022 0.00022 2.07883 A51 2.12686 -0.00001 0.00000 -0.00045 -0.00045 2.12641 A52 2.11736 0.00073 0.00000 0.00087 0.00086 2.11822 A53 2.08905 -0.00028 0.00000 0.00007 0.00004 2.08909 A54 2.07678 -0.00045 0.00000 -0.00094 -0.00096 2.07581 A55 2.09491 0.00016 0.00000 0.00040 0.00040 2.09531 A56 2.07827 -0.00006 0.00000 -0.00037 -0.00037 2.07790 A57 2.10996 -0.00010 0.00000 -0.00006 -0.00006 2.10990 A58 1.85272 0.00396 0.00000 0.03168 0.03149 1.88421 A59 1.38600 0.00241 0.00000 0.01283 0.01304 1.39904 A60 1.81113 -0.00004 0.00000 0.01499 0.01499 1.82612 A61 3.10961 0.00585 0.00000 0.15130 0.15212 3.26173 A62 3.22291 -0.00774 0.00000 -0.22251 -0.22315 2.99976 D1 3.12965 0.00003 0.00000 -0.00159 -0.00159 3.12807 D2 -1.08035 0.00004 0.00000 -0.00135 -0.00135 -1.08170 D3 1.05611 0.00001 0.00000 -0.00176 -0.00176 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-1.45595 0.00114 0.00000 -0.15081 -0.15082 -1.60677 D23 2.73102 -0.00075 0.00000 -0.16346 -0.16349 2.56753 D24 0.64524 0.00198 0.00000 -0.14987 -0.14983 0.49541 D25 1.64934 0.00165 0.00000 -0.14515 -0.14516 1.50418 D26 -0.44687 -0.00024 0.00000 -0.15780 -0.15783 -0.60470 D27 -2.53265 0.00249 0.00000 -0.14420 -0.14416 -2.67682 D28 0.01639 -0.00009 0.00000 0.00068 0.00068 0.01706 D29 -3.12495 0.00033 0.00000 0.01278 0.01278 -3.11218 D30 -3.08985 -0.00066 0.00000 -0.00492 -0.00491 -3.09475 D31 0.05200 -0.00024 0.00000 0.00719 0.00720 0.05919 D32 -3.07802 0.00019 0.00000 -0.01917 -0.01945 -3.09748 D33 0.93994 0.00035 0.00000 -0.01378 -0.01301 0.92693 D34 -1.01370 -0.00051 0.00000 -0.00819 -0.00868 -1.02238 D35 -1.00264 0.00143 0.00000 -0.01723 -0.01753 -1.02017 D36 3.01532 0.00159 0.00000 -0.01184 -0.01109 3.00423 D37 1.06169 0.00073 0.00000 -0.00626 -0.00676 1.05492 D38 1.10067 -0.00186 0.00000 -0.04059 -0.04086 1.05981 D39 -1.16455 -0.00170 0.00000 -0.03520 -0.03442 -1.19897 D40 -3.11819 -0.00256 0.00000 -0.02962 -0.03009 3.13491 D41 1.63353 -0.00249 0.00000 0.04613 0.04622 1.67975 D42 -2.52173 -0.00028 0.00000 0.05110 0.05111 -2.47061 D43 0.46234 0.00122 0.00000 0.01483 0.01489 0.47723 D44 -2.75909 0.00123 0.00000 0.01023 0.01029 -2.74879 D45 2.72007 0.00036 0.00000 -0.01119 -0.01025 2.70982 D46 -0.50136 0.00037 0.00000 -0.01579 -0.01485 -0.51621 D47 -1.62349 -0.00076 0.00000 -0.05442 -0.05543 -1.67892 D48 1.43827 -0.00075 0.00000 -0.05902 -0.06002 1.37824 D49 0.60560 0.00291 0.00000 -0.08753 -0.08873 0.51687 D50 2.82570 -0.00094 0.00000 -0.06712 -0.07360 2.75210 D51 -1.41236 -0.00117 0.00000 -0.12645 -0.11877 -1.53113 D52 3.06218 -0.00002 0.00000 -0.00543 -0.00543 3.05674 D53 -0.08035 -0.00008 0.00000 -0.00280 -0.00280 -0.08315 D54 -0.00191 -0.00004 0.00000 -0.00092 -0.00092 -0.00283 D55 3.13875 -0.00010 0.00000 0.00172 0.00172 3.14047 D56 -3.06804 0.00014 0.00000 0.00580 0.00580 -3.06224 D57 0.07964 0.00004 0.00000 0.00267 0.00267 0.08230 D58 -0.00077 0.00009 0.00000 0.00162 0.00162 0.00086 D59 -3.13628 -0.00002 0.00000 -0.00151 -0.00151 -3.13779 D60 0.00271 -0.00002 0.00000 -0.00001 -0.00001 0.00269 D61 3.13761 -0.00001 0.00000 0.00072 0.00072 3.13833 D62 -3.13796 0.00004 0.00000 -0.00261 -0.00261 -3.14057 D63 -0.00306 0.00005 0.00000 -0.00187 -0.00187 -0.00493 D64 -0.00084 0.00003 0.00000 0.00032 0.00032 -0.00052 D65 3.13320 0.00006 0.00000 0.00326 0.00326 3.13646 D66 -3.13583 0.00002 0.00000 -0.00040 -0.00040 -3.13623 D67 -0.00178 0.00005 0.00000 0.00253 0.00253 0.00075 D68 -0.00174 0.00001 0.00000 0.00035 0.00035 -0.00139 D69 3.13499 0.00001 0.00000 0.00169 0.00169 3.13669 D70 -3.13578 -0.00001 0.00000 -0.00258 -0.00258 -3.13837 D71 0.00095 -0.00002 0.00000 -0.00124 -0.00124 -0.00029 D72 3.13835 0.00002 0.00000 -0.00329 -0.00329 3.13506 D73 -0.00179 -0.00003 0.00000 -0.00325 -0.00325 -0.00504 D74 -0.01076 0.00004 0.00000 -0.00037 -0.00037 -0.01113 D75 3.13228 -0.00001 0.00000 -0.00033 -0.00033 3.13195 D76 0.00256 -0.00007 0.00000 -0.00136 -0.00137 0.00119 D77 3.13805 0.00003 0.00000 0.00178 0.00178 3.13983 D78 -3.13412 -0.00007 0.00000 -0.00272 -0.00272 -3.13684 D79 0.00138 0.00004 0.00000 0.00042 0.00042 0.00180 D80 -2.72752 0.00058 0.00000 -0.05266 -0.05259 -2.78011 D81 -0.00884 0.00017 0.00000 0.00235 0.00235 -0.00649 D82 -3.14120 0.00019 0.00000 0.00560 0.00559 -3.13560 D83 3.13251 -0.00025 0.00000 -0.00967 -0.00967 3.12284 D84 0.00014 -0.00022 0.00000 -0.00642 -0.00642 -0.00627 Item Value Threshold Converged? Maximum Force 0.007745 0.000450 NO RMS Force 0.001299 0.000300 NO Maximum Displacement 0.765637 0.001800 NO RMS Displacement 0.149352 0.001200 NO Predicted change in Energy=-2.330105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.048099 -0.881935 -0.710555 2 8 0 -6.234061 -0.534498 0.412040 3 6 0 -4.926387 -0.195694 0.179545 4 6 0 -4.331494 -0.147068 -1.089538 5 6 0 -2.983084 0.215661 -1.207117 6 6 0 -2.206844 0.535179 -0.087371 7 6 0 -0.730456 0.872619 -0.234609 8 6 0 0.137788 -0.366844 -0.075149 9 6 0 1.586576 -0.198740 -0.133928 10 6 0 2.257363 1.004721 0.225343 11 6 0 3.639115 1.093384 0.250306 12 6 0 4.416401 -0.029509 -0.089937 13 6 0 3.792175 -1.239536 -0.453994 14 6 0 2.411759 -1.310936 -0.471349 15 1 0 1.934485 -2.249483 -0.755507 16 1 0 4.400032 -2.100755 -0.719807 17 7 0 5.843440 0.059621 -0.071540 18 8 0 6.516537 -0.946073 -0.368714 19 8 0 6.379338 1.139865 0.242627 20 1 0 4.131460 2.023010 0.524678 21 1 0 1.681147 1.888257 0.491986 22 1 0 -0.218907 -1.145741 -0.766053 23 1 0 -0.485231 1.614149 0.540390 24 6 0 -2.826102 0.497800 1.172165 25 6 0 -4.165500 0.134708 1.312113 26 1 0 -4.639972 0.113668 2.293140 27 1 0 -2.256648 0.768159 2.062673 28 1 0 -2.532646 0.266675 -2.198121 29 1 0 -4.898819 -0.381094 -1.987249 30 1 0 -8.032138 -1.126370 -0.300048 31 1 0 -7.140697 -0.038004 -1.409826 32 1 0 -6.642347 -1.756807 -1.239225 33 8 0 -0.462792 1.456039 -1.553412 34 1 0 -0.468766 2.416324 -1.460614 35 1 0 -0.042026 -0.942491 1.091701 36 8 0 -0.044024 -1.688640 2.221651 37 1 0 -0.932055 -1.578479 2.585137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429542 0.000000 3 C 2.401014 1.370713 0.000000 4 C 2.839648 2.454506 1.402438 0.000000 5 C 4.239768 3.708538 2.422492 1.401287 0.000000 6 C 5.082748 4.196677 2.828663 2.446208 1.399454 7 C 6.574010 5.717325 4.349558 3.839028 2.540020 8 C 7.232291 6.392646 5.073463 4.588220 3.370535 9 C 8.680834 7.846858 6.520504 5.994949 4.712246 10 C 9.540808 8.631822 7.283499 6.816786 5.489704 11 C 10.910623 10.007786 8.662249 8.177072 6.837251 12 C 11.512886 10.674237 9.348151 8.805605 7.487361 13 C 10.849205 10.088236 8.803653 8.221398 6.970576 14 C 9.472602 8.725448 7.450894 6.870823 5.654749 15 H 9.086200 8.427899 7.222461 6.617720 5.519364 16 H 11.512832 10.808245 9.561390 8.955061 7.753300 17 N 12.941663 12.101771 10.775778 10.227820 8.900641 18 O 13.569094 12.781108 11.480599 10.901273 9.607047 19 O 13.612211 12.725173 11.384512 10.869810 9.518974 20 H 11.616672 10.676965 9.332007 8.884623 7.542040 21 H 9.236872 8.278083 6.935414 6.541835 5.238280 22 H 6.834511 6.159838 4.894600 4.244450 3.112656 23 H 7.132078 6.138584 4.809325 4.533463 3.353926 24 C 4.824268 3.641101 2.424340 2.792375 2.401089 25 C 3.665259 2.353065 1.403861 2.423815 2.784094 26 H 3.976491 2.549466 2.155232 3.406707 3.873948 27 H 5.776816 4.499036 3.406272 3.883176 3.394773 28 H 4.890959 4.599489 3.405448 2.153136 1.089764 29 H 2.549548 2.750090 2.174886 1.087434 2.152850 30 H 1.093891 2.022489 3.277477 3.908593 5.302524 31 H 1.099897 2.094681 2.730225 2.829505 4.170273 32 H 1.099786 2.094615 2.719283 2.820231 4.157146 33 O 7.038665 6.413485 5.065080 4.213310 2.830253 34 H 7.397887 6.741870 5.420622 4.650736 3.350966 35 H 7.234422 6.242572 5.024612 4.877503 3.908414 36 O 7.635816 6.551588 5.498778 5.632301 4.901111 37 H 6.982317 5.824390 4.863502 5.206568 4.669780 6 7 8 9 10 6 C 0.000000 7 C 1.521600 0.000000 8 C 2.512189 1.521691 0.000000 9 C 3.864045 2.554718 1.459692 0.000000 10 C 4.499712 3.025900 2.542457 1.423851 0.000000 11 C 5.882249 4.401935 3.807556 2.455634 1.384819 12 C 6.647274 5.227322 4.291916 2.835221 2.414638 13 C 6.266758 4.996350 3.776196 2.459749 2.802470 14 C 4.988695 3.833728 2.493838 1.425398 2.423115 15 H 5.035012 4.137724 2.689858 2.170932 3.414112 16 H 7.141353 5.949644 4.646370 3.446222 3.889514 17 N 8.064334 6.625984 5.721569 4.265153 3.720390 18 O 8.852719 7.472919 6.411717 4.991807 4.722188 19 O 8.613772 7.130802 6.428694 4.990413 4.124226 20 H 6.539293 5.053528 4.692613 3.441856 2.153777 21 H 4.157276 2.715748 2.790892 2.180887 1.088007 22 H 2.690352 2.148928 1.100573 2.134517 3.426261 23 H 2.126549 1.100284 2.165958 2.834371 2.827098 24 C 1.404033 2.551712 3.329872 4.654329 5.195677 25 C 2.440342 3.838801 4.549103 5.940422 6.571999 26 H 3.429959 4.716974 5.354127 6.690154 7.255549 27 H 2.163204 2.760014 3.404679 4.531040 4.879349 28 H 2.152558 2.733210 3.469809 4.630928 5.418678 29 H 3.419915 4.692419 5.387369 6.747474 7.617545 30 H 6.061355 7.570654 8.208237 9.664769 10.520999 31 H 5.140071 6.580392 7.407148 8.821510 9.596071 32 H 5.123832 6.547793 7.018354 8.447747 9.432700 33 O 2.457432 1.466719 2.422573 2.992180 3.281296 34 H 2.906100 1.988617 3.167562 3.580934 3.502407 35 H 2.874049 2.351097 1.313484 2.169718 3.135188 36 O 3.867137 3.614478 2.656217 3.229151 4.066427 37 H 3.637985 3.741589 3.112835 3.954807 4.734336 11 12 13 14 15 11 C 0.000000 12 C 1.407418 0.000000 13 C 2.441717 1.409383 0.000000 14 C 2.794270 2.409589 1.382370 0.000000 15 H 3.884866 3.395758 2.135864 1.090599 0.000000 16 H 3.423833 2.164963 1.087127 2.153781 2.470286 17 N 2.455870 1.429938 2.458001 3.716814 4.591263 18 O 3.580799 2.308328 2.741449 4.122239 4.779507 19 O 2.740628 2.308930 3.583329 4.717825 5.678087 20 H 1.087147 2.161430 3.423029 3.881320 4.971898 21 H 2.126940 3.390881 3.890296 3.420036 4.329123 22 H 4.575041 4.815515 4.024296 2.652271 2.419805 23 H 4.167202 5.208158 5.237224 4.239374 4.739412 24 C 6.557712 7.370536 7.033088 5.779953 5.824661 25 C 7.934641 8.697226 8.266334 6.966417 6.867987 26 H 8.583490 9.365759 8.971009 7.707062 7.622481 27 H 6.176607 7.056882 6.852205 5.704203 5.883357 28 H 6.690955 7.267834 6.731568 5.469711 5.326110 29 H 8.948579 9.512976 8.866858 7.523770 7.190418 30 H 11.893206 12.498535 11.825857 10.446932 10.040040 31 H 10.965419 11.632226 11.040153 9.682484 9.363637 32 H 10.772685 11.251680 10.476803 9.097542 8.604577 33 O 4.495616 5.306141 5.155540 4.134012 4.484917 34 H 4.642425 5.632558 5.703877 4.813371 5.295521 35 H 4.289934 4.701847 4.144695 2.932565 3.004496 36 O 5.019101 5.290703 4.698637 3.664121 3.618357 37 H 5.786699 6.177484 5.627570 4.538147 4.452774 16 17 18 19 20 16 H 0.000000 17 N 2.677854 0.000000 18 O 2.436422 1.246110 0.000000 19 O 3.917340 1.246120 2.178003 0.000000 20 H 4.315821 2.672312 3.911802 2.431554 0.000000 21 H 4.977247 4.581065 5.670557 4.763955 2.454234 22 H 4.716862 6.219911 6.750107 7.055371 5.534678 23 H 6.265333 6.545463 7.510390 6.887373 4.634787 24 C 7.908796 8.769251 9.578308 9.274504 7.152145 25 C 9.082639 10.104406 10.867345 10.646490 8.545484 26 H 9.782800 10.746932 11.518515 11.255349 9.149376 27 H 7.764293 8.406445 9.263854 8.833515 6.689395 28 H 7.473430 8.644306 9.311562 9.281334 7.410037 29 H 9.541083 10.920636 11.543362 11.596659 9.676541 30 H 12.477358 13.928046 14.549954 14.598663 12.591739 31 H 11.743912 13.053288 13.726927 13.671478 11.621170 32 H 11.059937 12.671139 13.212543 13.422029 11.553064 33 O 6.082165 6.626801 7.475606 7.080993 5.074157 34 H 6.682663 6.879500 7.828947 7.171255 5.025750 35 H 4.935079 6.082439 6.719193 6.803752 5.151087 36 O 5.345245 6.555713 7.092415 7.292226 5.838728 37 H 6.294964 7.459801 8.037829 8.144521 6.546404 21 22 23 24 25 21 H 0.000000 22 H 3.794470 0.000000 23 H 2.184187 3.065079 0.000000 24 C 4.765638 3.640794 2.669279 0.000000 25 C 6.158801 4.640466 4.040877 1.394779 0.000000 26 H 6.808074 5.521828 4.752415 2.166626 1.089945 27 H 4.384963 3.977071 2.484142 1.091044 2.146699 28 H 5.255687 3.065799 3.675192 3.390923 3.873677 29 H 7.388674 4.896691 5.463489 3.879499 3.419006 30 H 10.201137 7.827140 8.072954 5.648730 4.374960 31 H 9.227800 7.039367 7.129388 5.056628 4.036158 32 H 9.250088 6.469766 7.241578 5.045966 4.027645 33 O 2.994484 2.729225 2.099883 3.732589 4.864894 34 H 2.951885 3.637739 2.155870 4.021106 5.153604 35 H 3.367806 1.877191 2.652693 3.135601 4.267550 36 O 4.331530 3.041661 3.732254 3.690786 4.597655 37 H 4.819581 3.453450 3.817527 3.145606 3.874373 26 27 28 29 30 26 H 0.000000 27 H 2.482279 0.000000 28 H 4.963432 4.299072 0.000000 29 H 4.316657 4.970284 2.462285 0.000000 30 H 4.446247 6.521348 5.982280 3.635901 0.000000 31 H 4.470859 6.046658 4.684909 2.340330 1.791875 32 H 4.470546 6.042544 4.680128 2.343505 1.791933 33 O 5.834959 4.094773 2.472758 4.820955 8.095354 34 H 6.065629 4.280948 3.069936 5.265763 8.432212 35 H 4.868268 2.962037 4.299790 5.777849 8.112501 36 O 4.937222 3.310112 5.436072 6.556948 8.395540 37 H 4.086229 2.744855 5.370851 6.170548 7.677231 31 32 33 34 35 31 H 0.000000 32 H 1.797704 0.000000 33 O 6.844501 6.971943 0.000000 34 H 7.109217 7.455007 0.964777 0.000000 35 H 7.580690 7.047025 3.595359 4.240054 0.000000 36 O 8.140945 7.451186 4.931072 5.530842 1.354080 37 H 7.541884 6.874953 5.153260 5.704488 1.851212 36 37 36 O 0.000000 37 H 0.965845 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.054505 -0.019379 -0.961179 2 8 0 -6.231185 -0.551668 0.079207 3 6 0 -4.916227 -0.166956 0.120883 4 6 0 -4.321914 0.730886 -0.777729 5 6 0 -2.965532 1.053343 -0.636827 6 6 0 -2.180656 0.503346 0.382950 7 6 0 -0.696958 0.825750 0.482760 8 6 0 0.142241 -0.198046 -0.267660 9 6 0 1.594493 -0.058970 -0.219456 10 6 0 2.293695 0.557332 0.856944 11 6 0 3.677173 0.582246 0.912543 12 6 0 4.427554 -0.012013 -0.119257 13 6 0 3.774740 -0.630547 -1.204435 14 6 0 2.393011 -0.648173 -1.242670 15 1 0 1.893559 -1.126821 -2.085789 16 1 0 4.361953 -1.083172 -1.999518 17 7 0 5.856309 0.017020 -0.068876 18 8 0 6.505325 -0.520035 -0.987103 19 8 0 6.417722 0.577009 0.892396 20 1 0 4.191471 1.060897 1.742169 21 1 0 1.738637 1.025084 1.667424 22 1 0 -0.233428 -0.283168 -1.298624 23 1 0 -0.433500 0.827744 1.551035 24 6 0 -2.799076 -0.379375 1.282767 25 6 0 -4.146431 -0.717613 1.157713 26 1 0 -4.620063 -1.399410 1.863975 27 1 0 -2.222361 -0.804196 2.105751 28 1 0 -2.515237 1.764154 -1.329336 29 1 0 -4.895660 1.187013 -1.581020 30 1 0 -8.043490 -0.463115 -0.814198 31 1 0 -7.128186 1.075591 -0.887801 32 1 0 -6.669982 -0.298014 -1.953163 33 8 0 -0.417332 2.151454 -0.079007 34 1 0 -0.400721 2.785204 0.648234 35 1 0 -0.049563 -1.415098 0.187571 36 8 0 -0.067636 -2.733496 0.495842 37 1 0 -0.952400 -2.888936 0.850647 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0368033 0.0971565 0.0951804 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.9877947629 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.97D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.001635 -0.001197 -0.003350 Ang= 0.45 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 24969675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 591. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 2246 1851. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 373. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2399 2282. Error on total polarization charges = 0.02719 SCF Done: E(RB3LYP) = -1012.24464842 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0062 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 0.000044694 0.000086444 0.000088087 2 8 -0.000200839 -0.000258185 0.000119715 3 6 -0.000093459 0.000254674 -0.001040352 4 6 -0.000841609 -0.000302935 0.000688787 5 6 0.000103872 -0.000285259 0.000530261 6 6 -0.001192355 0.000001906 -0.004486303 7 6 0.001586618 -0.001170772 -0.001318660 8 6 -0.002110156 0.001409757 0.000471426 9 6 0.000801018 -0.001254205 -0.000952606 10 6 -0.000493189 -0.000526542 0.000480886 11 6 0.000206167 -0.000016874 -0.000046821 12 6 -0.000622803 -0.000146280 -0.000064541 13 6 0.000379356 0.000103610 0.000173721 14 6 -0.000455934 0.000431556 -0.000642951 15 1 0.000042025 0.000074517 0.000006871 16 1 0.000016586 -0.000003765 -0.000005943 17 7 0.000754205 0.000018595 0.000022729 18 8 -0.000284585 0.000304197 0.000028381 19 8 -0.000170861 -0.000285691 -0.000069062 20 1 -0.000010785 -0.000009290 0.000021649 21 1 -0.000211894 0.000112364 -0.000145980 22 1 0.002182007 -0.000976905 0.000892244 23 1 0.001782309 0.000538082 -0.001354045 24 6 0.000053638 0.000739201 0.000652005 25 6 0.000865817 0.000545715 0.000017451 26 1 0.000090835 -0.000022070 0.000032078 27 1 0.000200807 -0.000570144 0.000171391 28 1 -0.000394527 -0.000489627 0.000613652 29 1 -0.000007768 -0.000082524 0.000049188 30 1 -0.000012579 0.000020539 -0.000007003 31 1 0.000029025 -0.000003748 -0.000015984 32 1 -0.000000234 -0.000019019 -0.000004372 33 8 0.000352499 0.000976858 0.007169299 34 1 -0.002089409 0.000631830 -0.001172749 35 1 0.002521211 -0.001831541 -0.001544374 36 8 -0.002081957 0.002389452 -0.000120287 37 1 -0.000737746 -0.000383924 0.000762210 ------------------------------------------------------------------- Cartesian Forces: Max 0.007169299 RMS 0.001123531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005488839 RMS 0.001033535 Search for a saddle point. Step number 15 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06072 -0.00567 0.00017 0.00266 0.00411 Eigenvalues --- 0.00438 0.00440 0.00702 0.01350 0.01435 Eigenvalues --- 0.01565 0.01700 0.01749 0.01797 0.01804 Eigenvalues --- 0.01835 0.01995 0.02030 0.02048 0.02106 Eigenvalues --- 0.02170 0.02245 0.02329 0.02387 0.02423 Eigenvalues --- 0.02526 0.02731 0.02790 0.02809 0.02854 Eigenvalues --- 0.03219 0.03227 0.04144 0.04746 0.05604 Eigenvalues --- 0.06770 0.06884 0.07735 0.08310 0.08406 Eigenvalues --- 0.08502 0.10782 0.10792 0.11052 0.11203 Eigenvalues --- 0.11346 0.11616 0.11642 0.12040 0.12380 Eigenvalues --- 0.12543 0.12687 0.13414 0.14395 0.17295 Eigenvalues --- 0.17624 0.17775 0.18082 0.18394 0.18826 Eigenvalues --- 0.19382 0.19595 0.20549 0.21372 0.21846 Eigenvalues --- 0.22007 0.23079 0.25493 0.27933 0.29238 Eigenvalues --- 0.31964 0.32605 0.32773 0.33025 0.33155 Eigenvalues --- 0.34004 0.34240 0.34547 0.35466 0.35664 Eigenvalues --- 0.35733 0.35850 0.36105 0.36475 0.36488 Eigenvalues --- 0.36709 0.36777 0.37425 0.39371 0.40316 Eigenvalues --- 0.41111 0.41954 0.44197 0.44833 0.45086 Eigenvalues --- 0.45900 0.46415 0.49049 0.49873 0.50228 Eigenvalues --- 0.51730 0.52318 0.52330 0.52573 0.68012 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D43 D35 1 -0.82658 0.51904 0.05594 -0.05575 0.05304 D32 D38 D39 D45 D44 1 0.05207 0.04986 -0.04965 0.04889 -0.04870 RFO step: Lambda0=9.869148053D-07 Lambda=-5.67030506D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13830412 RMS(Int)= 0.01661799 Iteration 2 RMS(Cart)= 0.05491772 RMS(Int)= 0.00105700 Iteration 3 RMS(Cart)= 0.00145866 RMS(Int)= 0.00049964 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00049964 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049964 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70144 -0.00010 0.00000 0.00045 0.00045 2.70189 R2 2.06715 0.00000 0.00000 -0.00008 -0.00008 2.06708 R3 2.07850 0.00000 0.00000 -0.00018 -0.00018 2.07833 R4 2.07829 0.00002 0.00000 -0.00010 -0.00010 2.07819 R5 2.59027 0.00020 0.00000 -0.00122 -0.00122 2.58906 R6 2.65022 -0.00068 0.00000 0.00136 0.00135 2.65158 R7 2.65291 0.00029 0.00000 -0.00075 -0.00076 2.65216 R8 2.64805 0.00083 0.00000 -0.00162 -0.00162 2.64643 R9 2.05495 -0.00002 0.00000 -0.00011 -0.00011 2.05484 R10 2.64458 -0.00010 0.00000 0.00171 0.00172 2.64630 R11 2.05936 -0.00074 0.00000 0.00035 0.00035 2.05971 R12 2.87541 0.00115 0.00000 -0.00223 -0.00223 2.87318 R13 2.65324 0.00023 0.00000 -0.00028 -0.00028 2.65296 R14 2.87558 0.00025 0.00000 -0.00318 -0.00318 2.87240 R15 2.07924 0.00189 0.00000 0.00191 0.00270 2.08194 R16 2.77170 -0.00276 0.00000 0.00010 -0.00013 2.77157 R17 2.75842 -0.00014 0.00000 -0.00061 -0.00061 2.75781 R18 2.07978 -0.00058 0.00000 -0.00194 -0.00194 2.07784 R19 2.48212 -0.00083 0.00000 -0.00662 -0.00663 2.47550 R20 2.69069 -0.00059 0.00000 0.00044 0.00044 2.69113 R21 2.69361 -0.00039 0.00000 -0.00011 -0.00011 2.69350 R22 2.61693 0.00006 0.00000 -0.00052 -0.00052 2.61641 R23 2.05603 0.00017 0.00000 0.00025 0.00025 2.05629 R24 2.65964 -0.00007 0.00000 0.00055 0.00055 2.66019 R25 2.05441 -0.00001 0.00000 -0.00002 -0.00002 2.05439 R26 2.66335 -0.00020 0.00000 -0.00019 -0.00020 2.66315 R27 2.70219 0.00030 0.00000 -0.00029 -0.00029 2.70190 R28 2.61230 0.00020 0.00000 0.00026 0.00026 2.61256 R29 2.05437 0.00001 0.00000 0.00003 0.00003 2.05440 R30 2.06093 -0.00009 0.00000 0.00002 0.00002 2.06096 R31 2.35481 -0.00041 0.00000 0.00011 0.00011 2.35492 R32 2.35483 -0.00034 0.00000 0.00011 0.00011 2.35493 R33 3.96820 -0.00270 0.00000 -0.00406 -0.00432 3.96389 R34 2.63575 -0.00077 0.00000 0.00027 0.00027 2.63602 R35 2.06177 0.00010 0.00000 0.00010 0.00010 2.06188 R36 2.05970 -0.00001 0.00000 -0.00006 -0.00006 2.05964 R37 1.82316 0.00053 0.00000 0.00233 0.00233 1.82549 R38 2.55884 -0.00057 0.00000 0.00312 0.00312 2.56196 R39 1.82518 0.00092 0.00000 0.00043 0.00043 1.82562 A1 1.84613 0.00002 0.00000 -0.00024 -0.00024 1.84589 A2 1.93983 -0.00002 0.00000 -0.00011 -0.00011 1.93972 A3 1.93985 0.00000 0.00000 -0.00027 -0.00027 1.93959 A4 1.91166 0.00000 0.00000 0.00007 0.00007 1.91174 A5 1.91190 0.00000 0.00000 0.00007 0.00007 1.91197 A6 1.91327 -0.00001 0.00000 0.00045 0.00045 1.91372 A7 2.06023 -0.00011 0.00000 0.00065 0.00065 2.06088 A8 2.17333 0.00020 0.00000 -0.00063 -0.00063 2.17270 A9 2.02462 -0.00001 0.00000 0.00051 0.00051 2.02513 A10 2.08515 -0.00019 0.00000 0.00018 0.00017 2.08532 A11 2.08643 0.00008 0.00000 0.00008 0.00008 2.08650 A12 2.11562 -0.00009 0.00000 -0.00032 -0.00032 2.11530 A13 2.08112 0.00001 0.00000 0.00026 0.00026 2.08138 A14 2.12434 -0.00002 0.00000 0.00041 0.00042 2.12476 A15 2.07849 -0.00023 0.00000 -0.00551 -0.00552 2.07297 A16 2.08021 0.00025 0.00000 0.00515 0.00514 2.08535 A17 2.10761 0.00438 0.00000 0.00555 0.00550 2.11311 A18 2.05676 -0.00034 0.00000 -0.00118 -0.00121 2.05556 A19 2.11842 -0.00404 0.00000 -0.00392 -0.00397 2.11445 A20 1.94212 -0.00107 0.00000 0.01670 0.01654 1.95866 A21 1.87292 0.00095 0.00000 -0.00045 -0.00004 1.87288 A22 1.93081 -0.00121 0.00000 -0.00673 -0.00653 1.92428 A23 1.92620 -0.00076 0.00000 -0.00462 -0.00480 1.92140 A24 1.89030 0.00326 0.00000 -0.00127 -0.00119 1.88911 A25 2.05815 0.00086 0.00000 0.00432 0.00455 2.06270 A26 1.90260 0.00227 0.00000 0.01375 0.01414 1.91675 A27 1.95191 -0.00393 0.00000 -0.04400 -0.04388 1.90803 A28 1.95833 -0.00226 0.00000 -0.00545 -0.00614 1.95218 A29 1.79478 0.00258 0.00000 0.01486 0.01457 1.80936 A30 1.77537 0.00015 0.00000 0.01596 0.01608 1.79145 A31 2.15888 -0.00097 0.00000 -0.00269 -0.00269 2.15619 A32 2.08778 0.00067 0.00000 0.00253 0.00253 2.09031 A33 2.03364 0.00030 0.00000 0.00032 0.00032 2.03396 A34 2.12790 -0.00005 0.00000 -0.00008 -0.00008 2.12782 A35 2.09290 -0.00012 0.00000 -0.00121 -0.00121 2.09170 A36 2.06238 0.00018 0.00000 0.00129 0.00129 2.06367 A37 2.08934 -0.00011 0.00000 -0.00008 -0.00008 2.08926 A38 2.10734 0.00004 0.00000 0.00020 0.00020 2.10755 A39 2.08649 0.00006 0.00000 -0.00012 -0.00012 2.08637 A40 2.09766 0.00010 0.00000 0.00005 0.00005 2.09770 A41 2.09245 -0.00002 0.00000 -0.00002 -0.00002 2.09244 A42 2.09306 -0.00008 0.00000 -0.00004 -0.00004 2.09303 A43 2.08274 -0.00010 0.00000 0.00018 0.00018 2.08291 A44 2.08938 0.00004 0.00000 -0.00007 -0.00007 2.08931 A45 2.11106 0.00006 0.00000 -0.00011 -0.00011 2.11095 A46 2.13509 -0.00013 0.00000 -0.00038 -0.00038 2.13471 A47 2.07124 0.00007 0.00000 0.00045 0.00045 2.07169 A48 2.07685 0.00006 0.00000 -0.00006 -0.00006 2.07678 A49 2.07795 -0.00010 0.00000 0.00011 0.00011 2.07806 A50 2.07883 0.00001 0.00000 -0.00004 -0.00004 2.07879 A51 2.12641 0.00008 0.00000 -0.00007 -0.00007 2.12634 A52 2.11822 0.00026 0.00000 0.00126 0.00127 2.11948 A53 2.08909 -0.00010 0.00000 -0.00131 -0.00132 2.08777 A54 2.07581 -0.00016 0.00000 0.00012 0.00010 2.07592 A55 2.09531 0.00021 0.00000 -0.00068 -0.00067 2.09464 A56 2.07790 -0.00002 0.00000 0.00045 0.00044 2.07835 A57 2.10990 -0.00019 0.00000 0.00027 0.00027 2.11017 A58 1.88421 0.00126 0.00000 0.01763 0.01316 1.89736 A59 1.39904 0.00038 0.00000 0.05092 0.05498 1.45401 A60 1.82612 0.00115 0.00000 -0.00549 -0.00549 1.82063 A61 3.26173 -0.00541 0.00000 -0.05088 -0.05076 3.21097 A62 2.99976 0.00549 0.00000 0.08567 0.08550 3.08526 D1 3.12807 0.00004 0.00000 0.00467 0.00467 3.13274 D2 -1.08170 0.00005 0.00000 0.00456 0.00456 -1.07714 D3 1.05435 0.00003 0.00000 0.00487 0.00487 1.05923 D4 0.01644 -0.00014 0.00000 -0.00445 -0.00445 0.01198 D5 -3.13907 0.00003 0.00000 -0.00002 -0.00002 -3.13909 D6 3.13979 0.00002 0.00000 0.00243 0.00242 -3.14097 D7 0.00364 -0.00001 0.00000 -0.00012 -0.00011 0.00353 D8 0.01256 -0.00016 0.00000 -0.00215 -0.00215 0.01041 D9 -3.12358 -0.00018 0.00000 -0.00470 -0.00469 -3.12828 D10 -3.13703 -0.00008 0.00000 -0.00187 -0.00188 -3.13890 D11 -0.00769 0.00003 0.00000 0.00195 0.00196 -0.00573 D12 -0.00860 0.00008 0.00000 0.00232 0.00231 -0.00629 D13 3.12074 0.00020 0.00000 0.00614 0.00615 3.12688 D14 -0.00163 0.00002 0.00000 -0.00067 -0.00067 -0.00230 D15 -3.12451 -0.00012 0.00000 -0.00403 -0.00400 -3.12851 D16 3.13462 0.00005 0.00000 0.00182 0.00182 3.13644 D17 0.01175 -0.00010 0.00000 -0.00153 -0.00152 0.01023 D18 3.09901 0.00006 0.00000 0.02024 0.02028 3.11929 D19 -0.01300 0.00019 0.00000 0.00326 0.00326 -0.00974 D20 -0.06132 0.00019 0.00000 0.02349 0.02353 -0.03780 D21 3.10986 0.00032 0.00000 0.00651 0.00651 3.11636 D22 -1.60677 -0.00072 0.00000 0.27378 0.27375 -1.33302 D23 2.56753 0.00024 0.00000 0.26980 0.26973 2.83727 D24 0.49541 0.00186 0.00000 0.27876 0.27884 0.77425 D25 1.50418 -0.00078 0.00000 0.29142 0.29140 1.79558 D26 -0.60470 0.00018 0.00000 0.28744 0.28738 -0.31732 D27 -2.67682 0.00180 0.00000 0.29639 0.29649 -2.38033 D28 0.01706 -0.00026 0.00000 -0.00308 -0.00309 0.01397 D29 -3.11218 -0.00037 0.00000 -0.00968 -0.00969 -3.12187 D30 -3.09475 -0.00028 0.00000 -0.02034 -0.02029 -3.11504 D31 0.05919 -0.00039 0.00000 -0.02694 -0.02689 0.03230 D32 -3.09748 -0.00026 0.00000 0.02270 0.02256 -3.07492 D33 0.92693 0.00003 0.00000 0.01339 0.01342 0.94035 D34 -1.02238 0.00064 0.00000 0.00974 0.00979 -1.01260 D35 -1.02017 -0.00025 0.00000 0.02982 0.03000 -0.99018 D36 3.00423 0.00003 0.00000 0.02051 0.02086 3.02509 D37 1.05492 0.00065 0.00000 0.01686 0.01722 1.07215 D38 1.05981 -0.00024 0.00000 0.02139 0.02100 1.08081 D39 -1.19897 0.00005 0.00000 0.01208 0.01186 -1.18710 D40 3.13491 0.00066 0.00000 0.00843 0.00823 -3.14005 D41 1.67975 -0.00151 0.00000 -0.20879 -0.20920 1.47054 D42 -2.47061 -0.00147 0.00000 -0.19316 -0.19360 -2.66421 D43 0.47723 -0.00114 0.00000 0.01816 0.01811 0.49535 D44 -2.74879 -0.00104 0.00000 0.02054 0.02050 -2.72829 D45 2.70982 0.00075 0.00000 0.03692 0.03706 2.74688 D46 -0.51621 0.00085 0.00000 0.03931 0.03945 -0.47676 D47 -1.67892 0.00138 0.00000 0.06065 0.06055 -1.61837 D48 1.37824 0.00148 0.00000 0.06304 0.06294 1.44118 D49 0.51687 -0.00018 0.00000 0.15357 0.15351 0.67038 D50 2.75210 0.00054 0.00000 0.13596 0.13486 2.88696 D51 -1.53113 -0.00012 0.00000 0.15207 0.15323 -1.37790 D52 3.05674 0.00008 0.00000 0.00185 0.00185 3.05859 D53 -0.08315 -0.00001 0.00000 -0.00130 -0.00130 -0.08446 D54 -0.00283 -0.00004 0.00000 -0.00058 -0.00058 -0.00340 D55 3.14047 -0.00012 0.00000 -0.00373 -0.00373 3.13674 D56 -3.06224 0.00002 0.00000 -0.00090 -0.00091 -3.06314 D57 0.08230 -0.00000 0.00000 -0.00043 -0.00044 0.08186 D58 0.00086 0.00005 0.00000 0.00116 0.00116 0.00202 D59 -3.13779 0.00003 0.00000 0.00163 0.00163 -3.13616 D60 0.00269 0.00002 0.00000 -0.00031 -0.00031 0.00238 D61 3.13833 -0.00001 0.00000 -0.00015 -0.00015 3.13819 D62 -3.14057 0.00010 0.00000 0.00278 0.00279 -3.13778 D63 -0.00493 0.00007 0.00000 0.00295 0.00295 -0.00198 D64 -0.00052 -0.00001 0.00000 0.00067 0.00067 0.00015 D65 3.13646 -0.00003 0.00000 -0.00104 -0.00104 3.13542 D66 -3.13623 0.00002 0.00000 0.00051 0.00051 -3.13572 D67 0.00075 -0.00000 0.00000 -0.00120 -0.00120 -0.00045 D68 -0.00139 0.00002 0.00000 -0.00011 -0.00011 -0.00149 D69 3.13669 -0.00002 0.00000 -0.00178 -0.00178 3.13491 D70 -3.13837 0.00004 0.00000 0.00160 0.00160 -3.13676 D71 -0.00029 0.00001 0.00000 -0.00007 -0.00007 -0.00036 D72 3.13506 0.00008 0.00000 0.00421 0.00421 3.13927 D73 -0.00504 0.00003 0.00000 0.00402 0.00402 -0.00102 D74 -0.01113 0.00005 0.00000 0.00251 0.00251 -0.00862 D75 3.13195 0.00000 0.00000 0.00232 0.00232 3.13427 D76 0.00119 -0.00004 0.00000 -0.00084 -0.00084 0.00035 D77 3.13983 -0.00002 0.00000 -0.00131 -0.00131 3.13852 D78 -3.13684 -0.00001 0.00000 0.00085 0.00085 -3.13599 D79 0.00180 0.00001 0.00000 0.00038 0.00038 0.00218 D80 -2.78011 0.00097 0.00000 0.18836 0.18629 -2.59383 D81 -0.00649 0.00013 0.00000 0.00033 0.00034 -0.00615 D82 -3.13560 0.00001 0.00000 -0.00356 -0.00356 -3.13916 D83 3.12284 0.00024 0.00000 0.00687 0.00689 3.12973 D84 -0.00627 0.00012 0.00000 0.00298 0.00299 -0.00328 Item Value Threshold Converged? Maximum Force 0.005489 0.000450 NO RMS Force 0.001034 0.000300 NO Maximum Displacement 0.887933 0.001800 NO RMS Displacement 0.187565 0.001200 NO Predicted change in Energy=-3.416436D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.013515 -0.947698 -0.665884 2 8 0 -6.254627 -0.398842 0.414446 3 6 0 -4.933360 -0.111376 0.193753 4 6 0 -4.271356 -0.305605 -1.028076 5 6 0 -2.914774 0.024067 -1.138580 6 6 0 -2.193747 0.548450 -0.058693 7 6 0 -0.714199 0.874210 -0.187159 8 6 0 0.154648 -0.372296 -0.145343 9 6 0 1.603966 -0.203510 -0.172737 10 6 0 2.271708 0.948157 0.333024 11 6 0 3.652938 1.032474 0.378416 12 6 0 4.433141 -0.042419 -0.087995 13 6 0 3.812011 -1.199540 -0.599208 14 6 0 2.431661 -1.267557 -0.635682 15 1 0 1.957001 -2.164534 -1.035136 16 1 0 4.422131 -2.022472 -0.963100 17 7 0 5.859832 0.043557 -0.049947 18 8 0 6.535520 -0.917995 -0.464435 19 8 0 6.393093 1.077006 0.397906 20 1 0 4.143134 1.922254 0.765535 21 1 0 1.692016 1.794302 0.696400 22 1 0 -0.188051 -1.091249 -0.903410 23 1 0 -0.452867 1.545747 0.646218 24 6 0 -2.879087 0.748522 1.150100 25 6 0 -4.228759 0.422464 1.283824 26 1 0 -4.752891 0.583541 2.225765 27 1 0 -2.351154 1.172884 2.005494 28 1 0 -2.416165 -0.120334 -2.096980 29 1 0 -4.793220 -0.705739 -1.894063 30 1 0 -8.021432 -1.105113 -0.271129 31 1 0 -7.055989 -0.250303 -1.515240 32 1 0 -6.593828 -1.908710 -0.997136 33 8 0 -0.455784 1.571659 -1.451219 34 1 0 -0.630413 2.513568 -1.326774 35 1 0 -0.061163 -1.013637 0.976330 36 8 0 -0.183422 -1.739859 2.114602 37 1 0 -1.124477 -1.692937 2.327943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429778 0.000000 3 C 2.401137 1.370069 0.000000 4 C 2.839525 2.454166 1.403154 0.000000 5 C 4.238803 3.707474 2.422425 1.400432 0.000000 6 C 5.083041 4.196662 2.829236 2.446543 1.400362 7 C 6.574946 5.716549 4.349459 3.840894 2.543713 8 C 7.210035 6.433729 5.105966 4.513665 3.250381 9 C 8.663602 7.882920 6.548239 5.938134 4.626409 10 C 9.529295 8.632464 7.283887 6.799721 5.469841 11 C 10.898847 10.010485 8.664122 8.158622 6.815644 12 C 11.496931 10.705507 9.370991 8.759069 7.422938 13 C 10.828660 10.149178 8.848412 8.143947 6.858409 14 C 9.450639 8.792556 7.501216 6.783049 5.523184 15 H 9.060199 8.523485 7.294018 6.499854 5.341804 16 H 11.489886 10.887009 9.618514 8.861635 7.619008 17 N 12.926138 12.131427 10.797055 10.184283 8.841902 18 O 13.550565 12.830815 11.516034 10.838878 9.521030 19 O 13.600302 12.733547 11.390455 10.847834 9.492410 20 H 11.608463 10.659465 9.319085 8.887297 7.552671 21 H 9.228253 8.248547 6.912298 6.553261 5.265302 22 H 6.831104 6.246560 4.968085 4.160067 2.955377 23 H 7.140097 6.123363 4.798500 4.561976 3.400294 24 C 4.823739 3.640316 2.423646 2.791782 2.400868 25 C 3.665184 2.352553 1.403461 2.424208 2.784478 26 H 3.977028 2.549739 2.155122 3.407336 3.874339 27 H 5.776741 4.498762 3.405806 3.882738 3.394503 28 H 4.885509 4.595500 3.403500 2.149096 1.089951 29 H 2.548859 2.749384 2.175289 1.087374 2.152191 30 H 1.093850 2.022481 3.277166 3.908357 5.301460 31 H 1.099804 2.094739 2.728646 2.827467 4.167351 32 H 1.099732 2.094594 2.721356 2.822194 4.158253 33 O 7.068787 6.402356 5.058382 4.273378 2.922228 34 H 7.291168 6.568543 5.264758 4.614479 3.383982 35 H 7.143978 6.249215 5.016454 4.716427 3.700375 36 O 7.416792 6.445804 5.376200 5.352076 4.599447 37 H 6.648245 5.626242 4.643673 4.805248 4.262635 6 7 8 9 10 6 C 0.000000 7 C 1.520422 0.000000 8 C 2.523933 1.520007 0.000000 9 C 3.873122 2.556479 1.459371 0.000000 10 C 4.500389 3.031782 2.540547 1.424083 0.000000 11 C 5.882947 4.406451 3.806013 2.455547 1.384545 12 C 6.653242 5.229259 4.291574 2.835024 2.414599 13 C 6.278276 4.995678 3.777119 2.459555 2.802533 14 C 5.002519 3.832072 2.495338 1.425339 2.423502 15 H 5.053952 4.133805 2.693015 2.171170 3.414637 16 H 7.155238 5.947667 4.647926 3.446062 3.889587 17 N 8.069395 6.627723 5.721116 4.264800 3.720162 18 O 8.860880 7.473106 6.412109 4.991572 4.722134 19 O 8.615200 7.134215 6.427581 4.990099 4.123908 20 H 6.536265 5.059616 4.690702 3.441890 2.153640 21 H 4.149876 2.723439 2.786787 2.180461 1.088140 22 H 2.724880 2.157053 1.099546 2.129152 3.426129 23 H 2.126538 1.101713 2.162066 2.821551 2.806869 24 C 1.403888 2.547704 3.483956 4.770118 5.219019 25 C 2.441209 3.836664 4.678505 6.044344 6.590633 26 H 3.430626 4.713567 5.533508 6.839729 7.284257 27 H 2.162305 2.752554 3.645919 4.720395 4.921231 28 H 2.156700 2.744672 3.237507 4.457699 5.387276 29 H 3.420355 4.695548 5.258383 6.643733 7.590026 30 H 6.061461 7.571025 8.209819 9.668033 10.513309 31 H 5.138184 6.576217 7.340625 8.763523 9.584275 32 H 5.126307 6.555207 6.973381 8.413749 9.408972 33 O 2.450837 1.466650 2.420104 3.004716 3.318357 34 H 2.813135 1.998308 3.215635 3.702265 3.691578 35 H 2.838892 2.311737 1.309978 2.179292 3.115247 36 O 3.741788 3.523235 2.663056 3.284363 4.053038 37 H 3.444298 3.617225 3.081785 3.989511 4.742273 11 12 13 14 15 11 C 0.000000 12 C 1.407711 0.000000 13 C 2.441913 1.409280 0.000000 14 C 2.794647 2.409740 1.382506 0.000000 15 H 3.885253 3.395838 2.135956 1.090612 0.000000 16 H 3.424035 2.164842 1.087144 2.153850 2.470270 17 N 2.455979 1.429786 2.457753 3.716781 4.591117 18 O 3.581062 2.308319 2.741338 4.122278 4.779372 19 O 2.740586 2.308814 3.583138 4.717862 5.678037 20 H 1.087135 2.161610 3.423122 3.881681 4.972267 21 H 2.127607 3.391546 3.890510 3.420014 4.329067 22 H 4.572360 4.808364 4.013074 2.639253 2.402196 23 H 4.146420 5.189837 5.222725 4.228291 4.732927 24 C 6.583576 7.458360 7.185110 5.954631 6.053833 25 C 7.956948 8.782170 8.416096 7.134554 7.094629 26 H 8.618132 9.493602 9.193334 7.951869 7.950348 27 H 6.222236 7.203215 7.099117 5.983885 6.240512 28 H 6.655115 7.138283 6.496013 5.191621 4.942757 29 H 8.917574 9.424840 8.716105 7.355138 6.959262 30 H 11.886215 12.501170 11.838367 10.460710 10.063559 31 H 10.950460 11.579307 10.947766 9.582480 9.226526 32 H 10.748903 11.220678 10.437564 9.055450 8.554739 33 O 4.529887 5.325900 5.159413 4.130809 4.466968 34 H 4.842356 5.805792 5.835380 4.914347 5.353915 35 H 4.282361 4.719620 4.185493 2.979467 3.073035 36 O 5.041610 5.389377 4.860061 3.824368 3.831789 37 H 5.835428 6.280770 5.760257 4.648670 4.585652 16 17 18 19 20 16 H 0.000000 17 N 2.677557 0.000000 18 O 2.436175 1.246168 0.000000 19 O 3.917115 1.246176 2.178060 0.000000 20 H 4.315887 2.672371 3.911950 2.431442 0.000000 21 H 4.977473 4.581794 5.671298 4.764844 2.455429 22 H 4.703671 6.212333 6.740113 7.050263 5.534054 23 H 6.252015 6.526208 7.492738 6.866479 4.612941 24 C 8.090229 8.849056 9.696330 9.308438 7.130016 25 C 9.266297 10.183427 10.987399 10.678811 8.520950 26 H 10.056897 10.867398 11.701282 11.305641 9.113928 27 H 8.056068 8.539351 9.457552 8.891309 6.653934 28 H 7.187914 8.526977 9.134228 9.233694 7.442484 29 H 9.355382 10.837423 11.420562 11.557027 9.687014 30 H 12.496505 13.930466 14.559438 14.594101 12.578406 31 H 11.627239 13.001995 13.648411 13.649164 11.633671 32 H 11.016598 12.641288 13.177445 13.398535 11.535409 33 O 6.078659 6.647230 7.486685 7.111333 5.117320 34 H 6.799715 7.060774 7.991862 7.373457 5.245395 35 H 4.987891 6.101564 6.752864 6.809021 5.132251 36 O 5.546462 6.662339 7.243692 7.357467 5.826675 37 H 6.457895 7.579601 8.189839 8.240842 6.577116 21 22 23 24 25 21 H 0.000000 22 H 3.797427 0.000000 23 H 2.159819 3.070052 0.000000 24 C 4.711102 3.852704 2.603077 0.000000 25 C 6.105946 4.837627 3.990697 1.394923 0.000000 26 H 6.733626 5.782250 4.680920 2.166890 1.089914 27 H 4.295010 4.273995 2.364351 1.091098 2.146937 28 H 5.324092 2.707725 3.762379 3.393042 3.874270 29 H 7.417478 4.726266 5.510070 3.878880 3.419127 30 H 10.183015 7.858869 8.071664 5.647970 4.374442 31 H 9.251992 6.946229 7.176274 5.054523 4.034923 32 H 9.232311 6.458405 7.235004 5.046861 4.028735 33 O 3.045469 2.731823 2.097599 3.649221 4.799631 34 H 3.162950 3.656450 2.204744 3.782436 4.912843 35 H 3.322125 1.885616 2.610143 3.328077 4.418800 36 O 4.244863 3.086926 3.608872 3.793272 4.661607 37 H 4.770262 3.417684 3.710571 3.229039 3.898932 26 27 28 29 30 26 H 0.000000 27 H 2.482777 0.000000 28 H 4.964056 4.301968 0.000000 29 H 4.317042 4.969854 2.456474 0.000000 30 H 4.446279 6.521069 5.976834 3.635213 0.000000 31 H 4.471541 6.046197 4.677957 2.339029 1.791812 32 H 4.470734 6.042540 4.675555 2.343887 1.791902 33 O 5.741229 3.962362 2.668884 4.918943 8.111520 34 H 5.774111 3.982762 3.274075 5.292892 8.296770 35 H 5.111201 3.329281 3.973570 5.543133 8.057941 36 O 5.127435 3.632497 5.034424 6.195889 8.217604 37 H 4.284645 3.133950 4.870471 5.679751 7.393829 31 32 33 34 35 31 H 0.000000 32 H 1.797871 0.000000 33 O 6.847361 7.070696 0.000000 34 H 6.997323 7.431522 0.966009 0.000000 35 H 7.464462 6.882691 3.568259 4.250824 0.000000 36 O 7.913704 7.127744 4.873953 5.489491 1.355732 37 H 7.213466 6.404413 5.038532 5.594260 1.849039 36 37 36 O 0.000000 37 H 0.966075 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.016811 -0.460238 -0.926582 2 8 0 -6.250728 -0.391701 0.278692 3 6 0 -4.923698 -0.065101 0.181661 4 6 0 -4.262102 0.221955 -1.021972 5 6 0 -2.899276 0.543642 -1.001255 6 6 0 -2.171504 0.590529 0.194221 7 6 0 -0.685758 0.913387 0.196286 8 6 0 0.159430 -0.265872 -0.256956 9 6 0 1.611730 -0.126433 -0.223125 10 6 0 2.299572 0.723193 0.689575 11 6 0 3.682011 0.757687 0.757682 12 6 0 4.443186 -0.063245 -0.095743 13 6 0 3.801860 -0.916610 -1.015818 14 6 0 2.420583 -0.939610 -1.069347 15 1 0 1.930275 -1.600007 -1.785523 16 1 0 4.397430 -1.542681 -1.675525 17 7 0 5.871130 -0.025185 -0.033964 18 8 0 6.529792 -0.760218 -0.794770 19 8 0 6.422455 0.740780 0.779850 20 1 0 4.187751 1.416001 1.459617 21 1 0 1.734862 1.370267 1.357741 22 1 0 -0.194615 -0.624609 -1.234177 23 1 0 -0.414161 1.200530 1.224661 24 6 0 -2.856286 0.314376 1.388254 25 6 0 -4.212200 -0.013196 1.390288 26 1 0 -4.735802 -0.223806 2.322703 27 1 0 -2.322835 0.360581 2.338933 28 1 0 -2.400834 0.776504 -1.942172 29 1 0 -4.789002 0.202076 -1.972952 30 1 0 -8.028584 -0.741004 -0.619999 31 1 0 -7.043859 0.514470 -1.435288 32 1 0 -6.614320 -1.222638 -1.609341 33 8 0 -0.410832 2.044837 -0.695510 34 1 0 -0.568099 2.866055 -0.211732 35 1 0 -0.071455 -1.290781 0.525537 36 8 0 -0.210444 -2.402002 1.289658 37 1 0 -1.151034 -2.425014 1.508882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0442561 0.0964291 0.0955038 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.3186198599 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.33D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.80D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.985509 0.169607 0.001813 0.001375 Ang= 19.53 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25299648. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 217. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2764 626. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 2242 1822. EnCoef did 3 forward-backward iterations Error on total polarization charges = 0.02715 SCF Done: E(RB3LYP) = -1012.24692413 A.U. after 17 cycles NFock= 17 Conv=0.82D-08 -V/T= 2.0063 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 0.000029432 0.000073517 0.000037271 2 8 -0.000192926 -0.000113948 0.000048270 3 6 0.000091059 0.000094957 -0.000289345 4 6 -0.000223320 -0.000128858 0.000215369 5 6 0.000214331 -0.000163333 0.000317807 6 6 -0.000601002 -0.000202907 -0.001085987 7 6 0.000803356 0.001192647 -0.001720018 8 6 -0.001689830 0.000515507 0.000433165 9 6 0.000771833 -0.000401002 -0.000970113 10 6 -0.000347194 -0.000434548 0.000248135 11 6 0.000202975 -0.000042488 -0.000007998 12 6 -0.000588494 -0.000111449 -0.000101589 13 6 0.000376571 0.000107915 0.000138544 14 6 -0.000520773 0.000339563 -0.000103020 15 1 0.000021813 0.000037693 -0.000009381 16 1 0.000008951 -0.000007448 -0.000005103 17 7 0.000729955 0.000036542 0.000065230 18 8 -0.000249127 0.000240655 0.000073605 19 8 -0.000213246 -0.000262767 -0.000112320 20 1 0.000005582 0.000005722 0.000001798 21 1 -0.000101586 0.000058905 -0.000090886 22 1 0.001090927 -0.000872750 0.000552826 23 1 0.000885378 -0.000230114 -0.001629548 24 6 0.000232479 0.000252137 0.000054957 25 6 0.000253233 0.000044822 -0.000011719 26 1 0.000025509 0.000017653 0.000021139 27 1 0.000119267 -0.000205831 0.000181948 28 1 -0.000132536 -0.000201396 0.000230585 29 1 0.000004688 -0.000053363 0.000002923 30 1 -0.000012189 0.000009953 -0.000006240 31 1 0.000020010 -0.000007822 -0.000005239 32 1 -0.000001039 -0.000000498 -0.000000471 33 8 0.001976761 -0.000087560 0.004194652 34 1 -0.002411779 -0.000392968 0.000185139 35 1 0.000770421 -0.000257547 -0.000323493 36 8 -0.000764699 0.001278485 -0.000942206 37 1 -0.000584791 -0.000128074 0.000411314 ------------------------------------------------------------------- Cartesian Forces: Max 0.004194652 RMS 0.000686339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002869638 RMS 0.000606729 Search for a saddle point. Step number 16 out of a maximum of 195 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 --- -0.06075 -0.00161 -0.00005 0.00121 0.00411 Eigenvalues --- 0.00438 0.00440 0.00701 0.01349 0.01435 Eigenvalues --- 0.01563 0.01700 0.01748 0.01797 0.01831 Eigenvalues --- 0.01845 0.01994 0.02032 0.02055 0.02106 Eigenvalues --- 0.02173 0.02301 0.02386 0.02417 0.02437 Eigenvalues --- 0.02560 0.02732 0.02790 0.02807 0.02853 Eigenvalues --- 0.03169 0.03219 0.04146 0.04884 0.05598 Eigenvalues --- 0.06822 0.07081 0.08125 0.08310 0.08406 Eigenvalues --- 0.08601 0.10784 0.10793 0.11066 0.11269 Eigenvalues --- 0.11346 0.11635 0.11675 0.12079 0.12402 Eigenvalues --- 0.12544 0.12703 0.13523 0.14436 0.17295 Eigenvalues --- 0.17637 0.17782 0.18082 0.18394 0.18827 Eigenvalues --- 0.19385 0.19604 0.20537 0.21393 0.21847 Eigenvalues --- 0.22010 0.23116 0.25494 0.27936 0.29242 Eigenvalues --- 0.31966 0.32612 0.32903 0.33097 0.33155 Eigenvalues --- 0.34006 0.34243 0.34548 0.35467 0.35666 Eigenvalues --- 0.35733 0.35850 0.36105 0.36475 0.36488 Eigenvalues --- 0.36709 0.36777 0.37425 0.39372 0.40321 Eigenvalues --- 0.41113 0.41954 0.44197 0.44834 0.45091 Eigenvalues --- 0.45901 0.46415 0.49050 0.49873 0.50254 Eigenvalues --- 0.51731 0.52321 0.52331 0.52573 0.68014 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D43 D35 1 0.82663 -0.51906 -0.05562 0.05483 -0.05367 D32 D39 D38 D45 D33 1 -0.05284 0.05052 -0.05051 -0.04875 0.04820 RFO step: Lambda0=1.996264207D-06 Lambda=-4.02728129D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08331099 RMS(Int)= 0.04832068 Iteration 2 RMS(Cart)= 0.02742130 RMS(Int)= 0.02259396 Iteration 3 RMS(Cart)= 0.02309740 RMS(Int)= 0.00422095 Iteration 4 RMS(Cart)= 0.00204837 RMS(Int)= 0.00367869 Iteration 5 RMS(Cart)= 0.00000633 RMS(Int)= 0.00367869 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00367869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70189 -0.00007 0.00000 0.00005 0.00004 2.70193 R2 2.06708 0.00001 0.00000 0.00008 0.00008 2.06716 R3 2.07833 0.00000 0.00000 -0.00007 -0.00007 2.07826 R4 2.07819 -0.00000 0.00000 0.00001 0.00001 2.07821 R5 2.58906 0.00017 0.00000 0.00087 0.00087 2.58993 R6 2.65158 -0.00014 0.00000 0.00153 0.00152 2.65310 R7 2.65216 0.00007 0.00000 -0.00200 -0.00202 2.65013 R8 2.64643 0.00023 0.00000 -0.00119 -0.00119 2.64525 R9 2.05484 0.00001 0.00000 0.00003 0.00003 2.05487 R10 2.64630 -0.00021 0.00000 -0.00032 -0.00030 2.64600 R11 2.05971 -0.00024 0.00000 0.00083 0.00083 2.06054 R12 2.87318 0.00026 0.00000 0.00631 0.00631 2.87950 R13 2.65296 -0.00008 0.00000 -0.00285 -0.00284 2.65012 R14 2.87240 -0.00070 0.00000 -0.00140 -0.00140 2.87100 R15 2.08194 0.00044 0.00000 0.00030 0.00395 2.08589 R16 2.77157 -0.00202 0.00000 -0.04069 -0.04172 2.72985 R17 2.75781 0.00006 0.00000 0.00461 0.00461 2.76242 R18 2.07784 -0.00015 0.00000 -0.00045 -0.00045 2.07740 R19 2.47550 -0.00107 0.00000 -0.06093 -0.06093 2.41457 R20 2.69113 -0.00043 0.00000 -0.00249 -0.00249 2.68864 R21 2.69350 -0.00041 0.00000 -0.00453 -0.00453 2.68897 R22 2.61641 0.00008 0.00000 0.00064 0.00065 2.61706 R23 2.05629 0.00007 0.00000 0.00070 0.00070 2.05699 R24 2.66019 -0.00009 0.00000 -0.00082 -0.00082 2.65937 R25 2.05439 0.00001 0.00000 -0.00002 -0.00002 2.05437 R26 2.66315 -0.00023 0.00000 -0.00247 -0.00247 2.66068 R27 2.70190 0.00027 0.00000 0.00548 0.00548 2.70738 R28 2.61256 0.00019 0.00000 0.00266 0.00266 2.61521 R29 2.05440 0.00001 0.00000 0.00002 0.00002 2.05442 R30 2.06096 -0.00004 0.00000 -0.00013 -0.00013 2.06083 R31 2.35492 -0.00034 0.00000 -0.00237 -0.00237 2.35254 R32 2.35493 -0.00035 0.00000 -0.00251 -0.00251 2.35243 R33 3.96389 -0.00228 0.00000 -0.09472 -0.09596 3.86793 R34 2.63602 -0.00022 0.00000 0.00297 0.00297 2.63899 R35 2.06188 0.00012 0.00000 0.00089 0.00089 2.06277 R36 2.05964 0.00001 0.00000 -0.00005 -0.00005 2.05959 R37 1.82549 0.00008 0.00000 0.00037 0.00037 1.82586 R38 2.56196 -0.00094 0.00000 -0.00512 -0.00512 2.55684 R39 1.82562 0.00065 0.00000 0.00147 0.00147 1.82709 A1 1.84589 0.00002 0.00000 -0.00007 -0.00007 1.84582 A2 1.93972 -0.00002 0.00000 -0.00012 -0.00012 1.93960 A3 1.93959 0.00000 0.00000 0.00052 0.00052 1.94011 A4 1.91174 0.00000 0.00000 -0.00011 -0.00011 1.91163 A5 1.91197 0.00001 0.00000 -0.00015 -0.00015 1.91182 A6 1.91372 -0.00001 0.00000 -0.00008 -0.00008 1.91364 A7 2.06088 -0.00009 0.00000 -0.00038 -0.00037 2.06051 A8 2.17270 0.00004 0.00000 -0.00160 -0.00158 2.17112 A9 2.02513 0.00002 0.00000 0.00110 0.00110 2.02623 A10 2.08532 -0.00005 0.00000 0.00049 0.00047 2.08579 A11 2.08650 0.00001 0.00000 0.00051 0.00050 2.08701 A12 2.11530 -0.00000 0.00000 0.00025 0.00025 2.11555 A13 2.08138 -0.00000 0.00000 -0.00077 -0.00077 2.08061 A14 2.12476 -0.00007 0.00000 -0.00192 -0.00190 2.12287 A15 2.07297 -0.00006 0.00000 0.00011 0.00009 2.07306 A16 2.08535 0.00013 0.00000 0.00174 0.00173 2.08707 A17 2.11311 0.00146 0.00000 0.00351 0.00340 2.11651 A18 2.05556 0.00006 0.00000 0.00275 0.00270 2.05825 A19 2.11445 -0.00153 0.00000 -0.00597 -0.00612 2.10833 A20 1.95866 -0.00176 0.00000 -0.03401 -0.03540 1.92326 A21 1.87288 0.00059 0.00000 0.00396 0.00109 1.87397 A22 1.92428 0.00001 0.00000 0.01315 0.01270 1.93698 A23 1.92140 -0.00019 0.00000 -0.01879 -0.01502 1.90638 A24 1.88911 0.00195 0.00000 0.07662 0.07849 1.96761 A25 2.06270 0.00082 0.00000 0.00584 0.00606 2.06877 A26 1.91675 0.00135 0.00000 0.04611 0.04409 1.96083 A27 1.90803 -0.00277 0.00000 -0.09373 -0.09338 1.81465 A28 1.95218 -0.00142 0.00000 -0.00294 -0.00281 1.94938 A29 1.80936 0.00172 0.00000 0.05885 0.05880 1.86816 A30 1.79145 0.00007 0.00000 -0.02459 -0.02389 1.76756 A31 2.15619 -0.00033 0.00000 -0.00739 -0.00741 2.14878 A32 2.09031 0.00011 0.00000 0.00273 0.00271 2.09302 A33 2.03396 0.00022 0.00000 0.00386 0.00385 2.03781 A34 2.12782 -0.00006 0.00000 -0.00109 -0.00108 2.12674 A35 2.09170 -0.00005 0.00000 -0.00301 -0.00301 2.08868 A36 2.06367 0.00011 0.00000 0.00409 0.00409 2.06776 A37 2.08926 -0.00008 0.00000 -0.00238 -0.00238 2.08688 A38 2.10755 0.00004 0.00000 0.00163 0.00163 2.10918 A39 2.08637 0.00004 0.00000 0.00076 0.00075 2.08712 A40 2.09770 0.00009 0.00000 0.00312 0.00311 2.10082 A41 2.09244 -0.00004 0.00000 -0.00191 -0.00191 2.09052 A42 2.09303 -0.00005 0.00000 -0.00118 -0.00118 2.09184 A43 2.08291 -0.00010 0.00000 -0.00141 -0.00142 2.08150 A44 2.08931 0.00005 0.00000 0.00082 0.00082 2.09014 A45 2.11095 0.00005 0.00000 0.00059 0.00059 2.11154 A46 2.13471 -0.00006 0.00000 -0.00210 -0.00210 2.13261 A47 2.07169 0.00004 0.00000 0.00189 0.00189 2.07358 A48 2.07678 0.00003 0.00000 0.00022 0.00021 2.07700 A49 2.07806 -0.00006 0.00000 -0.00068 -0.00068 2.07738 A50 2.07879 -0.00005 0.00000 -0.00151 -0.00151 2.07728 A51 2.12634 0.00011 0.00000 0.00219 0.00219 2.12853 A52 2.11948 0.00003 0.00000 -0.00122 -0.00121 2.11827 A53 2.08777 -0.00000 0.00000 0.00164 0.00159 2.08936 A54 2.07592 -0.00002 0.00000 -0.00035 -0.00039 2.07552 A55 2.09464 0.00003 0.00000 -0.00068 -0.00067 2.09396 A56 2.07835 0.00002 0.00000 0.00103 0.00103 2.07937 A57 2.11017 -0.00005 0.00000 -0.00037 -0.00037 2.10980 A58 1.89736 -0.00053 0.00000 -0.03946 -0.07336 1.82400 A59 1.45401 -0.00065 0.00000 0.09484 0.12869 1.58271 A60 1.82063 0.00057 0.00000 0.01559 0.01559 1.83622 A61 3.21097 -0.00287 0.00000 -0.05605 -0.05669 3.15428 A62 3.08526 0.00205 0.00000 -0.08544 -0.08555 2.99972 D1 3.13274 0.00003 0.00000 0.00705 0.00705 3.13979 D2 -1.07714 0.00003 0.00000 0.00681 0.00681 -1.07033 D3 1.05923 0.00001 0.00000 0.00699 0.00699 1.06622 D4 0.01198 -0.00011 0.00000 -0.00955 -0.00955 0.00243 D5 -3.13909 -0.00005 0.00000 -0.01060 -0.01061 3.13349 D6 -3.14097 -0.00005 0.00000 -0.00232 -0.00234 3.13987 D7 0.00353 -0.00005 0.00000 0.00188 0.00189 0.00541 D8 0.01041 -0.00011 0.00000 -0.00124 -0.00125 0.00915 D9 -3.12828 -0.00011 0.00000 0.00296 0.00297 -3.12531 D10 -3.13890 0.00003 0.00000 0.00642 0.00642 -3.13249 D11 -0.00573 0.00004 0.00000 0.00409 0.00410 -0.00163 D12 -0.00629 0.00009 0.00000 0.00541 0.00540 -0.00089 D13 3.12688 0.00010 0.00000 0.00308 0.00309 3.12997 D14 -0.00230 -0.00000 0.00000 0.00100 0.00101 -0.00129 D15 -3.12851 -0.00007 0.00000 0.00606 0.00609 -3.12242 D16 3.13644 -0.00001 0.00000 -0.00312 -0.00312 3.13331 D17 0.01023 -0.00007 0.00000 0.00194 0.00195 0.01218 D18 3.11929 -0.00003 0.00000 0.02184 0.02193 3.14122 D19 -0.00974 0.00014 0.00000 -0.00479 -0.00480 -0.01454 D20 -0.03780 0.00003 0.00000 0.01673 0.01680 -0.02099 D21 3.11636 0.00021 0.00000 -0.00990 -0.00993 3.10643 D22 -1.33302 -0.00047 0.00000 -0.03217 -0.03148 -1.36450 D23 2.83727 0.00044 0.00000 0.00925 0.00687 2.84413 D24 0.77425 0.00084 0.00000 0.05160 0.05333 0.82759 D25 1.79558 -0.00064 0.00000 -0.00457 -0.00392 1.79166 D26 -0.31732 0.00028 0.00000 0.03685 0.03443 -0.28289 D27 -2.38033 0.00067 0.00000 0.07919 0.08090 -2.29943 D28 0.01397 -0.00017 0.00000 0.00903 0.00903 0.02301 D29 -3.12187 -0.00022 0.00000 -0.00511 -0.00513 -3.12699 D30 -3.11504 -0.00002 0.00000 -0.01769 -0.01764 -3.13268 D31 0.03230 -0.00007 0.00000 -0.03183 -0.03180 0.00050 D32 -3.07492 0.00012 0.00000 0.01540 0.01568 -3.05924 D33 0.94035 0.00009 0.00000 -0.03183 -0.03272 0.90763 D34 -1.01260 0.00077 0.00000 0.02282 0.02360 -0.98900 D35 -0.99018 -0.00041 0.00000 -0.01443 -0.01442 -1.00460 D36 3.02509 -0.00044 0.00000 -0.06166 -0.06282 2.96227 D37 1.07215 0.00024 0.00000 -0.00701 -0.00650 1.06565 D38 1.08081 -0.00010 0.00000 -0.03186 -0.03147 1.04934 D39 -1.18710 -0.00013 0.00000 -0.07909 -0.07987 -1.26697 D40 -3.14005 0.00055 0.00000 -0.02445 -0.02355 3.11958 D41 1.47054 -0.00098 0.00000 -0.59878 -0.59583 0.87471 D42 -2.66421 -0.00188 0.00000 -0.58242 -0.57720 3.04178 D43 0.49535 -0.00082 0.00000 0.00906 0.00939 0.50474 D44 -2.72829 -0.00088 0.00000 -0.00274 -0.00239 -2.73068 D45 2.74688 0.00051 0.00000 0.07987 0.07917 2.82605 D46 -0.47676 0.00046 0.00000 0.06807 0.06738 -0.40937 D47 -1.61837 0.00091 0.00000 0.08067 0.08101 -1.53736 D48 1.44118 0.00085 0.00000 0.06886 0.06923 1.51041 D49 0.67038 -0.00029 0.00000 -0.12965 -0.12649 0.54389 D50 2.88696 0.00030 0.00000 -0.10794 -0.10744 2.77952 D51 -1.37790 -0.00005 0.00000 -0.10728 -0.11093 -1.48883 D52 3.05859 -0.00006 0.00000 -0.01328 -0.01326 3.04533 D53 -0.08446 -0.00009 0.00000 -0.01266 -0.01265 -0.09710 D54 -0.00340 -0.00001 0.00000 -0.00180 -0.00179 -0.00520 D55 3.13674 -0.00004 0.00000 -0.00118 -0.00118 3.13556 D56 -3.06314 0.00009 0.00000 0.01441 0.01445 -3.04869 D57 0.08186 0.00007 0.00000 0.01308 0.01311 0.09498 D58 0.00202 0.00001 0.00000 0.00289 0.00288 0.00490 D59 -3.13616 -0.00000 0.00000 0.00156 0.00154 -3.13461 D60 0.00238 -0.00000 0.00000 0.00019 0.00019 0.00257 D61 3.13819 -0.00000 0.00000 0.00198 0.00198 3.14016 D62 -3.13778 0.00003 0.00000 -0.00041 -0.00041 -3.13819 D63 -0.00198 0.00003 0.00000 0.00137 0.00138 -0.00060 D64 0.00015 0.00000 0.00000 0.00045 0.00045 0.00060 D65 3.13542 0.00001 0.00000 0.00457 0.00457 3.14000 D66 -3.13572 0.00001 0.00000 -0.00131 -0.00132 -3.13704 D67 -0.00045 0.00001 0.00000 0.00281 0.00281 0.00236 D68 -0.00149 0.00000 0.00000 0.00060 0.00060 -0.00090 D69 3.13491 -0.00000 0.00000 0.00030 0.00031 3.13522 D70 -3.13676 -0.00000 0.00000 -0.00352 -0.00353 -3.14029 D71 -0.00036 -0.00001 0.00000 -0.00382 -0.00382 -0.00418 D72 3.13927 0.00003 0.00000 0.00188 0.00189 3.14116 D73 -0.00102 0.00000 0.00000 0.00157 0.00157 0.00055 D74 -0.00862 0.00003 0.00000 0.00601 0.00601 -0.00262 D75 3.13427 0.00001 0.00000 0.00569 0.00569 3.13996 D76 0.00035 -0.00001 0.00000 -0.00234 -0.00233 -0.00198 D77 3.13852 0.00001 0.00000 -0.00100 -0.00098 3.13753 D78 -3.13599 -0.00001 0.00000 -0.00204 -0.00203 -3.13802 D79 0.00218 0.00001 0.00000 -0.00070 -0.00069 0.00149 D80 -2.59383 0.00140 0.00000 0.54933 0.54068 -2.05314 D81 -0.00615 0.00005 0.00000 -0.00947 -0.00945 -0.01560 D82 -3.13916 0.00004 0.00000 -0.00710 -0.00710 3.13692 D83 3.12973 0.00011 0.00000 0.00459 0.00460 3.13434 D84 -0.00328 0.00010 0.00000 0.00695 0.00696 0.00367 Item Value Threshold Converged? Maximum Force 0.002870 0.000450 NO RMS Force 0.000607 0.000300 NO Maximum Displacement 0.937747 0.001800 NO RMS Displacement 0.105030 0.001200 NO Predicted change in Energy=-4.229911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.975825 -0.963792 -0.634870 2 8 0 -6.202223 -0.440243 0.447610 3 6 0 -4.885241 -0.141706 0.213530 4 6 0 -4.240771 -0.312521 -1.022018 5 6 0 -2.889014 0.028136 -1.149131 6 6 0 -2.156140 0.539716 -0.071287 7 6 0 -0.684775 0.907377 -0.218821 8 6 0 0.175090 -0.344540 -0.179965 9 6 0 1.628965 -0.193953 -0.201252 10 6 0 2.300249 0.944952 0.324610 11 6 0 3.681815 1.012091 0.393009 12 6 0 4.453463 -0.069594 -0.070613 13 6 0 3.828358 -1.213904 -0.601828 14 6 0 2.446643 -1.263494 -0.661961 15 1 0 1.966965 -2.150249 -1.077728 16 1 0 4.434281 -2.041304 -0.962616 17 7 0 5.883087 -0.004083 -0.003788 18 8 0 6.551960 -0.969135 -0.417418 19 8 0 6.419511 1.015775 0.467158 20 1 0 4.177863 1.891137 0.796810 21 1 0 1.720978 1.793033 0.685248 22 1 0 -0.164876 -1.107468 -0.894701 23 1 0 -0.420249 1.556653 0.633733 24 6 0 -2.822722 0.721144 1.149138 25 6 0 -4.168026 0.378491 1.300589 26 1 0 -4.677146 0.518840 2.253979 27 1 0 -2.282854 1.130996 2.004761 28 1 0 -2.406196 -0.092746 -2.119296 29 1 0 -4.774154 -0.699358 -1.887050 30 1 0 -7.978832 -1.128726 -0.230675 31 1 0 -7.028281 -0.247324 -1.467583 32 1 0 -6.562308 -1.917677 -0.993386 33 8 0 -0.465959 1.698296 -1.407668 34 1 0 -1.126648 2.401384 -1.355630 35 1 0 -0.128249 -0.892704 0.933636 36 8 0 -0.410157 -1.640164 2.025656 37 1 0 -1.340060 -1.462195 2.221650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429800 0.000000 3 C 2.401281 1.370532 0.000000 4 C 2.838056 2.454265 1.403958 0.000000 5 C 4.236793 3.707602 2.422935 1.399804 0.000000 6 C 5.080111 4.195278 2.827269 2.444562 1.400202 7 C 6.576601 5.718605 4.351025 3.844266 2.548962 8 C 7.192079 6.408832 5.079659 4.495543 3.235259 9 C 8.650034 7.861882 6.527607 5.928028 4.621680 10 C 9.518900 8.615447 7.268042 6.795556 5.471829 11 C 10.887881 9.990318 8.646266 8.156241 6.820715 12 C 11.478092 10.674716 9.343304 8.749507 7.421908 13 C 10.807129 10.114960 8.817099 8.130184 6.853122 14 C 9.427273 8.758526 7.468696 6.764281 5.511341 15 H 9.032015 8.484480 7.256330 6.474282 5.322686 16 H 11.465556 10.848380 9.583595 8.845832 7.612360 17 N 12.910109 12.101599 10.771400 10.179608 8.846615 18 O 13.529535 12.794420 11.484438 10.829577 9.521657 19 O 13.585587 12.705453 11.366684 10.845442 9.499287 20 H 11.601944 10.644410 9.306585 8.890312 7.562950 21 H 9.218307 8.235357 6.899845 6.549089 5.266102 22 H 6.817418 6.220655 4.943958 4.154644 2.962306 23 H 7.137057 6.119923 4.795534 4.564177 3.407311 24 C 4.823895 3.641701 2.423605 2.791638 2.401394 25 C 3.664896 2.352839 1.402390 2.424313 2.785632 26 H 3.978389 2.551209 2.154776 3.407895 3.875483 27 H 5.777522 4.500551 3.405980 3.883114 3.395698 28 H 4.883007 4.595605 3.404430 2.148950 1.090388 29 H 2.546613 2.749029 2.176178 1.087392 2.151168 30 H 1.093892 2.022479 3.277473 3.907111 5.299825 31 H 1.099767 2.094649 2.725787 2.823649 4.160628 32 H 1.099739 2.094980 2.724568 2.822566 4.159751 33 O 7.075471 6.396885 5.054102 4.294335 2.954229 34 H 6.786515 6.089990 4.801728 4.144193 2.963255 35 H 7.025281 6.110163 4.869448 4.590646 3.578783 36 O 7.116451 6.121933 5.055250 5.071938 4.359727 37 H 6.337978 5.275626 4.283053 4.500807 3.997813 6 7 8 9 10 6 C 0.000000 7 C 1.523763 0.000000 8 C 2.495667 1.519268 0.000000 9 C 3.857743 2.562544 1.461808 0.000000 10 C 4.492255 3.034320 2.536471 1.422764 0.000000 11 C 5.875408 4.410489 3.803402 2.453952 1.384886 12 C 6.637628 5.232392 4.288592 2.830250 2.412848 13 C 6.258664 5.001490 3.778906 2.457252 2.802510 14 C 4.978561 3.835992 2.497349 1.422944 2.423219 15 H 5.024821 4.137454 2.697662 2.170150 3.414367 16 H 7.133707 5.954216 4.651049 3.444151 3.889572 17 N 8.057880 6.634291 5.720854 4.262932 3.720919 18 O 8.844628 7.478709 6.411784 4.988338 4.721376 19 O 8.605716 7.138151 6.423552 4.985935 4.122336 20 H 6.534488 5.064045 4.687701 3.441019 2.154919 21 H 4.144296 2.718341 2.776253 2.177719 1.088511 22 H 2.712260 2.187855 1.099310 2.129142 3.431616 23 H 2.131790 1.103804 2.151992 2.821543 2.805503 24 C 1.402385 2.544958 3.448053 4.741147 5.193724 25 C 2.440435 3.836843 4.645156 6.015674 6.565973 26 H 3.429689 4.712189 5.496699 6.804651 7.251764 27 H 2.162323 2.747395 3.604404 4.682341 4.884911 28 H 2.157980 2.752333 3.238432 4.468966 5.403713 29 H 3.418523 4.699745 5.247385 6.640578 7.592257 30 H 6.059113 7.572920 8.191701 9.653209 10.500857 31 H 5.129019 6.567557 7.318194 8.749535 9.573659 32 H 5.128680 6.567059 6.966272 8.408071 9.406204 33 O 2.446413 1.444573 2.468071 3.069976 3.349659 34 H 2.484995 1.928638 3.258345 3.957495 4.085097 35 H 2.678440 2.208659 1.277735 2.205454 3.105720 36 O 3.492492 3.406326 2.624103 3.347934 4.113719 37 H 3.151380 3.464127 3.051654 4.036584 4.758674 11 12 13 14 15 11 C 0.000000 12 C 1.407277 0.000000 13 C 2.442587 1.407973 0.000000 14 C 2.795872 2.408820 1.383912 0.000000 15 H 3.886409 3.395008 2.137290 1.090545 0.000000 16 H 3.424492 2.164180 1.087153 2.155478 2.472402 17 N 2.456757 1.432684 2.458298 3.718663 4.592971 18 O 3.580473 2.309359 2.740790 4.123115 4.780505 19 O 2.738702 2.309236 3.581657 4.717378 5.677636 20 H 1.087125 2.161677 3.423393 3.882890 4.973407 21 H 2.130764 3.392223 3.890923 3.418175 4.326439 22 H 4.576872 4.804722 4.005374 2.626508 2.380260 23 H 4.145049 5.185928 5.220466 4.225060 4.729590 24 C 6.554798 7.419967 7.144729 5.914818 6.012065 25 C 7.927494 8.741341 8.372400 7.092360 7.049045 26 H 8.577805 9.440233 9.137923 7.901126 7.897374 27 H 6.179738 7.150284 7.045550 5.934066 6.191064 28 H 6.678040 7.159089 6.513783 5.200435 4.943958 29 H 8.923628 9.425760 8.713195 7.345679 6.942822 30 H 11.871932 12.478355 11.813329 10.435263 10.033937 31 H 10.943221 11.567781 10.933912 9.563254 9.202585 32 H 10.744658 11.207770 10.421830 9.038750 8.532860 33 O 4.573548 5.395726 5.250851 4.220371 4.565006 34 H 5.301810 6.236556 6.179855 5.165358 5.510448 35 H 4.293846 4.762154 4.256238 3.051801 3.164953 36 O 5.142395 5.524113 5.005035 3.940364 3.942320 37 H 5.889419 6.384255 5.894593 4.763803 4.721836 16 17 18 19 20 16 H 0.000000 17 N 2.677435 0.000000 18 O 2.435437 1.244912 0.000000 19 O 3.915498 1.244850 2.177128 0.000000 20 H 4.315718 2.672191 3.910479 2.428974 0.000000 21 H 4.977912 4.585580 5.673080 4.767379 2.461373 22 H 4.693497 6.212008 6.735193 7.051026 5.541862 23 H 6.249808 6.524904 7.489742 6.863135 4.613146 24 C 8.047031 8.811714 9.653798 9.272042 7.106420 25 C 9.218308 10.142615 10.940099 10.639393 8.496809 26 H 9.995945 10.811544 11.638009 11.250576 9.078421 27 H 7.999295 8.485592 9.398482 8.837911 6.616482 28 H 7.206033 8.555433 9.160404 9.263458 7.469224 29 H 9.351507 10.844670 11.424249 11.566422 9.698061 30 H 12.468116 13.909317 14.532869 14.573886 12.568236 31 H 11.613083 12.996357 13.639898 13.644844 11.630914 32 H 10.997327 12.630479 13.161136 13.389023 11.535300 33 O 6.180213 6.721559 7.572778 7.168717 5.144123 34 H 7.128525 7.533268 8.438108 7.885872 5.747277 35 H 5.072646 6.148542 6.815892 6.836158 5.129435 36 O 5.706072 6.811778 7.408776 7.491815 5.918621 37 H 6.619512 7.697566 8.336173 8.332438 6.612298 21 22 23 24 25 21 H 0.000000 22 H 3.803365 0.000000 23 H 2.154851 3.082024 0.000000 24 C 4.691412 3.819063 2.595302 0.000000 25 C 6.087688 4.801310 3.984796 1.396493 0.000000 26 H 6.709730 5.737564 4.671555 2.168062 1.089887 27 H 4.267327 4.231245 2.351638 1.091571 2.148487 28 H 5.334340 2.748237 3.774079 3.393902 3.875787 29 H 7.417241 4.732521 5.513657 3.878705 3.419092 30 H 10.171623 7.842148 8.067877 5.649016 4.374781 31 H 9.238359 6.940776 7.164911 5.046968 4.029327 32 H 9.230385 6.449287 7.241779 5.053542 4.033273 33 O 3.028525 2.868117 2.046820 3.611982 4.773033 34 H 3.555875 3.667357 2.273793 3.460308 4.516368 35 H 3.270248 1.841272 2.484866 3.148195 4.250928 36 O 4.257378 2.978659 3.486716 3.487768 4.326924 37 H 4.725146 3.349408 3.532843 2.848779 3.497695 26 27 28 29 30 26 H 0.000000 27 H 2.483843 0.000000 28 H 4.965561 4.303557 0.000000 29 H 4.317585 4.970207 2.455431 0.000000 30 H 4.448496 6.522858 5.974481 3.632891 0.000000 31 H 4.468206 6.039537 4.670364 2.336959 1.791747 32 H 4.476140 6.049546 4.676678 2.341032 1.791846 33 O 5.703760 3.907379 2.734733 4.953695 8.112992 34 H 5.401786 3.773981 2.905359 4.816773 7.789713 35 H 4.942492 3.144041 3.892219 5.438574 7.939961 36 O 4.787548 3.344661 4.853792 5.936232 7.914382 37 H 3.880938 2.767768 4.675025 5.408913 7.085083 31 32 33 34 35 31 H 0.000000 32 H 1.797797 0.000000 33 O 6.844933 7.100166 0.000000 34 H 6.469734 6.952115 0.966205 0.000000 35 H 7.334358 6.794196 3.508424 4.133831 0.000000 36 O 7.611983 6.858614 4.789169 5.317947 1.353024 37 H 6.887831 6.149455 4.891289 5.269699 1.857898 36 37 36 O 0.000000 37 H 0.966854 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989272 -0.592630 -0.843561 2 8 0 -6.208927 -0.406817 0.340019 3 6 0 -4.886207 -0.078508 0.195162 4 6 0 -4.241973 0.091530 -1.040617 5 6 0 -2.883978 0.429721 -1.071091 6 6 0 -2.144560 0.606076 0.104802 7 6 0 -0.666440 0.973746 0.061945 8 6 0 0.170559 -0.254349 -0.253317 9 6 0 1.626965 -0.130050 -0.235640 10 6 0 2.317465 0.803997 0.585959 11 6 0 3.699852 0.824409 0.666598 12 6 0 4.452928 -0.098131 -0.083219 13 6 0 3.808514 -1.036700 -0.911596 14 6 0 2.426277 -1.042577 -0.979390 15 1 0 1.931645 -1.768832 -1.625285 16 1 0 4.400244 -1.740928 -1.491097 17 7 0 5.883339 -0.079708 -0.004680 18 8 0 6.535647 -0.902422 -0.673591 19 8 0 6.436981 0.757856 0.731267 20 1 0 4.210741 1.546316 1.298803 21 1 0 1.752757 1.527637 1.171027 22 1 0 -0.181430 -0.780629 -1.151991 23 1 0 -0.392263 1.353740 1.061352 24 6 0 -2.810674 0.450856 1.329090 25 6 0 -4.162311 0.103823 1.382355 26 1 0 -4.671092 -0.018970 2.338346 27 1 0 -2.265537 0.595201 2.263711 28 1 0 -2.401102 0.576368 -2.037669 29 1 0 -4.780188 -0.028208 -1.977851 30 1 0 -7.996062 -0.845938 -0.498874 31 1 0 -7.026774 0.328995 -1.442468 32 1 0 -6.592208 -1.415439 -1.455731 33 8 0 -0.430516 2.061569 -0.858800 34 1 0 -1.078510 2.733823 -0.610344 35 1 0 -0.145306 -1.086577 0.663325 36 8 0 -0.443294 -2.104460 1.503439 37 1 0 -1.370295 -1.971691 1.743956 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0596129 0.0967780 0.0958917 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1553.2769336358 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.32D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998459 0.055469 0.000633 0.001191 Ang= 6.36 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 24848652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1744 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2779 354. Error on total polarization charges = 0.02716 SCF Done: E(RB3LYP) = -1012.24645565 A.U. after 14 cycles NFock= 14 Conv=0.59D-08 -V/T= 2.0062 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 -0.000100418 -0.000040067 0.000026224 2 8 0.000466174 0.000041445 0.000051450 3 6 -0.000574048 -0.000531395 -0.001506328 4 6 -0.000976541 -0.000159249 0.000381034 5 6 0.000556859 0.000240072 0.000071499 6 6 -0.000328953 0.004190627 -0.002073209 7 6 -0.002798190 -0.003322016 0.010121119 8 6 0.003096559 0.007769853 -0.006542746 9 6 -0.002268005 -0.000919324 0.001575473 10 6 0.000805230 0.000754086 0.000031682 11 6 -0.000677998 0.000162239 -0.000069881 12 6 0.001211207 -0.000035218 0.000196222 13 6 -0.000608936 -0.000060308 -0.000237377 14 6 0.001119784 -0.000478365 -0.000485368 15 1 -0.000005145 -0.000014612 0.000040384 16 1 0.000004112 0.000007100 0.000020599 17 7 -0.001471094 -0.000043941 -0.000226568 18 8 0.000398522 -0.000451830 -0.000163128 19 8 0.000552193 0.000496119 0.000269413 20 1 -0.000038328 -0.000018699 -0.000002782 21 1 0.000276930 -0.000016774 -0.000071763 22 1 -0.000278779 0.001916987 -0.001170692 23 1 -0.000719776 -0.003026018 0.001557870 24 6 -0.002104647 -0.001162446 0.001640943 25 6 0.001859615 0.000766959 0.000401173 26 1 -0.000039324 0.000092862 -0.000038277 27 1 -0.000206992 0.000117729 -0.000531411 28 1 -0.000051959 -0.000511394 0.000347144 29 1 -0.000006272 -0.000122848 0.000138119 30 1 0.000029164 0.000001943 0.000002145 31 1 0.000008040 0.000010589 0.000004333 32 1 0.000020434 0.000010709 0.000036607 33 8 -0.000339841 -0.002156860 -0.003898504 34 1 0.001389122 0.003149357 -0.004601875 35 1 0.002709772 -0.006099562 0.000110805 36 8 -0.001405444 -0.000365743 0.004573790 37 1 0.000496973 -0.000192006 0.000021878 ------------------------------------------------------------------- Cartesian Forces: Max 0.010121119 RMS 0.001966715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009220859 RMS 0.001569636 Search for a saddle point. Step number 17 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06076 -0.00196 -0.00006 0.00191 0.00416 Eigenvalues --- 0.00438 0.00440 0.00702 0.01349 0.01435 Eigenvalues --- 0.01571 0.01700 0.01749 0.01797 0.01832 Eigenvalues --- 0.01853 0.01994 0.02040 0.02062 0.02111 Eigenvalues --- 0.02176 0.02311 0.02386 0.02418 0.02521 Eigenvalues --- 0.02730 0.02761 0.02791 0.02807 0.02854 Eigenvalues --- 0.03219 0.03766 0.04144 0.04960 0.05616 Eigenvalues --- 0.06825 0.07150 0.08306 0.08336 0.08406 Eigenvalues --- 0.08753 0.10784 0.10794 0.11069 0.11304 Eigenvalues --- 0.11346 0.11654 0.11691 0.12124 0.12414 Eigenvalues --- 0.12546 0.12720 0.13656 0.14504 0.17297 Eigenvalues --- 0.17646 0.17793 0.18082 0.18394 0.18826 Eigenvalues --- 0.19384 0.19611 0.20537 0.21397 0.21846 Eigenvalues --- 0.22014 0.23127 0.25492 0.27940 0.29240 Eigenvalues --- 0.31965 0.32613 0.32976 0.33154 0.33914 Eigenvalues --- 0.34022 0.34248 0.34548 0.35468 0.35668 Eigenvalues --- 0.35733 0.35850 0.36105 0.36476 0.36490 Eigenvalues --- 0.36710 0.36778 0.37425 0.39373 0.40323 Eigenvalues --- 0.41115 0.41953 0.44197 0.44835 0.45100 Eigenvalues --- 0.45903 0.46415 0.49051 0.49873 0.50261 Eigenvalues --- 0.51732 0.52321 0.52331 0.52573 0.68014 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D35 D43 1 -0.82644 0.51942 0.05474 0.05451 -0.05431 D32 D38 D39 D33 D36 1 0.05348 0.05176 -0.05137 -0.04965 -0.04861 RFO step: Lambda0=6.802773723D-06 Lambda=-7.70622897D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.10713457 RMS(Int)= 0.00554939 Iteration 2 RMS(Cart)= 0.00868934 RMS(Int)= 0.00018862 Iteration 3 RMS(Cart)= 0.00009066 RMS(Int)= 0.00016568 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70193 -0.00003 0.00000 0.00076 0.00076 2.70269 R2 2.06716 -0.00002 0.00000 -0.00017 -0.00017 2.06699 R3 2.07826 -0.00000 0.00000 -0.00024 -0.00024 2.07802 R4 2.07821 -0.00002 0.00000 -0.00019 -0.00019 2.07801 R5 2.58993 -0.00039 0.00000 -0.00302 -0.00302 2.58692 R6 2.65310 -0.00080 0.00000 0.00038 0.00038 2.65348 R7 2.65013 0.00087 0.00000 0.00191 0.00191 2.65204 R8 2.64525 0.00074 0.00000 -0.00076 -0.00075 2.64449 R9 2.05487 -0.00006 0.00000 -0.00014 -0.00014 2.05473 R10 2.64600 0.00018 0.00000 0.00205 0.00205 2.64805 R11 2.06054 -0.00028 0.00000 0.00006 0.00006 2.06059 R12 2.87950 0.00059 0.00000 -0.00926 -0.00926 2.87024 R13 2.65012 0.00110 0.00000 0.00169 0.00169 2.65182 R14 2.87100 0.00017 0.00000 -0.00608 -0.00608 2.86492 R15 2.08589 -0.00381 0.00000 0.00052 0.00076 2.08664 R16 2.72985 0.00331 0.00000 0.03047 0.03072 2.76056 R17 2.76242 -0.00078 0.00000 -0.00494 -0.00494 2.75748 R18 2.07740 -0.00048 0.00000 -0.00090 -0.00090 2.07650 R19 2.41457 0.00653 0.00000 0.04495 0.04495 2.45951 R20 2.68864 0.00095 0.00000 0.00238 0.00238 2.69101 R21 2.68897 0.00095 0.00000 0.00314 0.00314 2.69212 R22 2.61706 -0.00024 0.00000 -0.00137 -0.00137 2.61568 R23 2.05699 -0.00019 0.00000 -0.00051 -0.00051 2.05648 R24 2.65937 0.00037 0.00000 0.00187 0.00187 2.66124 R25 2.05437 -0.00004 0.00000 0.00008 0.00008 2.05445 R26 2.66068 0.00020 0.00000 0.00161 0.00161 2.66230 R27 2.70738 -0.00053 0.00000 -0.00479 -0.00479 2.70259 R28 2.61521 -0.00039 0.00000 -0.00164 -0.00165 2.61357 R29 2.05442 -0.00001 0.00000 0.00005 0.00005 2.05448 R30 2.06083 0.00000 0.00000 0.00010 0.00010 2.06093 R31 2.35254 0.00062 0.00000 0.00218 0.00218 2.35472 R32 2.35243 0.00074 0.00000 0.00221 0.00221 2.35463 R33 3.86793 0.00475 0.00000 0.08730 0.08700 3.95493 R34 2.63899 -0.00146 0.00000 -0.00298 -0.00298 2.63601 R35 2.06277 -0.00047 0.00000 -0.00053 -0.00053 2.06224 R36 2.05959 -0.00000 0.00000 -0.00008 -0.00008 2.05950 R37 1.82586 0.00109 0.00000 0.00407 0.00407 1.82993 R38 2.55684 0.00421 0.00000 0.00982 0.00982 2.56666 R39 1.82709 -0.00051 0.00000 -0.00032 -0.00032 1.82677 A1 1.84582 -0.00001 0.00000 -0.00041 -0.00041 1.84541 A2 1.93960 0.00000 0.00000 -0.00021 -0.00021 1.93940 A3 1.94011 -0.00006 0.00000 -0.00088 -0.00088 1.93923 A4 1.91163 0.00002 0.00000 0.00037 0.00037 1.91199 A5 1.91182 0.00002 0.00000 0.00037 0.00037 1.91219 A6 1.91364 0.00004 0.00000 0.00073 0.00073 1.91437 A7 2.06051 0.00022 0.00000 0.00141 0.00141 2.06192 A8 2.17112 0.00034 0.00000 0.00053 0.00053 2.17165 A9 2.02623 -0.00033 0.00000 -0.00139 -0.00139 2.02484 A10 2.08579 -0.00001 0.00000 0.00088 0.00088 2.08667 A11 2.08701 -0.00017 0.00000 -0.00126 -0.00126 2.08575 A12 2.11555 -0.00001 0.00000 -0.00017 -0.00018 2.11537 A13 2.08061 0.00018 0.00000 0.00145 0.00145 2.08206 A14 2.12287 0.00028 0.00000 0.00058 0.00058 2.12345 A15 2.07306 -0.00023 0.00000 -0.00120 -0.00121 2.07185 A16 2.08707 -0.00004 0.00000 0.00076 0.00075 2.08783 A17 2.11651 -0.00010 0.00000 -0.00006 -0.00007 2.11644 A18 2.05825 -0.00058 0.00000 -0.00020 -0.00020 2.05805 A19 2.10833 0.00069 0.00000 0.00033 0.00033 2.10866 A20 1.92326 0.00752 0.00000 0.05170 0.05142 1.97468 A21 1.87397 -0.00237 0.00000 -0.01197 -0.01292 1.86105 A22 1.93698 0.00058 0.00000 0.02136 0.02221 1.95919 A23 1.90638 0.00022 0.00000 0.01849 0.01800 1.92437 A24 1.96761 -0.00922 0.00000 -0.11859 -0.11825 1.84936 A25 2.06877 0.00039 0.00000 -0.00327 -0.00342 2.06535 A26 1.96083 -0.00209 0.00000 -0.01228 -0.01221 1.94862 A27 1.81465 0.00434 0.00000 0.03742 0.03751 1.85216 A28 1.94938 0.00058 0.00000 -0.00005 -0.00019 1.94918 A29 1.86816 -0.00330 0.00000 -0.02302 -0.02304 1.84512 A30 1.76756 0.00028 0.00000 0.00512 0.00514 1.77270 A31 2.14878 0.00083 0.00000 -0.00064 -0.00065 2.14813 A32 2.09302 -0.00026 0.00000 0.00285 0.00284 2.09585 A33 2.03781 -0.00054 0.00000 -0.00161 -0.00161 2.03620 A34 2.12674 0.00009 0.00000 0.00023 0.00023 2.12697 A35 2.08868 0.00017 0.00000 -0.00128 -0.00130 2.08739 A36 2.06776 -0.00026 0.00000 0.00105 0.00104 2.06879 A37 2.08688 0.00023 0.00000 0.00160 0.00160 2.08848 A38 2.10918 -0.00014 0.00000 -0.00062 -0.00063 2.10855 A39 2.08712 -0.00009 0.00000 -0.00098 -0.00098 2.08614 A40 2.10082 -0.00020 0.00000 -0.00206 -0.00206 2.09875 A41 2.09052 0.00035 0.00000 0.00159 0.00159 2.09212 A42 2.09184 -0.00014 0.00000 0.00046 0.00046 2.09230 A43 2.08150 0.00021 0.00000 0.00128 0.00128 2.08277 A44 2.09014 -0.00011 0.00000 -0.00074 -0.00074 2.08940 A45 2.11154 -0.00009 0.00000 -0.00054 -0.00054 2.11100 A46 2.13261 0.00021 0.00000 0.00055 0.00055 2.13316 A47 2.07358 -0.00011 0.00000 -0.00060 -0.00060 2.07297 A48 2.07700 -0.00010 0.00000 0.00005 0.00005 2.07705 A49 2.07738 -0.00008 0.00000 0.00062 0.00062 2.07800 A50 2.07728 0.00034 0.00000 0.00130 0.00130 2.07858 A51 2.12853 -0.00026 0.00000 -0.00192 -0.00192 2.12661 A52 2.11827 0.00022 0.00000 -0.00024 -0.00024 2.11803 A53 2.08936 -0.00025 0.00000 -0.00128 -0.00128 2.08808 A54 2.07552 0.00003 0.00000 0.00153 0.00153 2.07705 A55 2.09396 0.00027 0.00000 0.00030 0.00029 2.09426 A56 2.07937 -0.00015 0.00000 -0.00091 -0.00091 2.07846 A57 2.10980 -0.00012 0.00000 0.00063 0.00063 2.11043 A58 1.82400 0.00465 0.00000 0.06941 0.06879 1.89279 A59 1.58271 0.00538 0.00000 0.18377 0.18423 1.76694 A60 1.83622 0.00029 0.00000 -0.00967 -0.00967 1.82655 A61 3.15428 0.00095 0.00000 -0.02641 -0.02637 3.12791 A62 2.99972 0.00528 0.00000 0.13147 0.13149 3.13121 D1 3.13979 -0.00001 0.00000 0.00303 0.00303 -3.14037 D2 -1.07033 0.00001 0.00000 0.00312 0.00312 -1.06722 D3 1.06622 0.00001 0.00000 0.00329 0.00329 1.06951 D4 0.00243 0.00002 0.00000 -0.00014 -0.00014 0.00229 D5 3.13349 0.00014 0.00000 0.00297 0.00297 3.13646 D6 3.13987 0.00005 0.00000 0.00285 0.00285 -3.14046 D7 0.00541 -0.00006 0.00000 -0.00077 -0.00076 0.00465 D8 0.00915 -0.00007 0.00000 -0.00035 -0.00035 0.00881 D9 -3.12531 -0.00019 0.00000 -0.00396 -0.00396 -3.12927 D10 -3.13249 -0.00022 0.00000 -0.00502 -0.00502 -3.13751 D11 -0.00163 -0.00013 0.00000 -0.00255 -0.00255 -0.00419 D12 -0.00089 -0.00010 0.00000 -0.00207 -0.00207 -0.00296 D13 3.12997 -0.00001 0.00000 0.00040 0.00039 3.13036 D14 -0.00129 0.00011 0.00000 0.00079 0.00079 -0.00050 D15 -3.12242 -0.00031 0.00000 -0.00761 -0.00761 -3.13003 D16 3.13331 0.00022 0.00000 0.00432 0.00432 3.13764 D17 0.01218 -0.00020 0.00000 -0.00407 -0.00407 0.00811 D18 3.14122 -0.00038 0.00000 -0.00482 -0.00482 3.13640 D19 -0.01454 0.00004 0.00000 0.00119 0.00119 -0.01335 D20 -0.02099 0.00004 0.00000 0.00362 0.00362 -0.01737 D21 3.10643 0.00046 0.00000 0.00963 0.00963 3.11606 D22 -1.36450 0.00367 0.00000 0.14555 0.14549 -1.21901 D23 2.84413 0.00061 0.00000 0.10144 0.10163 2.94577 D24 0.82759 -0.00232 0.00000 0.04558 0.04545 0.87304 D25 1.79166 0.00325 0.00000 0.13938 0.13931 1.93098 D26 -0.28289 0.00019 0.00000 0.09526 0.09546 -0.18743 D27 -2.29943 -0.00274 0.00000 0.03941 0.03928 -2.26015 D28 0.02301 -0.00021 0.00000 -0.00366 -0.00366 0.01934 D29 -3.12699 0.00003 0.00000 -0.00289 -0.00289 -3.12988 D30 -3.13268 0.00020 0.00000 0.00231 0.00231 -3.13037 D31 0.00050 0.00044 0.00000 0.00309 0.00309 0.00359 D32 -3.05924 -0.00088 0.00000 -0.02567 -0.02621 -3.08545 D33 0.90763 0.00014 0.00000 -0.00837 -0.00896 0.89867 D34 -0.98900 -0.00160 0.00000 -0.02873 -0.02930 -1.01830 D35 -1.00460 0.00078 0.00000 0.00120 0.00146 -1.00314 D36 2.96227 0.00180 0.00000 0.01850 0.01871 2.98098 D37 1.06565 0.00007 0.00000 -0.00186 -0.00163 1.06402 D38 1.04934 -0.00059 0.00000 -0.00583 -0.00547 1.04387 D39 -1.26697 0.00043 0.00000 0.01147 0.01178 -1.25519 D40 3.11958 -0.00130 0.00000 -0.00889 -0.00856 3.11103 D41 0.87471 -0.00095 0.00000 -0.22467 -0.22510 0.64961 D42 3.04178 0.00250 0.00000 -0.22888 -0.22860 2.81318 D43 0.50474 0.00162 0.00000 0.01806 0.01802 0.52276 D44 -2.73068 0.00193 0.00000 0.02593 0.02589 -2.70479 D45 2.82605 -0.00056 0.00000 -0.00446 -0.00448 2.82157 D46 -0.40937 -0.00025 0.00000 0.00341 0.00340 -0.40597 D47 -1.53736 -0.00172 0.00000 -0.01078 -0.01073 -1.54809 D48 1.51041 -0.00141 0.00000 -0.00291 -0.00286 1.50755 D49 0.54389 -0.00005 0.00000 -0.12589 -0.12612 0.41777 D50 2.77952 -0.00034 0.00000 -0.15023 -0.15014 2.62938 D51 -1.48883 0.00038 0.00000 -0.12906 -0.12892 -1.61775 D52 3.04533 0.00026 0.00000 0.00507 0.00506 3.05039 D53 -0.09710 0.00017 0.00000 -0.00281 -0.00282 -0.09992 D54 -0.00520 -0.00005 0.00000 -0.00279 -0.00279 -0.00798 D55 3.13556 -0.00014 0.00000 -0.01067 -0.01066 3.12489 D56 -3.04869 -0.00031 0.00000 -0.00412 -0.00412 -3.05281 D57 0.09498 -0.00027 0.00000 -0.00446 -0.00446 0.09052 D58 0.00490 0.00005 0.00000 0.00329 0.00329 0.00820 D59 -3.13461 0.00009 0.00000 0.00295 0.00295 -3.13166 D60 0.00257 0.00002 0.00000 0.00021 0.00021 0.00279 D61 3.14016 -0.00002 0.00000 -0.00160 -0.00161 3.13856 D62 -3.13819 0.00010 0.00000 0.00801 0.00801 -3.13018 D63 -0.00060 0.00007 0.00000 0.00619 0.00619 0.00559 D64 0.00060 0.00002 0.00000 0.00204 0.00204 0.00264 D65 3.14000 -0.00004 0.00000 -0.00058 -0.00058 3.13942 D66 -3.13704 0.00006 0.00000 0.00383 0.00383 -3.13321 D67 0.00236 -0.00001 0.00000 0.00121 0.00121 0.00357 D68 -0.00090 -0.00002 0.00000 -0.00156 -0.00156 -0.00245 D69 3.13522 -0.00004 0.00000 -0.00235 -0.00235 3.13287 D70 -3.14029 0.00005 0.00000 0.00106 0.00106 -3.13923 D71 -0.00418 0.00003 0.00000 0.00028 0.00027 -0.00391 D72 3.14116 0.00000 0.00000 0.00110 0.00110 -3.14092 D73 0.00055 0.00006 0.00000 0.00136 0.00136 0.00191 D74 -0.00262 -0.00006 0.00000 -0.00151 -0.00151 -0.00413 D75 3.13996 -0.00001 0.00000 -0.00125 -0.00125 3.13870 D76 -0.00198 -0.00002 0.00000 -0.00119 -0.00119 -0.00317 D77 3.13753 -0.00006 0.00000 -0.00085 -0.00085 3.13668 D78 -3.13802 -0.00000 0.00000 -0.00039 -0.00039 -3.13841 D79 0.00149 -0.00004 0.00000 -0.00005 -0.00005 0.00144 D80 -2.05314 -0.00190 0.00000 0.17697 0.17653 -1.87662 D81 -0.01560 0.00024 0.00000 0.00415 0.00415 -0.01145 D82 3.13692 0.00015 0.00000 0.00165 0.00165 3.13857 D83 3.13434 -0.00000 0.00000 0.00339 0.00339 3.13773 D84 0.00367 -0.00009 0.00000 0.00089 0.00089 0.00456 Item Value Threshold Converged? Maximum Force 0.009221 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.404893 0.001800 NO RMS Displacement 0.109060 0.001200 NO Predicted change in Energy=-4.568057D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.996372 -0.926826 -0.672173 2 8 0 -6.255312 -0.333480 0.397525 3 6 0 -4.925538 -0.077295 0.197382 4 6 0 -4.233859 -0.355309 -0.992554 5 6 0 -2.870952 -0.051427 -1.084605 6 6 0 -2.172409 0.526748 -0.016263 7 6 0 -0.691522 0.846689 -0.123797 8 6 0 0.184187 -0.390338 -0.159925 9 6 0 1.632267 -0.213142 -0.190216 10 6 0 2.291773 0.899466 0.405604 11 6 0 3.672077 0.990017 0.455194 12 6 0 4.458315 -0.038815 -0.098474 13 6 0 3.844894 -1.153742 -0.702993 14 6 0 2.464466 -1.228118 -0.744089 15 1 0 1.995236 -2.091337 -1.217454 16 1 0 4.460274 -1.939049 -1.134924 17 7 0 5.884856 0.051456 -0.052074 18 8 0 6.565877 -0.867100 -0.547193 19 8 0 6.411932 1.045477 0.483345 20 1 0 4.157743 1.848806 0.911856 21 1 0 1.702104 1.709990 0.829411 22 1 0 -0.153538 -1.103884 -0.924277 23 1 0 -0.438216 1.468994 0.752468 24 6 0 -2.886147 0.812110 1.157766 25 6 0 -4.243234 0.510920 1.273486 26 1 0 -4.790015 0.733100 2.189687 27 1 0 -2.372340 1.272647 2.003239 28 1 0 -2.349114 -0.262683 -2.018453 29 1 0 -4.738627 -0.800107 -1.846734 30 1 0 -8.018375 -1.038543 -0.298766 31 1 0 -6.997959 -0.278552 -1.560403 32 1 0 -6.590457 -1.914401 -0.935097 33 8 0 -0.374568 1.598741 -1.335396 34 1 0 -1.096741 2.220359 -1.507954 35 1 0 -0.068176 -1.043919 0.936933 36 8 0 -0.348221 -1.737853 2.070417 37 1 0 -1.235790 -1.448463 2.321330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430204 0.000000 3 C 2.401288 1.368937 0.000000 4 C 2.839147 2.453379 1.404159 0.000000 5 C 4.237395 3.705423 2.421876 1.399405 0.000000 6 C 5.080720 4.193007 2.826700 2.445556 1.401287 7 C 6.572458 5.711421 4.345549 3.840272 2.545522 8 C 7.218771 6.463832 5.131759 4.495957 3.209949 9 C 8.671508 7.910362 6.570654 5.922449 4.594025 10 C 9.527150 8.635559 7.286082 6.790669 5.456982 11 C 10.897755 10.015390 8.667445 8.149215 6.801972 12 C 11.503371 10.729149 9.388594 8.743765 7.395320 13 C 10.843684 10.193043 8.881998 8.123274 6.816400 14 C 9.465908 8.839581 7.538098 6.759518 5.474234 15 H 9.083085 8.588932 7.345423 6.470394 5.278131 16 H 11.510581 10.943036 9.660985 8.838351 7.570504 17 N 12.933197 12.154587 10.814038 10.170464 8.817078 18 O 13.562956 12.867017 11.542564 10.821024 9.487248 19 O 13.601758 12.742368 11.396517 10.838512 9.478059 20 H 11.602912 10.651696 9.312697 8.882786 7.549788 21 H 9.212548 8.226954 6.893438 6.543751 5.261073 22 H 6.849765 6.290654 5.008392 4.148981 2.918512 23 H 7.125936 6.100287 4.778617 4.558518 3.406570 24 C 4.823538 3.638903 2.423322 2.793398 2.402947 25 C 3.665033 2.351335 1.403401 2.425980 2.785675 26 H 3.976632 2.548829 2.155083 3.408900 3.875471 27 H 5.777299 4.498381 3.406212 3.884620 3.396552 28 H 4.883704 4.593511 3.403271 2.147862 1.090420 29 H 2.548150 2.748595 2.176191 1.087317 2.151644 30 H 1.093802 2.022455 3.276553 3.907776 5.299802 31 H 1.099642 2.094761 2.724930 2.822870 4.160548 32 H 1.099637 2.094639 2.725697 2.826238 4.162661 33 O 7.118051 6.428036 5.086240 4.339353 3.002979 34 H 6.738616 6.063316 4.779861 4.091603 2.913427 35 H 7.113567 6.251107 5.007521 4.642200 3.595443 36 O 7.237228 6.297980 5.217043 5.137256 4.377484 37 H 6.512870 5.489973 4.472750 4.600568 4.028133 6 7 8 9 10 6 C 0.000000 7 C 1.518865 0.000000 8 C 2.532831 1.516050 0.000000 9 C 3.879853 2.554927 1.459196 0.000000 10 C 4.499535 3.030363 2.534825 1.424024 0.000000 11 C 5.881744 4.404177 3.801201 2.454582 1.384160 12 C 6.655307 5.225474 4.288999 2.832905 2.414201 13 C 6.285187 4.991619 3.778688 2.458330 2.803004 14 C 5.010978 3.827512 2.498559 1.424608 2.424506 15 H 5.066211 4.128771 2.700308 2.171309 3.415722 16 H 7.164080 5.943376 4.651241 3.445120 3.890088 17 N 8.071350 6.624672 5.718779 4.263051 3.720058 18 O 8.864668 7.469014 6.411181 4.989549 4.721921 19 O 8.614499 7.132124 6.423407 4.988286 4.123478 20 H 6.532998 5.058872 4.685256 3.441543 2.153922 21 H 4.138487 2.717230 2.773849 2.177832 1.088242 22 H 2.749416 2.175990 1.098836 2.126351 3.429510 23 H 2.118065 1.104204 2.162629 2.829335 2.810253 24 C 1.403281 2.541649 3.550935 4.825377 5.232995 25 C 2.439676 3.831423 4.740147 6.098214 6.603826 26 H 3.429381 4.707733 5.614755 6.914117 7.304954 27 H 2.162111 2.744243 3.739068 4.801634 4.944255 28 H 2.159442 2.751007 3.144525 4.381359 5.363252 29 H 3.420036 4.696755 5.219898 6.608848 7.575493 30 H 6.058487 7.567529 8.229305 9.686484 10.514331 31 H 5.130187 6.565147 7.318269 8.738564 9.568283 32 H 5.130557 6.563479 6.987093 8.429848 9.413253 33 O 2.474170 1.460827 2.377052 2.936281 3.260282 34 H 2.500104 1.991749 3.205261 3.886624 4.109561 35 H 2.793452 2.255683 1.301519 2.202762 3.102969 36 O 3.579149 3.407680 2.659639 3.370095 4.086150 37 H 3.200477 3.397439 3.048375 4.007447 4.650428 11 12 13 14 15 11 C 0.000000 12 C 1.408266 0.000000 13 C 2.442737 1.408826 0.000000 14 C 2.795841 2.409708 1.383041 0.000000 15 H 3.886425 3.395839 2.136584 1.090596 0.000000 16 H 3.424786 2.164514 1.087182 2.154396 2.471117 17 N 2.456543 1.430147 2.457161 3.716888 4.591167 18 O 3.581584 2.308511 2.740471 4.121974 4.778992 19 O 2.740560 2.308857 3.582407 4.717872 5.677986 20 H 1.087166 2.161995 3.423581 3.882886 4.973443 21 H 2.130538 3.393520 3.891114 3.419002 4.327317 22 H 4.574134 4.804738 4.004861 2.627137 2.382907 23 H 4.148772 5.193612 5.228971 4.235524 4.741123 24 C 6.598149 7.499555 7.254923 6.033958 6.156263 25 C 7.971907 8.826179 8.490900 7.217209 7.203821 26 H 8.641845 9.558406 9.299969 8.067274 8.100968 27 H 6.245903 7.266015 7.201740 6.098880 6.384746 28 H 6.628947 7.076547 6.394541 5.072142 4.781103 29 H 8.901874 9.392535 8.666604 7.299559 6.885359 30 H 11.889078 12.518281 11.870712 10.494008 10.110626 31 H 10.932593 11.551663 10.911855 9.544922 9.180488 32 H 10.755843 11.238021 10.465612 9.082902 8.592156 33 O 4.466777 5.250554 5.077396 4.049801 4.387090 34 H 5.301822 6.160287 6.037571 5.015742 5.313702 35 H 4.284678 4.750939 4.244235 3.045331 3.161667 36 O 5.119866 5.540181 5.061147 4.011544 4.053004 37 H 5.789284 6.345501 5.920028 4.810119 4.834853 16 17 18 19 20 16 H 0.000000 17 N 2.676584 0.000000 18 O 2.434761 1.246065 0.000000 19 O 3.916012 1.246018 2.177995 0.000000 20 H 4.316095 2.672554 3.912043 2.431116 0.000000 21 H 4.978111 4.585102 5.673862 4.769047 2.460940 22 H 4.693521 6.209489 6.734151 7.050287 5.538674 23 H 6.258771 6.529773 7.496918 6.868502 4.614380 24 C 8.172833 8.886664 9.750251 9.325426 7.124016 25 C 9.357021 10.224795 11.047656 10.697787 8.514525 26 H 10.186327 10.928998 11.790141 11.335466 9.107141 27 H 8.176043 8.596331 9.538079 8.917686 6.645680 28 H 7.068139 8.471339 9.055771 9.204683 7.442062 29 H 9.296431 10.807606 11.379152 11.539948 9.683592 30 H 12.539009 13.948074 14.587375 14.600979 12.572201 31 H 11.585741 12.975010 13.614354 13.629202 11.622711 32 H 11.052565 12.660085 13.203652 13.410256 11.536757 33 O 5.994317 6.574298 7.407524 7.047730 5.065029 34 H 6.951276 7.454288 8.316921 7.856575 5.796821 35 H 5.059714 6.133234 6.800334 6.823717 5.121219 36 O 5.782415 6.823331 7.444115 7.481002 5.874530 37 H 6.680682 7.654175 8.332611 8.251398 6.476789 21 22 23 24 25 21 H 0.000000 22 H 3.799568 0.000000 23 H 2.155220 3.084188 0.000000 24 C 4.686796 3.933584 2.566735 0.000000 25 C 6.081285 4.915625 3.958223 1.394917 0.000000 26 H 6.704646 5.879473 4.641691 2.166983 1.089843 27 H 4.262656 4.375081 2.311669 1.091291 2.147793 28 H 5.330491 2.593337 3.785266 3.395872 3.875953 29 H 7.412514 4.686816 5.513456 3.880457 3.420523 30 H 10.164395 7.889942 8.053051 5.646783 4.373156 31 H 9.238864 6.923289 7.171716 5.048265 4.030223 32 H 9.220427 6.487756 7.221171 5.053301 4.033544 33 O 3.001889 2.742637 2.092860 3.625283 4.791263 34 H 3.682022 3.504412 2.471378 3.505881 4.534205 35 H 3.275586 1.864131 2.546702 3.381504 4.467875 36 O 4.198994 3.067248 3.468279 3.711645 4.567626 37 H 4.564303 3.438599 3.407200 3.031130 3.739236 26 27 28 29 30 26 H 0.000000 27 H 2.484155 0.000000 28 H 4.965684 4.304856 0.000000 29 H 4.318108 4.971712 2.455215 0.000000 30 H 4.444482 6.520624 5.974931 3.634530 0.000000 31 H 4.467844 6.041698 4.671384 2.336363 1.791804 32 H 4.473827 6.048438 4.678763 2.345636 1.791924 33 O 5.715918 3.904346 2.798267 5.006091 8.152156 34 H 5.433670 3.854061 2.827463 4.743555 7.745424 35 H 5.198361 3.436955 3.814094 5.442551 8.045660 36 O 5.084227 3.628317 4.785243 5.958112 8.058121 37 H 4.172417 2.966036 4.634574 5.482972 7.282609 31 32 33 34 35 31 H 0.000000 32 H 1.798073 0.000000 33 O 6.887973 7.151202 0.000000 34 H 6.408720 6.899661 0.968359 0.000000 35 H 7.405699 6.841227 3.498715 4.206058 0.000000 36 O 7.715661 6.930353 4.767926 5.388178 1.358218 37 H 7.045505 6.284415 4.837231 5.304998 1.855676 36 37 36 O 0.000000 37 H 0.966686 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.005724 -0.952590 -0.449536 2 8 0 -6.260985 -0.083877 0.408476 3 6 0 -4.925729 0.082810 0.156892 4 6 0 -4.231721 -0.540861 -0.892417 5 6 0 -2.863168 -0.297493 -1.054180 6 6 0 -2.161196 0.556951 -0.193504 7 6 0 -0.674307 0.809393 -0.373466 8 6 0 0.179838 -0.397201 -0.037350 9 6 0 1.630955 -0.258220 -0.102135 10 6 0 2.306146 0.969902 0.150209 11 6 0 3.687492 1.050363 0.186367 12 6 0 4.459001 -0.106927 -0.034237 13 6 0 3.829900 -1.340495 -0.293718 14 6 0 2.448661 -1.403006 -0.326475 15 1 0 1.967322 -2.359722 -0.532403 16 1 0 4.434093 -2.226802 -0.470848 17 7 0 5.886591 -0.028356 -0.000541 18 8 0 6.554471 -1.061521 -0.198492 19 8 0 6.427673 1.070702 0.227193 20 1 0 4.185289 1.997719 0.377794 21 1 0 1.728151 1.877567 0.312492 22 1 0 -0.165613 -1.297721 -0.563817 23 1 0 -0.415544 1.656600 0.285737 24 6 0 -2.877033 1.183333 0.838204 25 6 0 -4.239866 0.949365 1.021882 26 1 0 -4.788296 1.437543 1.827279 27 1 0 -2.360454 1.862959 1.518035 28 1 0 -2.339377 -0.780006 -1.879916 29 1 0 -4.738934 -1.208114 -1.585070 30 1 0 -8.031799 -0.935123 -0.071028 31 1 0 -6.990515 -0.591998 -1.488263 32 1 0 -6.615536 -1.979845 -0.408293 33 8 0 -0.336810 1.170043 -1.748255 34 1 0 -1.046927 1.724890 -2.102652 35 1 0 -0.090652 -0.698154 1.199669 36 8 0 -0.389749 -1.026587 2.483191 37 1 0 -1.273646 -0.663319 2.628950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0671874 0.0959557 0.0955743 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.1022457122 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.48D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.959651 0.281193 0.000893 -0.000454 Ang= 32.66 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25351947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1848. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2757 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1848. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-13 for 1967 1966. Error on total polarization charges = 0.02734 SCF Done: E(RB3LYP) = -1012.24761732 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0062 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 -0.000036951 -0.000040929 -0.000001616 2 8 0.000130687 0.000084403 0.000031791 3 6 -0.000137532 -0.000315717 -0.000815112 4 6 -0.000794538 0.000131903 0.000461158 5 6 0.000386386 0.000026008 0.000173928 6 6 0.000781128 0.001138451 -0.004168502 7 6 0.003936672 -0.000512577 -0.001987711 8 6 0.001141063 -0.004933393 0.005652529 9 6 -0.001958800 -0.000357968 0.000860841 10 6 0.000760653 0.000307381 -0.000340053 11 6 -0.000401239 0.000152671 0.000015218 12 6 0.000771281 -0.000011111 0.000186156 13 6 -0.000417398 -0.000044398 -0.000155160 14 6 0.000270151 -0.000294597 -0.000012996 15 1 -0.000027189 -0.000013714 0.000051987 16 1 -0.000011863 0.000014679 -0.000003133 17 7 -0.000949497 -0.000056807 -0.000099215 18 8 0.000263061 -0.000231634 -0.000117053 19 8 0.000290268 0.000323212 0.000158563 20 1 -0.000028599 -0.000028073 0.000001771 21 1 0.000305777 -0.000022553 0.000333465 22 1 -0.000225682 0.001660375 -0.001090408 23 1 0.001121038 -0.000378417 -0.002177709 24 6 -0.000444699 -0.000715134 0.000938881 25 6 0.000720231 0.000188558 0.000044574 26 1 0.000036041 -0.000000223 -0.000020240 27 1 -0.000114964 0.000204076 -0.000258911 28 1 -0.000088401 -0.000338582 0.000280704 29 1 0.000035102 -0.000038829 0.000102538 30 1 0.000024474 -0.000010060 -0.000006300 31 1 0.000000871 0.000031361 -0.000006015 32 1 0.000008235 0.000001631 -0.000002494 33 8 -0.007387591 0.003084075 0.000072564 34 1 0.001453330 0.000709276 0.001286162 35 1 0.000109016 0.000584459 0.000790257 36 8 0.000445626 -0.000245736 0.000136669 37 1 0.000033853 -0.000052071 -0.000317132 ------------------------------------------------------------------- Cartesian Forces: Max 0.007387591 RMS 0.001304641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009157516 RMS 0.001096390 Search for a saddle point. Step number 18 out of a maximum of 195 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 --- -0.06079 -0.00538 0.00014 0.00253 0.00417 Eigenvalues --- 0.00438 0.00440 0.00709 0.01349 0.01436 Eigenvalues --- 0.01570 0.01701 0.01750 0.01797 0.01832 Eigenvalues --- 0.01855 0.01994 0.02041 0.02067 0.02111 Eigenvalues --- 0.02181 0.02312 0.02386 0.02419 0.02533 Eigenvalues --- 0.02730 0.02790 0.02806 0.02808 0.02856 Eigenvalues --- 0.03219 0.04137 0.04184 0.05330 0.05723 Eigenvalues --- 0.06969 0.07446 0.08309 0.08406 0.08709 Eigenvalues --- 0.10063 0.10787 0.10795 0.11083 0.11310 Eigenvalues --- 0.11346 0.11647 0.11715 0.12116 0.12424 Eigenvalues --- 0.12549 0.12713 0.13689 0.14511 0.17306 Eigenvalues --- 0.17647 0.17797 0.18083 0.18397 0.18829 Eigenvalues --- 0.19397 0.19624 0.20725 0.21404 0.21847 Eigenvalues --- 0.22062 0.23203 0.25503 0.27941 0.29248 Eigenvalues --- 0.31997 0.32627 0.32978 0.33154 0.33976 Eigenvalues --- 0.34065 0.34248 0.34548 0.35468 0.35670 Eigenvalues --- 0.35734 0.35851 0.36105 0.36477 0.36492 Eigenvalues --- 0.36710 0.36778 0.37425 0.39383 0.40323 Eigenvalues --- 0.41117 0.41955 0.44198 0.44837 0.45105 Eigenvalues --- 0.45903 0.46416 0.49052 0.49873 0.50271 Eigenvalues --- 0.51738 0.52322 0.52331 0.52573 0.68014 Eigenvectors required to have negative eigenvalues: R38 R19 D35 D46 D43 1 -0.82603 0.52012 0.05491 0.05438 -0.05399 D32 D38 D39 D33 D36 1 0.05264 0.05150 -0.05093 -0.04979 -0.04752 RFO step: Lambda0=8.354095419D-06 Lambda=-5.74763712D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13400238 RMS(Int)= 0.01340289 Iteration 2 RMS(Cart)= 0.01527872 RMS(Int)= 0.00067032 Iteration 3 RMS(Cart)= 0.00050307 RMS(Int)= 0.00044734 Iteration 4 RMS(Cart)= 0.00000070 RMS(Int)= 0.00044734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70269 0.00002 0.00000 -0.00017 -0.00017 2.70253 R2 2.06699 -0.00002 0.00000 -0.00009 -0.00009 2.06690 R3 2.07802 0.00002 0.00000 0.00017 0.00017 2.07820 R4 2.07801 0.00000 0.00000 0.00003 0.00003 2.07804 R5 2.58692 -0.00013 0.00000 0.00035 0.00035 2.58726 R6 2.65348 -0.00068 0.00000 -0.00355 -0.00355 2.64992 R7 2.65204 0.00030 0.00000 0.00122 0.00122 2.65327 R8 2.64449 0.00050 0.00000 0.00285 0.00285 2.64734 R9 2.05473 -0.00008 0.00000 -0.00032 -0.00032 2.05441 R10 2.64805 -0.00004 0.00000 -0.00086 -0.00086 2.64718 R11 2.06059 -0.00022 0.00000 -0.00053 -0.00053 2.06007 R12 2.87024 -0.00080 0.00000 -0.00229 -0.00229 2.86795 R13 2.65182 0.00040 0.00000 0.00384 0.00384 2.65565 R14 2.86492 0.00272 0.00000 0.00861 0.00861 2.87353 R15 2.08664 -0.00044 0.00000 -0.00281 -0.00259 2.08405 R16 2.76056 0.00116 0.00000 -0.01319 -0.01304 2.74752 R17 2.75748 -0.00118 0.00000 0.00114 0.00114 2.75862 R18 2.07650 -0.00025 0.00000 -0.00126 -0.00126 2.07524 R19 2.45951 0.00026 0.00000 -0.01992 -0.01992 2.43960 R20 2.69101 0.00069 0.00000 0.00185 0.00185 2.69287 R21 2.69212 0.00023 0.00000 0.00099 0.00099 2.69311 R22 2.61568 -0.00026 0.00000 -0.00048 -0.00048 2.61520 R23 2.05648 -0.00005 0.00000 0.00118 0.00118 2.05766 R24 2.66124 0.00010 0.00000 -0.00036 -0.00036 2.66088 R25 2.05445 -0.00003 0.00000 -0.00018 -0.00018 2.05426 R26 2.66230 0.00017 0.00000 -0.00020 -0.00020 2.66210 R27 2.70259 -0.00039 0.00000 -0.00078 -0.00078 2.70181 R28 2.61357 -0.00022 0.00000 -0.00036 -0.00036 2.61321 R29 2.05448 -0.00002 0.00000 -0.00001 -0.00001 2.05446 R30 2.06093 0.00000 0.00000 -0.00007 -0.00007 2.06086 R31 2.35472 0.00036 0.00000 -0.00011 -0.00011 2.35461 R32 2.35463 0.00045 0.00000 0.00015 0.00015 2.35478 R33 3.95493 -0.00179 0.00000 -0.02718 -0.02740 3.92753 R34 2.63601 -0.00051 0.00000 -0.00231 -0.00231 2.63370 R35 2.06224 -0.00017 0.00000 -0.00094 -0.00094 2.06131 R36 2.05950 -0.00004 0.00000 0.00002 0.00002 2.05953 R37 1.82993 -0.00086 0.00000 -0.00356 -0.00356 1.82637 R38 2.56666 -0.00010 0.00000 0.01811 0.01811 2.58477 R39 1.82677 -0.00013 0.00000 0.00011 0.00011 1.82688 A1 1.84541 0.00001 0.00000 0.00029 0.00029 1.84571 A2 1.93940 -0.00003 0.00000 -0.00041 -0.00041 1.93898 A3 1.93923 -0.00000 0.00000 0.00013 0.00013 1.93936 A4 1.91199 0.00001 0.00000 0.00016 0.00016 1.91215 A5 1.91219 0.00000 0.00000 -0.00011 -0.00011 1.91208 A6 1.91437 0.00001 0.00000 -0.00004 -0.00004 1.91433 A7 2.06192 -0.00004 0.00000 -0.00092 -0.00092 2.06100 A8 2.17165 0.00009 0.00000 0.00166 0.00166 2.17331 A9 2.02484 -0.00000 0.00000 0.00013 0.00013 2.02497 A10 2.08667 -0.00008 0.00000 -0.00176 -0.00177 2.08490 A11 2.08575 0.00004 0.00000 0.00113 0.00111 2.08686 A12 2.11537 -0.00004 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2.14813 0.00131 0.00000 0.01056 0.01056 2.15869 A32 2.09585 -0.00096 0.00000 -0.00728 -0.00728 2.08857 A33 2.03620 -0.00035 0.00000 -0.00320 -0.00320 2.03300 A34 2.12697 0.00011 0.00000 0.00152 0.00151 2.12848 A35 2.08739 0.00029 0.00000 0.00448 0.00448 2.09186 A36 2.06879 -0.00039 0.00000 -0.00595 -0.00596 2.06284 A37 2.08848 0.00010 0.00000 0.00077 0.00078 2.08925 A38 2.10855 -0.00007 0.00000 -0.00123 -0.00123 2.10732 A39 2.08614 -0.00004 0.00000 0.00047 0.00046 2.08661 A40 2.09875 -0.00014 0.00000 -0.00146 -0.00146 2.09729 A41 2.09212 0.00007 0.00000 0.00061 0.00061 2.09273 A42 2.09230 0.00007 0.00000 0.00084 0.00084 2.09314 A43 2.08277 0.00013 0.00000 0.00081 0.00081 2.08358 A44 2.08940 -0.00006 0.00000 -0.00012 -0.00012 2.08927 A45 2.11100 -0.00007 0.00000 -0.00069 -0.00069 2.11031 A46 2.13316 0.00015 0.00000 0.00159 0.00159 2.13475 A47 2.07297 -0.00011 0.00000 -0.00103 -0.00103 2.07195 A48 2.07705 -0.00005 0.00000 -0.00057 -0.00057 2.07648 A49 2.07800 0.00004 0.00000 -0.00009 -0.00009 2.07791 A50 2.07858 0.00011 0.00000 0.00017 0.00017 2.07875 A51 2.12661 -0.00015 0.00000 -0.00008 -0.00008 2.12652 A52 2.11803 0.00005 0.00000 0.00191 0.00187 2.11990 A53 2.08808 -0.00007 0.00000 -0.00292 -0.00294 2.08514 A54 2.07705 0.00001 0.00000 0.00110 0.00108 2.07813 A55 2.09426 0.00019 0.00000 0.00121 0.00120 2.09546 A56 2.07846 -0.00007 0.00000 -0.00041 -0.00040 2.07806 A57 2.11043 -0.00012 0.00000 -0.00080 -0.00079 2.10964 A58 1.89279 -0.00008 0.00000 -0.04490 -0.04554 1.84725 A59 1.76694 -0.00104 0.00000 0.02392 0.02510 1.79204 A60 1.82655 -0.00040 0.00000 -0.01404 -0.01404 1.81251 A61 3.12791 0.00084 0.00000 0.03592 0.03567 3.16358 A62 3.13121 -0.00073 0.00000 0.00285 0.00287 3.13408 D1 -3.14037 -0.00002 0.00000 0.00429 0.00429 -3.13608 D2 -1.06722 -0.00002 0.00000 0.00443 0.00443 -1.06279 D3 1.06951 -0.00002 0.00000 0.00417 0.00417 1.07369 D4 0.00229 -0.00004 0.00000 -0.00627 -0.00628 -0.00399 D5 3.13646 0.00002 0.00000 -0.00078 -0.00078 3.13568 D6 -3.14046 0.00000 0.00000 0.00087 0.00088 -3.13958 D7 0.00465 -0.00008 0.00000 -0.00867 -0.00868 -0.00402 D8 0.00881 -0.00005 0.00000 -0.00481 -0.00481 0.00400 D9 -3.12927 -0.00014 0.00000 -0.01435 -0.01436 3.13956 D10 -3.13751 -0.00002 0.00000 0.00013 0.00013 -3.13738 D11 -0.00419 -0.00003 0.00000 0.00104 0.00104 -0.00315 D12 -0.00296 0.00003 0.00000 0.00535 0.00535 0.00239 D13 3.13036 0.00002 0.00000 0.00626 0.00626 3.13662 D14 -0.00050 -0.00005 0.00000 -0.00830 -0.00833 -0.00884 D15 -3.13003 -0.00020 0.00000 -0.01886 -0.01886 3.13430 D16 3.13764 0.00004 0.00000 0.00106 0.00103 3.13867 D17 0.00811 -0.00012 0.00000 -0.00950 -0.00949 -0.00138 D18 3.13640 -0.00010 0.00000 0.00062 0.00057 3.13697 D19 -0.01335 0.00017 0.00000 0.02032 0.02029 0.00694 D20 -0.01737 0.00005 0.00000 0.01118 0.01118 -0.00619 D21 3.11606 0.00032 0.00000 0.03088 0.03090 -3.13622 D22 -1.21901 -0.00243 0.00000 0.17026 0.16987 -1.04914 D23 2.94577 -0.00005 0.00000 0.19781 0.19758 -3.13984 D24 0.87304 0.00342 0.00000 0.25110 0.25177 1.12481 D25 1.93098 -0.00271 0.00000 0.15000 0.14957 2.08055 D26 -0.18743 -0.00033 0.00000 0.17754 0.17728 -0.01015 D27 -2.26015 0.00314 0.00000 0.23084 0.23147 -2.02868 D28 0.01934 -0.00019 0.00000 -0.01973 -0.01969 -0.00035 D29 -3.12988 0.00002 0.00000 -0.00641 -0.00638 -3.13626 D30 -3.13037 0.00009 0.00000 -0.00007 -0.00013 -3.13050 D31 0.00359 0.00030 0.00000 0.01325 0.01319 0.01677 D32 -3.08545 -0.00085 0.00000 0.00298 0.00310 -3.08235 D33 0.89867 -0.00059 0.00000 0.03686 0.03667 0.93533 D34 -1.01830 -0.00126 0.00000 -0.01563 -0.01532 -1.03361 D35 -1.00314 -0.00020 0.00000 0.02243 0.02249 -0.98065 D36 2.98098 0.00006 0.00000 0.05631 0.05605 3.03703 D37 1.06402 -0.00062 0.00000 0.00382 0.00407 1.06809 D38 1.04387 0.00163 0.00000 0.06816 0.06810 1.11198 D39 -1.25519 0.00189 0.00000 0.10204 0.10167 -1.15353 D40 3.11103 0.00121 0.00000 0.04955 0.04968 -3.12247 D41 0.64961 0.00102 0.00000 -0.15915 -0.15528 0.49432 D42 2.81318 0.00049 0.00000 -0.15756 -0.16023 2.65295 D43 0.52276 0.00053 0.00000 0.03289 0.03294 0.55570 D44 -2.70479 0.00057 0.00000 0.03376 0.03381 -2.67098 D45 2.82157 -0.00048 0.00000 -0.01232 -0.01250 2.80907 D46 -0.40597 -0.00045 0.00000 -0.01146 -0.01163 -0.41760 D47 -1.54809 -0.00007 0.00000 0.02686 0.02699 -1.52110 D48 1.50755 -0.00004 0.00000 0.02773 0.02786 1.53541 D49 0.41777 -0.00059 0.00000 -0.28252 -0.28164 0.13613 D50 2.62938 0.00057 0.00000 -0.28023 -0.27999 2.34939 D51 -1.61775 0.00038 0.00000 -0.28112 -0.28223 -1.89998 D52 3.05039 0.00003 0.00000 0.00334 0.00334 3.05373 D53 -0.09992 0.00016 0.00000 0.01009 0.01011 -0.08981 D54 -0.00798 0.00003 0.00000 0.00272 0.00271 -0.00527 D55 3.12489 0.00016 0.00000 0.00947 0.00948 3.13437 D56 -3.05281 -0.00016 0.00000 -0.00462 -0.00461 -3.05742 D57 0.09052 -0.00012 0.00000 -0.00325 -0.00324 0.08727 D58 0.00820 -0.00005 0.00000 -0.00312 -0.00312 0.00508 D59 -3.13166 -0.00000 0.00000 -0.00175 -0.00175 -3.13341 D60 0.00279 -0.00000 0.00000 -0.00092 -0.00092 0.00187 D61 3.13856 0.00003 0.00000 0.00071 0.00070 3.13926 D62 -3.13018 -0.00013 0.00000 -0.00765 -0.00763 -3.13781 D63 0.00559 -0.00010 0.00000 -0.00602 -0.00601 -0.00042 D64 0.00264 -0.00001 0.00000 -0.00063 -0.00063 0.00202 D65 3.13942 -0.00004 0.00000 -0.00287 -0.00287 3.13654 D66 -3.13321 -0.00004 0.00000 -0.00222 -0.00222 -3.13542 D67 0.00357 -0.00006 0.00000 -0.00447 -0.00446 -0.00089 D68 -0.00245 -0.00000 0.00000 0.00024 0.00024 -0.00221 D69 3.13287 -0.00001 0.00000 -0.00101 -0.00101 3.13186 D70 -3.13923 0.00002 0.00000 0.00249 0.00249 -3.13674 D71 -0.00391 0.00002 0.00000 0.00124 0.00124 -0.00267 D72 -3.14092 0.00001 0.00000 -0.00065 -0.00065 -3.14158 D73 0.00191 -0.00000 0.00000 -0.00062 -0.00062 0.00129 D74 -0.00413 -0.00002 0.00000 -0.00290 -0.00290 -0.00703 D75 3.13870 -0.00003 0.00000 -0.00287 -0.00287 3.13584 D76 -0.00317 0.00003 0.00000 0.00170 0.00170 -0.00147 D77 3.13668 -0.00001 0.00000 0.00032 0.00032 3.13701 D78 -3.13841 0.00004 0.00000 0.00297 0.00297 -3.13545 D79 0.00144 -0.00001 0.00000 0.00159 0.00159 0.00303 D80 -1.87662 -0.00149 0.00000 0.13470 0.13541 -1.74120 D81 -0.01145 0.00009 0.00000 0.00718 0.00719 -0.00426 D82 3.13857 0.00010 0.00000 0.00625 0.00626 -3.13836 D83 3.13773 -0.00012 0.00000 -0.00603 -0.00606 3.13167 D84 0.00456 -0.00011 0.00000 -0.00697 -0.00698 -0.00242 Item Value Threshold Converged? Maximum Force 0.009158 0.000450 NO RMS Force 0.001096 0.000300 NO Maximum Displacement 0.590745 0.001800 NO RMS Displacement 0.141127 0.001200 NO Predicted change in Energy=-3.658382D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.956688 -1.011560 -0.683096 2 8 0 -6.261849 -0.298884 0.343805 3 6 0 -4.928060 -0.047272 0.164383 4 6 0 -4.188472 -0.444502 -0.958830 5 6 0 -2.824642 -0.133246 -1.033934 6 6 0 -2.173405 0.577699 -0.017681 7 6 0 -0.694443 0.908360 -0.098979 8 6 0 0.175648 -0.335588 -0.187142 9 6 0 1.627755 -0.186208 -0.196158 10 6 0 2.319283 0.856032 0.486606 11 6 0 3.701284 0.905960 0.539246 12 6 0 4.460406 -0.094361 -0.097752 13 6 0 3.816401 -1.140151 -0.787736 14 6 0 2.434647 -1.175035 -0.830313 15 1 0 1.943038 -1.985227 -1.369971 16 1 0 4.409931 -1.903565 -1.284597 17 7 0 5.888483 -0.043552 -0.051319 18 8 0 6.544609 -0.936929 -0.620446 19 8 0 6.442184 0.891762 0.558079 20 1 0 4.208613 1.711556 1.063987 21 1 0 1.756723 1.644134 0.984655 22 1 0 -0.164799 -0.968084 -1.017817 23 1 0 -0.399696 1.466732 0.805226 24 6 0 -2.934627 0.967517 1.097434 25 6 0 -4.290732 0.661318 1.195433 26 1 0 -4.872693 0.970994 2.063308 27 1 0 -2.457996 1.526791 1.903580 28 1 0 -2.268626 -0.458340 -1.913461 29 1 0 -4.652448 -0.995878 -1.772832 30 1 0 -7.991694 -1.093840 -0.339163 31 1 0 -6.927734 -0.462076 -1.635275 32 1 0 -6.534222 -2.017163 -0.822791 33 8 0 -0.563325 1.800303 -1.239656 34 1 0 -1.409349 2.261874 -1.312223 35 1 0 -0.059052 -1.038194 0.870161 36 8 0 -0.277088 -1.791065 1.991107 37 1 0 -1.018845 -1.349172 2.425992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430116 0.000000 3 C 2.400708 1.369122 0.000000 4 C 2.839120 2.452948 1.402280 0.000000 5 C 4.238906 3.706749 2.422338 1.400911 0.000000 6 C 5.084124 4.196957 2.830523 2.447683 1.400829 7 C 6.575941 5.713975 4.348115 3.844193 2.548889 8 C 7.181443 6.459460 5.123918 4.433160 3.124058 9 C 8.637764 7.908863 6.567192 5.871702 4.530841 10 C 9.534135 8.659679 7.310524 6.792021 5.454418 11 C 10.897861 10.037623 8.689923 8.143478 6.792832 12 C 11.468824 10.733292 9.392243 8.698687 7.345058 13 C 10.774364 10.176406 8.863775 8.036865 6.721453 14 C 9.393911 8.819027 7.514700 6.664526 5.365343 15 H 8.979139 8.549909 7.302184 6.335479 5.125771 16 H 11.417421 10.913917 9.630339 8.727401 7.452242 17 N 12.897077 12.159436 10.818695 10.125679 8.768816 18 O 13.501648 12.858547 11.533844 10.749698 9.412743 19 O 13.590177 12.761505 11.415745 10.821158 9.458288 20 H 11.624612 10.686024 9.347810 8.902326 7.567777 21 H 9.260542 8.275476 6.944064 6.594307 5.312503 22 H 6.800270 6.282981 4.993410 4.058024 2.787827 23 H 7.165973 6.139637 4.817569 4.595599 3.438430 24 C 4.823277 3.638974 2.423666 2.791800 2.401354 25 C 3.665339 2.352139 1.404048 2.423663 2.784031 26 H 3.976969 2.549320 2.155423 3.406627 3.873857 27 H 5.776879 4.498364 3.406420 3.882516 3.393985 28 H 4.878296 4.589826 3.399853 2.144136 1.090142 29 H 2.548979 2.748841 2.174538 1.087147 2.151970 30 H 1.093755 2.022564 3.276388 3.907701 5.301309 31 H 1.099735 2.094468 2.722045 2.821603 4.159940 32 H 1.099650 2.094664 2.726671 2.827421 4.165898 33 O 7.006527 6.275915 4.943255 4.273137 2.982363 34 H 6.471795 5.731201 4.460252 3.895238 2.795908 35 H 7.070410 6.268837 5.018694 4.555194 3.477499 36 O 7.237129 6.384165 5.292379 5.080776 4.288271 37 H 6.711064 5.738266 4.700189 4.724615 4.087843 6 7 8 9 10 6 C 0.000000 7 C 1.517654 0.000000 8 C 2.526036 1.520604 0.000000 9 C 3.881266 2.569071 1.459798 0.000000 10 C 4.529461 3.070536 2.543435 1.425005 0.000000 11 C 5.910152 4.441819 3.807780 2.456252 1.383904 12 C 6.668247 5.251468 4.292474 2.835848 2.414359 13 C 6.278675 5.001849 3.776654 2.459703 2.801795 14 C 4.996658 3.829698 2.494277 1.425134 2.423390 15 H 5.034121 4.116378 2.691479 2.171108 3.414848 16 H 7.148570 5.947036 4.646731 3.445942 3.888874 17 N 8.085859 6.651566 5.721907 4.265575 3.719920 18 O 8.869114 7.488717 6.411943 4.991898 4.721615 19 O 8.640515 7.166829 6.428935 4.990953 4.123675 20 H 6.571589 5.102702 4.692646 3.442426 2.152872 21 H 4.193789 2.779180 2.791452 2.181995 1.088867 22 H 2.724740 2.155418 1.098170 2.121251 3.429483 23 H 2.147929 1.102834 2.136393 2.800989 2.804875 24 C 1.405311 2.540340 3.608605 4.880552 5.290474 25 C 2.441662 3.830122 4.780574 6.138674 6.650763 26 H 3.430941 4.705017 5.679563 6.978548 7.363676 27 H 2.161715 2.739128 3.843912 4.902717 5.027935 28 H 2.162504 2.763742 2.994950 4.266729 5.341985 29 H 3.420870 4.700394 5.124539 6.525520 7.559078 30 H 6.062169 7.570758 8.203874 9.663232 10.526165 31 H 5.128488 6.564466 7.250595 8.680067 9.578471 32 H 5.137921 6.571576 6.946517 8.388262 9.399698 33 O 2.362274 1.453924 2.493170 3.136231 3.490137 34 H 2.257447 1.953216 3.244200 4.057426 4.372056 35 H 2.805327 2.265398 1.290980 2.169847 3.064585 36 O 3.638995 3.439410 2.658600 3.314834 4.001473 37 H 3.319243 3.402524 3.046742 3.902903 4.446036 11 12 13 14 15 11 C 0.000000 12 C 1.408075 0.000000 13 C 2.441455 1.408722 0.000000 14 C 2.794746 2.410022 1.382850 0.000000 15 H 3.885293 3.395741 2.136034 1.090560 0.000000 16 H 3.423742 2.164340 1.087175 2.153805 2.469720 17 N 2.456456 1.429735 2.457309 3.716998 4.590804 18 O 3.581287 2.308036 2.740876 4.122199 4.778616 19 O 2.741001 2.308678 3.582544 4.718012 5.677742 20 H 1.087070 2.162030 3.422709 3.881719 4.972241 21 H 2.127113 3.391736 3.890486 3.420732 4.330270 22 H 4.569802 4.796086 3.991553 2.614404 2.366764 23 H 4.147681 5.183916 5.206615 4.205643 4.704882 24 C 6.659631 7.565882 7.319324 6.093918 6.212761 25 C 8.022641 8.878390 8.538376 7.259929 7.241919 26 H 8.708622 9.639083 9.385401 8.147129 8.184183 27 H 6.339052 7.382260 7.329653 6.221897 6.513026 28 H 6.596736 6.979195 6.225727 4.879307 4.512747 29 H 8.873980 9.309282 8.527170 7.151738 6.681433 30 H 11.895232 12.494481 11.816703 10.438219 10.027764 31 H 10.935086 11.497345 10.798821 9.423930 9.004497 32 H 10.731513 11.185021 10.387770 9.008321 8.494961 33 O 4.706510 5.489223 5.294572 4.243588 4.541924 34 H 5.602233 6.440560 6.257581 5.178889 5.411073 35 H 4.246100 4.717327 4.216414 3.021402 3.150147 36 O 5.020886 5.448485 4.990222 3.961491 4.032804 37 H 5.561029 6.161658 5.809590 4.749784 4.856609 16 17 18 19 20 16 H 0.000000 17 N 2.677077 0.000000 18 O 2.435637 1.246005 0.000000 19 O 3.916549 1.246098 2.177963 0.000000 20 H 4.315724 2.673252 3.912629 2.432457 0.000000 21 H 4.977467 4.581808 5.671162 4.764617 2.454099 22 H 4.677013 6.199283 6.721237 7.042351 5.535442 23 H 6.233681 6.523483 7.485553 6.870444 4.622057 24 C 8.237701 8.954841 9.820078 9.392616 7.181963 25 C 9.403761 10.279478 11.102091 10.754293 8.564995 26 H 10.278068 11.013804 11.882655 11.414834 9.166090 27 H 8.312655 8.715006 9.668894 9.023682 6.721810 28 H 6.862017 8.377235 8.920428 9.154753 7.451730 29 H 9.120799 10.722955 11.256355 11.492919 9.690002 30 H 12.463940 13.922834 14.539871 14.597414 12.597086 31 H 11.434313 12.920507 13.518853 13.616108 11.663143 32 H 10.954481 12.602140 13.124925 13.369957 11.527002 33 O 6.201123 6.814527 7.641896 7.289338 5.299626 34 H 7.156512 7.756496 8.600950 8.186685 6.124600 35 H 5.036234 6.100132 6.770561 6.788828 5.080517 36 O 5.719357 6.726038 7.354271 7.375618 5.766231 37 H 6.599047 7.453382 8.164347 8.011107 6.208819 21 22 23 24 25 21 H 0.000000 22 H 3.811276 0.000000 23 H 2.171132 3.050737 0.000000 24 C 4.741234 3.986575 2.600091 0.000000 25 C 6.130422 4.957494 3.992632 1.393694 0.000000 26 H 6.750243 5.951271 4.672925 2.165416 1.089856 27 H 4.315328 4.474116 2.333792 1.090796 2.146960 28 H 5.387292 2.342671 3.819694 3.397368 3.873986 29 H 7.459951 4.550803 5.549480 3.878692 3.418733 30 H 10.211789 7.857269 8.093491 5.646851 4.374092 31 H 9.312355 6.809889 7.231295 5.045427 4.028486 32 H 9.241847 6.458184 7.240191 5.054964 4.034939 33 O 3.217852 2.805709 2.078361 3.431995 4.595705 34 H 3.959957 3.473933 2.476941 3.131817 4.141556 35 H 3.241146 1.892236 2.528816 3.513326 4.571790 36 O 4.117029 3.121463 3.469091 3.933311 4.770390 37 H 4.329101 3.568534 3.307498 3.286691 4.032566 26 27 28 29 30 26 H 0.000000 27 H 2.482979 0.000000 28 H 4.963754 4.306554 0.000000 29 H 4.316603 4.969454 2.447719 0.000000 30 H 4.445624 6.520691 5.969571 3.635323 0.000000 31 H 4.467259 6.038016 4.667407 2.341110 1.791939 32 H 4.474297 6.050481 4.670631 2.342365 1.791828 33 O 5.492538 3.680288 2.909216 4.982352 8.022944 34 H 5.005530 3.461415 2.915375 4.619826 7.452176 35 H 5.350849 3.660879 3.600972 5.299669 8.024486 36 O 5.362254 3.971421 4.581270 5.826090 8.088969 37 H 4.512966 3.258103 4.602867 5.563992 7.505458 31 32 33 34 35 31 H 0.000000 32 H 1.798131 0.000000 33 O 6.766134 7.099185 0.000000 34 H 6.162535 6.694328 0.966474 0.000000 35 H 7.334025 6.764044 3.572489 4.180496 0.000000 36 O 7.690770 6.864464 4.839182 5.349796 1.367800 37 H 7.224666 6.435852 4.854241 5.212139 1.854325 36 37 36 O 0.000000 37 H 0.966745 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.956359 -1.124081 -0.290662 2 8 0 -6.259146 -0.081626 0.396661 3 6 0 -4.922876 0.075847 0.143525 4 6 0 -4.182942 -0.719334 -0.743365 5 6 0 -2.816489 -0.467531 -0.922116 6 6 0 -2.162856 0.569579 -0.244261 7 6 0 -0.681103 0.836329 -0.435383 8 6 0 0.179482 -0.354646 -0.043960 9 6 0 1.632736 -0.228488 -0.100062 10 6 0 2.330289 0.989830 0.144401 11 6 0 3.712469 1.047473 0.182435 12 6 0 4.465701 -0.123626 -0.026949 13 6 0 3.815664 -1.348240 -0.276489 14 6 0 2.433818 -1.388161 -0.310858 15 1 0 1.937551 -2.338860 -0.508877 16 1 0 4.404731 -2.246108 -0.446137 17 7 0 5.893982 -0.067782 0.005270 18 8 0 6.544848 -1.113634 -0.182069 19 8 0 6.453102 1.024704 0.221188 20 1 0 4.224465 1.988206 0.368454 21 1 0 1.772380 1.910830 0.306041 22 1 0 -0.163333 -1.251139 -0.577584 23 1 0 -0.384796 1.692094 0.193990 24 6 0 -2.924456 1.354979 0.637788 25 6 0 -4.283217 1.116429 0.835895 26 1 0 -4.865423 1.733454 1.520075 27 1 0 -2.445961 2.173573 1.177030 28 1 0 -2.260311 -1.103066 -1.611442 29 1 0 -4.648697 -1.533644 -1.292783 30 1 0 -7.993041 -1.064589 0.052922 31 1 0 -6.920146 -0.973460 -1.379432 32 1 0 -6.541356 -2.110896 -0.039270 33 8 0 -0.539460 1.232682 -1.827050 34 1 0 -1.381611 1.638170 -2.072878 35 1 0 -0.063997 -0.606322 1.198620 36 8 0 -0.291404 -0.880722 2.519175 37 1 0 -1.031020 -0.303155 2.751512 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0459700 0.0961588 0.0953103 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.5586639756 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.24D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.44D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999367 0.035493 -0.001725 -0.001516 Ang= 4.08 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25317075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2037. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2746 653. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 47. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 2268 1825. Error on total polarization charges = 0.02726 SCF Done: E(RB3LYP) = -1012.24503655 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0062 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 -0.000003548 -0.000042595 -0.000078768 2 8 0.000239779 0.000067341 -0.000064058 3 6 -0.000189998 0.000306112 0.000978088 4 6 0.000854980 0.000197698 -0.000332699 5 6 -0.000695901 -0.000379663 -0.000951504 6 6 -0.001042024 -0.006443834 0.011379942 7 6 -0.008651838 -0.001296465 0.005955308 8 6 -0.001134690 0.004048584 -0.008027004 9 6 0.003302545 0.001207207 -0.001738645 10 6 -0.001912322 -0.000270309 -0.000380852 11 6 0.001048335 -0.000298268 -0.000190861 12 6 -0.001602577 0.000126124 -0.000016612 13 6 0.000648356 0.000064432 0.000120115 14 6 -0.000663596 0.000327583 0.000483090 15 1 0.000013969 0.000042592 0.000031236 16 1 0.000012280 0.000002075 0.000012368 17 7 0.001958390 0.000086485 0.000111214 18 8 -0.000579903 0.000472143 0.000299816 19 8 -0.000564670 -0.000538834 -0.000371811 20 1 0.000018194 0.000008246 0.000004107 21 1 -0.000229582 -0.000185444 -0.000131615 22 1 0.001572850 -0.001941078 0.000198436 23 1 -0.003367199 0.001159854 -0.000478699 24 6 -0.000188721 0.000093210 -0.000856632 25 6 -0.000922135 0.000531031 -0.000125474 26 1 -0.000054018 -0.000041990 0.000020274 27 1 0.000066781 -0.000276881 0.000302571 28 1 -0.000016929 0.000255706 0.000056431 29 1 0.000041375 0.000010159 -0.000089501 30 1 -0.000005578 -0.000011225 0.000009849 31 1 -0.000008241 -0.000021743 0.000029056 32 1 -0.000009954 -0.000005091 0.000005329 33 8 0.011273380 0.000140673 -0.005758072 34 1 0.002711031 0.001924977 -0.001260628 35 1 -0.001213759 0.001287733 0.000505578 36 8 -0.000434798 -0.000050985 0.000311782 37 1 -0.000270267 -0.000555563 0.000038844 ------------------------------------------------------------------- Cartesian Forces: Max 0.011379942 RMS 0.002320678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016729986 RMS 0.002293181 Search for a saddle point. Step number 19 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06083 -0.00792 0.00025 0.00232 0.00419 Eigenvalues --- 0.00438 0.00440 0.00727 0.01349 0.01435 Eigenvalues --- 0.01580 0.01701 0.01753 0.01797 0.01834 Eigenvalues --- 0.01851 0.01994 0.02049 0.02064 0.02109 Eigenvalues --- 0.02179 0.02312 0.02386 0.02418 0.02532 Eigenvalues --- 0.02741 0.02789 0.02799 0.02808 0.02856 Eigenvalues --- 0.03220 0.04156 0.04442 0.05475 0.05800 Eigenvalues --- 0.07013 0.07493 0.08309 0.08406 0.08691 Eigenvalues --- 0.10780 0.10795 0.11038 0.11316 0.11345 Eigenvalues --- 0.11567 0.11700 0.12101 0.12376 0.12541 Eigenvalues --- 0.12647 0.12939 0.13694 0.14774 0.17307 Eigenvalues --- 0.17649 0.17823 0.18083 0.18398 0.18831 Eigenvalues --- 0.19399 0.19641 0.20749 0.21437 0.21848 Eigenvalues --- 0.22067 0.23238 0.25508 0.27942 0.29255 Eigenvalues --- 0.32028 0.32640 0.32984 0.33155 0.34005 Eigenvalues --- 0.34216 0.34300 0.34548 0.35471 0.35672 Eigenvalues --- 0.35734 0.35851 0.36105 0.36478 0.36494 Eigenvalues --- 0.36711 0.36778 0.37425 0.39394 0.40324 Eigenvalues --- 0.41117 0.41955 0.44198 0.44844 0.45107 Eigenvalues --- 0.45903 0.46416 0.49053 0.49873 0.50276 Eigenvalues --- 0.51742 0.52322 0.52331 0.52573 0.68016 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D46 D35 1 0.82616 -0.52010 0.05479 -0.05476 -0.05349 D32 D39 D38 D33 D36 1 -0.05141 0.05135 -0.05053 0.05047 0.04839 RFO step: Lambda0=1.681456523D-05 Lambda=-1.13320935D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.943 Iteration 1 RMS(Cart)= 0.16255958 RMS(Int)= 0.01462589 Iteration 2 RMS(Cart)= 0.01615636 RMS(Int)= 0.00101799 Iteration 3 RMS(Cart)= 0.00065205 RMS(Int)= 0.00075653 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00075653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70253 0.00007 0.00000 0.00190 0.00190 2.70443 R2 2.06690 0.00001 0.00000 -0.00022 -0.00022 2.06668 R3 2.07820 -0.00004 0.00000 -0.00055 -0.00055 2.07765 R4 2.07804 0.00000 0.00000 -0.00033 -0.00033 2.07771 R5 2.58726 -0.00022 0.00000 -0.00454 -0.00454 2.58273 R6 2.64992 0.00074 0.00000 0.00464 0.00463 2.65456 R7 2.65327 -0.00047 0.00000 -0.00178 -0.00179 2.65147 R8 2.64734 -0.00056 0.00000 -0.00519 -0.00519 2.64215 R9 2.05441 0.00004 0.00000 -0.00014 -0.00014 2.05427 R10 2.64718 0.00049 0.00000 0.00407 0.00408 2.65126 R11 2.06007 -0.00013 0.00000 -0.00044 -0.00044 2.05963 R12 2.86795 0.00369 0.00000 0.00514 0.00514 2.87309 R13 2.65565 0.00020 0.00000 -0.00146 -0.00145 2.65420 R14 2.87353 -0.00265 0.00000 -0.01157 -0.01157 2.86195 R15 2.08405 -0.00218 0.00000 -0.01163 -0.01154 2.07251 R16 2.74752 0.00625 0.00000 0.06207 0.06251 2.81003 R17 2.75862 0.00156 0.00000 0.00338 0.00338 2.76200 R18 2.07524 0.00048 0.00000 -0.00025 -0.00025 2.07499 R19 2.43960 0.00068 0.00000 0.03647 0.03646 2.47606 R20 2.69287 -0.00141 0.00000 -0.00474 -0.00474 2.68813 R21 2.69311 -0.00069 0.00000 -0.00376 -0.00376 2.68936 R22 2.61520 0.00061 0.00000 0.00172 0.00172 2.61692 R23 2.05766 -0.00008 0.00000 -0.00158 -0.00158 2.05608 R24 2.66088 -0.00045 0.00000 -0.00123 -0.00123 2.65964 R25 2.05426 0.00002 0.00000 -0.00003 -0.00003 2.05424 R26 2.66210 -0.00026 0.00000 -0.00131 -0.00131 2.66079 R27 2.70181 0.00081 0.00000 0.00497 0.00497 2.70677 R28 2.61321 0.00032 0.00000 0.00178 0.00178 2.61499 R29 2.05446 -0.00000 0.00000 -0.00009 -0.00009 2.05437 R30 2.06086 -0.00005 0.00000 -0.00001 -0.00001 2.06085 R31 2.35461 -0.00078 0.00000 -0.00195 -0.00195 2.35266 R32 2.35478 -0.00084 0.00000 -0.00205 -0.00205 2.35273 R33 3.92753 0.00203 0.00000 -0.02889 -0.02925 3.89828 R34 2.63370 0.00042 0.00000 0.00139 0.00139 2.63509 R35 2.06131 0.00011 0.00000 0.00084 0.00084 2.06215 R36 2.05953 0.00003 0.00000 -0.00026 -0.00026 2.05927 R37 1.82637 -0.00136 0.00000 -0.00248 -0.00248 1.82389 R38 2.58477 0.00073 0.00000 -0.00635 -0.00634 2.57843 R39 1.82688 -0.00003 0.00000 0.00064 0.00064 1.82752 A1 1.84571 -0.00001 0.00000 -0.00084 -0.00084 1.84486 A2 1.93898 0.00002 0.00000 -0.00047 -0.00047 1.93851 A3 1.93936 0.00000 0.00000 -0.00070 -0.00070 1.93866 A4 1.91215 0.00000 0.00000 0.00055 0.00055 1.91270 A5 1.91208 -0.00001 0.00000 0.00018 0.00018 1.91227 A6 1.91433 0.00000 0.00000 0.00122 0.00122 1.91555 A7 2.06100 0.00004 0.00000 0.00223 0.00223 2.06323 A8 2.17331 -0.00013 0.00000 -0.00251 -0.00251 2.17081 A9 2.02497 0.00003 0.00000 0.00128 0.00128 2.02625 A10 2.08490 0.00010 0.00000 0.00124 0.00123 2.08613 A11 2.08686 0.00025 0.00000 0.00104 0.00105 2.08791 A12 2.11568 -0.00004 0.00000 -0.00091 -0.00091 2.11477 A13 2.08063 -0.00021 0.00000 -0.00015 -0.00016 2.08047 A14 2.12522 -0.00015 0.00000 -0.00141 -0.00139 2.12384 A15 2.06410 0.00019 0.00000 -0.00155 -0.00158 2.06252 A16 2.09386 -0.00004 0.00000 0.00297 0.00294 2.09681 A17 2.12323 -0.00051 0.00000 0.00480 0.00469 2.12792 A18 2.05400 -0.00019 0.00000 -0.00030 -0.00035 2.05365 A19 2.10591 0.00071 0.00000 -0.00425 -0.00436 2.10155 A20 1.96328 -0.00126 0.00000 -0.00707 -0.00475 1.95853 A21 1.90376 -0.00525 0.00000 -0.05938 -0.05816 1.84560 A22 1.83752 0.01673 0.00000 0.19126 0.19356 2.03108 A23 1.88473 0.00639 0.00000 0.04516 0.04188 1.92661 A24 1.98752 -0.01538 0.00000 -0.11952 -0.12194 1.86558 A25 2.07811 -0.00314 0.00000 -0.01630 -0.01536 2.06275 A26 1.91520 0.00354 0.00000 0.04145 0.04107 1.95627 A27 1.86891 -0.00202 0.00000 -0.08122 -0.08074 1.78817 A28 1.94190 -0.00084 0.00000 -0.02712 -0.02727 1.91463 A29 1.81480 0.00344 0.00000 0.06384 0.06295 1.87775 A30 1.82315 -0.00090 0.00000 0.02176 0.02265 1.84580 A31 2.15869 -0.00184 0.00000 -0.01054 -0.01054 2.14815 A32 2.08857 0.00117 0.00000 0.00621 0.00621 2.09478 A33 2.03300 0.00067 0.00000 0.00447 0.00446 2.03746 A34 2.12848 -0.00022 0.00000 -0.00176 -0.00176 2.12672 A35 2.09186 -0.00021 0.00000 -0.00240 -0.00240 2.08946 A36 2.06284 0.00043 0.00000 0.00416 0.00416 2.06700 A37 2.08925 -0.00020 0.00000 -0.00173 -0.00174 2.08752 A38 2.10732 0.00011 0.00000 0.00132 0.00132 2.10864 A39 2.08661 0.00009 0.00000 0.00042 0.00042 2.08702 A40 2.09729 0.00023 0.00000 0.00278 0.00278 2.10007 A41 2.09273 -0.00013 0.00000 -0.00138 -0.00137 2.09136 A42 2.09314 -0.00010 0.00000 -0.00141 -0.00140 2.09174 A43 2.08358 -0.00024 0.00000 -0.00194 -0.00195 2.08163 A44 2.08927 0.00010 0.00000 0.00069 0.00069 2.08996 A45 2.11031 0.00013 0.00000 0.00125 0.00125 2.11156 A46 2.13475 -0.00025 0.00000 -0.00178 -0.00178 2.13297 A47 2.07195 0.00011 0.00000 0.00115 0.00115 2.07310 A48 2.07648 0.00014 0.00000 0.00062 0.00062 2.07710 A49 2.07791 -0.00014 0.00000 -0.00073 -0.00073 2.07718 A50 2.07875 -0.00018 0.00000 -0.00099 -0.00099 2.07776 A51 2.12652 0.00032 0.00000 0.00172 0.00172 2.12825 A52 2.11990 0.00037 0.00000 0.00262 0.00265 2.12254 A53 2.08514 -0.00010 0.00000 -0.00080 -0.00082 2.08433 A54 2.07813 -0.00027 0.00000 -0.00181 -0.00183 2.07631 A55 2.09546 -0.00036 0.00000 -0.00317 -0.00317 2.09229 A56 2.07806 0.00013 0.00000 0.00133 0.00132 2.07938 A57 2.10964 0.00024 0.00000 0.00188 0.00188 2.11152 A58 1.84725 0.00262 0.00000 0.01302 0.01274 1.85999 A59 1.79204 0.00258 0.00000 0.02917 0.02766 1.81970 A60 1.81251 0.00074 0.00000 0.00199 0.00199 1.81451 A61 3.16358 -0.00150 0.00000 -0.06692 -0.06717 3.09641 A62 3.13408 -0.00143 0.00000 -0.04921 -0.04956 3.08452 D1 -3.13608 -0.00001 0.00000 0.00184 0.00184 -3.13424 D2 -1.06279 -0.00001 0.00000 0.00175 0.00175 -1.06103 D3 1.07369 0.00001 0.00000 0.00250 0.00250 1.07618 D4 -0.00399 0.00008 0.00000 -0.00061 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-3.13984 -0.00007 0.00000 0.16834 0.16802 -2.97182 D24 1.12481 -0.00476 0.00000 0.15931 0.16130 1.28611 D25 2.08055 0.00420 0.00000 0.20540 0.20373 2.28428 D26 -0.01015 0.00052 0.00000 0.19329 0.19297 0.18282 D27 -2.02868 -0.00417 0.00000 0.18427 0.18626 -1.84243 D28 -0.00035 -0.00003 0.00000 -0.00271 -0.00272 -0.00307 D29 -3.13626 -0.00002 0.00000 -0.00315 -0.00317 -3.13943 D30 -3.13050 -0.00060 0.00000 -0.02674 -0.02667 3.12601 D31 0.01677 -0.00059 0.00000 -0.02717 -0.02712 -0.01035 D32 -3.08235 0.00376 0.00000 0.06929 0.06827 -3.01408 D33 0.93533 0.00430 0.00000 0.08206 0.08117 1.01650 D34 -1.03361 0.00468 0.00000 0.07868 0.07897 -0.95464 D35 -0.98065 0.00072 0.00000 0.02114 0.02041 -0.96024 D36 3.03703 0.00126 0.00000 0.03391 0.03331 3.07035 D37 1.06809 0.00164 0.00000 0.03054 0.03112 1.09920 D38 1.11198 -0.00608 0.00000 -0.08968 -0.08938 1.02260 D39 -1.15353 -0.00554 0.00000 -0.07692 -0.07647 -1.23000 D40 -3.12247 -0.00516 0.00000 -0.08029 -0.07867 3.08204 D41 0.49432 0.00125 0.00000 -0.03791 -0.03551 0.45881 D42 2.65295 0.00204 0.00000 0.01525 0.00967 2.66262 D43 0.55570 -0.00131 0.00000 -0.02383 -0.02404 0.53166 D44 -2.67098 -0.00128 0.00000 -0.02163 -0.02185 -2.69283 D45 2.80907 0.00010 0.00000 -0.00564 -0.00561 2.80346 D46 -0.41760 0.00013 0.00000 -0.00345 -0.00342 -0.42103 D47 -1.52110 0.00050 0.00000 0.04111 0.04129 -1.47981 D48 1.53541 0.00052 0.00000 0.04330 0.04348 1.57889 D49 0.13613 0.00179 0.00000 -0.27621 -0.27422 -0.13809 D50 2.34939 -0.00049 0.00000 -0.28211 -0.28352 2.06586 D51 -1.89998 -0.00047 0.00000 -0.27905 -0.27963 -2.17961 D52 3.05373 0.00009 0.00000 0.00753 0.00753 3.06126 D53 -0.08981 0.00004 0.00000 0.00973 0.00973 -0.08009 D54 -0.00527 0.00003 0.00000 0.00529 0.00529 0.00002 D55 3.13437 -0.00001 0.00000 0.00749 0.00749 -3.14132 D56 -3.05742 0.00008 0.00000 -0.00642 -0.00643 -3.06386 D57 0.08727 0.00006 0.00000 -0.00437 -0.00438 0.08289 D58 0.00508 -0.00002 0.00000 -0.00511 -0.00511 -0.00003 D59 -3.13341 -0.00004 0.00000 -0.00306 -0.00306 -3.13646 D60 0.00187 -0.00002 0.00000 -0.00174 -0.00173 0.00013 D61 3.13926 -0.00002 0.00000 -0.00097 -0.00096 3.13829 D62 -3.13781 0.00003 0.00000 -0.00390 -0.00390 3.14148 D63 -0.00042 0.00002 0.00000 -0.00312 -0.00313 -0.00354 D64 0.00202 -0.00002 0.00000 -0.00231 -0.00230 -0.00029 D65 3.13654 -0.00000 0.00000 -0.00263 -0.00263 3.13392 D66 -3.13542 -0.00001 0.00000 -0.00307 -0.00307 -3.13849 D67 -0.00089 0.00001 0.00000 -0.00339 -0.00339 -0.00429 D68 -0.00221 0.00002 0.00000 0.00249 0.00249 0.00028 D69 3.13186 0.00002 0.00000 0.00172 0.00171 3.13357 D70 -3.13674 0.00001 0.00000 0.00281 0.00282 -3.13392 D71 -0.00267 0.00001 0.00000 0.00204 0.00203 -0.00064 D72 -3.14158 -0.00000 0.00000 -0.00050 -0.00050 3.14111 D73 0.00129 -0.00002 0.00000 -0.00112 -0.00112 0.00017 D74 -0.00703 0.00001 0.00000 -0.00080 -0.00080 -0.00783 D75 3.13584 -0.00001 0.00000 -0.00142 -0.00142 3.13441 D76 -0.00147 -0.00000 0.00000 0.00136 0.00135 -0.00012 D77 3.13701 0.00001 0.00000 -0.00070 -0.00071 3.13630 D78 -3.13545 0.00000 0.00000 0.00215 0.00214 -3.13330 D79 0.00303 0.00002 0.00000 0.00009 0.00009 0.00312 D80 -1.74120 -0.00086 0.00000 0.02443 0.02156 -1.71964 D81 -0.00426 0.00013 0.00000 0.00340 0.00341 -0.00085 D82 -3.13836 -0.00001 0.00000 -0.00272 -0.00272 -3.14108 D83 3.13167 0.00012 0.00000 0.00384 0.00386 3.13554 D84 -0.00242 -0.00002 0.00000 -0.00228 -0.00227 -0.00469 Item Value Threshold Converged? Maximum Force 0.016730 0.000450 NO RMS Force 0.002293 0.000300 NO Maximum Displacement 0.640866 0.001800 NO RMS Displacement 0.160615 0.001200 NO Predicted change in Energy=-8.581231D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.948161 -1.054208 -0.569278 2 8 0 -6.263693 -0.225684 0.375798 3 6 0 -4.926389 -0.008773 0.195550 4 6 0 -4.169813 -0.550142 -0.856961 5 6 0 -2.803965 -0.264417 -0.944638 6 6 0 -2.161927 0.559966 -0.008394 7 6 0 -0.682365 0.894031 -0.112519 8 6 0 0.171488 -0.341812 -0.305594 9 6 0 1.624550 -0.191167 -0.259160 10 6 0 2.277861 0.797609 0.527607 11 6 0 3.657801 0.858637 0.626364 12 6 0 4.446616 -0.078485 -0.066750 13 6 0 3.839157 -1.073495 -0.856368 14 6 0 2.458854 -1.119189 -0.943308 15 1 0 1.992968 -1.888518 -1.560066 16 1 0 4.457715 -1.787964 -1.393731 17 7 0 5.874610 -0.013904 0.024499 18 8 0 6.557688 -0.850749 -0.594411 19 8 0 6.396168 0.876741 0.720762 20 1 0 4.139612 1.623469 1.230169 21 1 0 1.686652 1.531426 1.071481 22 1 0 -0.113785 -0.904436 -1.204349 23 1 0 -0.423265 1.394218 0.828483 24 6 0 -2.938513 1.089138 1.035461 25 6 0 -4.301199 0.814147 1.144566 26 1 0 -4.894083 1.230636 1.958517 27 1 0 -2.468727 1.735609 1.778552 28 1 0 -2.237159 -0.707097 -1.763578 29 1 0 -4.625435 -1.196391 -1.602949 30 1 0 -7.990204 -1.081952 -0.238481 31 1 0 -6.893851 -0.627588 -1.581120 32 1 0 -6.535831 -2.073431 -0.573127 33 8 0 -0.295982 1.856848 -1.177819 34 1 0 -1.070218 2.408592 -1.344171 35 1 0 -0.181558 -1.090688 0.709967 36 8 0 -0.599604 -1.926731 1.703937 37 1 0 -1.177492 -1.373107 2.246890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431124 0.000000 3 C 2.401137 1.366719 0.000000 4 C 2.838320 2.451388 1.404731 0.000000 5 C 4.235448 3.703346 2.422822 1.398165 0.000000 6 C 5.082144 4.193964 2.829719 2.446224 1.402987 7 C 6.577572 5.713443 4.349908 3.847352 2.556484 8 C 7.160058 6.472197 5.133265 4.381129 3.044287 9 C 8.621622 7.913832 6.569233 5.836168 4.481851 10 C 9.473746 8.603971 7.256840 6.730970 5.396328 11 C 10.843198 9.983715 8.638652 8.090515 6.744162 12 C 11.447511 10.720459 9.376934 8.665433 7.305901 13 C 10.791154 10.212962 8.892410 8.026050 6.692792 14 C 9.414671 8.866860 7.554590 6.653607 5.331782 15 H 9.034462 8.642050 7.381946 6.345507 5.101668 16 H 11.459150 10.978185 9.682600 8.732386 7.433363 17 N 12.878596 12.145232 10.802354 10.097274 8.736112 18 O 13.507404 12.873221 11.541966 10.734923 9.386532 19 O 13.544884 12.712451 11.369269 10.777994 9.419036 20 H 11.547583 10.600853 9.269683 8.838961 7.517125 21 H 9.161745 8.171866 6.846296 6.507687 5.239793 22 H 6.865453 6.385839 5.091472 4.086265 2.777435 23 H 7.107939 6.077797 4.758899 4.545094 3.400407 24 C 4.821451 3.636032 2.421262 2.790089 2.402292 25 C 3.665299 2.350241 1.403100 2.425831 2.787433 26 H 3.978630 2.549843 2.155279 3.409201 3.877123 27 H 5.775873 4.496238 3.404242 3.881273 3.395329 28 H 4.872410 4.584939 3.399676 2.140500 1.089907 29 H 2.546320 2.746197 2.176145 1.087073 2.149349 30 H 1.093641 2.022715 3.275219 3.906498 5.297555 31 H 1.099445 2.094792 2.722204 2.819715 4.155018 32 H 1.099475 2.094920 2.728367 2.828253 4.163818 33 O 7.286704 6.508782 5.177582 4.571992 3.293041 34 H 6.865978 6.072058 4.804628 4.312652 3.210994 35 H 6.886560 6.152420 4.893730 4.318985 3.208966 36 O 6.799483 6.061305 4.967380 4.604301 3.825892 37 H 6.429084 5.539585 4.485938 4.389208 3.749728 6 7 8 9 10 6 C 0.000000 7 C 1.520376 0.000000 8 C 2.519197 1.514480 0.000000 9 C 3.868396 2.553628 1.461588 0.000000 10 C 4.478335 3.030181 2.535609 1.422497 0.000000 11 C 5.861855 4.402754 3.803157 2.453641 1.384815 12 C 6.639568 5.220568 4.289885 2.830862 2.413359 13 C 6.276962 4.986845 3.780279 2.457568 2.802510 14 C 5.004521 3.822371 2.498607 1.423146 2.422904 15 H 5.066152 4.122544 2.698849 2.170042 3.413916 16 H 7.159022 5.937594 4.652649 3.444392 3.889537 17 N 8.057067 6.620955 5.722070 4.263203 3.721327 18 O 8.852413 7.462898 6.412955 4.988316 4.721539 19 O 8.594940 7.127432 6.425334 4.986885 4.123594 20 H 6.509568 5.058296 4.686887 3.440429 2.154474 21 H 4.113566 2.724036 2.775082 2.177565 1.088032 22 H 2.787412 2.179417 1.098038 2.103317 3.408313 23 H 2.102210 1.096725 2.157235 2.808907 2.782543 24 C 1.404544 2.538923 3.676704 4.912919 5.249139 25 C 2.443443 3.831788 4.841914 6.172163 6.607945 26 H 3.432669 4.705429 5.767044 7.030802 7.326103 27 H 2.160889 2.734135 3.953489 4.961819 4.997479 28 H 2.166051 2.776146 2.839142 4.176392 5.281957 29 H 3.419981 4.705214 5.042212 6.471364 7.494718 30 H 6.059509 7.571319 8.195457 9.655952 10.466747 31 H 5.125901 6.561606 7.185238 8.631407 9.518309 32 H 5.136608 6.578834 6.932403 8.380532 9.334648 33 O 2.555623 1.487002 2.411101 2.954106 3.264220 34 H 2.528546 1.990299 3.191425 3.898431 4.160342 35 H 2.676297 2.205992 1.310275 2.238385 3.106068 36 O 3.399499 3.356048 2.672970 3.436974 4.133471 37 H 3.129248 3.309362 3.065696 3.940648 4.428025 11 12 13 14 15 11 C 0.000000 12 C 1.407421 0.000000 13 C 2.442236 1.408029 0.000000 14 C 2.795199 2.408862 1.383793 0.000000 15 H 3.885743 3.395085 2.137257 1.090553 0.000000 16 H 3.424200 2.164098 1.087125 2.155363 2.472399 17 N 2.457196 1.432363 2.457993 3.718292 4.592621 18 O 3.580731 2.308991 2.740191 4.122406 4.779762 19 O 2.740054 2.309412 3.581768 4.717553 5.677764 20 H 1.087056 2.161689 3.423086 3.882155 4.972680 21 H 2.129836 3.391871 3.890435 3.417810 4.326070 22 H 4.548054 4.772168 3.971828 2.594751 2.352309 23 H 4.121018 5.165853 5.205436 4.214625 4.724373 24 C 6.613006 7.557668 7.361576 6.158230 6.318441 25 C 7.975976 8.876280 8.592573 7.334529 7.364507 26 H 8.663009 9.646977 9.460553 8.246692 8.339125 27 H 6.295312 7.383634 7.390755 6.311849 6.647359 28 H 6.550870 6.924394 6.154583 4.784892 4.396719 29 H 8.820713 9.268859 8.498341 7.115352 6.654633 30 H 11.840180 12.478419 11.845490 10.472868 10.102517 31 H 10.882059 11.454302 10.766687 9.387309 8.975853 32 H 10.674546 11.173647 10.426911 9.052733 8.587703 33 O 4.459137 5.241396 5.078348 4.062131 4.406038 34 H 5.351591 6.184886 6.038612 5.006023 5.281559 35 H 4.306684 4.800816 4.315071 3.115429 3.243168 36 O 5.200474 5.658240 5.194783 4.124827 4.168525 37 H 5.566582 6.217682 5.906500 4.844053 4.981001 16 17 18 19 20 16 H 0.000000 17 N 2.676986 0.000000 18 O 2.434578 1.244972 0.000000 19 O 3.915269 1.245011 2.177152 0.000000 20 H 4.315544 2.672984 3.911257 2.430872 0.000000 21 H 4.977390 4.585107 5.672473 4.767720 2.459811 22 H 4.659947 6.177701 6.699512 7.018414 5.514397 23 H 6.236063 6.503262 7.469819 6.839886 4.586257 24 C 8.299571 8.939233 9.828402 9.342399 7.100936 25 C 9.483275 10.270701 11.122560 10.705942 8.479955 26 H 10.382949 11.011541 11.916067 11.363408 9.071519 27 H 8.393721 8.703377 9.684852 8.968998 6.632002 28 H 6.791642 8.335378 8.873383 9.122216 7.420059 29 H 9.104799 10.691015 11.233827 11.453089 9.633495 30 H 12.521332 13.908377 14.554082 14.550750 12.514339 31 H 11.412259 12.883641 13.489526 13.571524 11.606374 32 H 11.027826 12.594358 13.150500 13.327200 11.440457 33 O 5.994073 6.559077 7.392174 7.024962 5.052462 34 H 6.940574 7.481468 8.328888 7.896672 5.863955 35 H 5.141458 6.189224 6.868508 6.865666 5.129305 36 O 5.932225 6.956642 7.593877 7.600455 5.940417 37 H 6.721740 7.517885 8.257049 8.046813 6.187470 21 22 23 24 25 21 H 0.000000 22 H 3.788720 0.000000 23 H 2.128291 3.084152 0.000000 24 C 4.646404 4.119487 2.542123 0.000000 25 C 6.031102 5.099546 3.933798 1.394431 0.000000 26 H 6.647058 6.116658 4.614320 2.167096 1.089720 27 H 4.220049 4.627450 2.281029 1.091242 2.146855 28 H 5.333370 2.204631 3.797963 3.398967 3.877080 29 H 7.378076 4.538624 5.502850 3.876926 3.419975 30 H 10.108773 7.937404 8.032957 5.644124 4.372273 31 H 9.237027 6.796168 7.194607 5.043644 4.028623 32 H 9.127374 6.558023 7.166071 5.052732 4.035116 33 O 3.015972 2.767416 2.062880 3.531424 4.745784 34 H 3.768968 3.451154 2.483531 3.300627 4.378962 35 H 3.239812 1.924549 2.499446 3.529645 4.559465 36 O 4.193545 3.120775 3.438927 3.874638 4.639732 37 H 4.245140 3.641727 3.199817 3.260584 3.969477 26 27 28 29 30 26 H 0.000000 27 H 2.483895 0.000000 28 H 4.966694 4.308959 0.000000 29 H 4.318179 4.968155 2.443169 0.000000 30 H 4.445316 6.518726 5.963553 3.632703 0.000000 31 H 4.470022 6.037700 4.660944 2.338744 1.791958 32 H 4.474530 6.048184 4.665043 2.340800 1.791708 33 O 5.601006 3.670919 3.268807 5.314806 8.289750 34 H 5.188186 3.487138 3.353382 5.069757 7.828963 35 H 5.399566 3.789588 3.238991 5.010868 7.866040 36 O 5.336321 4.112411 4.024022 5.260818 7.688147 37 H 4.547052 3.398639 4.201228 5.171151 7.257747 31 32 33 34 35 31 H 0.000000 32 H 1.798525 0.000000 33 O 7.061653 7.399220 0.000000 34 H 6.571852 7.110272 0.965160 0.000000 35 H 7.107632 6.556593 3.502114 4.153813 0.000000 36 O 7.217820 6.359665 4.765730 5.320476 1.364444 37 H 6.919987 6.095470 4.789395 5.216174 1.853046 36 37 36 O 0.000000 37 H 0.967084 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.946214 -1.103651 -0.218460 2 8 0 -6.257752 0.006092 0.366866 3 6 0 -4.916706 0.130119 0.134197 4 6 0 -4.160000 -0.764595 -0.640496 5 6 0 -2.790168 -0.543006 -0.811744 6 6 0 -2.144125 0.560049 -0.233583 7 6 0 -0.659883 0.819612 -0.436555 8 6 0 0.179833 -0.409323 -0.156833 9 6 0 1.634314 -0.265420 -0.153043 10 6 0 2.294649 0.936112 0.226137 11 6 0 3.674561 1.016314 0.310533 12 6 0 4.456236 -0.116172 0.015075 13 6 0 3.841689 -1.324965 -0.363999 14 6 0 2.461527 -1.386579 -0.442984 15 1 0 1.990201 -2.323511 -0.741845 16 1 0 4.454860 -2.191793 -0.597390 17 7 0 5.884290 -0.035837 0.091695 18 8 0 6.560993 -1.046932 -0.172340 19 8 0 6.412263 1.042532 0.420965 20 1 0 4.161840 1.944192 0.599140 21 1 0 1.709023 1.823078 0.458829 22 1 0 -0.106481 -1.258243 -0.791693 23 1 0 -0.400790 1.626036 0.260121 24 6 0 -2.920934 1.440433 0.537283 25 6 0 -4.287612 1.236622 0.724605 26 1 0 -4.880622 1.926589 1.324418 27 1 0 -2.448062 2.308989 0.998599 28 1 0 -2.223525 -1.258940 -1.406934 29 1 0 -4.618688 -1.634129 -1.104440 30 1 0 -7.990672 -0.999355 0.088589 31 1 0 -6.879972 -1.075784 -1.315554 32 1 0 -6.546536 -2.057860 0.153812 33 8 0 -0.254602 1.324223 -1.775318 34 1 0 -1.020827 1.784408 -2.139546 35 1 0 -0.189135 -0.733165 1.057996 36 8 0 -0.624037 -1.145445 2.283799 37 1 0 -1.198572 -0.426721 2.581449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0655020 0.0969295 0.0953247 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.6821391127 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.22D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.38D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999837 -0.017363 0.004659 0.001506 Ang= -2.07 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1858 1155. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1961 1959. Error on total polarization charges = 0.02698 SCF Done: E(RB3LYP) = -1012.24385796 A.U. after 17 cycles NFock= 17 Conv=0.69D-08 -V/T= 2.0062 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 0.000136022 0.000135778 0.000206380 2 8 -0.000764392 -0.000071187 0.000033443 3 6 0.000506609 -0.000429614 -0.000830776 4 6 -0.000705521 -0.000487798 0.000633635 5 6 -0.000188151 0.001681638 0.000036914 6 6 0.000382913 0.005635408 -0.010678237 7 6 0.010939563 -0.000003845 -0.000877310 8 6 0.002740775 -0.001443690 0.006510931 9 6 -0.002295407 -0.000199422 0.002442673 10 6 0.001875330 0.000227652 0.000581369 11 6 -0.000827595 0.000195542 0.000253955 12 6 0.001531820 0.000144353 -0.000030070 13 6 -0.000774325 -0.000140206 -0.000299047 14 6 0.000973613 -0.000210703 -0.000503929 15 1 -0.000004863 -0.000076571 -0.000011812 16 1 -0.000007986 -0.000059222 0.000060738 17 7 -0.002047672 -0.000098104 -0.000119849 18 8 0.000718876 -0.000558426 -0.000409594 19 8 0.000579833 0.000584828 0.000502682 20 1 0.000050721 0.000013301 0.000010891 21 1 0.000080016 0.000284720 -0.000131335 22 1 -0.002601101 -0.000329120 0.001616944 23 1 0.001811854 -0.000582382 0.002562064 24 6 0.000427899 0.001522131 -0.000461524 25 6 0.000694663 -0.000413683 0.000107799 26 1 0.000099391 -0.000045738 0.000078210 27 1 -0.000051700 -0.000039779 -0.000002977 28 1 -0.000205836 0.000810905 -0.000106534 29 1 -0.000174708 0.000028082 -0.000058101 30 1 -0.000037730 0.000009893 0.000005401 31 1 -0.000018927 -0.000006929 -0.000037213 32 1 0.000046572 0.000000512 -0.000024979 33 8 -0.016200357 -0.007163246 0.003582250 34 1 -0.000167228 0.003795807 -0.000821550 35 1 0.001916624 -0.003939907 -0.004053155 36 8 0.001907673 0.001904203 0.000576265 37 1 -0.000347268 -0.000675178 -0.000344553 ------------------------------------------------------------------- Cartesian Forces: Max 0.016200357 RMS 0.002616947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018447001 RMS 0.002378645 Search for a saddle point. Step number 20 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06083 -0.00470 0.00083 0.00210 0.00419 Eigenvalues --- 0.00438 0.00440 0.00732 0.01349 0.01436 Eigenvalues --- 0.01579 0.01701 0.01754 0.01797 0.01835 Eigenvalues --- 0.01859 0.01994 0.02049 0.02091 0.02116 Eigenvalues --- 0.02191 0.02313 0.02387 0.02420 0.02540 Eigenvalues --- 0.02744 0.02791 0.02807 0.02841 0.02860 Eigenvalues --- 0.03220 0.04134 0.04810 0.05651 0.05781 Eigenvalues --- 0.07020 0.07558 0.08309 0.08406 0.08689 Eigenvalues --- 0.10782 0.10795 0.11052 0.11305 0.11346 Eigenvalues --- 0.11599 0.11718 0.12071 0.12425 0.12549 Eigenvalues --- 0.12679 0.13639 0.14531 0.16061 0.17309 Eigenvalues --- 0.17656 0.17994 0.18083 0.18401 0.18832 Eigenvalues --- 0.19399 0.19732 0.20733 0.21498 0.21851 Eigenvalues --- 0.22077 0.23708 0.25506 0.27954 0.29258 Eigenvalues --- 0.32050 0.32647 0.32983 0.33155 0.34009 Eigenvalues --- 0.34237 0.34542 0.34572 0.35476 0.35676 Eigenvalues --- 0.35734 0.35851 0.36105 0.36479 0.36494 Eigenvalues --- 0.36711 0.36780 0.37425 0.39394 0.40325 Eigenvalues --- 0.41118 0.41955 0.44198 0.44853 0.45110 Eigenvalues --- 0.45903 0.46416 0.49058 0.49873 0.50308 Eigenvalues --- 0.51765 0.52322 0.52331 0.52573 0.68019 Eigenvectors required to have negative eigenvalues: R38 R19 D35 D46 D43 1 0.82629 -0.51982 -0.05417 -0.05342 0.05322 D39 D33 D32 D38 D36 1 0.05236 0.05214 -0.05162 -0.05140 0.04959 RFO step: Lambda0=1.546217009D-10 Lambda=-7.53295309D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13317601 RMS(Int)= 0.02530453 Iteration 2 RMS(Cart)= 0.02660708 RMS(Int)= 0.00244771 Iteration 3 RMS(Cart)= 0.00234230 RMS(Int)= 0.00024312 Iteration 4 RMS(Cart)= 0.00000900 RMS(Int)= 0.00024307 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70443 -0.00023 0.00000 -0.00183 -0.00183 2.70261 R2 2.06668 0.00004 0.00000 0.00026 0.00026 2.06695 R3 2.07765 0.00003 0.00000 0.00042 0.00042 2.07807 R4 2.07771 0.00002 0.00000 0.00029 0.00029 2.07800 R5 2.58273 0.00064 0.00000 0.00413 0.00413 2.58685 R6 2.65456 -0.00062 0.00000 -0.00284 -0.00286 2.65169 R7 2.65147 0.00034 0.00000 0.00119 0.00117 2.65264 R8 2.64215 0.00076 0.00000 0.00364 0.00364 2.64579 R9 2.05427 0.00010 0.00000 0.00048 0.00048 2.05475 R10 2.65126 -0.00057 0.00000 -0.00346 -0.00344 2.64782 R11 2.05963 -0.00036 0.00000 -0.00088 -0.00088 2.05875 R12 2.87309 -0.00273 0.00000 -0.00651 -0.00651 2.86659 R13 2.65420 -0.00041 0.00000 0.00109 0.00111 2.65532 R14 2.86195 0.00467 0.00000 0.01144 0.01144 2.87339 R15 2.07251 0.00199 0.00000 0.00944 0.00974 2.08225 R16 2.81003 -0.00867 0.00000 -0.05330 -0.05305 2.75698 R17 2.76200 -0.00006 0.00000 0.00267 0.00267 2.76467 R18 2.07499 -0.00048 0.00000 0.00009 0.00009 2.07508 R19 2.47606 -0.00235 0.00000 -0.04460 -0.04460 2.43146 R20 2.68813 0.00144 0.00000 0.00295 0.00295 2.69108 R21 2.68936 0.00083 0.00000 0.00333 0.00333 2.69268 R22 2.61692 -0.00038 0.00000 -0.00041 -0.00041 2.61651 R23 2.05608 0.00008 0.00000 0.00050 0.00050 2.05658 R24 2.65964 0.00039 0.00000 0.00016 0.00016 2.65980 R25 2.05424 0.00004 0.00000 0.00012 0.00012 2.05436 R26 2.66079 0.00038 0.00000 0.00100 0.00100 2.66179 R27 2.70677 -0.00075 0.00000 -0.00327 -0.00327 2.70350 R28 2.61499 -0.00039 0.00000 -0.00158 -0.00158 2.61341 R29 2.05437 0.00000 0.00000 0.00006 0.00006 2.05442 R30 2.06085 0.00006 0.00000 0.00005 0.00005 2.06090 R31 2.35266 0.00097 0.00000 0.00162 0.00162 2.35428 R32 2.35273 0.00094 0.00000 0.00160 0.00160 2.35433 R33 3.89828 0.00038 0.00000 0.04536 0.04502 3.94330 R34 2.63509 -0.00028 0.00000 -0.00111 -0.00111 2.63398 R35 2.06215 -0.00005 0.00000 -0.00021 -0.00021 2.06194 R36 2.05927 -0.00001 0.00000 0.00021 0.00021 2.05949 R37 1.82389 0.00245 0.00000 0.00178 0.00178 1.82567 R38 2.57843 -0.00106 0.00000 -0.01502 -0.01502 2.56340 R39 1.82752 -0.00037 0.00000 -0.00036 -0.00036 1.82716 A1 1.84486 0.00001 0.00000 0.00075 0.00075 1.84562 A2 1.93851 0.00003 0.00000 0.00065 0.00065 1.93916 A3 1.93866 -0.00002 0.00000 0.00029 0.00029 1.93895 A4 1.91270 -0.00002 0.00000 -0.00062 -0.00062 1.91208 A5 1.91227 0.00003 0.00000 -0.00002 -0.00002 1.91224 A6 1.91555 -0.00003 0.00000 -0.00100 -0.00100 1.91454 A7 2.06323 -0.00008 0.00000 -0.00202 -0.00202 2.06121 A8 2.17081 0.00028 0.00000 0.00168 0.00169 2.17249 A9 2.02625 -0.00005 0.00000 -0.00098 -0.00097 2.02528 A10 2.08613 -0.00023 0.00000 -0.00070 -0.00072 2.08541 A11 2.08791 -0.00027 0.00000 -0.00095 -0.00095 2.08695 A12 2.11477 0.00000 0.00000 0.00029 0.00028 2.11505 A13 2.08047 0.00027 0.00000 0.00071 0.00071 2.08118 A14 2.12384 0.00030 0.00000 0.00154 0.00158 2.12542 A15 2.06252 0.00001 0.00000 0.00201 0.00198 2.06450 A16 2.09681 -0.00031 0.00000 -0.00350 -0.00354 2.09327 A17 2.12792 0.00218 0.00000 0.00839 0.00816 2.13608 A18 2.05365 -0.00004 0.00000 -0.00055 -0.00065 2.05300 A19 2.10155 -0.00215 0.00000 -0.00822 -0.00843 2.09312 A20 1.95853 0.00938 0.00000 0.05578 0.05612 2.01465 A21 1.84560 0.00238 0.00000 0.02656 0.02669 1.87228 A22 2.03108 -0.01845 0.00000 -0.14503 -0.14460 1.88648 A23 1.92661 -0.00677 0.00000 -0.03745 -0.03827 1.88834 A24 1.86558 0.00830 0.00000 0.04123 0.04214 1.90772 A25 2.06275 -0.00111 0.00000 -0.01181 -0.01141 2.05134 A26 1.95627 -0.00209 0.00000 0.00380 0.00396 1.96023 A27 1.78817 0.00648 0.00000 0.07105 0.07117 1.85934 A28 1.91463 0.00268 0.00000 0.02108 0.02060 1.93523 A29 1.87775 -0.00438 0.00000 -0.03327 -0.03340 1.84435 A30 1.84580 -0.00172 0.00000 -0.05783 -0.05803 1.78777 A31 2.14815 0.00168 0.00000 0.01277 0.01277 2.16092 A32 2.09478 -0.00090 0.00000 -0.00759 -0.00759 2.08719 A33 2.03746 -0.00077 0.00000 -0.00499 -0.00498 2.03248 A34 2.12672 0.00028 0.00000 0.00170 0.00171 2.12843 A35 2.08946 0.00000 0.00000 0.00326 0.00326 2.09272 A36 2.06700 -0.00028 0.00000 -0.00497 -0.00497 2.06203 A37 2.08752 0.00013 0.00000 0.00182 0.00181 2.08933 A38 2.10864 -0.00003 0.00000 -0.00113 -0.00113 2.10751 A39 2.08702 -0.00011 0.00000 -0.00069 -0.00069 2.08634 A40 2.10007 -0.00021 0.00000 -0.00231 -0.00231 2.09776 A41 2.09136 0.00010 0.00000 0.00100 0.00100 2.09235 A42 2.09174 0.00011 0.00000 0.00132 0.00132 2.09306 A43 2.08163 0.00025 0.00000 0.00062 0.00062 2.08225 A44 2.08996 -0.00011 0.00000 -0.00018 -0.00018 2.08978 A45 2.11156 -0.00013 0.00000 -0.00043 -0.00043 2.11113 A46 2.13297 0.00032 0.00000 0.00315 0.00315 2.13612 A47 2.07310 -0.00013 0.00000 -0.00173 -0.00173 2.07137 A48 2.07710 -0.00018 0.00000 -0.00142 -0.00142 2.07569 A49 2.07718 0.00019 0.00000 0.00054 0.00054 2.07772 A50 2.07776 0.00015 0.00000 0.00059 0.00059 2.07834 A51 2.12825 -0.00033 0.00000 -0.00113 -0.00113 2.12712 A52 2.12254 -0.00014 0.00000 -0.00080 -0.00076 2.12178 A53 2.08433 0.00011 0.00000 0.00106 0.00101 2.08534 A54 2.07631 0.00003 0.00000 -0.00021 -0.00025 2.07605 A55 2.09229 0.00038 0.00000 0.00151 0.00152 2.09381 A56 2.07938 -0.00010 0.00000 -0.00023 -0.00024 2.07914 A57 2.11152 -0.00028 0.00000 -0.00127 -0.00128 2.11024 A58 1.85999 0.00215 0.00000 0.11168 0.11052 1.97052 A59 1.81970 0.00092 0.00000 0.02554 0.02669 1.84639 A60 1.81451 0.00064 0.00000 0.01995 0.01995 1.83446 A61 3.09641 0.00379 0.00000 0.02857 0.02863 3.12504 A62 3.08452 0.00168 0.00000 0.03451 0.03432 3.11884 D1 -3.13424 -0.00002 0.00000 -0.00111 -0.00111 -3.13535 D2 -1.06103 -0.00002 0.00000 -0.00106 -0.00106 -1.06210 D3 1.07618 -0.00005 0.00000 -0.00169 -0.00169 1.07450 D4 -0.00459 0.00006 0.00000 -0.00017 -0.00017 -0.00476 D5 3.13724 -0.00007 0.00000 -0.00027 -0.00027 3.13697 D6 -3.13949 -0.00003 0.00000 -0.00191 -0.00192 -3.14141 D7 -0.00713 0.00012 0.00000 0.00415 0.00417 -0.00296 D8 0.00185 0.00010 0.00000 -0.00181 -0.00181 0.00003 D9 3.13422 0.00025 0.00000 0.00425 0.00427 3.13849 D10 -3.14033 0.00010 0.00000 0.00013 0.00012 -3.14021 D11 -0.00008 0.00004 0.00000 0.00399 0.00401 0.00393 D12 0.00149 -0.00002 0.00000 0.00004 0.00003 0.00152 D13 -3.14144 -0.00008 0.00000 0.00389 0.00391 -3.13753 D14 -0.00598 0.00021 0.00000 0.00688 0.00691 0.00092 D15 3.12830 0.00029 0.00000 0.01357 0.01363 -3.14125 D16 -3.13853 0.00007 0.00000 0.00094 0.00094 -3.13760 D17 -0.00425 0.00014 0.00000 0.00763 0.00766 0.00342 D18 -3.12237 -0.00017 0.00000 0.02536 0.02551 -3.09686 D19 0.00651 -0.00060 0.00000 -0.00981 -0.00983 -0.00331 D20 0.02667 -0.00024 0.00000 0.01852 0.01866 0.04533 D21 -3.12763 -0.00067 0.00000 -0.01665 -0.01668 3.13887 D22 -0.87037 -0.00282 0.00000 0.08035 0.08133 -0.78904 D23 -2.97182 -0.00140 0.00000 0.07746 0.07688 -2.89494 D24 1.28611 0.00169 0.00000 0.06695 0.06654 1.35266 D25 2.28428 -0.00239 0.00000 0.11641 0.11740 2.40168 D26 0.18282 -0.00097 0.00000 0.11353 0.11295 0.29577 D27 -1.84243 0.00212 0.00000 0.10302 0.10261 -1.73981 D28 -0.00307 0.00068 0.00000 0.00799 0.00797 0.00490 D29 -3.13943 0.00025 0.00000 -0.00353 -0.00358 3.14017 D30 3.12601 0.00029 0.00000 -0.02651 -0.02634 3.09967 D31 -0.01035 -0.00014 0.00000 -0.03802 -0.03788 -0.04824 D32 -3.01408 -0.00466 0.00000 -0.03272 -0.03248 -3.04656 D33 1.01650 -0.00544 0.00000 -0.05658 -0.05617 0.96034 D34 -0.95464 -0.00606 0.00000 -0.02930 -0.02897 -0.98361 D35 -0.96024 -0.00017 0.00000 0.01133 0.01084 -0.94941 D36 3.07035 -0.00095 0.00000 -0.01254 -0.01285 3.05749 D37 1.09920 -0.00157 0.00000 0.01474 0.01434 1.11355 D38 1.02260 0.00617 0.00000 0.08369 0.08367 1.10627 D39 -1.23000 0.00538 0.00000 0.05983 0.05998 -1.17002 D40 3.08204 0.00477 0.00000 0.08711 0.08718 -3.11397 D41 0.45881 -0.00222 0.00000 0.13415 0.13431 0.59312 D42 2.66262 0.00365 0.00000 0.13602 0.13616 2.79877 D43 0.53166 0.00198 0.00000 0.01046 0.01041 0.54207 D44 -2.69283 0.00203 0.00000 0.01310 0.01305 -2.67977 D45 2.80346 0.00060 0.00000 0.02630 0.02639 2.82985 D46 -0.42103 0.00065 0.00000 0.02894 0.02903 -0.39200 D47 -1.47981 -0.00242 0.00000 -0.04903 -0.04907 -1.52887 D48 1.57889 -0.00237 0.00000 -0.04639 -0.04643 1.53247 D49 -0.13809 0.00068 0.00000 -0.38287 -0.38270 -0.52079 D50 2.06586 0.00007 0.00000 -0.38378 -0.38471 1.68115 D51 -2.17961 0.00040 0.00000 -0.39832 -0.39756 -2.57717 D52 3.06126 -0.00003 0.00000 0.00091 0.00092 3.06218 D53 -0.08009 -0.00012 0.00000 -0.00095 -0.00094 -0.08103 D54 0.00002 -0.00007 0.00000 -0.00150 -0.00149 -0.00147 D55 -3.14132 -0.00016 0.00000 -0.00335 -0.00336 3.13851 D56 -3.06386 -0.00011 0.00000 -0.00201 -0.00199 -3.06585 D57 0.08289 -0.00013 0.00000 -0.00360 -0.00358 0.07931 D58 -0.00003 0.00006 0.00000 0.00131 0.00131 0.00128 D59 -3.13646 0.00003 0.00000 -0.00028 -0.00029 -3.13675 D60 0.00013 0.00004 0.00000 0.00139 0.00139 0.00153 D61 3.13829 0.00000 0.00000 0.00063 0.00064 3.13893 D62 3.14148 0.00013 0.00000 0.00322 0.00322 -3.13848 D63 -0.00354 0.00009 0.00000 0.00247 0.00247 -0.00108 D64 -0.00029 0.00000 0.00000 -0.00102 -0.00102 -0.00131 D65 3.13392 0.00003 0.00000 0.00007 0.00007 3.13399 D66 -3.13849 0.00004 0.00000 -0.00028 -0.00028 -3.13877 D67 -0.00429 0.00006 0.00000 0.00082 0.00082 -0.00347 D68 0.00028 -0.00001 0.00000 0.00083 0.00083 0.00111 D69 3.13357 0.00003 0.00000 0.00183 0.00183 3.13540 D70 -3.13392 -0.00003 0.00000 -0.00026 -0.00026 -3.13418 D71 -0.00064 0.00001 0.00000 0.00073 0.00073 0.00010 D72 3.14111 -0.00001 0.00000 -0.00030 -0.00030 3.14081 D73 0.00017 0.00002 0.00000 -0.00006 -0.00007 0.00010 D74 -0.00783 0.00001 0.00000 0.00078 0.00078 -0.00706 D75 3.13441 0.00004 0.00000 0.00101 0.00101 3.13542 D76 -0.00012 -0.00002 0.00000 -0.00101 -0.00101 -0.00113 D77 3.13630 0.00001 0.00000 0.00058 0.00059 3.13689 D78 -3.13330 -0.00007 0.00000 -0.00202 -0.00202 -3.13532 D79 0.00312 -0.00004 0.00000 -0.00042 -0.00042 0.00270 D80 -1.71964 -0.00267 0.00000 -0.17516 -0.17547 -1.89511 D81 -0.00085 -0.00039 0.00000 -0.00326 -0.00323 -0.00408 D82 -3.14108 -0.00032 0.00000 -0.00719 -0.00718 3.13492 D83 3.13554 0.00004 0.00000 0.00821 0.00826 -3.13939 D84 -0.00469 0.00011 0.00000 0.00428 0.00431 -0.00038 Item Value Threshold Converged? Maximum Force 0.018447 0.000450 NO RMS Force 0.002379 0.000300 NO Maximum Displacement 1.025614 0.001800 NO RMS Displacement 0.145774 0.001200 NO Predicted change in Energy=-6.170432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.025803 -0.928036 -0.624389 2 8 0 -6.338447 -0.064426 0.285045 3 6 0 -4.983837 0.073597 0.144061 4 6 0 -4.216133 -0.580136 -0.831787 5 6 0 -2.833806 -0.363772 -0.882872 6 6 0 -2.187054 0.491920 0.018668 7 6 0 -0.699885 0.780585 -0.059334 8 6 0 0.190621 -0.433407 -0.272040 9 6 0 1.638234 -0.225530 -0.232387 10 6 0 2.274517 0.768533 0.564431 11 6 0 3.652945 0.872008 0.644090 12 6 0 4.462675 -0.023421 -0.079519 13 6 0 3.874386 -1.021802 -0.880261 14 6 0 2.495923 -1.110447 -0.947686 15 1 0 2.046942 -1.882929 -1.573028 16 1 0 4.506862 -1.705833 -1.440601 17 7 0 5.887282 0.086051 -0.007271 18 8 0 6.589028 -0.715239 -0.653475 19 8 0 6.390849 0.979087 0.700594 20 1 0 4.118225 1.640158 1.256697 21 1 0 1.672951 1.475841 1.132081 22 1 0 -0.097593 -1.011398 -1.160100 23 1 0 -0.409111 1.258468 0.889989 24 6 0 -2.976757 1.137682 0.984981 25 6 0 -4.354081 0.935664 1.055474 26 1 0 -4.955398 1.437402 1.813375 27 1 0 -2.504096 1.809676 1.703020 28 1 0 -2.258143 -0.881758 -1.649152 29 1 0 -4.674888 -1.255870 -1.549564 30 1 0 -8.080172 -0.883137 -0.336905 31 1 0 -6.912125 -0.581717 -1.661889 32 1 0 -6.664174 -1.962850 -0.537390 33 8 0 -0.479905 1.735427 -1.140242 34 1 0 -1.204114 2.367541 -1.236693 35 1 0 -0.069555 -1.250854 0.686929 36 8 0 -0.363083 -2.134566 1.673324 37 1 0 -0.634760 -1.591372 2.425660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430157 0.000000 3 C 2.400710 1.368902 0.000000 4 C 2.838713 2.453056 1.403216 0.000000 5 C 4.237694 3.706230 2.422502 1.400090 0.000000 6 C 5.083629 4.196967 2.830673 2.447394 1.401168 7 C 6.576923 5.711919 4.346660 3.848668 2.557614 8 C 7.241932 6.563171 5.215861 4.444584 3.086280 9 C 8.701305 7.995069 6.639504 5.895645 4.521215 10 C 9.528252 8.657657 7.303653 6.774723 5.428790 11 C 10.903433 10.041600 8.688008 8.136911 6.777662 12 C 11.536912 10.807350 9.449656 8.729121 7.348459 13 C 10.903595 10.323588 8.984278 8.102711 6.740390 14 C 9.528959 8.981084 7.651188 6.733970 5.382168 15 H 9.172047 8.779188 7.497216 6.439939 5.158087 16 H 11.587646 11.103729 9.785238 8.816376 7.483154 17 N 12.967535 12.230149 10.872180 10.158869 8.776468 18 O 13.616525 12.977827 11.627104 10.807477 9.432177 19 O 13.616139 12.778754 11.424234 10.829932 9.455416 20 H 11.589800 10.639158 9.302666 8.874288 7.544814 21 H 9.194135 8.201974 6.874249 6.539505 5.268308 22 H 6.949391 6.475605 5.172372 4.154052 2.825445 23 H 7.131252 6.105164 4.784187 4.564909 3.413772 24 C 4.822036 3.638122 2.422353 2.790627 2.400765 25 C 3.665162 2.351903 1.403719 2.424548 2.785131 26 H 3.978011 2.550315 2.155779 3.407911 3.874936 27 H 5.775616 4.497239 3.404915 3.881690 3.394027 28 H 4.876767 4.588902 3.399665 2.143078 1.089441 29 H 2.547592 2.748227 2.175154 1.087326 2.151721 30 H 1.093781 2.022551 3.276271 3.907366 5.300205 31 H 1.099667 2.094575 2.721981 2.820894 4.157770 32 H 1.099629 2.094400 2.726724 2.826919 4.165108 33 O 7.085826 6.292331 4.969560 4.406402 3.164448 34 H 6.717724 5.881456 4.631951 4.233794 3.200181 35 H 7.086123 6.392818 5.118500 4.466594 3.300344 36 O 7.150317 6.474393 5.344717 4.851580 3.971690 37 H 7.112541 6.280592 5.185777 4.945684 4.158027 6 7 8 9 10 6 C 0.000000 7 C 1.516933 0.000000 8 C 2.567894 1.520533 0.000000 9 C 3.900076 2.551277 1.463000 0.000000 10 C 4.503331 3.039127 2.546953 1.424057 0.000000 11 C 5.885678 4.410248 3.811967 2.455985 1.384599 12 C 6.670391 5.224831 4.295998 2.835786 2.414519 13 C 6.311932 4.984624 3.779718 2.460522 2.802145 14 C 5.042985 3.818162 2.495856 1.424907 2.422001 15 H 5.108829 4.114685 2.690653 2.170560 3.413323 16 H 7.195005 5.932991 4.649144 3.446753 3.889216 17 N 8.084572 6.623885 5.726420 4.266400 3.720846 18 O 8.884179 7.464499 6.415960 4.992745 4.722276 19 O 8.618746 7.134101 6.433039 4.990882 4.123962 20 H 6.527458 5.068035 4.697104 3.442168 2.153653 21 H 4.136113 2.744667 2.795368 2.181202 1.088298 22 H 2.831132 2.187612 1.098086 2.119277 3.430607 23 H 2.123176 1.101878 2.138324 2.766514 2.747341 24 C 1.405133 2.530269 3.752427 4.963716 5.281005 25 C 2.442924 3.823611 4.928586 6.238173 6.648862 26 H 3.432001 4.695513 5.859214 7.101159 7.367422 27 H 2.161952 2.723985 4.024149 5.004673 5.021504 28 H 2.161867 2.778322 2.844978 4.197572 5.307393 29 H 3.421029 4.708353 5.097224 6.530855 7.540651 30 H 6.061851 7.570578 8.283264 9.741190 10.524257 31 H 5.128670 6.558657 7.238969 8.676346 9.548511 32 H 5.136117 6.582379 7.028358 8.487713 9.411411 33 O 2.409096 1.458930 2.430478 3.025899 3.380478 34 H 2.461719 2.039326 3.274317 3.976379 4.231046 35 H 2.822700 2.254101 1.286675 2.193849 3.096386 36 O 3.600442 3.407880 2.642909 3.358782 4.076096 37 H 3.541656 3.435931 3.049545 3.754629 4.182968 11 12 13 14 15 11 C 0.000000 12 C 1.407504 0.000000 13 C 2.441147 1.408558 0.000000 14 C 2.793310 2.409036 1.382955 0.000000 15 H 3.883881 3.394717 2.135654 1.090580 0.000000 16 H 3.423503 2.164487 1.087154 2.154373 2.469839 17 N 2.456474 1.430632 2.457885 3.717164 4.590935 18 O 3.581008 2.308553 2.741294 4.122652 4.779082 19 O 2.740580 2.308994 3.582630 4.717354 5.677148 20 H 1.087119 2.161392 3.422291 3.880335 4.970885 21 H 2.126764 3.390917 3.890251 3.419298 4.328835 22 H 4.568244 4.789551 3.981838 2.604084 2.351405 23 H 4.087800 5.130057 5.165439 4.174689 4.686899 24 C 6.643774 7.604372 7.421635 6.224108 6.395706 25 C 8.017840 8.941099 8.676775 7.424404 7.471720 26 H 8.705771 9.716849 9.553452 8.344889 8.457251 27 H 6.317412 7.421158 7.441481 6.368166 6.714147 28 H 6.578420 6.954846 6.182130 4.810977 4.420622 29 H 8.870896 9.336757 8.578628 7.197495 6.751056 30 H 11.904155 12.574910 11.967703 10.596155 10.251147 31 H 10.911075 11.497898 10.823744 9.449921 9.053504 32 H 10.764537 11.303884 10.586047 9.208817 8.772826 33 O 4.583642 5.352361 5.160403 4.122090 4.434496 34 H 5.418947 6.258454 6.116033 5.086275 5.361808 35 H 4.285486 4.757641 4.250085 3.045219 3.160140 36 O 5.121258 5.551336 5.071014 4.011537 4.050969 37 H 5.256106 5.892219 5.620136 4.627303 4.823489 16 17 18 19 20 16 H 0.000000 17 N 2.677843 0.000000 18 O 2.436444 1.245830 0.000000 19 O 3.917003 1.245859 2.177962 0.000000 20 H 4.315334 2.672532 3.911717 2.431273 0.000000 21 H 4.977227 4.581509 5.670702 4.763560 2.453955 22 H 4.664968 6.192910 6.712323 7.037335 5.535772 23 H 6.195604 6.467163 7.433152 6.808331 4.558172 24 C 8.365021 8.981185 9.880390 9.373264 7.117941 25 C 9.577276 10.331350 11.198109 10.750877 8.503927 26 H 10.488214 11.077211 11.999708 11.409893 9.092944 27 H 8.449537 8.735628 9.726930 8.989704 6.639508 28 H 6.818203 8.365428 8.904580 9.153639 7.447287 29 H 9.193415 10.758200 11.312430 11.511246 9.673723 30 H 12.662085 14.004919 14.673576 14.627191 12.558163 31 H 11.476318 12.923177 13.539419 13.600976 11.624263 32 H 11.210437 12.728632 13.312302 13.439539 11.509150 33 O 6.066327 6.674214 7.497501 7.153180 5.186250 34 H 7.017777 7.550137 8.400997 7.960173 5.922277 35 H 5.067246 6.144359 6.813245 6.834446 5.120556 36 O 5.796266 6.842704 7.467284 7.500442 5.874031 37 H 6.434078 7.160303 7.901380 7.677389 5.865162 21 22 23 24 25 21 H 0.000000 22 H 3.817758 0.000000 23 H 2.107330 3.074443 0.000000 24 C 4.664309 4.184436 2.572240 0.000000 25 C 6.051675 5.178563 3.961613 1.393844 0.000000 26 H 6.663381 6.199713 4.642562 2.165892 1.089833 27 H 4.229082 4.684781 2.313830 1.091130 2.146080 28 H 5.361625 2.218999 3.800884 3.396056 3.874400 29 H 7.412727 4.600335 5.519979 3.877713 3.419351 30 H 10.141306 8.025937 8.058344 5.645877 4.373843 31 H 9.259770 6.846479 7.224095 5.044737 4.028659 32 H 9.171661 6.664309 7.179144 5.052520 4.034244 33 O 3.140959 2.773374 2.086705 3.332889 4.524382 34 H 3.831934 3.556330 2.526826 3.096878 4.150493 35 H 3.266398 1.862697 2.540321 3.774356 4.824298 36 O 4.180121 3.059458 3.482586 4.244139 5.073078 37 H 4.050515 3.671866 3.245118 3.874047 4.700710 26 27 28 29 30 26 H 0.000000 27 H 2.481864 0.000000 28 H 4.964149 4.305968 0.000000 29 H 4.317610 4.968824 2.447557 0.000000 30 H 4.446663 6.519598 5.968082 3.633927 0.000000 31 H 4.470244 6.039213 4.663661 2.339301 1.791862 32 H 4.472999 6.046291 4.670961 2.341276 1.791934 33 O 5.370541 3.490988 3.204805 5.168490 8.078755 34 H 4.923435 3.262373 3.440791 5.027253 7.658766 35 H 5.689205 4.040578 3.222332 5.119670 8.084147 36 O 5.819615 4.487968 4.024876 5.454427 8.072209 37 H 5.311899 3.947626 4.443312 5.677817 7.972924 31 32 33 34 35 31 H 0.000000 32 H 1.798196 0.000000 33 O 6.856729 7.230897 0.000000 34 H 6.438968 7.003825 0.966100 0.000000 35 H 7.265359 6.744990 3.524886 4.252097 0.000000 36 O 7.511653 6.679857 4.786089 5.426279 1.356495 37 H 7.558622 6.728409 4.879266 5.423098 1.859730 36 37 36 O 0.000000 37 H 0.966891 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.015417 -1.012152 -0.293172 2 8 0 -6.322027 0.105332 0.268780 3 6 0 -4.965857 0.175707 0.096318 4 6 0 -4.202122 -0.779151 -0.592137 5 6 0 -2.817703 -0.604587 -0.706857 6 6 0 -2.164973 0.503081 -0.149823 7 6 0 -0.674972 0.735485 -0.314050 8 6 0 0.204527 -0.485004 -0.092893 9 6 0 1.653942 -0.287831 -0.119113 10 6 0 2.297749 0.913998 0.292053 11 6 0 3.676905 1.027375 0.338833 12 6 0 4.479807 -0.068381 -0.029590 13 6 0 3.883960 -1.275998 -0.442703 14 6 0 2.504880 -1.371250 -0.483075 15 1 0 2.050065 -2.307657 -0.808112 16 1 0 4.511236 -2.115767 -0.731178 17 7 0 5.905214 0.047716 0.008420 18 8 0 6.600847 -0.932199 -0.320142 19 8 0 6.415561 1.125218 0.369945 20 1 0 4.148007 1.955216 0.653479 21 1 0 1.701584 1.777889 0.579581 22 1 0 -0.087093 -1.330086 -0.730533 23 1 0 -0.381876 1.507514 0.415472 24 6 0 -2.950758 1.447360 0.532289 25 6 0 -4.330085 1.292887 0.660348 26 1 0 -4.928374 2.028900 1.197071 27 1 0 -2.473423 2.320963 0.978980 28 1 0 -2.245200 -1.358529 -1.246017 29 1 0 -4.665588 -1.656290 -1.037226 30 1 0 -8.069970 -0.862896 -0.044183 31 1 0 -6.896103 -1.043460 -1.385898 32 1 0 -6.663765 -1.957304 0.145251 33 8 0 -0.443521 1.260055 -1.655592 34 1 0 -1.161512 1.826616 -1.966794 35 1 0 -0.065543 -0.921993 1.086783 36 8 0 -0.369651 -1.411555 2.314760 37 1 0 -0.637913 -0.641171 2.833817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0719316 0.0957982 0.0940124 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1547.5981303113 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.20D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.20D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999896 -0.013851 -0.003176 -0.002250 Ang= -1.65 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25789872. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2670. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1249 894. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2670. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2405 2161. Error on total polarization charges = 0.02700 SCF Done: E(RB3LYP) = -1012.24591323 A.U. after 17 cycles NFock= 17 Conv=0.38D-08 -V/T= 2.0062 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 -0.000029580 -0.000061842 0.000006009 2 8 0.000113889 0.000038683 0.000003439 3 6 -0.000112285 0.000245094 0.000277074 4 6 0.000245370 0.000047622 -0.000199409 5 6 -0.000113112 0.000572957 -0.000051408 6 6 -0.000817143 -0.003072086 0.001788340 7 6 -0.005504746 0.000778022 0.000263415 8 6 0.000101966 0.003910348 -0.001817451 9 6 -0.000062367 -0.000678066 -0.001574167 10 6 -0.000545449 0.000009457 0.000051261 11 6 0.000090478 -0.000078400 -0.000051565 12 6 -0.000131518 0.000020016 -0.000026111 13 6 0.000068837 -0.000010545 0.000082828 14 6 -0.000115625 -0.000173965 0.000155771 15 1 0.000026266 0.000038303 -0.000055952 16 1 -0.000013499 0.000009111 -0.000016838 17 7 0.000307614 0.000012031 0.000059912 18 8 -0.000150997 0.000147555 0.000102035 19 8 -0.000087889 -0.000182992 -0.000119055 20 1 -0.000045185 0.000014759 -0.000008845 21 1 -0.000167838 0.000043401 -0.000116681 22 1 -0.000024024 0.001325889 -0.000727815 23 1 -0.001072858 0.001957095 -0.001040915 24 6 0.000212307 -0.000679644 0.000395588 25 6 -0.000471112 -0.000074164 -0.000115058 26 1 -0.000075693 0.000076140 -0.000082465 27 1 0.000060895 0.000026951 0.000074247 28 1 -0.000152419 -0.000149063 -0.000086988 29 1 0.000026518 0.000106490 0.000022200 30 1 0.000006473 -0.000012710 0.000009285 31 1 -0.000011393 -0.000008339 -0.000001946 32 1 -0.000012561 -0.000026676 -0.000037511 33 8 0.011480480 0.000462635 -0.007891022 34 1 -0.002599161 -0.002976439 0.006868534 35 1 -0.000584483 0.000907667 0.002246034 36 8 0.000413436 -0.002576607 0.001775521 37 1 -0.000253592 0.000011312 -0.000160291 ------------------------------------------------------------------- Cartesian Forces: Max 0.011480480 RMS 0.001775226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007003202 RMS 0.001089652 Search for a saddle point. Step number 21 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06083 -0.00269 0.00072 0.00184 0.00421 Eigenvalues --- 0.00438 0.00440 0.00743 0.01349 0.01437 Eigenvalues --- 0.01579 0.01702 0.01753 0.01797 0.01836 Eigenvalues --- 0.01949 0.01995 0.02048 0.02099 0.02156 Eigenvalues --- 0.02233 0.02323 0.02387 0.02426 0.02554 Eigenvalues --- 0.02744 0.02791 0.02808 0.02854 0.03004 Eigenvalues --- 0.03220 0.04167 0.05055 0.05648 0.06154 Eigenvalues --- 0.07115 0.07630 0.08309 0.08406 0.08750 Eigenvalues --- 0.10782 0.10795 0.11051 0.11322 0.11346 Eigenvalues --- 0.11599 0.11729 0.12107 0.12431 0.12550 Eigenvalues --- 0.12696 0.13648 0.14614 0.16448 0.17309 Eigenvalues --- 0.17655 0.18049 0.18084 0.18406 0.18833 Eigenvalues --- 0.19394 0.19750 0.20753 0.21496 0.21852 Eigenvalues --- 0.22082 0.23806 0.25509 0.27954 0.29259 Eigenvalues --- 0.32071 0.32657 0.32982 0.33155 0.33998 Eigenvalues --- 0.34089 0.34248 0.34549 0.35477 0.35674 Eigenvalues --- 0.35735 0.35851 0.36105 0.36478 0.36495 Eigenvalues --- 0.36711 0.36779 0.37425 0.39400 0.40324 Eigenvalues --- 0.41117 0.41956 0.44198 0.44855 0.45105 Eigenvalues --- 0.45903 0.46416 0.49063 0.49873 0.50347 Eigenvalues --- 0.51770 0.52322 0.52331 0.52573 0.68019 Eigenvectors required to have negative eigenvalues: R38 R19 D35 D43 D46 1 -0.82594 0.52053 0.05402 -0.05369 0.05366 D39 D32 D33 D38 D36 1 -0.05307 0.05176 -0.05120 0.04989 -0.04893 RFO step: Lambda0=6.134428803D-06 Lambda=-4.53876975D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.793 Iteration 1 RMS(Cart)= 0.08400676 RMS(Int)= 0.01316486 Iteration 2 RMS(Cart)= 0.01427723 RMS(Int)= 0.00070870 Iteration 3 RMS(Cart)= 0.00062486 RMS(Int)= 0.00028358 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00028358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70261 0.00011 0.00000 0.00086 0.00086 2.70347 R2 2.06695 -0.00000 0.00000 -0.00010 -0.00010 2.06685 R3 2.07807 0.00000 0.00000 -0.00013 -0.00013 2.07794 R4 2.07800 0.00001 0.00000 -0.00006 -0.00006 2.07794 R5 2.58685 -0.00006 0.00000 -0.00201 -0.00201 2.58484 R6 2.65169 0.00011 0.00000 0.00014 0.00014 2.65183 R7 2.65264 -0.00030 0.00000 0.00047 0.00046 2.65311 R8 2.64579 -0.00014 0.00000 -0.00037 -0.00037 2.64542 R9 2.05475 -0.00009 0.00000 -0.00027 -0.00027 2.05448 R10 2.64782 -0.00010 0.00000 -0.00029 -0.00028 2.64754 R11 2.05875 0.00005 0.00000 -0.00082 -0.00082 2.05793 R12 2.86659 0.00176 0.00000 0.00005 0.00005 2.86663 R13 2.65532 0.00020 0.00000 0.00362 0.00363 2.65895 R14 2.87339 -0.00284 0.00000 -0.00577 -0.00577 2.86762 R15 2.08225 -0.00002 0.00000 -0.00376 -0.00352 2.07873 R16 2.75698 0.00119 0.00000 0.03130 0.03179 2.78877 R17 2.76467 -0.00098 0.00000 -0.00537 -0.00537 2.75929 R18 2.07508 -0.00010 0.00000 -0.00031 -0.00031 2.07478 R19 2.43146 0.00402 0.00000 0.07097 0.07097 2.50243 R20 2.69108 -0.00044 0.00000 0.00058 0.00058 2.69166 R21 2.69268 -0.00010 0.00000 0.00129 0.00129 2.69397 R22 2.61651 0.00002 0.00000 -0.00053 -0.00053 2.61598 R23 2.05658 0.00006 0.00000 -0.00025 -0.00025 2.05634 R24 2.65980 0.00004 0.00000 0.00088 0.00088 2.66068 R25 2.05436 -0.00001 0.00000 0.00008 0.00008 2.05444 R26 2.66179 0.00004 0.00000 0.00174 0.00174 2.66352 R27 2.70350 0.00007 0.00000 -0.00283 -0.00283 2.70067 R28 2.61341 0.00002 0.00000 -0.00115 -0.00115 2.61225 R29 2.05442 -0.00000 0.00000 0.00002 0.00002 2.05444 R30 2.06090 -0.00001 0.00000 0.00003 0.00003 2.06092 R31 2.35428 -0.00023 0.00000 0.00109 0.00109 2.35536 R32 2.35433 -0.00024 0.00000 0.00109 0.00109 2.35542 R33 3.94330 -0.00068 0.00000 -0.06532 -0.06579 3.87751 R34 2.63398 0.00040 0.00000 -0.00087 -0.00087 2.63311 R35 2.06194 0.00009 0.00000 0.00020 0.00020 2.06214 R36 2.05949 0.00002 0.00000 -0.00003 -0.00003 2.05945 R37 1.82567 -0.00069 0.00000 -0.00042 -0.00042 1.82524 R38 2.56340 0.00281 0.00000 0.01146 0.01146 2.57486 R39 1.82716 -0.00004 0.00000 0.00052 0.00052 1.82768 A1 1.84562 -0.00001 0.00000 -0.00036 -0.00036 1.84526 A2 1.93916 0.00001 0.00000 -0.00013 -0.00013 1.93903 A3 1.93895 0.00006 0.00000 -0.00021 -0.00021 1.93875 A4 1.91208 -0.00001 0.00000 0.00022 0.00022 1.91230 A5 1.91224 -0.00002 0.00000 0.00028 0.00028 1.91252 A6 1.91454 -0.00003 0.00000 0.00019 0.00019 1.91473 A7 2.06121 0.00006 0.00000 0.00084 0.00084 2.06206 A8 2.17249 -0.00002 0.00000 0.00031 0.00032 2.17281 A9 2.02528 0.00009 0.00000 -0.00002 -0.00002 2.02527 A10 2.08541 -0.00006 0.00000 -0.00030 -0.00030 2.08511 A11 2.08695 0.00018 0.00000 0.00105 0.00105 2.08800 A12 2.11505 -0.00009 0.00000 -0.00073 -0.00073 2.11432 A13 2.08118 -0.00009 0.00000 -0.00032 -0.00032 2.08086 A14 2.12542 0.00006 0.00000 0.00031 0.00032 2.12574 A15 2.06450 -0.00026 0.00000 -0.00136 -0.00137 2.06313 A16 2.09327 0.00020 0.00000 0.00105 0.00105 2.09432 A17 2.13608 0.00015 0.00000 0.00972 0.00964 2.14572 A18 2.05300 -0.00021 0.00000 -0.00171 -0.00174 2.05125 A19 2.09312 0.00006 0.00000 -0.00885 -0.00891 2.08421 A20 2.01465 -0.00174 0.00000 0.00053 0.00043 2.01508 A21 1.87228 -0.00081 0.00000 0.00454 0.00512 1.87740 A22 1.88648 0.00499 0.00000 0.03526 0.03539 1.92187 A23 1.88834 0.00227 0.00000 0.02557 0.02439 1.91273 A24 1.90772 -0.00348 0.00000 -0.00665 -0.00725 1.90047 A25 2.05134 0.00082 0.00000 -0.00779 -0.00778 2.04356 A26 1.96023 -0.00098 0.00000 -0.02374 -0.02438 1.93585 A27 1.85934 0.00047 0.00000 0.07443 0.07456 1.93390 A28 1.93523 -0.00024 0.00000 -0.00595 -0.00641 1.92882 A29 1.84435 -0.00082 0.00000 -0.03201 -0.03221 1.81213 A30 1.78777 0.00081 0.00000 0.00094 0.00099 1.78876 A31 2.16092 -0.00099 0.00000 -0.00674 -0.00674 2.15418 A32 2.08719 0.00059 0.00000 0.00601 0.00601 2.09320 A33 2.03248 0.00039 0.00000 0.00076 0.00076 2.03324 A34 2.12843 -0.00015 0.00000 -0.00020 -0.00020 2.12823 A35 2.09272 -0.00009 0.00000 -0.00257 -0.00257 2.09015 A36 2.06203 0.00024 0.00000 0.00276 0.00276 2.06479 A37 2.08933 -0.00003 0.00000 0.00024 0.00024 2.08957 A38 2.10751 -0.00003 0.00000 -0.00003 -0.00003 2.10748 A39 2.08634 0.00006 0.00000 -0.00021 -0.00021 2.08612 A40 2.09776 0.00005 0.00000 -0.00076 -0.00076 2.09700 A41 2.09235 0.00001 0.00000 0.00061 0.00061 2.09296 A42 2.09306 -0.00007 0.00000 0.00015 0.00015 2.09320 A43 2.08225 -0.00004 0.00000 0.00106 0.00106 2.08331 A44 2.08978 0.00003 0.00000 -0.00069 -0.00069 2.08910 A45 2.11113 0.00000 0.00000 -0.00036 -0.00036 2.11077 A46 2.13612 -0.00022 0.00000 -0.00110 -0.00110 2.13502 A47 2.07137 0.00014 0.00000 0.00045 0.00045 2.07183 A48 2.07569 0.00008 0.00000 0.00065 0.00065 2.07633 A49 2.07772 -0.00004 0.00000 0.00049 0.00049 2.07821 A50 2.07834 0.00003 0.00000 0.00087 0.00087 2.07922 A51 2.12712 0.00001 0.00000 -0.00137 -0.00137 2.12575 A52 2.12178 0.00013 0.00000 0.00125 0.00127 2.12304 A53 2.08534 -0.00009 0.00000 -0.00084 -0.00085 2.08449 A54 2.07605 -0.00004 0.00000 -0.00043 -0.00044 2.07561 A55 2.09381 -0.00010 0.00000 -0.00062 -0.00062 2.09319 A56 2.07914 -0.00001 0.00000 -0.00007 -0.00007 2.07907 A57 2.11024 0.00011 0.00000 0.00069 0.00069 2.11093 A58 1.97052 -0.00700 0.00000 -0.14039 -0.14033 1.83019 A59 1.84639 -0.00634 0.00000 -0.21465 -0.21586 1.63053 A60 1.83446 -0.00012 0.00000 0.00074 0.00074 1.83519 A61 3.12504 0.00174 0.00000 0.02137 0.02115 3.14619 A62 3.11884 -0.00200 0.00000 0.01128 0.01116 3.13000 D1 -3.13535 -0.00001 0.00000 -0.00426 -0.00426 -3.13961 D2 -1.06210 -0.00002 0.00000 -0.00428 -0.00428 -1.06637 D3 1.07450 -0.00001 0.00000 -0.00427 -0.00427 1.07023 D4 -0.00476 0.00002 0.00000 0.00386 0.00386 -0.00090 D5 3.13697 0.00003 0.00000 0.00432 0.00432 3.14129 D6 -3.14141 -0.00000 0.00000 0.00003 0.00002 -3.14139 D7 -0.00296 0.00004 0.00000 0.00318 0.00319 0.00023 D8 0.00003 -0.00001 0.00000 -0.00045 -0.00045 -0.00042 D9 3.13849 0.00003 0.00000 0.00270 0.00271 3.14120 D10 -3.14021 -0.00002 0.00000 -0.00288 -0.00289 3.14008 D11 0.00393 -0.00007 0.00000 -0.00179 -0.00178 0.00215 D12 0.00152 -0.00001 0.00000 -0.00245 -0.00246 -0.00094 D13 -3.13753 -0.00006 0.00000 -0.00135 -0.00134 -3.13887 D14 0.00092 -0.00003 0.00000 0.00466 0.00468 0.00561 D15 -3.14125 0.00007 0.00000 0.00473 0.00477 -3.13648 D16 -3.13760 -0.00007 0.00000 0.00158 0.00158 -3.13602 D17 0.00342 0.00003 0.00000 0.00165 0.00167 0.00508 D18 -3.09686 0.00027 0.00000 0.01463 0.01473 -3.08213 D19 -0.00331 0.00010 0.00000 -0.00574 -0.00574 -0.00906 D20 0.04533 0.00017 0.00000 0.01456 0.01463 0.05996 D21 3.13887 -0.00000 0.00000 -0.00582 -0.00584 3.13303 D22 -0.78904 0.00051 0.00000 -0.01666 -0.01690 -0.80594 D23 -2.89494 -0.00068 0.00000 -0.05309 -0.05250 -2.94745 D24 1.35266 -0.00138 0.00000 0.00235 0.00198 1.35464 D25 2.40168 0.00069 0.00000 0.00396 0.00374 2.40541 D26 0.29577 -0.00050 0.00000 -0.03246 -0.03187 0.26390 D27 -1.73981 -0.00120 0.00000 0.02297 0.02262 -1.71719 D28 0.00490 -0.00012 0.00000 0.00276 0.00275 0.00764 D29 3.14017 0.00002 0.00000 -0.00035 -0.00039 3.13979 D30 3.09967 -0.00029 0.00000 -0.01656 -0.01645 3.08322 D31 -0.04824 -0.00014 0.00000 -0.01967 -0.01958 -0.06782 D32 -3.04656 0.00064 0.00000 -0.03657 -0.03672 -3.08328 D33 0.96034 0.00119 0.00000 0.00454 0.00407 0.96441 D34 -0.98361 0.00045 0.00000 -0.02664 -0.02652 -1.01013 D35 -0.94941 0.00014 0.00000 -0.01143 -0.01125 -0.96066 D36 3.05749 0.00069 0.00000 0.02968 0.02953 3.08703 D37 1.11355 -0.00005 0.00000 -0.00150 -0.00106 1.11249 D38 1.10627 -0.00197 0.00000 -0.07816 -0.07813 1.02814 D39 -1.17002 -0.00142 0.00000 -0.03705 -0.03734 -1.20736 D40 -3.11397 -0.00216 0.00000 -0.06823 -0.06793 3.10129 D41 0.59312 0.00153 0.00000 0.17452 0.17338 0.76650 D42 2.79877 0.00042 0.00000 0.19459 0.19345 2.99222 D43 0.54207 0.00035 0.00000 0.01634 0.01632 0.55839 D44 -2.67977 0.00022 0.00000 0.01686 0.01684 -2.66293 D45 2.82985 -0.00055 0.00000 -0.03240 -0.03257 2.79728 D46 -0.39200 -0.00068 0.00000 -0.03188 -0.03205 -0.42405 D47 -1.52887 -0.00014 0.00000 -0.05026 -0.05007 -1.57895 D48 1.53247 -0.00027 0.00000 -0.04974 -0.04955 1.48291 D49 -0.52079 -0.00027 0.00000 -0.29402 -0.29306 -0.81385 D50 1.68115 0.00079 0.00000 -0.28430 -0.28457 1.39658 D51 -2.57717 -0.00000 0.00000 -0.30237 -0.30306 -2.88023 D52 3.06218 -0.00015 0.00000 -0.00172 -0.00172 3.06046 D53 -0.08103 -0.00016 0.00000 -0.00561 -0.00560 -0.08663 D54 -0.00147 -0.00003 0.00000 -0.00246 -0.00246 -0.00393 D55 3.13851 -0.00004 0.00000 -0.00635 -0.00635 3.13216 D56 -3.06585 0.00023 0.00000 0.00214 0.00214 -3.06372 D57 0.07931 0.00017 0.00000 0.00113 0.00113 0.08044 D58 0.00128 0.00004 0.00000 0.00226 0.00226 0.00353 D59 -3.13675 -0.00001 0.00000 0.00125 0.00125 -3.13549 D60 0.00153 -0.00001 0.00000 0.00071 0.00071 0.00223 D61 3.13893 0.00001 0.00000 -0.00039 -0.00039 3.13854 D62 -3.13848 -0.00000 0.00000 0.00453 0.00454 -3.13394 D63 -0.00108 0.00002 0.00000 0.00344 0.00344 0.00236 D64 -0.00131 0.00004 0.00000 0.00139 0.00139 0.00008 D65 3.13399 0.00006 0.00000 0.00188 0.00188 3.13587 D66 -3.13877 0.00002 0.00000 0.00248 0.00248 -3.13629 D67 -0.00347 0.00004 0.00000 0.00297 0.00297 -0.00050 D68 0.00111 -0.00003 0.00000 -0.00159 -0.00159 -0.00048 D69 3.13540 -0.00001 0.00000 -0.00057 -0.00057 3.13483 D70 -3.13418 -0.00005 0.00000 -0.00209 -0.00209 -3.13627 D71 0.00010 -0.00003 0.00000 -0.00106 -0.00106 -0.00096 D72 3.14081 -0.00001 0.00000 0.00388 0.00388 -3.13849 D73 0.00010 0.00002 0.00000 0.00396 0.00396 0.00406 D74 -0.00706 0.00001 0.00000 0.00437 0.00437 -0.00269 D75 3.13542 0.00004 0.00000 0.00444 0.00444 3.13986 D76 -0.00113 -0.00001 0.00000 -0.00029 -0.00029 -0.00142 D77 3.13689 0.00004 0.00000 0.00071 0.00072 3.13760 D78 -3.13532 -0.00004 0.00000 -0.00133 -0.00133 -3.13665 D79 0.00270 0.00002 0.00000 -0.00032 -0.00032 0.00237 D80 -1.89511 0.00326 0.00000 -0.08176 -0.08378 -1.97889 D81 -0.00408 0.00008 0.00000 0.00127 0.00129 -0.00279 D82 3.13492 0.00013 0.00000 0.00015 0.00015 3.13507 D83 -3.13939 -0.00006 0.00000 0.00436 0.00440 -3.13498 D84 -0.00038 -0.00002 0.00000 0.00325 0.00327 0.00288 Item Value Threshold Converged? Maximum Force 0.007003 0.000450 NO RMS Force 0.001090 0.000300 NO Maximum Displacement 0.825343 0.001800 NO RMS Displacement 0.092214 0.001200 NO Predicted change in Energy=-3.166599D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.059956 -0.877565 -0.673387 2 8 0 -6.368901 -0.011386 0.231506 3 6 0 -5.011329 0.100833 0.107468 4 6 0 -4.241961 -0.578187 -0.849726 5 6 0 -2.855553 -0.387634 -0.885313 6 6 0 -2.203902 0.462849 0.017395 7 6 0 -0.715033 0.746720 -0.044623 8 6 0 0.173905 -0.469749 -0.225542 9 6 0 1.616827 -0.246339 -0.214701 10 6 0 2.247059 0.773975 0.553793 11 6 0 3.624328 0.899181 0.615397 12 6 0 4.439626 0.000806 -0.099164 13 6 0 3.856183 -1.021767 -0.874123 14 6 0 2.479193 -1.132612 -0.924031 15 1 0 2.034601 -1.923886 -1.528693 16 1 0 4.492552 -1.707486 -1.427970 17 7 0 5.861793 0.130573 -0.044144 18 8 0 6.568390 -0.671243 -0.685501 19 8 0 6.361784 1.041379 0.644362 20 1 0 4.084976 1.687185 1.205971 21 1 0 1.638966 1.485166 1.109256 22 1 0 -0.120247 -1.041273 -1.115638 23 1 0 -0.438201 1.271357 0.881745 24 6 0 -2.996886 1.135985 0.964952 25 6 0 -4.378431 0.962514 1.017447 26 1 0 -4.981058 1.485030 1.760088 27 1 0 -2.521247 1.804832 1.684126 28 1 0 -2.281687 -0.922372 -1.640742 29 1 0 -4.703716 -1.252072 -1.567103 30 1 0 -8.116354 -0.812384 -0.397678 31 1 0 -6.929978 -0.547646 -1.714238 32 1 0 -6.714993 -1.916303 -0.567852 33 8 0 -0.427110 1.713321 -1.121950 34 1 0 -1.109374 2.391485 -1.035188 35 1 0 -0.018588 -1.342458 0.751653 36 8 0 -0.209149 -2.252423 1.747752 37 1 0 -0.198008 -1.737267 2.566225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430614 0.000000 3 C 2.400806 1.367838 0.000000 4 C 2.839334 2.452387 1.403288 0.000000 5 C 4.238154 3.705734 2.423135 1.399894 0.000000 6 C 5.084796 4.197375 2.832104 2.447313 1.401019 7 C 6.579643 5.711147 4.347236 3.852634 2.564244 8 C 7.259175 6.574747 5.227151 4.461080 3.101557 9 C 8.711797 8.001635 6.645057 5.902438 4.524585 10 C 9.531741 8.657680 7.303185 6.775366 5.427431 11 C 10.907415 10.041968 8.687342 8.136811 6.774723 12 C 11.547366 10.813591 9.453742 8.733185 7.347690 13 C 10.918937 10.334197 8.992025 8.110320 6.741636 14 C 9.545849 8.993397 7.661155 6.744392 5.386651 15 H 9.194417 8.796295 7.511434 6.455008 5.166006 16 H 11.606834 11.117634 9.795475 8.826177 7.485395 17 N 12.976281 12.234623 10.874219 10.160567 8.773153 18 O 13.629913 12.986524 11.632488 10.811998 9.430327 19 O 13.622111 12.780810 11.424560 10.830267 9.452052 20 H 11.589626 10.635707 9.298708 8.871058 7.539846 21 H 9.188665 8.193659 6.866322 6.533019 5.261786 22 H 6.955714 6.474654 5.169437 4.156162 2.821736 23 H 7.133297 6.102576 4.783631 4.570272 3.423205 24 C 4.821522 3.636604 2.421735 2.789562 2.401015 25 C 3.665431 2.351203 1.403964 2.424607 2.786136 26 H 3.978125 2.549889 2.155939 3.407970 3.875924 27 H 5.775206 4.495908 3.404405 3.880727 3.394214 28 H 4.875412 4.586996 3.399137 2.141691 1.089008 29 H 2.547715 2.747206 2.174665 1.087184 2.151232 30 H 1.093728 2.022637 3.275716 3.907700 5.300399 31 H 1.099596 2.094828 2.724032 2.823783 4.160968 32 H 1.099597 2.094628 2.725320 2.825933 4.163279 33 O 7.135022 6.333351 5.012649 4.458497 3.219836 34 H 6.799045 5.919538 4.666690 4.320469 3.285591 35 H 7.199148 6.509131 5.236938 4.580982 3.411703 36 O 7.394978 6.727837 5.593682 5.080701 4.173000 37 H 7.636787 6.819788 5.708954 5.419017 4.560392 6 7 8 9 10 6 C 0.000000 7 C 1.516958 0.000000 8 C 2.565682 1.517478 0.000000 9 C 3.892915 2.540210 1.460156 0.000000 10 C 4.493949 3.022057 2.540114 1.424365 0.000000 11 C 5.875053 4.391915 3.806122 2.455878 1.384320 12 C 6.660596 5.208634 4.293457 2.835951 2.414848 13 C 6.302660 4.971079 3.779491 2.459845 2.802305 14 C 5.036186 3.808980 2.498326 1.425589 2.423412 15 H 5.104097 4.110364 2.697204 2.171469 3.414725 16 H 7.186232 5.920787 4.650649 3.446268 3.889380 17 N 8.072771 6.605624 5.722356 4.265077 3.719919 18 O 8.873181 7.447791 6.414172 4.992010 4.722119 19 O 8.608063 7.116380 6.428848 4.991074 4.124399 20 H 6.516264 5.048618 4.690210 3.442177 2.153422 21 H 4.123703 2.723610 2.783843 2.179785 1.088168 22 H 2.808517 2.167433 1.097924 2.112116 3.418517 23 H 2.125672 1.100016 2.152256 2.780060 2.750557 24 C 1.407053 2.525396 3.748276 4.958705 5.272481 25 C 2.445066 3.820346 4.931548 6.238801 6.644369 26 H 3.434301 4.690528 5.859823 7.101374 7.362501 27 H 2.163242 2.714882 4.010536 4.993647 5.007700 28 H 2.162014 2.790675 2.870120 4.205832 5.310660 29 H 3.420623 4.714097 5.118887 6.541388 7.544292 30 H 6.062639 7.571988 8.299122 9.751344 10.527210 31 H 5.133756 6.564186 7.258611 8.682585 9.545085 32 H 5.133500 6.585210 7.047454 8.504865 9.424121 33 O 2.453319 1.475754 2.435273 2.973390 3.292668 34 H 2.454702 1.960096 3.238671 3.881171 4.050536 35 H 2.928116 2.341742 1.324230 2.193148 3.106702 36 O 3.787595 3.530352 2.686736 3.348102 4.076467 37 H 3.919268 3.640610 3.088509 3.640061 4.041605 11 12 13 14 15 11 C 0.000000 12 C 1.407972 0.000000 13 C 2.441817 1.409476 0.000000 14 C 2.794523 2.410050 1.382345 0.000000 15 H 3.885108 3.395901 2.135519 1.090593 0.000000 16 H 3.424015 2.164900 1.087163 2.153612 2.469513 17 N 2.456014 1.429134 2.457483 3.716425 4.590434 18 O 3.581350 2.308046 2.741261 4.122049 4.778633 19 O 2.741300 2.308747 3.583351 4.718114 5.677982 20 H 1.087163 2.161718 3.423092 3.881585 4.972149 21 H 2.128130 3.392241 3.890316 3.419503 4.328619 22 H 4.558912 4.786605 3.983805 2.608092 2.364950 23 H 4.088227 5.135141 5.175251 4.189402 4.704736 24 C 6.634662 7.597545 7.416377 6.221112 6.395072 25 C 8.013102 8.940349 8.678956 7.428722 7.479380 26 H 8.700930 9.716430 9.556146 8.349365 8.465002 27 H 6.303212 7.408670 7.430069 6.358889 6.706810 28 H 6.579455 6.957353 6.186358 4.819114 4.432373 29 H 8.873979 9.344798 8.590991 7.212628 6.771833 30 H 11.907954 12.585826 11.983842 10.613445 10.274070 31 H 10.904764 11.496833 10.829213 9.460397 9.071502 32 H 10.780936 11.327864 10.613377 9.234398 8.802197 33 O 4.482783 5.259650 5.088096 4.072481 4.410752 34 H 5.230615 6.114155 6.027685 5.030848 5.361955 35 H 4.279526 4.733278 4.214242 3.015106 3.123079 36 O 5.090224 5.486278 4.991560 3.952163 3.984651 37 H 5.036550 5.624308 5.365109 4.440147 4.667733 16 17 18 19 20 16 H 0.000000 17 N 2.677359 0.000000 18 O 2.436014 1.246405 0.000000 19 O 3.917250 1.246435 2.178140 0.000000 20 H 4.315965 2.672622 3.912441 2.432350 0.000000 21 H 4.977298 4.582305 5.671902 4.766349 2.456243 22 H 4.671114 6.189193 6.712660 7.032194 5.524332 23 H 6.206498 6.469048 7.437894 6.808013 4.553808 24 C 8.360807 8.972476 9.873428 9.364637 7.107368 25 C 9.581404 10.328663 11.198307 10.746982 8.496467 26 H 10.493100 11.075072 12.000840 11.406214 9.085201 27 H 8.438892 8.721549 9.714298 8.976202 6.624549 28 H 6.822902 8.365051 8.905022 9.153557 7.446338 29 H 9.208589 10.763879 11.321438 11.515024 9.673173 30 H 12.682556 14.014376 14.688242 14.633481 12.557547 31 H 11.484832 12.918150 13.538076 13.592606 11.612549 32 H 11.242441 12.753020 13.342124 13.461777 11.522626 33 O 5.999887 6.573968 7.403624 7.047017 5.077284 34 H 6.952512 7.395340 8.273490 7.775724 5.700886 35 H 5.023384 6.114081 6.775265 6.811999 5.120974 36 O 5.699838 6.763571 7.372644 7.432615 5.852653 37 H 6.160830 6.857407 7.582497 7.378706 5.649877 21 22 23 24 25 21 H 0.000000 22 H 3.798405 0.000000 23 H 2.100500 3.072277 0.000000 24 C 4.651223 4.164656 2.563614 0.000000 25 C 6.040750 5.166948 3.954644 1.393383 0.000000 26 H 6.651939 6.187042 4.631920 2.165874 1.089815 27 H 4.211892 4.658734 2.295102 1.091238 2.145482 28 H 5.360060 2.227486 3.817567 3.396761 3.874932 29 H 7.408440 4.610472 5.528035 3.876518 3.419080 30 H 10.134883 8.031537 8.058097 5.644631 4.373203 31 H 9.248310 6.853790 7.224338 5.047959 4.031511 32 H 9.174493 6.675060 7.187532 5.048789 4.032404 33 O 3.049426 2.771640 2.051888 3.360390 4.555619 34 H 3.601864 3.573328 2.319438 3.023168 4.116067 35 H 3.297093 1.894155 2.650477 3.880520 4.938803 36 O 4.218149 3.110272 3.635857 4.457080 5.315269 37 H 3.985136 3.747876 3.456441 4.318955 5.211859 26 27 28 29 30 26 H 0.000000 27 H 2.481675 0.000000 28 H 4.964658 4.306945 0.000000 29 H 4.317274 4.967729 2.445476 0.000000 30 H 4.445689 6.518355 5.966628 3.634141 0.000000 31 H 4.472248 6.043173 4.663950 2.339681 1.791900 32 H 4.471567 6.042000 4.668319 2.341995 1.792040 33 O 5.394135 3.502549 3.264272 5.223129 8.125775 34 H 4.860572 3.119650 3.566884 5.145652 7.731039 35 H 5.799805 4.127741 3.319885 5.228310 8.196081 36 O 6.061338 4.670243 4.188835 5.673632 8.318682 37 H 5.823283 4.326894 4.764908 6.133615 8.505312 31 32 33 34 35 31 H 0.000000 32 H 1.798234 0.000000 33 O 6.910142 7.281392 0.000000 34 H 6.555839 7.085084 0.965877 0.000000 35 H 7.381034 6.849251 3.607639 4.280765 0.000000 36 O 7.749915 6.913827 4.899982 5.488264 1.362558 37 H 8.065791 7.233643 5.055856 5.554040 1.865674 36 37 36 O 0.000000 37 H 0.967165 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.043694 -0.954231 -0.400781 2 8 0 -6.345228 0.124440 0.227924 3 6 0 -4.986621 0.185775 0.081618 4 6 0 -4.222985 -0.740441 -0.645155 5 6 0 -2.834875 -0.579415 -0.728355 6 6 0 -2.175954 0.483917 -0.097479 7 6 0 -0.684519 0.726259 -0.231835 8 6 0 0.193355 -0.499896 -0.062652 9 6 0 1.638254 -0.294829 -0.110289 10 6 0 2.277380 0.894204 0.344171 11 6 0 3.655703 1.019750 0.372531 12 6 0 4.463132 -0.049606 -0.059812 13 6 0 3.870775 -1.243020 -0.519705 14 6 0 2.492857 -1.351511 -0.540850 15 1 0 2.041369 -2.276438 -0.901491 16 1 0 4.501142 -2.061727 -0.857758 17 7 0 5.886397 0.078089 -0.038912 18 8 0 6.585974 -0.877155 -0.428305 19 8 0 6.394329 1.140744 0.368974 20 1 0 4.123223 1.937460 0.720609 21 1 0 1.675521 1.737573 0.676740 22 1 0 -0.105537 -1.294966 -0.758326 23 1 0 -0.403394 1.486607 0.511721 24 6 0 -2.963253 1.401992 0.621615 25 6 0 -4.346354 1.262052 0.716285 26 1 0 -4.944572 1.976577 1.281340 27 1 0 -2.481901 2.241136 1.126529 28 1 0 -2.265521 -1.309001 -1.302357 29 1 0 -4.690502 -1.584039 -1.146893 30 1 0 -8.099598 -0.805436 -0.157538 31 1 0 -6.910151 -0.929675 -1.491962 32 1 0 -6.708300 -1.924953 -0.007940 33 8 0 -0.387197 1.350507 -1.535584 34 1 0 -1.063278 2.031739 -1.644009 35 1 0 -0.007629 -1.062827 1.118998 36 8 0 -0.207032 -1.656256 2.329223 37 1 0 -0.191616 -0.932889 2.971025 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0491581 0.0957559 0.0939035 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1545.0366554539 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.20D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.42D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 -0.031569 -0.001287 -0.000577 Ang= -3.62 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 26107500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 2274. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2015 1897. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 981. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 2239 274. Error on total polarization charges = 0.02678 SCF Done: E(RB3LYP) = -1012.24620640 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0063 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 0.000028670 0.000002485 0.000003419 2 8 -0.000115698 -0.000020764 -0.000063860 3 6 0.000164126 0.000216141 0.000229222 4 6 0.000053264 -0.000072828 -0.000049655 5 6 0.000627798 -0.000030912 0.000142369 6 6 -0.000684839 0.002187232 -0.000431672 7 6 0.005839337 0.000945507 0.002680716 8 6 -0.000768267 -0.001767212 -0.000416665 9 6 0.002581688 0.000039353 -0.001110712 10 6 -0.000409960 -0.000508630 -0.000413992 11 6 0.000453017 -0.000101323 0.000010838 12 6 -0.001351196 -0.000306465 -0.000161313 13 6 0.000817995 0.000287108 0.000301388 14 6 -0.001004490 0.000195198 0.000702978 15 1 0.000001065 0.000032232 -0.000019989 16 1 0.000008570 0.000036176 -0.000037364 17 7 0.001775371 0.000170650 0.000038065 18 8 -0.000596163 0.000400647 0.000356888 19 8 -0.000522178 -0.000529908 -0.000390871 20 1 -0.000010565 -0.000009003 -0.000002540 21 1 0.000113487 0.000004578 0.000065930 22 1 0.000097386 -0.000682176 -0.000377615 23 1 -0.001807591 -0.002641570 0.002680024 24 6 0.000475546 -0.001249586 0.000226974 25 6 -0.000340433 -0.000451105 0.000046143 26 1 -0.000018357 0.000036365 -0.000030014 27 1 -0.000018627 0.000208734 -0.000152319 28 1 0.000184402 -0.000223489 -0.000405234 29 1 0.000026763 0.000022893 -0.000038971 30 1 0.000004815 -0.000009602 0.000002547 31 1 0.000004290 0.000010133 0.000008285 32 1 0.000000974 0.000004172 0.000002718 33 8 -0.004845024 -0.005480692 0.001260638 34 1 0.000904979 0.003457518 -0.002964415 35 1 -0.001785300 0.004486954 0.001982735 36 8 0.000161440 0.000915927 -0.003041930 37 1 -0.000046295 0.000425263 -0.000632747 ------------------------------------------------------------------- Cartesian Forces: Max 0.005839337 RMS 0.001358373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004894887 RMS 0.001016618 Search for a saddle point. Step number 22 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06083 -0.00435 0.00052 0.00175 0.00420 Eigenvalues --- 0.00438 0.00440 0.00742 0.01350 0.01439 Eigenvalues --- 0.01579 0.01703 0.01754 0.01797 0.01836 Eigenvalues --- 0.01994 0.02046 0.02061 0.02099 0.02184 Eigenvalues --- 0.02278 0.02344 0.02387 0.02443 0.02648 Eigenvalues --- 0.02750 0.02791 0.02809 0.02854 0.03220 Eigenvalues --- 0.03692 0.04164 0.05149 0.05696 0.06684 Eigenvalues --- 0.07192 0.07622 0.08309 0.08406 0.08717 Eigenvalues --- 0.10781 0.10795 0.11046 0.11316 0.11346 Eigenvalues --- 0.11584 0.11731 0.12103 0.12431 0.12550 Eigenvalues --- 0.12696 0.13910 0.14550 0.16497 0.17309 Eigenvalues --- 0.17645 0.18050 0.18084 0.18406 0.18832 Eigenvalues --- 0.19389 0.19747 0.20772 0.21476 0.21851 Eigenvalues --- 0.22084 0.23807 0.25514 0.27951 0.29258 Eigenvalues --- 0.32073 0.32657 0.32981 0.33154 0.34012 Eigenvalues --- 0.34211 0.34321 0.34550 0.35477 0.35675 Eigenvalues --- 0.35735 0.35851 0.36105 0.36478 0.36498 Eigenvalues --- 0.36711 0.36783 0.37426 0.39398 0.40342 Eigenvalues --- 0.41118 0.41956 0.44198 0.44856 0.45115 Eigenvalues --- 0.45904 0.46416 0.49063 0.49873 0.50352 Eigenvalues --- 0.51785 0.52322 0.52332 0.52574 0.68021 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D46 D35 1 -0.82587 0.52132 -0.05339 0.05300 0.05277 D39 D33 D32 D38 R16 1 -0.05248 -0.05021 0.05020 0.04793 0.04774 RFO step: Lambda0=3.662354217D-06 Lambda=-5.77980178D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10995794 RMS(Int)= 0.01511861 Iteration 2 RMS(Cart)= 0.02379943 RMS(Int)= 0.00114961 Iteration 3 RMS(Cart)= 0.00071644 RMS(Int)= 0.00090334 Iteration 4 RMS(Cart)= 0.00000082 RMS(Int)= 0.00090334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70347 -0.00003 0.00000 -0.00116 -0.00116 2.70230 R2 2.06685 -0.00000 0.00000 0.00017 0.00017 2.06701 R3 2.07794 -0.00000 0.00000 0.00034 0.00034 2.07827 R4 2.07794 -0.00000 0.00000 0.00029 0.00029 2.07822 R5 2.58484 0.00007 0.00000 0.00372 0.00372 2.58856 R6 2.65183 0.00008 0.00000 -0.00199 -0.00198 2.64984 R7 2.65311 -0.00016 0.00000 -0.00103 -0.00104 2.65207 R8 2.64542 -0.00012 0.00000 0.00276 0.00276 2.64818 R9 2.05448 -0.00000 0.00000 -0.00002 -0.00002 2.05447 R10 2.64754 -0.00013 0.00000 -0.00366 -0.00366 2.64388 R11 2.05793 0.00049 0.00000 0.00045 0.00045 2.05838 R12 2.86663 -0.00053 0.00000 0.01256 0.01256 2.87919 R13 2.65895 -0.00059 0.00000 -0.00367 -0.00367 2.65527 R14 2.86762 -0.00238 0.00000 -0.00663 -0.00663 2.86099 R15 2.07873 -0.00045 0.00000 0.00699 0.00881 2.08754 R16 2.78877 -0.00246 0.00000 -0.03174 -0.03128 2.75749 R17 2.75929 0.00179 0.00000 0.00430 0.00430 2.76359 R18 2.07478 0.00064 0.00000 0.00188 0.00188 2.07665 R19 2.50243 -0.00485 0.00000 -0.04938 -0.04939 2.45305 R20 2.69166 -0.00051 0.00000 -0.00345 -0.00345 2.68821 R21 2.69397 -0.00076 0.00000 -0.00597 -0.00597 2.68800 R22 2.61598 0.00015 0.00000 0.00129 0.00129 2.61728 R23 2.05634 -0.00003 0.00000 0.00060 0.00060 2.05694 R24 2.66068 -0.00033 0.00000 -0.00179 -0.00180 2.65888 R25 2.05444 -0.00001 0.00000 -0.00014 -0.00014 2.05430 R26 2.66352 -0.00062 0.00000 -0.00367 -0.00367 2.65985 R27 2.70067 0.00066 0.00000 0.00817 0.00817 2.70884 R28 2.61225 0.00042 0.00000 0.00319 0.00319 2.61545 R29 2.05444 0.00000 0.00000 -0.00015 -0.00015 2.05429 R30 2.06092 -0.00001 0.00000 -0.00024 -0.00024 2.06068 R31 2.35536 -0.00078 0.00000 -0.00375 -0.00375 2.35161 R32 2.35542 -0.00081 0.00000 -0.00373 -0.00373 2.35170 R33 3.87751 0.00169 0.00000 0.08845 0.08717 3.96468 R34 2.63311 0.00035 0.00000 0.00189 0.00188 2.63499 R35 2.06214 0.00002 0.00000 0.00025 0.00025 2.06239 R36 2.05945 0.00001 0.00000 0.00015 0.00015 2.05961 R37 1.82524 0.00152 0.00000 0.00438 0.00438 1.82962 R38 2.57486 -0.00360 0.00000 -0.01744 -0.01743 2.55743 R39 1.82768 -0.00031 0.00000 -0.00120 -0.00120 1.82648 A1 1.84526 0.00001 0.00000 0.00057 0.00057 1.84583 A2 1.93903 -0.00002 0.00000 0.00031 0.00031 1.93934 A3 1.93875 0.00000 0.00000 0.00085 0.00085 1.93959 A4 1.91230 0.00001 0.00000 -0.00031 -0.00031 1.91199 A5 1.91252 -0.00000 0.00000 -0.00046 -0.00046 1.91206 A6 1.91473 0.00001 0.00000 -0.00092 -0.00092 1.91381 A7 2.06206 -0.00009 0.00000 -0.00193 -0.00192 2.06014 A8 2.17281 -0.00012 0.00000 0.00045 0.00046 2.17327 A9 2.02527 0.00010 0.00000 0.00099 0.00099 2.02625 A10 2.08511 0.00002 0.00000 -0.00144 -0.00144 2.08366 A11 2.08800 -0.00005 0.00000 0.00065 0.00065 2.08866 A12 2.11432 0.00006 0.00000 0.00036 0.00036 2.11469 A13 2.08086 -0.00001 0.00000 -0.00102 -0.00102 2.07984 A14 2.12574 -0.00009 0.00000 -0.00039 -0.00039 2.12535 A15 2.06313 -0.00003 0.00000 -0.00153 -0.00153 2.06160 A16 2.09432 0.00013 0.00000 0.00191 0.00191 2.09623 A17 2.14572 -0.00205 0.00000 -0.00424 -0.00425 2.14147 A18 2.05125 0.00032 0.00000 0.00078 0.00076 2.05202 A19 2.08421 0.00176 0.00000 0.00425 0.00420 2.08840 A20 2.01508 -0.00073 0.00000 -0.01376 -0.01436 2.00073 A21 1.87740 -0.00046 0.00000 -0.01176 -0.01349 1.86390 A22 1.92187 -0.00052 0.00000 -0.02035 -0.02157 1.90030 A23 1.91273 0.00014 0.00000 -0.00110 0.00073 1.91346 A24 1.90047 -0.00088 0.00000 -0.01979 -0.01978 1.88069 A25 2.04356 0.00272 0.00000 0.03498 0.03526 2.07881 A26 1.93585 0.00056 0.00000 0.01785 0.01661 1.95246 A27 1.93390 -0.00489 0.00000 -0.11641 -0.11616 1.81774 A28 1.92882 -0.00156 0.00000 -0.01261 -0.01288 1.91593 A29 1.81213 0.00186 0.00000 0.03472 0.03531 1.84745 A30 1.78876 0.00102 0.00000 0.03956 0.03952 1.82828 A31 2.15418 0.00039 0.00000 -0.00304 -0.00307 2.15111 A32 2.09320 -0.00048 0.00000 -0.00207 -0.00209 2.09111 A33 2.03324 0.00007 0.00000 0.00438 0.00437 2.03760 A34 2.12823 -0.00000 0.00000 -0.00118 -0.00117 2.12706 A35 2.09015 0.00012 0.00000 -0.00047 -0.00047 2.08968 A36 2.06479 -0.00012 0.00000 0.00165 0.00165 2.06644 A37 2.08957 -0.00010 0.00000 -0.00299 -0.00299 2.08658 A38 2.10748 0.00004 0.00000 0.00133 0.00133 2.10881 A39 2.08612 0.00006 0.00000 0.00165 0.00165 2.08777 A40 2.09700 0.00013 0.00000 0.00379 0.00379 2.10079 A41 2.09296 -0.00006 0.00000 -0.00175 -0.00174 2.09122 A42 2.09320 -0.00007 0.00000 -0.00204 -0.00204 2.09117 A43 2.08331 -0.00015 0.00000 -0.00160 -0.00160 2.08171 A44 2.08910 0.00006 0.00000 0.00101 0.00101 2.09010 A45 2.11077 0.00009 0.00000 0.00060 0.00060 2.11137 A46 2.13502 0.00005 0.00000 -0.00241 -0.00241 2.13261 A47 2.07183 -0.00003 0.00000 0.00195 0.00194 2.07377 A48 2.07633 -0.00002 0.00000 0.00047 0.00046 2.07680 A49 2.07821 -0.00013 0.00000 -0.00154 -0.00154 2.07668 A50 2.07922 -0.00019 0.00000 -0.00180 -0.00180 2.07742 A51 2.12575 0.00032 0.00000 0.00334 0.00334 2.12909 A52 2.12304 -0.00017 0.00000 -0.00010 -0.00010 2.12294 A53 2.08449 0.00008 0.00000 0.00127 0.00126 2.08575 A54 2.07561 0.00009 0.00000 -0.00110 -0.00112 2.07449 A55 2.09319 -0.00002 0.00000 0.00055 0.00055 2.09373 A56 2.07907 -0.00000 0.00000 0.00031 0.00030 2.07937 A57 2.11093 0.00002 0.00000 -0.00084 -0.00085 2.11008 A58 1.83019 0.00384 0.00000 0.11995 0.11345 1.94364 A59 1.63053 0.00343 0.00000 -0.00725 0.00081 1.63134 A60 1.83519 -0.00124 0.00000 -0.01144 -0.01144 1.82376 A61 3.14619 -0.00100 0.00000 -0.00373 -0.00410 3.14209 A62 3.13000 -0.00224 0.00000 -0.15098 -0.15106 2.97893 D1 -3.13961 -0.00001 0.00000 -0.00386 -0.00386 3.13972 D2 -1.06637 -0.00001 0.00000 -0.00372 -0.00372 -1.07010 D3 1.07023 -0.00001 0.00000 -0.00409 -0.00409 1.06613 D4 -0.00090 -0.00002 0.00000 0.00130 0.00130 0.00040 D5 3.14129 -0.00002 0.00000 0.00165 0.00165 -3.14025 D6 -3.14139 0.00001 0.00000 -0.00178 -0.00178 3.14001 D7 0.00023 -0.00003 0.00000 -0.00049 -0.00049 -0.00026 D8 -0.00042 0.00000 0.00000 -0.00213 -0.00214 -0.00256 D9 3.14120 -0.00003 0.00000 -0.00085 -0.00085 3.14036 D10 3.14008 0.00007 0.00000 0.00106 0.00106 3.14114 D11 0.00215 -0.00002 0.00000 -0.00259 -0.00259 -0.00044 D12 -0.00094 0.00008 0.00000 0.00139 0.00139 0.00045 D13 -3.13887 -0.00002 0.00000 -0.00227 -0.00226 -3.14114 D14 0.00561 -0.00012 0.00000 -0.00222 -0.00222 0.00339 D15 -3.13648 -0.00010 0.00000 -0.00004 -0.00003 -3.13651 D16 -3.13602 -0.00008 0.00000 -0.00348 -0.00348 -3.13950 D17 0.00508 -0.00006 0.00000 -0.00130 -0.00129 0.00379 D18 -3.08213 -0.00037 0.00000 -0.00654 -0.00651 -3.08864 D19 -0.00906 0.00015 0.00000 0.00707 0.00707 -0.00198 D20 0.05996 -0.00040 0.00000 -0.00876 -0.00874 0.05122 D21 3.13303 0.00012 0.00000 0.00485 0.00485 3.13788 D22 -0.80594 0.00039 0.00000 -0.09791 -0.09771 -0.90365 D23 -2.94745 0.00107 0.00000 -0.07806 -0.07911 -3.02656 D24 1.35464 -0.00177 0.00000 -0.15157 -0.15072 1.20392 D25 2.40541 -0.00008 0.00000 -0.11163 -0.11143 2.29398 D26 0.26390 0.00060 0.00000 -0.09178 -0.09283 0.17107 D27 -1.71719 -0.00225 0.00000 -0.16529 -0.16444 -1.88163 D28 0.00764 -0.00007 0.00000 -0.00783 -0.00784 -0.00020 D29 3.13979 -0.00000 0.00000 0.00089 0.00088 3.14067 D30 3.08322 0.00028 0.00000 0.00494 0.00497 3.08820 D31 -0.06782 0.00034 0.00000 0.01366 0.01369 -0.05412 D32 -3.08328 -0.00025 0.00000 -0.02339 -0.02275 -3.10603 D33 0.96441 -0.00096 0.00000 -0.05330 -0.05346 0.91094 D34 -1.01013 0.00029 0.00000 -0.04441 -0.04402 -1.05414 D35 -0.96066 -0.00127 0.00000 -0.04950 -0.04976 -1.01042 D36 3.08703 -0.00198 0.00000 -0.07941 -0.08047 3.00655 D37 1.11249 -0.00073 0.00000 -0.07052 -0.07103 1.04147 D38 1.02814 0.00171 0.00000 0.02999 0.03067 1.05881 D39 -1.20736 0.00099 0.00000 0.00008 -0.00005 -1.20740 D40 3.10129 0.00225 0.00000 0.00897 0.00940 3.11069 D41 0.76650 0.00125 0.00000 0.27187 0.27400 1.04049 D42 2.99222 -0.00070 0.00000 0.22540 0.22806 -3.06290 D43 0.55839 -0.00159 0.00000 -0.05582 -0.05559 0.50281 D44 -2.66293 -0.00180 0.00000 -0.06706 -0.06679 -2.72972 D45 2.79728 0.00014 0.00000 -0.01149 -0.01188 2.78539 D46 -0.42405 -0.00007 0.00000 -0.02273 -0.02309 -0.44714 D47 -1.57895 0.00159 0.00000 0.04530 0.04541 -1.53354 D48 1.48291 0.00138 0.00000 0.03407 0.03421 1.51712 D49 -0.81385 -0.00118 0.00000 -0.31542 -0.31376 -1.12762 D50 1.39658 0.00118 0.00000 -0.28080 -0.28072 1.11586 D51 -2.88023 0.00025 0.00000 -0.29233 -0.29407 3.10889 D52 3.06046 -0.00020 0.00000 -0.01349 -0.01350 3.04696 D53 -0.08663 -0.00013 0.00000 -0.01248 -0.01249 -0.09912 D54 -0.00393 0.00003 0.00000 -0.00236 -0.00235 -0.00629 D55 3.13216 0.00010 0.00000 -0.00134 -0.00134 3.13082 D56 -3.06372 0.00013 0.00000 0.01180 0.01181 -3.05191 D57 0.08044 0.00015 0.00000 0.01139 0.01141 0.09185 D58 0.00353 -0.00005 0.00000 0.00101 0.00100 0.00454 D59 -3.13549 -0.00003 0.00000 0.00061 0.00060 -3.13489 D60 0.00223 0.00000 0.00000 0.00167 0.00167 0.00390 D61 3.13854 0.00002 0.00000 0.00102 0.00102 3.13955 D62 -3.13394 -0.00007 0.00000 0.00068 0.00068 -3.13326 D63 0.00236 -0.00006 0.00000 0.00003 0.00002 0.00239 D64 0.00008 -0.00002 0.00000 0.00042 0.00041 0.00049 D65 3.13587 -0.00001 0.00000 0.00164 0.00164 3.13751 D66 -3.13629 -0.00003 0.00000 0.00106 0.00106 -3.13523 D67 -0.00050 -0.00002 0.00000 0.00229 0.00229 0.00179 D68 -0.00048 -0.00000 0.00000 -0.00172 -0.00172 -0.00219 D69 3.13483 -0.00001 0.00000 -0.00056 -0.00055 3.13428 D70 -3.13627 -0.00001 0.00000 -0.00294 -0.00295 -3.13921 D71 -0.00096 -0.00002 0.00000 -0.00178 -0.00178 -0.00274 D72 -3.13849 -0.00003 0.00000 0.00346 0.00346 -3.13503 D73 0.00406 -0.00000 0.00000 0.00405 0.00405 0.00811 D74 -0.00269 -0.00002 0.00000 0.00470 0.00470 0.00201 D75 3.13986 0.00001 0.00000 0.00529 0.00529 -3.13803 D76 -0.00142 0.00004 0.00000 0.00098 0.00098 -0.00044 D77 3.13760 0.00002 0.00000 0.00138 0.00139 3.13899 D78 -3.13665 0.00004 0.00000 -0.00020 -0.00020 -3.13684 D79 0.00237 0.00003 0.00000 0.00021 0.00021 0.00258 D80 -1.97889 -0.00229 0.00000 -0.27233 -0.27036 -2.24925 D81 -0.00279 -0.00004 0.00000 0.00374 0.00374 0.00095 D82 3.13507 0.00005 0.00000 0.00746 0.00746 -3.14065 D83 -3.13498 -0.00011 0.00000 -0.00495 -0.00494 -3.13992 D84 0.00288 -0.00001 0.00000 -0.00123 -0.00122 0.00166 Item Value Threshold Converged? Maximum Force 0.004895 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.454177 0.001800 NO RMS Displacement 0.119562 0.001200 NO Predicted change in Energy=-4.382203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.048336 -0.916778 -0.728431 2 8 0 -6.368376 -0.127200 0.250913 3 6 0 -5.014041 0.032535 0.121962 4 6 0 -4.242550 -0.525435 -0.907475 5 6 0 -2.860817 -0.294337 -0.942138 6 6 0 -2.218815 0.480303 0.030072 7 6 0 -0.730295 0.800878 -0.023878 8 6 0 0.168933 -0.404624 -0.197811 9 6 0 1.618738 -0.213836 -0.216888 10 6 0 2.275341 0.843987 0.471225 11 6 0 3.656288 0.935060 0.525334 12 6 0 4.441742 -0.038396 -0.118990 13 6 0 3.831370 -1.098541 -0.815185 14 6 0 2.450045 -1.174423 -0.856818 15 1 0 1.981985 -1.996295 -1.399550 16 1 0 4.447785 -1.841364 -1.315188 17 7 0 5.871466 0.053116 -0.070880 18 8 0 6.551010 -0.812328 -0.652092 19 8 0 6.395683 0.994330 0.552016 20 1 0 4.140376 1.751974 1.054550 21 1 0 1.685992 1.611526 0.969579 22 1 0 -0.136029 -1.022652 -1.053765 23 1 0 -0.480550 1.317082 0.920300 24 6 0 -3.011327 1.027963 1.052974 25 6 0 -4.388067 0.813302 1.105900 26 1 0 -4.991487 1.244690 1.904439 27 1 0 -2.542920 1.636710 1.828284 28 1 0 -2.286685 -0.735877 -1.755697 29 1 0 -4.697302 -1.135752 -1.683791 30 1 0 -8.101926 -0.911947 -0.434562 31 1 0 -6.944202 -0.479217 -1.732025 32 1 0 -6.672732 -1.950378 -0.734776 33 8 0 -0.482421 1.705875 -1.141377 34 1 0 -0.981320 2.530031 -1.045118 35 1 0 -0.078482 -1.138035 0.844277 36 8 0 -0.310422 -2.073314 1.794522 37 1 0 -0.049135 -1.647494 2.621919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429998 0.000000 3 C 2.400566 1.369805 0.000000 4 C 2.838598 2.453485 1.402238 0.000000 5 C 4.238917 3.708676 2.423949 1.401355 0.000000 6 C 5.084431 4.199606 2.832354 2.446632 1.399081 7 C 6.585164 5.720559 4.354549 3.856915 2.565506 8 C 7.254849 6.558561 5.211198 4.469833 3.121790 9 C 8.710566 8.001271 6.645997 5.910051 4.538599 10 C 9.564017 8.700896 7.342720 6.801400 5.447339 11 C 10.935730 10.084522 8.726503 8.159512 6.792462 12 C 11.539708 10.816809 9.459118 8.733605 7.353261 13 C 10.881570 10.301208 8.966542 8.094761 6.741530 14 C 9.502742 8.949206 7.624129 6.724179 5.383965 15 H 9.119345 8.714704 7.441474 6.414858 5.153505 16 H 11.548157 11.062566 9.752079 8.798853 7.479847 17 N 12.972831 12.245399 10.887234 10.165035 8.782515 18 O 13.599961 12.969015 11.621676 10.800392 9.430532 19 O 13.639411 12.816774 11.458264 10.844898 9.464458 20 H 11.639954 10.705652 9.361065 8.905593 7.562463 21 H 9.250083 8.271184 6.935568 6.575526 5.287764 22 H 6.920769 6.430099 5.127451 4.139099 2.822653 23 H 7.130516 6.099223 4.779116 4.570370 3.425057 24 C 4.822122 3.639708 2.422503 2.787887 2.398250 25 C 3.665376 2.353119 1.403416 2.422204 2.784568 26 H 3.979268 2.551873 2.155703 3.406041 3.874450 27 H 5.775454 4.498176 3.404607 3.879174 3.391938 28 H 4.874558 4.588809 3.399195 2.142235 1.089248 29 H 2.547159 2.748226 2.173928 1.087176 2.151908 30 H 1.093817 2.022598 3.276706 3.907406 5.301726 31 H 1.099775 2.094644 2.724826 2.825055 4.163188 32 H 1.099748 2.094801 2.723453 2.822422 4.161270 33 O 7.082378 6.320055 4.993163 4.378588 3.114051 34 H 6.984945 6.144993 4.884916 4.471067 3.394137 35 H 7.148512 6.398174 5.123642 4.558879 3.412403 36 O 7.287135 6.547433 5.418125 5.015809 4.142291 37 H 7.794075 6.918509 5.807114 5.594673 4.736992 6 7 8 9 10 6 C 0.000000 7 C 1.523604 0.000000 8 C 2.556632 1.513968 0.000000 9 C 3.907637 2.566097 1.462429 0.000000 10 C 4.530377 3.046446 2.538424 1.422540 0.000000 11 C 5.913452 4.422866 3.805172 2.454071 1.385004 12 C 6.682386 5.240553 4.289199 2.830144 2.412519 13 C 6.309671 5.004273 3.778375 2.456909 2.801695 14 C 5.032191 3.835383 2.496067 1.422430 2.422437 15 H 5.081740 4.131963 2.695320 2.169746 3.413659 16 H 7.186335 5.954951 4.649873 3.443634 3.888688 17 N 8.102180 6.644140 5.722282 4.263599 3.721756 18 O 8.890786 7.484283 6.411201 4.987475 4.720865 19 O 8.645590 7.151828 6.425865 4.986992 4.123876 20 H 6.565517 5.078486 4.689529 3.440875 2.154777 21 H 4.172512 2.735425 2.780131 2.178112 1.088487 22 H 2.787755 2.176944 1.098916 2.105648 3.409493 23 H 2.124681 1.104676 2.153201 2.836180 2.832035 24 C 1.405111 2.532644 3.705513 4.959044 5.321761 25 C 2.444166 3.828296 4.893798 6.235903 6.693636 26 H 3.432965 4.698205 5.811164 7.093829 7.417645 27 H 2.162380 2.723000 3.953006 4.992659 5.068102 28 H 2.161636 2.789833 2.926909 4.229987 5.316694 29 H 3.419336 4.716248 5.140324 6.549358 7.561826 30 H 6.063435 7.579141 8.289785 9.748131 10.563685 31 H 5.133707 6.570316 7.277091 8.700000 9.571058 32 H 5.131333 6.586907 7.034633 8.487182 9.451504 33 O 2.426805 1.459201 2.401830 2.992464 3.308866 34 H 2.624654 2.023837 3.263926 3.869764 3.968360 35 H 2.804099 2.222147 1.298096 2.204715 3.099688 36 O 3.643653 3.426930 2.642669 3.350386 4.116787 37 H 3.994084 3.668616 3.089200 3.591100 4.029410 11 12 13 14 15 11 C 0.000000 12 C 1.407021 0.000000 13 C 2.441962 1.407532 0.000000 14 C 2.795583 2.408693 1.384034 0.000000 15 H 3.886041 3.394644 2.137211 1.090465 0.000000 16 H 3.423816 2.163705 1.087086 2.155430 2.472102 17 N 2.457704 1.433457 2.458107 3.718961 4.592767 18 O 3.580379 2.309151 2.739518 4.122007 4.778751 19 O 2.740167 2.309689 3.581208 4.717665 5.677428 20 H 1.087088 2.161815 3.422986 3.882569 4.973006 21 H 2.130029 3.391369 3.890050 3.417750 4.326287 22 H 4.550588 4.774783 3.975291 2.597999 2.356593 23 H 4.173172 5.210221 5.238301 4.237231 4.735425 24 C 6.689105 7.619637 7.405036 6.190670 6.331997 25 C 8.066196 8.954958 8.654759 7.386683 7.399235 26 H 8.762523 9.732748 9.525225 8.297774 8.369567 27 H 6.373395 7.442000 7.423012 6.327870 6.640211 28 H 6.581342 6.959671 6.200540 4.841169 4.465091 29 H 8.885435 9.336751 8.572871 7.195134 6.740490 30 H 11.941040 12.578008 11.940823 10.563678 10.187850 31 H 10.930060 11.508080 10.832225 9.460506 9.060291 32 H 10.798253 11.294529 10.538892 9.156531 8.680331 33 O 4.527802 5.323076 5.155575 4.120249 4.454887 34 H 5.149530 6.071584 6.031699 5.052989 5.421663 35 H 4.283451 4.750738 4.247625 3.047704 3.164948 36 O 5.137698 5.512303 4.991513 3.931640 3.932323 37 H 4.979499 5.501795 5.212807 4.309444 4.518775 16 17 18 19 20 16 H 0.000000 17 N 2.676607 0.000000 18 O 2.433550 1.244420 0.000000 19 O 3.914323 1.244464 2.176699 0.000000 20 H 4.315349 2.673834 3.911449 2.431661 0.000000 21 H 4.976958 4.585781 5.672150 4.768279 2.459867 22 H 4.663687 6.181693 6.702392 7.022109 5.516446 23 H 6.265913 6.551958 7.513297 6.893648 4.643286 24 C 8.335441 9.006519 9.885961 9.420400 7.188258 25 C 9.538406 10.354743 11.198063 10.799483 8.580098 26 H 10.439808 11.105201 11.999851 11.469934 9.185345 27 H 8.417147 8.770204 9.739077 9.052079 6.728922 28 H 6.838804 8.367589 8.906663 9.148917 7.442715 29 H 9.179672 10.757032 11.300156 11.514791 9.692370 30 H 12.614855 14.011399 14.654889 14.655645 12.616968 31 H 11.480703 12.933836 13.542450 13.613990 11.645217 32 H 11.136187 12.720520 13.272880 13.457734 11.568595 33 O 6.076187 6.652027 7.486648 7.119143 5.118054 34 H 6.975472 7.351525 8.249960 7.702558 5.589790 35 H 5.064094 6.136630 6.804070 6.822552 5.118118 36 O 5.688992 6.798321 7.392920 7.478377 5.915234 37 H 5.980023 6.722853 7.414753 7.266320 5.618276 21 22 23 24 25 21 H 0.000000 22 H 3.788479 0.000000 23 H 2.187014 3.080581 0.000000 24 C 4.734164 4.112264 2.550692 0.000000 25 C 6.127800 5.110255 3.944227 1.394379 0.000000 26 H 6.752574 6.121053 4.617610 2.166332 1.089897 27 H 4.315287 4.601254 2.275954 1.091368 2.145788 28 H 5.359066 2.280410 3.825928 3.394830 3.873564 29 H 7.438706 4.605968 5.529800 3.874797 3.417136 30 H 10.205041 7.990694 8.055408 5.647142 4.375187 31 H 9.281708 6.863423 7.213897 5.049288 4.032152 32 H 9.244471 6.609910 7.194351 5.047023 4.030597 33 O 3.027714 2.751822 2.098017 3.416154 4.593584 34 H 3.466585 3.651869 2.363236 3.283158 4.379493 35 H 3.269427 1.902416 2.488983 3.651942 4.738004 36 O 4.271328 3.040895 3.505423 4.178839 5.043207 37 H 4.045009 3.729428 3.445335 4.288851 5.213460 26 27 28 29 30 26 H 0.000000 27 H 2.480919 0.000000 28 H 4.963385 4.305780 0.000000 29 H 4.316068 4.966143 2.444615 0.000000 30 H 4.449364 6.520635 5.966022 3.633473 0.000000 31 H 4.473122 6.043528 4.664643 2.341350 1.791924 32 H 4.472192 6.040846 4.664193 2.338069 1.791944 33 O 5.460894 3.615153 3.097566 5.112170 8.087610 34 H 5.141345 3.390141 3.588183 5.258744 7.932403 35 H 5.562278 3.839392 3.434786 5.265418 8.127866 36 O 5.738780 4.330065 4.277663 5.676477 8.186887 37 H 5.771166 4.199383 5.000120 6.356609 8.644684 31 32 33 34 35 31 H 0.000000 32 H 1.797919 0.000000 33 O 6.846758 7.200934 0.000000 34 H 6.714415 7.250003 0.968193 0.000000 35 H 7.362708 6.829161 3.491964 4.223699 0.000000 36 O 7.680150 6.847733 4.788670 5.450178 1.353333 37 H 8.237939 7.431768 5.059172 5.636297 1.849438 36 37 36 O 0.000000 37 H 0.966529 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.023400 -1.011793 -0.429188 2 8 0 -6.338686 0.035128 0.263646 3 6 0 -4.982625 0.136723 0.098892 4 6 0 -4.213706 -0.716745 -0.705237 5 6 0 -2.829830 -0.518482 -0.802055 6 6 0 -2.183191 0.512334 -0.111617 7 6 0 -0.691665 0.788963 -0.253729 8 6 0 0.196909 -0.418761 -0.044109 9 6 0 1.648444 -0.254606 -0.113353 10 6 0 2.312991 0.958246 0.219792 11 6 0 3.694574 1.050556 0.250476 12 6 0 4.472684 -0.080026 -0.059427 13 6 0 3.854366 -1.297939 -0.399309 14 6 0 2.472512 -1.371955 -0.422791 15 1 0 1.998299 -2.317103 -0.689120 16 1 0 4.465196 -2.163357 -0.643630 17 7 0 5.903062 0.010470 -0.034333 18 8 0 6.576098 -0.997092 -0.317922 19 8 0 6.434323 1.093370 0.271898 20 1 0 4.184803 1.986703 0.505551 21 1 0 1.729455 1.846461 0.455089 22 1 0 -0.111561 -1.267499 -0.670294 23 1 0 -0.439564 1.568363 0.487413 24 6 0 -2.973210 1.354150 0.689353 25 6 0 -4.351987 1.177101 0.798524 26 1 0 -4.953426 1.837817 1.422705 27 1 0 -2.501186 2.167972 1.242499 28 1 0 -2.257734 -1.193242 -1.437561 29 1 0 -4.672087 -1.532479 -1.258787 30 1 0 -8.077635 -0.908499 -0.156508 31 1 0 -6.912746 -0.904697 -1.518128 32 1 0 -6.657271 -2.000269 -0.115642 33 8 0 -0.432708 1.304705 -1.593960 34 1 0 -0.924272 2.122495 -1.758223 35 1 0 -0.059828 -0.794407 1.171634 36 8 0 -0.302711 -1.390493 2.362095 37 1 0 -0.039604 -0.733083 3.019944 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0654103 0.0955089 0.0939700 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1546.5133116582 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.22D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.29D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999797 0.020152 0.000293 0.000639 Ang= 2.31 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25526667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 70. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2768 656. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 70. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-13 for 1411 1221. Error on total polarization charges = 0.02665 SCF Done: E(RB3LYP) = -1012.24620305 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0062 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 -0.000081548 -0.000029550 -0.000095455 2 8 0.000467016 0.000028756 -0.000113245 3 6 -0.000296970 0.000254970 0.000799426 4 6 0.001089734 -0.000166525 -0.000710762 5 6 -0.000855513 -0.000718965 -0.000648112 6 6 0.001444888 0.000997674 0.003026016 7 6 -0.002589842 0.002670206 -0.002947847 8 6 -0.000673268 0.001242371 0.001139294 9 6 -0.002948226 0.001736568 0.002233013 10 6 0.000774628 0.000647682 0.000284892 11 6 -0.000538332 0.000123900 0.000084474 12 6 0.001557244 0.000259211 0.000180449 13 6 -0.000922867 -0.000300050 -0.000320678 14 6 0.001091663 -0.000275136 -0.000697590 15 1 -0.000025683 -0.000072052 0.000021531 16 1 -0.000005325 -0.000039111 0.000012666 17 7 -0.002089658 -0.000131979 -0.000028051 18 8 0.000771702 -0.000578906 -0.000395218 19 8 0.000604918 0.000699700 0.000404379 20 1 0.000046732 -0.000001741 -0.000023663 21 1 0.000034085 -0.000085954 0.000019127 22 1 -0.002072177 -0.000660709 0.001988251 23 1 0.000579601 0.000524325 -0.002916510 24 6 -0.000458243 -0.000370531 0.000046718 25 6 -0.000171792 -0.000113111 0.000279671 26 1 -0.000040547 -0.000038482 0.000019328 27 1 -0.000010836 0.000105317 -0.000166496 28 1 0.000404024 0.000044716 -0.000409592 29 1 0.000012915 -0.000047858 -0.000089179 30 1 0.000009683 0.000002186 -0.000002243 31 1 -0.000003800 -0.000004042 0.000037413 32 1 -0.000029814 0.000044273 0.000047679 33 8 0.004773840 0.003686884 -0.003887356 34 1 -0.001790088 -0.003007274 0.003738972 35 1 0.003017341 -0.007133840 -0.004742463 36 8 -0.000994459 0.000905469 0.002651179 37 1 -0.000081025 -0.000198393 0.001179979 ------------------------------------------------------------------- Cartesian Forces: Max 0.007133840 RMS 0.001535116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006444179 RMS 0.001126490 Search for a saddle point. Step number 23 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06084 -0.00140 0.00021 0.00198 0.00421 Eigenvalues --- 0.00438 0.00440 0.00741 0.01351 0.01441 Eigenvalues --- 0.01583 0.01703 0.01755 0.01797 0.01836 Eigenvalues --- 0.01994 0.02048 0.02095 0.02117 0.02221 Eigenvalues --- 0.02281 0.02346 0.02388 0.02444 0.02691 Eigenvalues --- 0.02756 0.02791 0.02813 0.02854 0.03220 Eigenvalues --- 0.04088 0.04447 0.05166 0.05787 0.06768 Eigenvalues --- 0.07561 0.07651 0.08309 0.08406 0.08906 Eigenvalues --- 0.10782 0.10796 0.11058 0.11331 0.11346 Eigenvalues --- 0.11623 0.11734 0.12127 0.12438 0.12550 Eigenvalues --- 0.12705 0.14212 0.14671 0.16504 0.17309 Eigenvalues --- 0.17667 0.18053 0.18084 0.18407 0.18835 Eigenvalues --- 0.19396 0.19748 0.20801 0.21497 0.21851 Eigenvalues --- 0.22091 0.23870 0.25534 0.27954 0.29255 Eigenvalues --- 0.32082 0.32669 0.32974 0.33154 0.33578 Eigenvalues --- 0.34016 0.34258 0.34549 0.35480 0.35673 Eigenvalues --- 0.35735 0.35851 0.36105 0.36477 0.36502 Eigenvalues --- 0.36712 0.36783 0.37425 0.39407 0.40351 Eigenvalues --- 0.41118 0.41955 0.44198 0.44859 0.45130 Eigenvalues --- 0.45904 0.46416 0.49064 0.49873 0.50356 Eigenvalues --- 0.51792 0.52324 0.52334 0.52574 0.68026 Eigenvectors required to have negative eigenvalues: R38 R19 D35 D46 D39 1 0.82566 -0.52144 -0.05373 -0.05349 0.05339 D43 D33 D32 D38 D36 1 0.05293 0.05096 -0.05092 -0.04848 0.04815 RFO step: Lambda0=1.985575758D-06 Lambda=-3.45340098D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13116685 RMS(Int)= 0.01303965 Iteration 2 RMS(Cart)= 0.01645843 RMS(Int)= 0.00057519 Iteration 3 RMS(Cart)= 0.00056013 RMS(Int)= 0.00019571 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00019571 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70230 0.00004 0.00000 0.00030 0.00030 2.70260 R2 2.06701 -0.00001 0.00000 -0.00009 -0.00009 2.06692 R3 2.07827 -0.00003 0.00000 -0.00021 -0.00021 2.07807 R4 2.07822 -0.00006 0.00000 -0.00023 -0.00023 2.07799 R5 2.58856 -0.00038 0.00000 -0.00209 -0.00209 2.58647 R6 2.64984 0.00086 0.00000 0.00266 0.00265 2.65250 R7 2.65207 0.00002 0.00000 0.00005 0.00004 2.65211 R8 2.64818 -0.00092 0.00000 -0.00286 -0.00286 2.64532 R9 2.05447 0.00008 0.00000 0.00028 0.00028 2.05475 R10 2.64388 0.00078 0.00000 0.00488 0.00489 2.64877 R11 2.05838 0.00050 0.00000 0.00139 0.00139 2.05977 R12 2.87919 -0.00138 0.00000 -0.00482 -0.00482 2.87438 R13 2.65527 0.00008 0.00000 -0.00043 -0.00043 2.65485 R14 2.86099 0.00121 0.00000 0.00812 0.00812 2.86911 R15 2.08754 -0.00138 0.00000 -0.00670 -0.00658 2.08096 R16 2.75749 0.00262 0.00000 -0.00241 -0.00237 2.75512 R17 2.76359 -0.00140 0.00000 -0.00303 -0.00303 2.76056 R18 2.07665 -0.00060 0.00000 -0.00107 -0.00107 2.07558 R19 2.45305 0.00251 0.00000 0.01000 0.01000 2.46305 R20 2.68821 0.00083 0.00000 0.00212 0.00213 2.69034 R21 2.68800 0.00089 0.00000 0.00495 0.00495 2.69296 R22 2.61728 -0.00014 0.00000 -0.00045 -0.00045 2.61682 R23 2.05694 -0.00007 0.00000 -0.00102 -0.00102 2.05592 R24 2.65888 0.00035 0.00000 0.00093 0.00093 2.65982 R25 2.05430 0.00001 0.00000 0.00006 0.00006 2.05436 R26 2.65985 0.00064 0.00000 0.00280 0.00280 2.66265 R27 2.70884 -0.00071 0.00000 -0.00564 -0.00564 2.70320 R28 2.61545 -0.00043 0.00000 -0.00240 -0.00240 2.61304 R29 2.05429 0.00002 0.00000 0.00014 0.00014 2.05444 R30 2.06068 0.00006 0.00000 0.00026 0.00026 2.06094 R31 2.35161 0.00101 0.00000 0.00274 0.00274 2.35435 R32 2.35170 0.00098 0.00000 0.00276 0.00276 2.35446 R33 3.96468 -0.00149 0.00000 -0.04760 -0.04769 3.91699 R34 2.63499 -0.00001 0.00000 -0.00006 -0.00006 2.63493 R35 2.06239 -0.00006 0.00000 -0.00028 -0.00028 2.06211 R36 2.05961 0.00002 0.00000 -0.00003 -0.00003 2.05958 R37 1.82962 -0.00126 0.00000 -0.00213 -0.00213 1.82749 R38 2.55743 0.00241 0.00000 0.00246 0.00246 2.55988 R39 1.82648 0.00089 0.00000 0.00107 0.00107 1.82754 A1 1.84583 -0.00000 0.00000 -0.00020 -0.00020 1.84562 A2 1.93934 -0.00001 0.00000 -0.00044 -0.00044 1.93890 A3 1.93959 -0.00002 0.00000 -0.00024 -0.00024 1.93936 A4 1.91199 -0.00000 0.00000 0.00028 0.00028 1.91227 A5 1.91206 -0.00000 0.00000 -0.00007 -0.00007 1.91199 A6 1.91381 0.00004 0.00000 0.00064 0.00064 1.91445 A7 2.06014 0.00025 0.00000 0.00167 0.00167 2.06181 A8 2.17327 -0.00013 0.00000 -0.00060 -0.00060 2.17267 A9 2.02625 -0.00022 0.00000 -0.00097 -0.00097 2.02529 A10 2.08366 0.00035 0.00000 0.00157 0.00156 2.08522 A11 2.08866 -0.00020 0.00000 -0.00136 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A49 2.07668 0.00025 0.00000 0.00116 0.00116 2.07783 A50 2.07742 0.00012 0.00000 0.00136 0.00135 2.07877 A51 2.12909 -0.00037 0.00000 -0.00251 -0.00251 2.12658 A52 2.12294 -0.00017 0.00000 -0.00070 -0.00069 2.12225 A53 2.08575 0.00004 0.00000 0.00027 0.00026 2.08601 A54 2.07449 0.00013 0.00000 0.00043 0.00042 2.07492 A55 2.09373 -0.00019 0.00000 -0.00012 -0.00013 2.09360 A56 2.07937 0.00005 0.00000 -0.00060 -0.00061 2.07876 A57 2.11008 0.00014 0.00000 0.00073 0.00072 2.11080 A58 1.94364 -0.00443 0.00000 -0.07023 -0.07114 1.87250 A59 1.63134 -0.00395 0.00000 -0.12441 -0.12411 1.50723 A60 1.82376 0.00144 0.00000 0.00644 0.00644 1.83020 A61 3.14209 -0.00148 0.00000 -0.04946 -0.04941 3.09269 A62 2.97893 0.00644 0.00000 0.14900 0.14909 3.12803 D1 3.13972 0.00002 0.00000 0.00198 0.00198 -3.14148 D2 -1.07010 0.00001 0.00000 0.00197 0.00197 -1.06813 D3 1.06613 0.00003 0.00000 0.00231 0.00231 1.06845 D4 0.00040 -0.00002 0.00000 -0.00197 -0.00197 -0.00157 D5 -3.14025 -0.00012 0.00000 -0.00836 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3.05029 D24 1.20392 0.00091 0.00000 -0.19028 -0.19059 1.01333 D25 2.29398 -0.00137 0.00000 -0.23774 -0.23770 2.05628 D26 0.17107 -0.00038 0.00000 -0.22927 -0.22900 -0.05793 D27 -1.88163 0.00076 0.00000 -0.21295 -0.21326 -2.09489 D28 -0.00020 0.00011 0.00000 0.01017 0.01015 0.00995 D29 3.14067 0.00007 0.00000 0.01456 0.01451 -3.12801 D30 3.08820 0.00017 0.00000 0.03113 0.03134 3.11953 D31 -0.05412 0.00013 0.00000 0.03553 0.03570 -0.01843 D32 -3.10603 0.00075 0.00000 -0.03462 -0.03462 -3.14065 D33 0.91094 0.00050 0.00000 -0.04316 -0.04343 0.86752 D34 -1.05414 0.00067 0.00000 0.01083 0.01075 -1.04339 D35 -1.01042 0.00020 0.00000 -0.04538 -0.04508 -1.05550 D36 3.00655 -0.00005 0.00000 -0.05391 -0.05389 2.95266 D37 1.04147 0.00011 0.00000 0.00008 0.00029 1.04175 D38 1.05881 -0.00068 0.00000 -0.06745 -0.06739 0.99142 D39 -1.20740 -0.00093 0.00000 -0.07598 -0.07619 -1.28359 D40 3.11069 -0.00076 0.00000 -0.02199 -0.02201 3.08868 D41 1.04049 0.00025 0.00000 0.14438 0.14335 1.18384 D42 -3.06290 -0.00103 0.00000 0.13797 0.13763 -2.92528 D43 0.50281 0.00141 0.00000 0.03562 0.03563 0.53843 D44 -2.72972 0.00159 0.00000 0.04340 0.04341 -2.68631 D45 2.78539 0.00034 0.00000 0.03040 0.03028 2.81567 D46 -0.44714 0.00052 0.00000 0.03817 0.03807 -0.40907 D47 -1.53354 -0.00152 0.00000 -0.06900 -0.06890 -1.60244 D48 1.51712 -0.00135 0.00000 -0.06122 -0.06111 1.45601 D49 -1.12762 0.00162 0.00000 -0.27368 -0.27403 -1.40165 D50 1.11586 -0.00233 0.00000 -0.28874 -0.28838 0.82748 D51 3.10889 0.00094 0.00000 -0.26507 -0.26508 2.84381 D52 3.04696 0.00014 0.00000 0.00529 0.00530 3.05225 D53 -0.09912 0.00016 0.00000 0.00902 0.00903 -0.09010 D54 -0.00629 -0.00004 0.00000 -0.00244 -0.00244 -0.00872 D55 3.13082 -0.00003 0.00000 0.00128 0.00129 3.13212 D56 -3.05191 -0.00017 0.00000 -0.00652 -0.00650 -3.05841 D57 0.09185 -0.00016 0.00000 -0.00584 -0.00582 0.08603 D58 0.00454 0.00004 0.00000 0.00116 0.00116 0.00569 D59 -3.13489 0.00004 0.00000 0.00184 0.00184 -3.13306 D60 0.00390 0.00003 0.00000 0.00266 0.00266 0.00657 D61 3.13955 0.00001 0.00000 0.00217 0.00217 -3.14147 D62 -3.13326 0.00001 0.00000 -0.00103 -0.00102 -3.13428 D63 0.00239 -0.00001 0.00000 -0.00152 -0.00152 0.00087 D64 0.00049 -0.00000 0.00000 -0.00151 -0.00151 -0.00102 D65 3.13751 -0.00002 0.00000 -0.00114 -0.00114 3.13637 D66 -3.13523 0.00002 0.00000 -0.00102 -0.00102 -3.13625 D67 0.00179 -0.00000 0.00000 -0.00065 -0.00065 0.00114 D68 -0.00219 -0.00001 0.00000 0.00026 0.00026 -0.00194 D69 3.13428 -0.00001 0.00000 -0.00085 -0.00085 3.13343 D70 -3.13921 0.00001 0.00000 -0.00011 -0.00011 -3.13932 D71 -0.00274 0.00001 0.00000 -0.00121 -0.00121 -0.00395 D72 -3.13503 0.00002 0.00000 -0.00270 -0.00270 -3.13773 D73 0.00811 -0.00003 0.00000 -0.00313 -0.00313 0.00498 D74 0.00201 -0.00000 0.00000 -0.00235 -0.00235 -0.00034 D75 -3.13803 -0.00005 0.00000 -0.00278 -0.00278 -3.14081 D76 -0.00044 -0.00001 0.00000 -0.00012 -0.00012 -0.00056 D77 3.13899 -0.00002 0.00000 -0.00081 -0.00080 3.13818 D78 -3.13684 -0.00001 0.00000 0.00100 0.00100 -3.13584 D79 0.00258 -0.00002 0.00000 0.00031 0.00032 0.00290 D80 -2.24925 0.00233 0.00000 -0.08885 -0.09052 -2.33977 D81 0.00095 -0.00014 0.00000 -0.00689 -0.00686 -0.00591 D82 -3.14065 -0.00005 0.00000 -0.00097 -0.00097 3.14156 D83 -3.13992 -0.00010 0.00000 -0.01126 -0.01119 3.13207 D84 0.00166 -0.00001 0.00000 -0.00534 -0.00530 -0.00364 Item Value Threshold Converged? Maximum Force 0.006444 0.000450 NO RMS Force 0.001126 0.000300 NO Maximum Displacement 0.571430 0.001800 NO RMS Displacement 0.140762 0.001200 NO Predicted change in Energy=-2.809777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.042571 -0.891000 -0.790277 2 8 0 -6.341983 -0.231321 0.267714 3 6 0 -4.996789 -0.025665 0.121098 4 6 0 -4.250084 -0.420083 -1.000097 5 6 0 -2.876175 -0.155443 -1.043629 6 6 0 -2.216438 0.496457 0.007300 7 6 0 -0.729888 0.812770 -0.053733 8 6 0 0.137550 -0.432295 -0.103701 9 6 0 1.583773 -0.234972 -0.162960 10 6 0 2.250240 0.874600 0.429911 11 6 0 3.631155 0.976762 0.444287 12 6 0 4.411665 -0.034130 -0.147320 13 6 0 3.791727 -1.146268 -0.750761 14 6 0 2.411730 -1.233648 -0.752798 15 1 0 1.937816 -2.095339 -1.224296 16 1 0 4.401704 -1.918881 -1.212189 17 7 0 5.838266 0.070808 -0.140242 18 8 0 6.513854 -0.830860 -0.672003 19 8 0 6.370486 1.060265 0.398317 20 1 0 4.120536 1.832577 0.902455 21 1 0 1.669938 1.672803 0.887891 22 1 0 -0.204234 -1.135752 -0.874874 23 1 0 -0.488372 1.403304 0.843801 24 6 0 -2.986013 0.889024 1.115158 25 6 0 -4.355049 0.632967 1.181292 26 1 0 -4.941844 0.942303 2.046060 27 1 0 -2.506545 1.410231 1.945349 28 1 0 -2.317107 -0.460475 -1.928198 29 1 0 -4.719995 -0.926711 -1.839615 30 1 0 -8.085519 -0.947546 -0.465635 31 1 0 -6.978702 -0.316444 -1.725729 32 1 0 -6.651858 -1.906139 -0.951565 33 8 0 -0.426752 1.641464 -1.214329 34 1 0 -0.834145 2.505667 -1.064654 35 1 0 -0.066311 -1.162187 0.956734 36 8 0 -0.341002 -1.935011 2.034842 37 1 0 0.165456 -1.540693 2.758226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430156 0.000000 3 C 2.400964 1.368699 0.000000 4 C 2.839678 2.453369 1.403642 0.000000 5 C 4.238406 3.706373 2.422898 1.399841 0.000000 6 C 5.084557 4.197332 2.831239 2.447572 1.401669 7 C 6.579916 5.717435 4.352009 3.848026 2.554188 8 C 7.227443 6.493280 5.155320 4.478282 3.169014 9 C 8.673968 7.937450 6.590015 5.896520 4.546762 10 C 9.537428 8.664621 7.309260 6.780511 5.432535 11 C 10.906012 10.047593 8.691993 8.133348 6.770608 12 C 11.504223 10.763461 9.412287 8.712180 7.343753 13 C 10.837377 10.225776 8.902466 8.078380 6.747476 14 C 9.460582 8.869814 7.557054 6.715862 5.404540 15 H 9.071171 8.617176 7.360868 6.414581 5.193298 16 H 11.498086 10.975646 9.679546 8.783212 7.490371 17 N 12.933042 12.190824 10.838636 10.136820 8.764062 18 O 13.557074 12.904071 11.565995 10.776768 9.421621 19 O 13.606259 12.778581 11.422392 10.814042 9.437049 20 H 11.614567 10.683018 9.337516 8.874765 7.529504 21 H 9.235645 8.258401 6.922284 6.556777 5.266915 22 H 6.843239 6.308365 5.019247 4.110567 2.851097 23 H 7.133832 6.104804 4.784357 4.568936 3.419603 24 C 4.822327 3.638114 2.422403 2.790330 2.400695 25 C 3.665015 2.351494 1.403438 2.424539 2.785485 26 H 3.977293 2.549567 2.155333 3.407888 3.875333 27 H 5.775365 4.496636 3.404556 3.881446 3.394399 28 H 4.879572 4.590661 3.401378 2.144622 1.089984 29 H 2.548871 2.748681 2.175521 1.087327 2.151307 30 H 1.093769 2.022547 3.276335 3.908252 5.300827 31 H 1.099666 2.094391 2.724574 2.825357 4.161960 32 H 1.099626 2.094679 2.725075 2.824754 4.162834 33 O 7.096637 6.379164 5.044594 4.348993 3.042645 34 H 7.082173 6.293058 5.014105 4.498091 3.354375 35 H 7.196791 6.381640 5.128313 4.678019 3.593094 36 O 7.347264 6.483601 5.383714 5.175595 4.367030 37 H 8.060374 7.089701 5.991538 5.905738 5.062069 6 7 8 9 10 6 C 0.000000 7 C 1.521056 0.000000 8 C 2.533015 1.518266 0.000000 9 C 3.873704 2.542188 1.460825 0.000000 10 C 4.502533 3.019751 2.540900 1.423665 0.000000 11 C 5.883536 4.392450 3.806706 2.455366 1.384764 12 C 6.651104 5.211676 4.292843 2.835058 2.414693 13 C 6.274652 4.976814 3.779081 2.459884 2.802512 14 C 4.999095 3.813958 2.497075 1.425052 2.422723 15 H 5.048966 4.116304 2.694885 2.170886 3.413875 16 H 7.149883 5.927662 4.649914 3.446327 3.889579 17 N 8.067292 6.610495 5.722990 4.265528 3.720899 18 O 8.856705 7.453561 6.413974 4.991983 4.722415 19 O 8.614293 7.119053 6.428783 4.990520 4.124548 20 H 6.537871 5.047862 4.691073 3.441661 2.153839 21 H 4.154895 2.717624 2.786199 2.179751 1.087945 22 H 2.737025 2.178835 1.098351 2.124899 3.430513 23 H 2.123280 1.101194 2.158463 2.826889 2.819722 24 C 1.404885 2.542089 3.603907 4.876463 5.280920 25 C 2.443470 3.833980 4.792644 6.150605 6.652278 26 H 3.432660 4.708129 5.684297 6.989236 7.371743 27 H 2.162216 2.740401 3.818998 4.886959 5.021002 28 H 2.161482 2.766592 3.058582 4.287631 5.310721 29 H 3.421155 4.704904 5.182045 6.559510 7.548487 30 H 6.062584 7.574542 8.247142 9.700237 10.533287 31 H 5.132578 6.566458 7.299688 8.704302 9.551898 32 H 5.134670 6.577863 6.999082 8.440398 9.428060 33 O 2.450794 1.457946 2.419175 2.944249 3.233866 34 H 2.663971 1.974520 3.240254 3.764370 3.795726 35 H 2.876730 2.315563 1.303389 2.199140 3.129289 36 O 3.679705 3.473281 2.657166 3.380122 4.145389 37 H 4.170251 3.774592 3.069194 3.499980 3.949812 11 12 13 14 15 11 C 0.000000 12 C 1.407515 0.000000 13 C 2.441553 1.409012 0.000000 14 C 2.793908 2.409396 1.382762 0.000000 15 H 3.884505 3.395349 2.135874 1.090604 0.000000 16 H 3.423801 2.164794 1.087161 2.154202 2.470229 17 N 2.456373 1.430473 2.458115 3.717255 4.591392 18 O 3.580999 2.308521 2.741470 4.122643 4.779546 19 O 2.740989 2.309199 3.583178 4.717929 5.677964 20 H 1.087120 2.161337 3.422682 3.880929 4.971505 21 H 2.127822 3.391511 3.890286 3.419001 4.328046 22 H 4.573085 4.800982 3.997902 2.620639 2.373032 23 H 4.160776 5.201818 5.230888 4.232403 4.733277 24 C 6.651667 7.561197 7.318594 6.093490 6.214785 25 C 8.027504 8.891879 8.559700 7.281088 7.268469 26 H 8.721420 9.656732 9.405296 8.163541 8.200744 27 H 6.333439 7.370691 7.312519 6.201574 6.487528 28 H 6.563243 6.973498 6.258955 4.933686 4.612225 29 H 8.864600 9.329941 8.583893 7.220588 6.787544 30 H 11.908458 12.534563 11.882330 10.505073 10.117324 31 H 10.906440 11.502676 10.846258 9.485150 9.106053 32 H 10.770323 11.249567 10.473117 9.090675 8.596084 33 O 4.433897 5.230335 5.077589 4.066480 4.422101 34 H 4.955135 5.900051 5.902021 4.961394 5.373873 35 H 4.302204 4.748022 4.219033 3.011360 3.105509 36 O 5.175550 5.564443 5.045904 3.979997 3.980038 37 H 4.868569 5.361178 5.061463 4.179391 4.394244 16 17 18 19 20 16 H 0.000000 17 N 2.677993 0.000000 18 O 2.436548 1.245871 0.000000 19 O 3.917288 1.245925 2.177727 0.000000 20 H 4.315577 2.672385 3.911621 2.431645 0.000000 21 H 4.977256 4.582401 5.671430 4.765505 2.455844 22 H 4.684201 6.205423 6.728062 7.047726 5.538366 23 H 6.259142 6.539896 7.504686 6.881865 4.629228 24 C 8.238886 8.950609 9.818320 9.385481 7.172068 25 C 9.429815 10.293986 11.122524 10.762562 8.564599 26 H 10.300702 11.034047 11.906510 11.432313 9.177535 27 H 8.293187 8.705149 9.656118 9.017620 6.721920 28 H 6.912455 8.365952 8.927546 9.121381 7.396886 29 H 9.196927 10.740568 11.294772 11.487175 9.658551 30 H 12.547175 13.964767 14.601297 14.620322 12.593194 31 H 11.504138 12.920465 13.543413 13.587043 11.606840 32 H 11.056641 12.671612 13.212506 13.423977 11.552482 33 O 5.999171 6.547600 7.387727 7.010054 5.019474 34 H 6.856567 7.162691 8.079584 7.492409 5.373214 35 H 5.023940 6.130878 6.786834 6.832530 5.147936 36 O 5.747759 6.851106 7.452195 7.529539 5.948305 37 H 5.818336 6.571060 7.250689 7.129976 5.519556 21 22 23 24 25 21 H 0.000000 22 H 3.808915 0.000000 23 H 2.175518 3.079185 0.000000 24 C 4.726927 3.974700 2.564434 0.000000 25 C 6.121096 4.958371 3.957083 1.394346 0.000000 26 H 6.752085 5.940969 4.635877 2.166724 1.089881 27 H 4.316269 4.442558 2.299234 1.091221 2.145900 28 H 5.327078 2.455549 3.808139 3.395673 3.875274 29 H 7.418087 4.622394 5.525968 3.877406 3.419307 30 H 10.191526 7.894147 8.059637 5.645960 4.373419 31 H 9.251329 6.876674 7.189186 5.046322 4.029356 32 H 9.243630 6.493938 7.222486 5.051999 4.033790 33 O 2.969245 2.806719 2.072780 3.541537 4.710369 34 H 3.282762 3.700370 2.230911 3.463473 4.576903 35 H 3.325127 1.836983 2.602428 3.571726 4.654705 36 O 4.286688 3.020591 3.547484 3.977069 4.841036 37 H 4.011007 3.674243 3.572063 4.305224 5.257992 26 27 28 29 30 26 H 0.000000 27 H 2.481890 0.000000 28 H 4.965053 4.305786 0.000000 29 H 4.317511 4.968562 2.449305 0.000000 30 H 4.445540 6.518965 5.970838 3.635245 0.000000 31 H 4.467620 6.038080 4.668213 2.342467 1.791974 32 H 4.474765 6.047647 4.672667 2.340941 1.791763 33 O 5.612933 3.789798 2.915682 5.041671 8.119127 34 H 5.384592 3.613449 3.426789 5.242291 8.053938 35 H 5.420916 3.680957 3.725763 5.434317 8.147202 36 O 5.426491 3.986004 4.667433 5.933268 8.197867 37 H 5.723370 4.063042 5.412260 6.736821 8.878271 31 32 33 34 35 31 H 0.000000 32 H 1.798135 0.000000 33 O 6.857331 7.169831 0.000000 34 H 6.793888 7.302232 0.967067 0.000000 35 H 7.462711 6.896702 3.564252 4.257785 0.000000 36 O 7.798764 6.981859 4.832767 5.437802 1.354633 37 H 8.523124 7.769933 5.124259 5.655674 1.855359 36 37 36 O 0.000000 37 H 0.967094 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.011926 -0.941975 -0.579411 2 8 0 -6.307376 -0.049185 0.287698 3 6 0 -4.958780 0.097275 0.105554 4 6 0 -4.212223 -0.571880 -0.876839 5 6 0 -2.834596 -0.343074 -0.973504 6 6 0 -2.170965 0.540928 -0.111639 7 6 0 -0.679910 0.814076 -0.237156 8 6 0 0.170470 -0.414991 0.030021 9 6 0 1.619549 -0.256176 -0.064613 10 6 0 2.298433 0.957527 0.240125 11 6 0 3.680543 1.043212 0.239884 12 6 0 4.449839 -0.092238 -0.076402 13 6 0 3.817495 -1.311615 -0.390368 14 6 0 2.436447 -1.379932 -0.381829 15 1 0 1.952939 -2.325769 -0.628866 16 1 0 4.418945 -2.181888 -0.640973 17 7 0 5.877704 -0.006231 -0.084032 18 8 0 6.543311 -1.019758 -0.370258 19 8 0 6.420955 1.079289 0.196777 20 1 0 4.179499 1.979863 0.475588 21 1 0 1.727025 1.851371 0.481287 22 1 0 -0.177297 -1.283455 -0.545481 23 1 0 -0.434567 1.605703 0.487937 24 6 0 -2.940349 1.205263 0.858108 25 6 0 -4.313095 0.990316 0.974582 26 1 0 -4.899703 1.511526 1.730935 27 1 0 -2.457715 1.910135 1.537065 28 1 0 -2.275557 -0.864687 -1.750331 29 1 0 -4.685056 -1.265058 -1.568368 30 1 0 -8.057103 -0.903542 -0.259317 31 1 0 -6.935635 -0.618103 -1.627529 32 1 0 -6.634509 -1.970096 -0.480913 33 8 0 -0.359783 1.325394 -1.564439 34 1 0 -0.755909 2.204627 -1.636914 35 1 0 -0.048546 -0.856642 1.236585 36 8 0 -0.339062 -1.334636 2.470341 37 1 0 0.169318 -0.779492 3.077493 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0482363 0.0958795 0.0950785 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1547.8751456121 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.39D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999802 -0.019887 0.000110 0.001081 Ang= -2.28 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1728. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2148 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1728. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2585 170. Error on total polarization charges = 0.02653 SCF Done: E(RB3LYP) = -1012.24700616 A.U. after 17 cycles NFock= 17 Conv=0.64D-08 -V/T= 2.0062 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 0.000104560 0.000078334 0.000122787 2 8 -0.000681347 -0.000172346 -0.000014295 3 6 0.000627800 0.000043974 -0.000013579 4 6 -0.000222740 -0.000068006 0.000153674 5 6 0.000849968 0.000233727 0.000534841 6 6 -0.001283479 0.001903125 -0.000526437 7 6 -0.001432289 -0.003113052 0.002753960 8 6 0.002819212 -0.000105460 -0.001426109 9 6 0.000708362 -0.002189543 -0.000908354 10 6 -0.000105866 -0.000164430 0.000218452 11 6 -0.000019229 0.000038172 -0.000066186 12 6 -0.000308994 -0.000186645 -0.000033730 13 6 0.000346749 0.000088556 0.000061101 14 6 -0.000233217 0.000048639 0.000364317 15 1 0.000011083 -0.000012602 -0.000000738 16 1 0.000013122 -0.000002294 -0.000005626 17 7 0.000428982 0.000068268 -0.000073045 18 8 -0.000173213 0.000120621 0.000116530 19 8 -0.000191782 -0.000167588 -0.000090545 20 1 -0.000011466 -0.000002393 0.000024705 21 1 -0.000207687 0.000070591 0.000022878 22 1 0.000183303 0.001332807 -0.002135963 23 1 0.000555306 -0.000981266 0.000428259 24 6 0.000509023 -0.000038748 -0.000487484 25 6 -0.000119119 -0.000331344 -0.000178597 26 1 -0.000007655 0.000008584 0.000019322 27 1 0.000108052 -0.000028684 0.000028475 28 1 0.000249355 0.000021321 -0.000079257 29 1 -0.000020467 0.000002344 0.000008122 30 1 -0.000024749 0.000000015 -0.000009405 31 1 -0.000005976 -0.000024305 -0.000048174 32 1 0.000005032 -0.000036931 -0.000028271 33 8 -0.000284736 0.000964318 0.000181112 34 1 -0.000816820 -0.000124097 -0.001644296 35 1 -0.001875329 0.003851411 0.003239344 36 8 0.000426072 -0.001288184 -0.000212516 37 1 0.000080179 0.000163114 -0.000295270 ------------------------------------------------------------------- Cartesian Forces: Max 0.003851411 RMS 0.000889482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004056648 RMS 0.000634308 Search for a saddle point. Step number 24 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06084 -0.00113 0.00057 0.00275 0.00421 Eigenvalues --- 0.00438 0.00440 0.00741 0.01350 0.01441 Eigenvalues --- 0.01583 0.01704 0.01755 0.01797 0.01836 Eigenvalues --- 0.01995 0.02048 0.02096 0.02138 0.02268 Eigenvalues --- 0.02292 0.02353 0.02388 0.02444 0.02695 Eigenvalues --- 0.02759 0.02792 0.02812 0.02854 0.03220 Eigenvalues --- 0.04084 0.04684 0.05173 0.05879 0.06734 Eigenvalues --- 0.07529 0.07684 0.08309 0.08406 0.08779 Eigenvalues --- 0.10783 0.10796 0.11063 0.11332 0.11346 Eigenvalues --- 0.11634 0.11733 0.12129 0.12439 0.12551 Eigenvalues --- 0.12705 0.14218 0.14679 0.16522 0.17310 Eigenvalues --- 0.17663 0.18057 0.18085 0.18408 0.18836 Eigenvalues --- 0.19404 0.19753 0.20819 0.21481 0.21851 Eigenvalues --- 0.22093 0.23876 0.25535 0.27956 0.29256 Eigenvalues --- 0.32080 0.32667 0.32975 0.33154 0.33532 Eigenvalues --- 0.34017 0.34258 0.34549 0.35479 0.35673 Eigenvalues --- 0.35735 0.35851 0.36105 0.36477 0.36503 Eigenvalues --- 0.36712 0.36783 0.37425 0.39411 0.40350 Eigenvalues --- 0.41123 0.41957 0.44198 0.44864 0.45121 Eigenvalues --- 0.45909 0.46416 0.49065 0.49873 0.50347 Eigenvalues --- 0.51792 0.52324 0.52334 0.52574 0.68027 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D39 D43 1 0.82574 -0.52137 -0.05383 0.05350 0.05285 D35 D33 D32 D36 D38 1 -0.05280 0.05112 -0.05019 0.04850 -0.04780 RFO step: Lambda0=2.976751209D-06 Lambda=-1.74602078D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11484052 RMS(Int)= 0.02262857 Iteration 2 RMS(Cart)= 0.02255145 RMS(Int)= 0.00193993 Iteration 3 RMS(Cart)= 0.00190868 RMS(Int)= 0.00039600 Iteration 4 RMS(Cart)= 0.00000797 RMS(Int)= 0.00039598 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70260 -0.00008 0.00000 -0.00073 -0.00073 2.70187 R2 2.06692 0.00002 0.00000 0.00016 0.00016 2.06708 R3 2.07807 0.00003 0.00000 0.00014 0.00014 2.07821 R4 2.07799 0.00004 0.00000 0.00028 0.00028 2.07827 R5 2.58647 0.00062 0.00000 0.00267 0.00267 2.58913 R6 2.65250 -0.00015 0.00000 -0.00107 -0.00107 2.65143 R7 2.65211 -0.00004 0.00000 -0.00023 -0.00024 2.65188 R8 2.64532 0.00017 0.00000 0.00133 0.00132 2.64664 R9 2.05475 -0.00000 0.00000 -0.00002 -0.00002 2.05473 R10 2.64877 -0.00090 0.00000 -0.00264 -0.00263 2.64614 R11 2.05977 0.00018 0.00000 0.00033 0.00033 2.06010 R12 2.87438 -0.00044 0.00000 0.00082 0.00082 2.87519 R13 2.65485 -0.00073 0.00000 -0.00276 -0.00275 2.65210 R14 2.86911 -0.00023 0.00000 -0.00234 -0.00234 2.86677 R15 2.08096 -0.00051 0.00000 0.00190 0.00223 2.08318 R16 2.75512 0.00057 0.00000 0.01048 0.01036 2.76548 R17 2.76056 -0.00004 0.00000 -0.00053 -0.00053 2.76003 R18 2.07558 0.00059 0.00000 0.00206 0.00206 2.07764 R19 2.46305 0.00091 0.00000 0.00091 0.00091 2.46396 R20 2.69034 -0.00024 0.00000 -0.00082 -0.00082 2.68951 R21 2.69296 -0.00020 0.00000 -0.00332 -0.00332 2.68964 R22 2.61682 -0.00009 0.00000 -0.00023 -0.00023 2.61660 R23 2.05592 0.00017 0.00000 0.00097 0.00097 2.05689 R24 2.65982 0.00004 0.00000 0.00003 0.00003 2.65984 R25 2.05436 0.00000 0.00000 -0.00006 -0.00006 2.05430 R26 2.66265 -0.00018 0.00000 -0.00136 -0.00137 2.66128 R27 2.70320 0.00006 0.00000 0.00281 0.00281 2.70601 R28 2.61304 0.00017 0.00000 0.00157 0.00157 2.61461 R29 2.05444 0.00001 0.00000 -0.00002 -0.00002 2.05442 R30 2.06094 0.00001 0.00000 -0.00015 -0.00015 2.06080 R31 2.35435 -0.00023 0.00000 -0.00138 -0.00138 2.35298 R32 2.35446 -0.00026 0.00000 -0.00138 -0.00138 2.35308 R33 3.91699 0.00083 0.00000 0.02451 0.02442 3.94141 R34 2.63493 0.00026 0.00000 0.00070 0.00070 2.63563 R35 2.06211 0.00006 0.00000 -0.00000 -0.00000 2.06211 R36 2.05958 0.00002 0.00000 0.00006 0.00006 2.05964 R37 1.82749 -0.00002 0.00000 -0.00073 -0.00073 1.82676 R38 2.55988 0.00013 0.00000 0.01211 0.01211 2.57199 R39 1.82754 -0.00011 0.00000 0.00001 0.00001 1.82755 A1 1.84562 0.00001 0.00000 0.00015 0.00015 1.84578 A2 1.93890 0.00005 0.00000 0.00085 0.00085 1.93975 A3 1.93936 0.00002 0.00000 0.00031 0.00031 1.93967 A4 1.91227 -0.00002 0.00000 -0.00053 -0.00053 1.91174 A5 1.91199 -0.00001 0.00000 -0.00019 -0.00019 1.91181 A6 1.91445 -0.00004 0.00000 -0.00059 -0.00059 1.91386 A7 2.06181 -0.00009 0.00000 -0.00076 -0.00076 2.06105 A8 2.17267 -0.00006 0.00000 -0.00012 -0.00012 2.17255 A9 2.02529 0.00018 0.00000 -0.00003 -0.00002 2.02526 A10 2.08522 -0.00012 0.00000 0.00015 0.00014 2.08536 A11 2.08730 -0.00009 0.00000 -0.00062 -0.00063 2.08667 A12 2.11502 0.00002 0.00000 0.00029 0.00029 2.11531 A13 2.08087 0.00007 0.00000 0.00034 0.00034 2.08121 A14 2.12536 -0.00000 0.00000 -0.00123 -0.00123 2.12413 A15 2.06661 0.00019 0.00000 0.00418 0.00418 2.07079 A16 2.09117 -0.00019 0.00000 -0.00296 -0.00296 2.08821 A17 2.12543 -0.00120 0.00000 -0.00460 -0.00464 2.12079 A18 2.05260 0.00042 0.00000 0.00340 0.00338 2.05598 A19 2.10469 0.00079 0.00000 0.00162 0.00158 2.10627 A20 1.97051 0.00055 0.00000 -0.00234 -0.00240 1.96811 A21 1.86833 0.00036 0.00000 0.00439 0.00467 1.87300 A22 1.93194 -0.00138 0.00000 -0.01413 -0.01398 1.91796 A23 1.91908 -0.00054 0.00000 -0.00858 -0.00878 1.91030 A24 1.89772 0.00049 0.00000 0.01094 0.01092 1.90864 A25 2.04450 0.00406 0.00000 0.03133 0.03137 2.07588 A26 1.95039 -0.00151 0.00000 -0.01690 -0.01704 1.93334 A27 1.92100 -0.00331 0.00000 -0.06154 -0.06144 1.85956 A28 1.94561 -0.00151 0.00000 -0.00605 -0.00584 1.93977 A29 1.83744 -0.00044 0.00000 -0.00592 -0.00563 1.83180 A30 1.73545 0.00235 0.00000 0.06154 0.06135 1.79680 A31 2.15536 -0.00070 0.00000 -0.00791 -0.00791 2.14745 A32 2.09131 0.00048 0.00000 0.00405 0.00405 2.09535 A33 2.03372 0.00021 0.00000 0.00365 0.00365 2.03737 A34 2.12781 -0.00008 0.00000 -0.00100 -0.00100 2.12681 A35 2.09142 -0.00010 0.00000 -0.00308 -0.00308 2.08833 A36 2.06396 0.00018 0.00000 0.00407 0.00407 2.06803 A37 2.08937 -0.00005 0.00000 -0.00195 -0.00195 2.08742 A38 2.10757 0.00001 0.00000 0.00133 0.00133 2.10890 A39 2.08623 0.00004 0.00000 0.00061 0.00061 2.08684 A40 2.09776 0.00012 0.00000 0.00219 0.00218 2.09995 A41 2.09239 -0.00006 0.00000 -0.00118 -0.00118 2.09121 A42 2.09302 -0.00005 0.00000 -0.00100 -0.00100 2.09202 A43 2.08244 -0.00011 0.00000 -0.00027 -0.00027 2.08217 A44 2.08961 0.00005 0.00000 0.00019 0.00019 2.08980 A45 2.11112 0.00006 0.00000 0.00007 0.00007 2.11120 A46 2.13524 -0.00009 0.00000 -0.00260 -0.00260 2.13263 A47 2.07165 0.00006 0.00000 0.00159 0.00159 2.07325 A48 2.07629 0.00003 0.00000 0.00101 0.00101 2.07730 A49 2.07783 -0.00003 0.00000 -0.00034 -0.00034 2.07749 A50 2.07877 -0.00009 0.00000 -0.00086 -0.00086 2.07791 A51 2.12658 0.00012 0.00000 0.00120 0.00120 2.12778 A52 2.12225 -0.00023 0.00000 -0.00260 -0.00260 2.11965 A53 2.08601 0.00003 0.00000 0.00109 0.00108 2.08709 A54 2.07492 0.00020 0.00000 0.00154 0.00152 2.07644 A55 2.09360 0.00003 0.00000 0.00085 0.00084 2.09445 A56 2.07876 -0.00001 0.00000 -0.00008 -0.00008 2.07869 A57 2.11080 -0.00002 0.00000 -0.00076 -0.00076 2.11004 A58 1.87250 0.00091 0.00000 0.01902 0.01533 1.88782 A59 1.50723 0.00141 0.00000 0.10419 0.10718 1.61441 A60 1.83020 -0.00059 0.00000 0.00681 0.00681 1.83701 A61 3.09269 0.00169 0.00000 0.06295 0.06294 3.15562 A62 3.12803 -0.00245 0.00000 -0.06458 -0.06452 3.06350 D1 -3.14148 0.00001 0.00000 -0.00010 -0.00010 -3.14158 D2 -1.06813 0.00001 0.00000 -0.00019 -0.00019 -1.06832 D3 1.06845 0.00001 0.00000 -0.00013 -0.00013 1.06831 D4 -0.00157 0.00003 0.00000 0.00471 0.00470 0.00313 D5 3.13458 0.00004 0.00000 0.00358 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2.94002 D24 1.01333 0.00015 0.00000 -0.11732 -0.11731 0.89603 D25 2.05628 -0.00017 0.00000 -0.13452 -0.13456 1.92172 D26 -0.05793 -0.00008 0.00000 -0.12536 -0.12532 -0.18324 D27 -2.09489 -0.00017 0.00000 -0.13239 -0.13235 -2.22724 D28 0.00995 0.00007 0.00000 0.00760 0.00760 0.01755 D29 -3.12801 -0.00009 0.00000 0.00025 0.00024 -3.12777 D30 3.11953 0.00034 0.00000 0.02191 0.02195 3.14148 D31 -0.01843 0.00018 0.00000 0.01456 0.01459 -0.00384 D32 -3.14065 -0.00028 0.00000 -0.02112 -0.02110 3.12144 D33 0.86752 -0.00042 0.00000 -0.02513 -0.02512 0.84240 D34 -1.04339 -0.00061 0.00000 -0.05601 -0.05616 -1.09955 D35 -1.05550 0.00016 0.00000 -0.02301 -0.02276 -1.07827 D36 2.95266 0.00003 0.00000 -0.02702 -0.02678 2.92588 D37 1.04175 -0.00017 0.00000 -0.05790 -0.05782 0.98393 D38 0.99142 0.00076 0.00000 -0.00936 -0.00944 0.98198 D39 -1.28359 0.00063 0.00000 -0.01337 -0.01346 -1.29705 D40 3.08868 0.00043 0.00000 -0.04425 -0.04450 3.04418 D41 1.18384 -0.00088 0.00000 -0.22469 -0.22501 0.95884 D42 -2.92528 -0.00078 0.00000 -0.22956 -0.22995 3.12796 D43 0.53843 -0.00071 0.00000 -0.01619 -0.01624 0.52220 D44 -2.68631 -0.00083 0.00000 -0.01908 -0.01913 -2.70544 D45 2.81567 -0.00059 0.00000 -0.01730 -0.01733 2.79835 D46 -0.40907 -0.00071 0.00000 -0.02020 -0.02022 -0.42929 D47 -1.60244 0.00128 0.00000 0.04798 0.04805 -1.55438 D48 1.45601 0.00117 0.00000 0.04509 0.04516 1.50117 D49 -1.40165 -0.00153 0.00000 -0.36909 -0.36913 -1.77078 D50 0.82748 0.00145 0.00000 -0.36639 -0.36607 0.46141 D51 2.84381 0.00002 0.00000 -0.36650 -0.36677 2.47704 D52 3.05225 0.00000 0.00000 0.00046 0.00047 3.05272 D53 -0.09010 -0.00006 0.00000 -0.00436 -0.00434 -0.09444 D54 -0.00872 0.00010 0.00000 0.00323 0.00323 -0.00550 D55 3.13212 0.00004 0.00000 -0.00159 -0.00158 3.13054 D56 -3.05841 0.00007 0.00000 0.00099 0.00100 -3.05741 D57 0.08603 0.00009 0.00000 0.00071 0.00072 0.08675 D58 0.00569 -0.00009 0.00000 -0.00226 -0.00226 0.00343 D59 -3.13306 -0.00007 0.00000 -0.00253 -0.00254 -3.13559 D60 0.00657 -0.00005 0.00000 -0.00187 -0.00187 0.00470 D61 -3.14147 -0.00004 0.00000 -0.00208 -0.00208 3.13964 D62 -3.13428 0.00000 0.00000 0.00287 0.00289 -3.13140 D63 0.00087 0.00002 0.00000 0.00267 0.00268 0.00354 D64 -0.00102 -0.00002 0.00000 -0.00063 -0.00062 -0.00164 D65 3.13637 -0.00002 0.00000 -0.00150 -0.00150 3.13487 D66 -3.13625 -0.00003 0.00000 -0.00042 -0.00042 -3.13667 D67 0.00114 -0.00003 0.00000 -0.00129 -0.00129 -0.00015 D68 -0.00194 0.00003 0.00000 0.00157 0.00157 -0.00037 D69 3.13343 0.00002 0.00000 0.00103 0.00103 3.13446 D70 -3.13932 0.00003 0.00000 0.00244 0.00244 -3.13688 D71 -0.00395 0.00002 0.00000 0.00190 0.00191 -0.00205 D72 -3.13773 -0.00003 0.00000 -0.00529 -0.00529 3.14016 D73 0.00498 -0.00000 0.00000 -0.00523 -0.00523 -0.00025 D74 -0.00034 -0.00003 0.00000 -0.00615 -0.00615 -0.00649 D75 -3.14081 -0.00000 0.00000 -0.00609 -0.00609 3.13629 D76 -0.00056 0.00002 0.00000 -0.00006 -0.00006 -0.00062 D77 3.13818 0.00000 0.00000 0.00021 0.00022 3.13840 D78 -3.13584 0.00004 0.00000 0.00048 0.00048 -3.13536 D79 0.00290 0.00002 0.00000 0.00076 0.00076 0.00366 D80 -2.33977 0.00041 0.00000 0.19427 0.19198 -2.14780 D81 -0.00591 -0.00004 0.00000 -0.00273 -0.00272 -0.00863 D82 3.14156 -0.00007 0.00000 -0.00420 -0.00419 3.13737 D83 3.13207 0.00011 0.00000 0.00458 0.00459 3.13667 D84 -0.00364 0.00009 0.00000 0.00311 0.00312 -0.00052 Item Value Threshold Converged? Maximum Force 0.004057 0.000450 NO RMS Force 0.000634 0.000300 NO Maximum Displacement 0.604951 0.001800 NO RMS Displacement 0.118474 0.001200 NO Predicted change in Energy=-1.468014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.037587 -0.901478 -0.832689 2 8 0 -6.329940 -0.330789 0.270846 3 6 0 -4.992987 -0.073986 0.116538 4 6 0 -4.265248 -0.329386 -1.055548 5 6 0 -2.897890 -0.029444 -1.098955 6 6 0 -2.230386 0.522870 0.001120 7 6 0 -0.746110 0.852907 -0.052936 8 6 0 0.130358 -0.385213 -0.068215 9 6 0 1.579953 -0.224023 -0.144914 10 6 0 2.264804 0.902926 0.390389 11 6 0 3.647121 0.982914 0.396568 12 6 0 4.406960 -0.071379 -0.144033 13 6 0 3.767793 -1.202825 -0.686781 14 6 0 2.385694 -1.266928 -0.682414 15 1 0 1.895414 -2.143827 -1.106586 16 1 0 4.363758 -2.008672 -1.107890 17 7 0 5.836589 0.010185 -0.147539 18 8 0 6.494376 -0.931522 -0.628039 19 8 0 6.385875 1.020004 0.331067 20 1 0 4.153039 1.852617 0.808185 21 1 0 1.694878 1.732737 0.804316 22 1 0 -0.228352 -1.107682 -0.815300 23 1 0 -0.511781 1.457602 0.838500 24 6 0 -2.980763 0.785696 1.157610 25 6 0 -4.342078 0.489771 1.224592 26 1 0 -4.915391 0.694069 2.128740 27 1 0 -2.492592 1.228049 2.027536 28 1 0 -2.349144 -0.224018 -2.020617 29 1 0 -4.743861 -0.755003 -1.934202 30 1 0 -8.070936 -1.019416 -0.493873 31 1 0 -7.011197 -0.235836 -1.707707 32 1 0 -6.624687 -1.884316 -1.102955 33 8 0 -0.459350 1.664831 -1.236222 34 1 0 -1.034770 2.441323 -1.215573 35 1 0 -0.080219 -1.003153 1.060453 36 8 0 -0.268404 -1.738789 2.189992 37 1 0 0.485582 -1.529673 2.758368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429770 0.000000 3 C 2.401284 1.370110 0.000000 4 C 2.839510 2.454033 1.403075 0.000000 5 C 4.238919 3.707578 2.422569 1.400542 0.000000 6 C 5.082636 4.196168 2.828696 2.446130 1.400277 7 C 6.577885 5.717091 4.350151 3.845436 2.550070 8 C 7.227059 6.469419 5.136114 4.505474 3.218584 9 C 8.671446 7.921532 6.579849 5.916649 4.582481 10 C 9.554385 8.683661 7.328362 6.800802 5.453519 11 C 10.919020 10.063964 8.709014 8.150850 6.789597 12 C 11.495258 10.748043 9.403558 8.723796 7.367120 13 C 10.810566 10.180457 8.869660 8.088797 6.780711 14 C 9.431562 8.817445 7.517072 6.727053 5.442530 15 H 9.023134 8.534686 7.295913 6.422504 5.238934 16 H 11.458284 10.911983 9.632804 8.791045 7.526549 17 N 12.924588 12.178495 10.833122 10.148246 8.786232 18 O 13.533544 12.869808 11.543365 10.784936 9.447230 19 O 13.610135 12.787503 11.433344 10.825432 9.451698 20 H 11.640774 10.721420 9.372298 8.893942 7.542873 21 H 9.266867 8.303037 6.961668 6.575298 5.274584 22 H 6.812379 6.246011 4.963728 4.118251 2.893007 23 H 7.137526 6.113228 4.790428 4.568289 3.414463 24 C 4.823450 3.640038 2.423206 2.791304 2.400709 25 C 3.665208 2.352562 1.403313 2.424038 2.784624 26 H 3.977380 2.550108 2.155200 3.407321 3.874506 27 H 5.776916 4.499020 3.405758 3.882438 3.394186 28 H 4.883812 4.594447 3.402917 2.148002 1.090157 29 H 2.548718 2.749153 2.175174 1.087315 2.152135 30 H 1.093854 2.022392 3.277226 3.908309 5.301564 31 H 1.099742 2.094708 2.725296 2.823881 4.163229 32 H 1.099773 2.094672 2.725234 2.826129 4.162882 33 O 7.072622 6.381033 5.040566 4.300512 2.972522 34 H 6.881477 6.158967 4.875324 4.258923 3.096693 35 H 7.211054 6.335185 5.088184 4.737709 3.681089 36 O 7.460532 6.512127 5.421482 5.338043 4.544582 37 H 8.359928 7.353668 6.254040 6.209431 5.345794 6 7 8 9 10 6 C 0.000000 7 C 1.521487 0.000000 8 C 2.530324 1.517027 0.000000 9 C 3.885597 2.564919 1.460545 0.000000 10 C 4.527992 3.043787 2.534853 1.423230 0.000000 11 C 5.908732 4.418081 3.802028 2.454197 1.384643 12 C 6.665475 5.236099 4.288771 2.831124 2.413236 13 C 6.279283 5.000312 3.779159 2.457298 2.802402 14 C 4.997879 3.833815 2.498240 1.423297 2.423589 15 H 5.035922 4.131373 2.699326 2.170248 3.414687 16 H 7.149919 5.950824 4.651689 3.444105 3.889453 17 N 8.084617 6.637097 5.720463 4.263075 3.720752 18 O 8.867501 7.479276 6.411909 4.988538 4.721406 19 O 8.636896 7.144270 6.423827 4.987088 4.123161 20 H 6.570213 5.073718 4.685928 3.441163 2.154507 21 H 4.185284 2.732655 2.773940 2.177879 1.088457 22 H 2.708022 2.166375 1.099441 2.121376 3.422288 23 H 2.128035 1.102372 2.151846 2.858377 2.866687 24 C 1.403429 2.542364 3.542986 4.849355 5.302674 25 C 2.440742 3.833396 4.737049 6.120090 6.672142 26 H 3.430062 4.708273 5.608123 6.942758 7.390581 27 H 2.161572 2.742133 3.724870 4.838768 5.041703 28 H 2.158556 2.757037 3.160030 4.353856 5.326487 29 H 3.419940 4.701761 5.232272 6.593491 7.567948 30 H 6.060997 7.573183 8.236785 9.689896 10.550111 31 H 5.133408 6.570765 7.328851 8.732144 9.578256 32 H 5.130634 6.569064 6.996330 8.425588 9.435139 33 O 2.443697 1.463427 2.432011 2.986215 3.263032 34 H 2.567158 1.989502 3.265465 3.884219 3.979067 35 H 2.841506 2.264510 1.303873 2.194568 3.095361 36 O 3.708860 3.460609 2.662833 3.341067 4.078526 37 H 4.380849 3.885509 3.070105 3.366218 3.832818 11 12 13 14 15 11 C 0.000000 12 C 1.407528 0.000000 13 C 2.442470 1.408290 0.000000 14 C 2.795923 2.409295 1.383591 0.000000 15 H 3.886446 3.395499 2.137177 1.090527 0.000000 16 H 3.424404 2.164253 1.087150 2.154982 2.472042 17 N 2.456832 1.431958 2.458067 3.718304 4.592647 18 O 3.580746 2.308986 2.740677 4.122708 4.780078 19 O 2.739788 2.309317 3.582086 4.717907 5.678109 20 H 1.087090 2.161702 3.423312 3.882905 4.973408 21 H 2.130669 3.392578 3.890742 3.418418 4.326605 22 H 4.567112 4.796940 3.999343 2.622262 2.380929 23 H 4.209168 5.243773 5.264894 4.258122 4.748498 24 C 6.674349 7.550318 7.273171 6.033061 6.122564 25 C 8.047119 8.873200 8.502249 7.210103 7.160763 26 H 8.740736 9.625883 9.323253 8.065602 8.056553 27 H 6.357376 7.349016 7.243555 6.112807 6.359785 28 H 6.576828 7.013544 6.336726 5.029626 4.747356 29 H 8.880396 9.349308 8.614224 7.256694 6.833283 30 H 11.921203 12.518748 11.841721 10.461258 10.048276 31 H 10.932204 11.525902 10.870326 9.508730 9.128499 32 H 10.769383 11.220673 10.423112 9.041294 8.524053 33 O 4.471479 5.280935 5.137517 4.122644 4.479687 34 H 5.161983 6.088866 6.051781 5.072964 5.442560 35 H 4.275309 4.738540 4.230826 3.031153 3.146477 36 O 5.094642 5.485158 4.985375 3.939239 3.964037 37 H 4.678303 5.091931 4.769569 3.939346 4.159649 16 17 18 19 20 16 H 0.000000 17 N 2.677180 0.000000 18 O 2.435168 1.245141 0.000000 19 O 3.915665 1.245196 2.177179 0.000000 20 H 4.315703 2.672509 3.911013 2.430318 0.000000 21 H 4.977709 4.585519 5.673191 4.768376 2.461086 22 H 4.688802 6.203148 6.727642 7.041961 5.531334 23 H 6.290816 6.585521 7.546183 6.930125 4.681613 24 C 8.178201 8.947096 9.793653 9.405956 7.221603 25 C 9.352767 10.281926 11.085172 10.778150 8.613812 26 H 10.192310 11.011549 11.850112 11.447990 9.237019 27 H 8.204681 8.694216 9.616726 9.041486 6.785375 28 H 7.005791 8.400565 8.980405 9.131187 7.388702 29 H 9.230558 10.757491 11.315264 11.495788 9.668258 30 H 12.489085 13.949885 14.566195 14.623240 12.624163 31 H 11.527893 12.944507 13.566509 13.609383 11.633208 32 H 10.989149 12.640623 13.162187 13.407693 11.566179 33 O 6.064113 6.600147 7.447499 7.051901 5.048664 34 H 6.997010 7.366594 8.270993 7.712213 5.599602 35 H 5.045960 6.123293 6.788331 6.814363 5.112684 36 O 5.692608 6.767119 7.370765 7.439488 5.861463 37 H 5.497057 6.280823 6.923232 6.870670 5.356616 21 22 23 24 25 21 H 0.000000 22 H 3.793408 0.000000 23 H 2.224007 3.065301 0.000000 24 C 4.783651 3.879823 2.578597 0.000000 25 C 6.177898 4.861662 3.969501 1.394717 0.000000 26 H 6.821186 5.820825 4.651826 2.166627 1.089912 27 H 4.391569 4.320201 2.321662 1.091219 2.147178 28 H 5.306905 2.594496 3.791873 3.394052 3.874617 29 H 7.426014 4.665421 5.522138 3.878346 3.418899 30 H 10.228918 7.849664 8.065462 5.647626 4.374375 31 H 9.272609 6.896629 7.182849 5.049551 4.031015 32 H 9.270162 6.449729 7.232239 5.051465 4.032873 33 O 2.968014 2.813781 2.085705 3.586200 4.744675 34 H 3.468865 3.661416 2.336759 3.487117 4.549862 35 H 3.271340 1.884494 2.508152 3.409190 4.518761 36 O 4.222092 3.071104 3.478890 3.846522 4.742710 37 H 3.990493 3.668635 3.688419 4.465301 5.453157 26 27 28 29 30 26 H 0.000000 27 H 2.483009 0.000000 28 H 4.964440 4.303094 0.000000 29 H 4.317028 4.969515 2.454401 0.000000 30 H 4.446526 6.521237 5.975158 3.635091 0.000000 31 H 4.469391 6.042582 4.672557 2.337017 1.791769 32 H 4.473657 6.046569 4.677495 2.346024 1.791834 33 O 5.667596 3.870009 2.784662 4.969890 8.105091 34 H 5.412628 3.756998 3.078915 4.948766 7.874338 35 H 5.234566 3.425355 3.904877 5.547891 8.140501 36 O 5.245668 3.711540 4.934900 6.164944 8.282520 37 H 5.874689 4.124156 5.707811 7.068763 9.167957 31 32 33 34 35 31 H 0.000000 32 H 1.797944 0.000000 33 O 6.838240 7.115165 0.000000 34 H 6.567120 7.069018 0.966682 0.000000 35 H 7.502663 6.948873 3.540706 4.237438 0.000000 36 O 7.931972 7.160098 4.833222 5.445964 1.361041 37 H 8.821652 8.098858 5.201395 5.820008 1.865548 36 37 36 O 0.000000 37 H 0.967097 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.006715 -0.829264 -0.786678 2 8 0 -6.294971 -0.216664 0.291461 3 6 0 -4.954906 0.017938 0.129013 4 6 0 -4.227677 -0.298817 -1.028322 5 6 0 -2.856952 -0.016395 -1.081875 6 6 0 -2.185548 0.578139 -0.006458 7 6 0 -0.697552 0.888835 -0.071723 8 6 0 0.164991 -0.358361 -0.028214 9 6 0 1.616459 -0.216974 -0.108479 10 6 0 2.312818 0.925567 0.376566 11 6 0 3.695931 0.990376 0.382628 12 6 0 4.444993 -0.095896 -0.107327 13 6 0 3.794279 -1.243778 -0.599486 14 6 0 2.411542 -1.292240 -0.595737 15 1 0 1.912319 -2.182094 -0.980685 16 1 0 4.382022 -2.074598 -0.981836 17 7 0 5.875452 -0.030482 -0.110890 18 8 0 6.523610 -1.000413 -0.546208 19 8 0 6.435057 0.993976 0.322516 20 1 0 4.210735 1.872294 0.755403 21 1 0 1.751396 1.779707 0.750714 22 1 0 -0.200274 -1.110170 -0.742450 23 1 0 -0.458278 1.530978 0.791772 24 6 0 -2.935297 0.901850 1.134900 25 6 0 -4.299982 0.624451 1.211836 26 1 0 -4.872819 0.876202 2.104242 27 1 0 -2.443975 1.378025 1.984971 28 1 0 -2.308536 -0.258960 -1.992284 29 1 0 -4.709235 -0.758779 -1.887851 30 1 0 -8.042016 -0.920103 -0.445479 31 1 0 -6.971060 -0.204625 -1.691104 32 1 0 -6.604321 -1.827954 -1.010730 33 8 0 -0.399270 1.642617 -1.290107 34 1 0 -0.965977 2.425593 -1.306405 35 1 0 -0.054824 -0.921716 1.126947 36 8 0 -0.253572 -1.602845 2.288409 37 1 0 0.501547 -1.376381 2.848575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0391494 0.0957780 0.0952818 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1547.7937509169 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.31D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.51D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.995540 -0.094328 -0.001569 -0.000421 Ang= -10.83 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25860288. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1002. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2346 601. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 627. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1862 1197. Error on total polarization charges = 0.02664 SCF Done: E(RB3LYP) = -1012.24735274 A.U. after 17 cycles NFock= 17 Conv=0.46D-08 -V/T= 2.0062 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 -0.000056693 -0.000056687 -0.000037697 2 8 0.000287698 0.000155434 -0.000017909 3 6 -0.000273194 -0.000094050 -0.000071306 4 6 0.000107400 -0.000071483 -0.000114877 5 6 0.000178189 -0.000477313 -0.000101228 6 6 0.000737190 0.000827695 0.000553450 7 6 -0.000924521 0.002876896 -0.000848014 8 6 -0.002366159 -0.001027753 -0.001169650 9 6 -0.000273348 0.001670215 0.000363855 10 6 -0.000134044 -0.000060223 -0.000033667 11 6 0.000108795 0.000023549 -0.000080656 12 6 -0.000139390 -0.000034813 0.000036232 13 6 0.000072488 0.000147851 0.000012093 14 6 -0.000128028 -0.000126717 0.000082487 15 1 -0.000000254 0.000004272 -0.000007942 16 1 -0.000015826 0.000006751 0.000040774 17 7 0.000161792 0.000012770 0.000006991 18 8 -0.000002488 -0.000016036 -0.000015465 19 8 -0.000032791 -0.000045969 0.000007458 20 1 -0.000014827 0.000022685 -0.000009087 21 1 0.000101331 -0.000106872 0.000061977 22 1 0.000208008 -0.000150560 0.000298600 23 1 0.000223823 0.000357000 -0.000644662 24 6 -0.000818012 -0.000160114 0.000469937 25 6 0.000286243 0.000076689 0.000219875 26 1 -0.000032408 0.000058955 -0.000025433 27 1 -0.000054860 -0.000024526 -0.000137812 28 1 -0.000017962 -0.000178400 0.000168982 29 1 0.000036014 -0.000067566 0.000009052 30 1 0.000010403 -0.000001716 -0.000005580 31 1 -0.000014890 0.000015224 -0.000007146 32 1 0.000010638 0.000031708 0.000016911 33 8 0.001936419 -0.002011390 0.001119671 34 1 -0.000602704 -0.000057904 0.000559048 35 1 0.002844362 -0.001780253 -0.001197960 36 8 -0.001497820 -0.000061603 0.001043203 37 1 0.000089426 0.000324257 -0.000544503 ------------------------------------------------------------------- Cartesian Forces: Max 0.002876896 RMS 0.000678908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002608394 RMS 0.000494441 Search for a saddle point. Step number 25 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06084 -0.00091 0.00143 0.00260 0.00421 Eigenvalues --- 0.00438 0.00440 0.00747 0.01350 0.01441 Eigenvalues --- 0.01582 0.01704 0.01755 0.01797 0.01837 Eigenvalues --- 0.01995 0.02050 0.02096 0.02141 0.02270 Eigenvalues --- 0.02304 0.02385 0.02390 0.02453 0.02699 Eigenvalues --- 0.02765 0.02792 0.02817 0.02854 0.03220 Eigenvalues --- 0.04082 0.04796 0.05204 0.05907 0.06777 Eigenvalues --- 0.07529 0.07700 0.08309 0.08406 0.08859 Eigenvalues --- 0.10784 0.10796 0.11068 0.11340 0.11347 Eigenvalues --- 0.11656 0.11734 0.12148 0.12443 0.12552 Eigenvalues --- 0.12713 0.14251 0.14839 0.16576 0.17311 Eigenvalues --- 0.17681 0.18066 0.18086 0.18408 0.18837 Eigenvalues --- 0.19406 0.19757 0.20837 0.21504 0.21852 Eigenvalues --- 0.22096 0.23885 0.25536 0.27961 0.29257 Eigenvalues --- 0.32081 0.32671 0.32982 0.33155 0.33809 Eigenvalues --- 0.34018 0.34261 0.34549 0.35480 0.35674 Eigenvalues --- 0.35735 0.35851 0.36105 0.36477 0.36503 Eigenvalues --- 0.36712 0.36783 0.37425 0.39412 0.40353 Eigenvalues --- 0.41123 0.41956 0.44198 0.44867 0.45130 Eigenvalues --- 0.45910 0.46417 0.49065 0.49873 0.50352 Eigenvalues --- 0.51792 0.52324 0.52334 0.52574 0.68027 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D35 D43 1 -0.82568 0.52136 0.05470 0.05347 -0.05316 D39 D32 D33 D38 D36 1 -0.05291 0.05064 -0.05043 0.04815 -0.04760 RFO step: Lambda0=8.343525931D-06 Lambda=-1.34952929D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13012651 RMS(Int)= 0.02473077 Iteration 2 RMS(Cart)= 0.02512315 RMS(Int)= 0.00226352 Iteration 3 RMS(Cart)= 0.00228703 RMS(Int)= 0.00012082 Iteration 4 RMS(Cart)= 0.00001094 RMS(Int)= 0.00012066 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70187 0.00005 0.00000 0.00069 0.00069 2.70256 R2 2.06708 -0.00001 0.00000 -0.00011 -0.00011 2.06698 R3 2.07821 0.00001 0.00000 -0.00000 -0.00000 2.07821 R4 2.07827 -0.00003 0.00000 -0.00025 -0.00025 2.07802 R5 2.58913 -0.00026 0.00000 -0.00173 -0.00173 2.58740 R6 2.65143 0.00010 0.00000 0.00108 0.00108 2.65250 R7 2.65188 0.00017 0.00000 -0.00001 -0.00001 2.65187 R8 2.64664 -0.00011 0.00000 -0.00156 -0.00156 2.64508 R9 2.05473 0.00000 0.00000 -0.00005 -0.00005 2.05467 R10 2.64614 0.00010 0.00000 0.00200 0.00200 2.64814 R11 2.06010 -0.00012 0.00000 -0.00062 -0.00062 2.05948 R12 2.87519 -0.00034 0.00000 -0.00307 -0.00307 2.87212 R13 2.65210 0.00061 0.00000 0.00168 0.00168 2.65378 R14 2.86677 0.00040 0.00000 0.00346 0.00346 2.87023 R15 2.08318 0.00025 0.00000 0.00099 0.00106 2.08424 R16 2.76548 -0.00156 0.00000 -0.01578 -0.01582 2.74965 R17 2.76003 -0.00015 0.00000 0.00103 0.00103 2.76106 R18 2.07764 -0.00017 0.00000 -0.00189 -0.00189 2.07575 R19 2.46396 -0.00013 0.00000 0.00697 0.00697 2.47094 R20 2.68951 -0.00005 0.00000 0.00082 0.00083 2.69034 R21 2.68964 -0.00004 0.00000 0.00209 0.00210 2.69174 R22 2.61660 0.00009 0.00000 -0.00013 -0.00013 2.61647 R23 2.05689 -0.00011 0.00000 -0.00061 -0.00061 2.05627 R24 2.65984 -0.00004 0.00000 0.00026 0.00026 2.66010 R25 2.05430 0.00001 0.00000 0.00006 0.00006 2.05437 R26 2.66128 -0.00009 0.00000 0.00034 0.00034 2.66162 R27 2.70601 0.00012 0.00000 -0.00184 -0.00184 2.70416 R28 2.61461 0.00005 0.00000 -0.00063 -0.00063 2.61398 R29 2.05442 -0.00003 0.00000 -0.00003 -0.00003 2.05438 R30 2.06080 -0.00000 0.00000 0.00011 0.00011 2.06091 R31 2.35298 0.00002 0.00000 0.00099 0.00099 2.35396 R32 2.35308 -0.00005 0.00000 0.00080 0.00080 2.35387 R33 3.94141 -0.00076 0.00000 -0.01457 -0.01458 3.92683 R34 2.63563 -0.00025 0.00000 -0.00024 -0.00024 2.63539 R35 2.06211 -0.00014 0.00000 -0.00015 -0.00015 2.06195 R36 2.05964 0.00001 0.00000 0.00001 0.00001 2.05964 R37 1.82676 0.00033 0.00000 0.00217 0.00217 1.82893 R38 2.57199 0.00047 0.00000 -0.02004 -0.02004 2.55195 R39 1.82755 -0.00018 0.00000 -0.00035 -0.00035 1.82720 A1 1.84578 0.00001 0.00000 -0.00015 -0.00015 1.84563 A2 1.93975 0.00000 0.00000 -0.00042 -0.00042 1.93934 A3 1.93967 -0.00003 0.00000 -0.00023 -0.00023 1.93944 A4 1.91174 -0.00001 0.00000 0.00017 0.00017 1.91191 A5 1.91181 0.00001 0.00000 0.00021 0.00021 1.91202 A6 1.91386 0.00001 0.00000 0.00040 0.00040 1.91427 A7 2.06105 0.00006 0.00000 0.00051 0.00051 2.06155 A8 2.17255 0.00001 0.00000 -0.00035 -0.00035 2.17220 A9 2.02526 -0.00010 0.00000 0.00035 0.00035 2.02561 A10 2.08536 0.00009 0.00000 0.00001 0.00000 2.08536 A11 2.08667 -0.00002 0.00000 -0.00011 -0.00011 2.08655 A12 2.11531 0.00003 0.00000 -0.00000 -0.00000 2.11531 A13 2.08121 -0.00002 0.00000 0.00011 0.00011 2.08132 A14 2.12413 0.00007 0.00000 0.00159 0.00158 2.12571 A15 2.07079 -0.00004 0.00000 -0.00397 -0.00397 2.06682 A16 2.08821 -0.00003 0.00000 0.00241 0.00241 2.09062 A17 2.12079 -0.00076 0.00000 -0.00163 -0.00163 2.11917 A18 2.05598 -0.00012 0.00000 -0.00257 -0.00258 2.05340 A19 2.10627 0.00088 0.00000 0.00417 0.00417 2.11045 A20 1.96811 -0.00001 0.00000 0.01395 0.01384 1.98195 A21 1.87300 -0.00039 0.00000 0.00344 0.00320 1.87620 A22 1.91796 0.00158 0.00000 -0.00230 -0.00224 1.91572 A23 1.91030 0.00079 0.00000 0.00873 0.00873 1.91903 A24 1.90864 -0.00219 0.00000 -0.02252 -0.02243 1.88621 A25 2.07588 -0.00261 0.00000 -0.03262 -0.03264 2.04324 A26 1.93334 0.00090 0.00000 0.01029 0.01001 1.94335 A27 1.85956 0.00176 0.00000 0.05131 0.05124 1.91080 A28 1.93977 0.00087 0.00000 0.00386 0.00392 1.94369 A29 1.83180 0.00010 0.00000 -0.01269 -0.01215 1.81965 A30 1.79680 -0.00080 0.00000 -0.01683 -0.01725 1.77955 A31 2.14745 0.00018 0.00000 0.00491 0.00490 2.15235 A32 2.09535 -0.00016 0.00000 -0.00257 -0.00258 2.09278 A33 2.03737 -0.00003 0.00000 -0.00281 -0.00281 2.03456 A34 2.12681 0.00004 0.00000 0.00116 0.00116 2.12797 A35 2.08833 0.00003 0.00000 0.00159 0.00158 2.08992 A36 2.06803 -0.00007 0.00000 -0.00273 -0.00273 2.06529 A37 2.08742 -0.00002 0.00000 0.00114 0.00114 2.08856 A38 2.10890 -0.00001 0.00000 -0.00115 -0.00115 2.10776 A39 2.08684 0.00003 0.00000 0.00001 0.00001 2.08686 A40 2.09995 -0.00003 0.00000 -0.00169 -0.00170 2.09825 A41 2.09121 0.00007 0.00000 0.00100 0.00100 2.09221 A42 2.09202 -0.00004 0.00000 0.00070 0.00070 2.09272 A43 2.08217 0.00008 0.00000 0.00064 0.00064 2.08281 A44 2.08980 -0.00004 0.00000 -0.00031 -0.00031 2.08948 A45 2.11120 -0.00004 0.00000 -0.00032 -0.00032 2.11088 A46 2.13263 -0.00003 0.00000 0.00157 0.00157 2.13421 A47 2.07325 0.00002 0.00000 -0.00077 -0.00077 2.07248 A48 2.07730 0.00002 0.00000 -0.00081 -0.00081 2.07649 A49 2.07749 -0.00001 0.00000 0.00045 0.00045 2.07794 A50 2.07791 -0.00001 0.00000 0.00025 0.00025 2.07816 A51 2.12778 0.00002 0.00000 -0.00069 -0.00069 2.12709 A52 2.11965 0.00002 0.00000 0.00158 0.00157 2.12122 A53 2.08709 -0.00003 0.00000 -0.00132 -0.00132 2.08576 A54 2.07644 0.00001 0.00000 -0.00024 -0.00024 2.07620 A55 2.09445 -0.00004 0.00000 -0.00036 -0.00036 2.09409 A56 2.07869 0.00000 0.00000 -0.00003 -0.00003 2.07866 A57 2.11004 0.00004 0.00000 0.00038 0.00039 2.11043 A58 1.88782 -0.00065 0.00000 -0.01510 -0.01588 1.87194 A59 1.61441 -0.00051 0.00000 0.03020 0.03101 1.64542 A60 1.83701 -0.00112 0.00000 -0.04302 -0.04302 1.79399 A61 3.15562 -0.00239 0.00000 -0.10178 -0.10175 3.05388 A62 3.06350 0.00186 0.00000 0.02182 0.02190 3.08540 D1 -3.14158 -0.00002 0.00000 -0.00212 -0.00212 3.13949 D2 -1.06832 -0.00002 0.00000 -0.00223 -0.00223 -1.07055 D3 1.06831 -0.00002 0.00000 -0.00216 -0.00216 1.06615 D4 0.00313 -0.00004 0.00000 -0.00102 -0.00102 0.00211 D5 3.13817 -0.00001 0.00000 0.00006 0.00006 3.13823 D6 -3.13839 -0.00008 0.00000 -0.00438 -0.00438 3.14042 D7 0.00543 -0.00008 0.00000 -0.00491 -0.00491 0.00052 D8 0.00998 -0.00010 0.00000 -0.00550 -0.00550 0.00448 D9 -3.12940 -0.00010 0.00000 -0.00602 -0.00603 -3.13542 D10 -3.14082 0.00003 0.00000 0.00377 0.00377 -3.13705 D11 -0.00355 0.00000 0.00000 0.00243 0.00244 -0.00112 D12 -0.00544 0.00005 0.00000 0.00480 0.00480 -0.00064 D13 3.13183 0.00002 0.00000 0.00346 0.00346 3.13529 D14 -0.00067 0.00001 0.00000 -0.00044 -0.00045 -0.00112 D15 -3.13037 -0.00008 0.00000 -0.00328 -0.00328 -3.13364 D16 3.13875 0.00002 0.00000 0.00007 0.00007 3.13881 D17 0.00905 -0.00008 0.00000 -0.00276 -0.00276 0.00629 D18 -3.13666 -0.00010 0.00000 0.00870 0.00869 -3.12797 D19 -0.01288 0.00013 0.00000 0.00695 0.00695 -0.00594 D20 -0.00708 -0.00000 0.00000 0.01152 0.01152 0.00443 D21 3.11670 0.00022 0.00000 0.00977 0.00977 3.12646 D22 -1.23820 0.00126 0.00000 0.16611 0.16614 -1.07205 D23 2.94002 0.00054 0.00000 0.14441 0.14432 3.08434 D24 0.89603 -0.00042 0.00000 0.14512 0.14517 1.04120 D25 1.92172 0.00104 0.00000 0.16798 0.16802 2.08974 D26 -0.18324 0.00033 0.00000 0.14628 0.14619 -0.03705 D27 -2.22724 -0.00064 0.00000 0.14699 0.14705 -2.08019 D28 0.01755 -0.00017 0.00000 -0.00767 -0.00766 0.00988 D29 -3.12777 -0.00007 0.00000 -0.00507 -0.00506 -3.13283 D30 3.14148 0.00003 0.00000 -0.00946 -0.00946 3.13202 D31 -0.00384 0.00013 0.00000 -0.00686 -0.00686 -0.01070 D32 3.12144 0.00024 0.00000 -0.00242 -0.00229 3.11915 D33 0.84240 0.00052 0.00000 0.01268 0.01277 0.85518 D34 -1.09955 0.00011 0.00000 0.00070 0.00033 -1.09923 D35 -1.07827 0.00028 0.00000 0.01680 0.01701 -1.06126 D36 2.92588 0.00056 0.00000 0.03191 0.03208 2.95796 D37 0.98393 0.00015 0.00000 0.01992 0.01963 1.00356 D38 0.98198 -0.00019 0.00000 0.00724 0.00744 0.98942 D39 -1.29705 0.00009 0.00000 0.02234 0.02251 -1.27455 D40 3.04418 -0.00032 0.00000 0.01036 0.01006 3.05423 D41 0.95884 0.00022 0.00000 -0.10500 -0.10493 0.85391 D42 3.12796 -0.00022 0.00000 -0.10426 -0.10409 3.02387 D43 0.52220 0.00038 0.00000 0.02413 0.02415 0.54634 D44 -2.70544 0.00036 0.00000 0.01723 0.01724 -2.68820 D45 2.79835 0.00011 0.00000 0.01176 0.01181 2.81015 D46 -0.42929 0.00008 0.00000 0.00486 0.00490 -0.42439 D47 -1.55438 -0.00039 0.00000 -0.01253 -0.01258 -1.56697 D48 1.50117 -0.00041 0.00000 -0.01943 -0.01949 1.48168 D49 -1.77078 0.00096 0.00000 -0.38052 -0.38078 -2.15156 D50 0.46141 -0.00112 0.00000 -0.38714 -0.38681 0.07460 D51 2.47704 0.00010 0.00000 -0.38141 -0.38147 2.09557 D52 3.05272 0.00001 0.00000 -0.00383 -0.00385 3.04887 D53 -0.09444 0.00003 0.00000 -0.00019 -0.00020 -0.09464 D54 -0.00550 0.00004 0.00000 0.00285 0.00285 -0.00264 D55 3.13054 0.00007 0.00000 0.00649 0.00650 3.13703 D56 -3.05741 -0.00002 0.00000 0.00303 0.00302 -3.05439 D57 0.08675 0.00001 0.00000 0.00415 0.00414 0.09089 D58 0.00343 -0.00003 0.00000 -0.00306 -0.00306 0.00038 D59 -3.13559 -0.00001 0.00000 -0.00195 -0.00194 -3.13753 D60 0.00470 -0.00003 0.00000 -0.00132 -0.00132 0.00337 D61 3.13964 -0.00001 0.00000 0.00026 0.00026 3.13989 D62 -3.13140 -0.00006 0.00000 -0.00493 -0.00493 -3.13633 D63 0.00354 -0.00003 0.00000 -0.00335 -0.00335 0.00019 D64 -0.00164 0.00002 0.00000 -0.00015 -0.00015 -0.00179 D65 3.13487 0.00002 0.00000 0.00139 0.00139 3.13626 D66 -3.13667 -0.00001 0.00000 -0.00170 -0.00170 -3.13837 D67 -0.00015 -0.00000 0.00000 -0.00017 -0.00017 -0.00032 D68 -0.00037 -0.00001 0.00000 -0.00004 -0.00004 -0.00041 D69 3.13446 0.00001 0.00000 0.00148 0.00148 3.13594 D70 -3.13688 -0.00001 0.00000 -0.00158 -0.00158 -3.13846 D71 -0.00205 0.00000 0.00000 -0.00006 -0.00006 -0.00211 D72 3.14016 0.00001 0.00000 0.00253 0.00252 -3.14050 D73 -0.00025 0.00002 0.00000 0.00284 0.00284 0.00259 D74 -0.00649 0.00002 0.00000 0.00405 0.00405 -0.00244 D75 3.13629 0.00003 0.00000 0.00436 0.00436 3.14065 D76 -0.00062 0.00001 0.00000 0.00172 0.00172 0.00110 D77 3.13840 -0.00001 0.00000 0.00060 0.00060 3.13900 D78 -3.13536 -0.00000 0.00000 0.00018 0.00018 -3.13518 D79 0.00366 -0.00002 0.00000 -0.00094 -0.00094 0.00271 D80 -2.14780 0.00057 0.00000 0.09797 0.09782 -2.04997 D81 -0.00863 0.00009 0.00000 0.00188 0.00189 -0.00674 D82 3.13737 0.00012 0.00000 0.00325 0.00325 3.14062 D83 3.13667 -0.00001 0.00000 -0.00070 -0.00069 3.13597 D84 -0.00052 0.00002 0.00000 0.00067 0.00067 0.00015 Item Value Threshold Converged? Maximum Force 0.002608 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.903147 0.001800 NO RMS Displacement 0.142397 0.001200 NO Predicted change in Energy=-1.062184D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.034738 -0.887062 -0.809537 2 8 0 -6.354293 -0.189522 0.237227 3 6 0 -5.006051 0.011414 0.108533 4 6 0 -4.239811 -0.419192 -0.985849 5 6 0 -2.865182 -0.156684 -1.012092 6 6 0 -2.224583 0.529611 0.028282 7 6 0 -0.734478 0.825417 -0.017175 8 6 0 0.130792 -0.421907 -0.066391 9 6 0 1.576697 -0.225556 -0.141181 10 6 0 2.246581 0.884754 0.446437 11 6 0 3.627314 0.987702 0.451721 12 6 0 4.403797 -0.025763 -0.141142 13 6 0 3.780577 -1.140461 -0.735133 14 6 0 2.400122 -1.228247 -0.728986 15 1 0 1.923661 -2.092709 -1.192738 16 1 0 4.387975 -1.915796 -1.195327 17 7 0 5.830914 0.079298 -0.144004 18 8 0 6.503111 -0.825719 -0.673884 19 8 0 6.365729 1.072226 0.384797 20 1 0 4.119310 1.844889 0.904500 21 1 0 1.667454 1.682941 0.906375 22 1 0 -0.218630 -1.120708 -0.838502 23 1 0 -0.486962 1.420088 0.878125 24 6 0 -3.012740 0.958362 1.108602 25 6 0 -4.383014 0.703858 1.158115 26 1 0 -4.985012 1.040537 2.002012 27 1 0 -2.546467 1.502769 1.931276 28 1 0 -2.289325 -0.492702 -1.874189 29 1 0 -4.694743 -0.952870 -1.816762 30 1 0 -8.083287 -0.934560 -0.501835 31 1 0 -6.955392 -0.345412 -1.763343 32 1 0 -6.639627 -1.906343 -0.928534 33 8 0 -0.428764 1.633326 -1.188074 34 1 0 -1.058930 2.367748 -1.202597 35 1 0 -0.043667 -1.117075 1.027239 36 8 0 -0.330929 -1.897914 2.090934 37 1 0 0.531109 -2.007598 2.514932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430134 0.000000 3 C 2.401183 1.369194 0.000000 4 C 2.839296 2.453507 1.403644 0.000000 5 C 4.237886 3.706180 2.422267 1.399716 0.000000 6 C 5.083945 4.197060 2.830466 2.447414 1.401338 7 C 6.576754 5.716392 4.350258 3.843793 2.548388 8 C 7.218965 6.496346 5.158055 4.466272 3.152865 9 C 8.662626 7.940093 6.591744 5.880708 4.526976 10 C 9.532034 8.670228 7.312836 6.769416 5.416827 11 C 10.898847 10.053076 8.695167 8.120199 6.753138 12 C 11.490372 10.765987 9.413233 8.693692 7.322141 13 C 10.818538 10.225720 8.901877 8.056656 6.723885 14 C 9.441370 8.868612 7.555766 6.693972 5.380689 15 H 9.047283 8.613445 7.358094 6.389980 5.168543 16 H 11.475430 10.973995 9.677909 8.759133 7.465678 17 N 12.919047 12.194133 10.840120 10.118138 8.742503 18 O 13.538667 12.905336 11.566061 10.755136 9.398239 19 O 13.595504 12.783299 11.424493 10.797244 9.416540 20 H 11.610954 10.690203 9.341703 8.864220 7.514170 21 H 9.234577 8.264520 6.925766 6.549447 5.254477 22 H 6.820172 6.298464 5.009788 4.084573 2.822005 23 H 7.144544 6.117775 4.795707 4.576159 3.422727 24 C 4.822998 3.639081 2.422837 2.791073 2.400510 25 C 3.665285 2.352042 1.403309 2.424527 2.784626 26 H 3.977665 2.549989 2.155180 3.407851 3.874512 27 H 5.776497 4.498131 3.405303 3.882134 3.393933 28 H 4.879339 4.590638 3.400871 2.144516 1.089831 29 H 2.548413 2.748759 2.175665 1.087286 2.151441 30 H 1.093797 2.022552 3.276705 3.907963 5.300384 31 H 1.099739 2.094732 2.726018 2.825654 4.162909 32 H 1.099639 2.094728 2.724310 2.823830 4.161096 33 O 7.080574 6.361301 5.026266 4.333337 3.028405 34 H 6.816052 6.054221 4.780287 4.234622 3.109919 35 H 7.231993 6.427167 5.171341 4.706080 3.611394 36 O 7.373981 6.529605 5.425146 5.189660 4.368420 37 H 8.339648 7.476771 6.366107 6.127005 5.234556 6 7 8 9 10 6 C 0.000000 7 C 1.519861 0.000000 8 C 2.542075 1.518859 0.000000 9 C 3.879268 2.541939 1.461091 0.000000 10 C 4.504696 3.017477 2.539078 1.423667 0.000000 11 C 5.885053 4.389924 3.805405 2.455313 1.384576 12 C 6.653763 5.209774 4.291979 2.834151 2.414098 13 C 6.279640 4.976531 3.779479 2.459048 2.801918 14 C 5.005138 3.814436 2.497813 1.424406 2.422801 15 H 5.057210 4.118629 2.697149 2.170810 3.414155 16 H 7.155639 5.928054 4.650786 3.445493 3.888964 17 N 8.069913 6.608870 5.722641 4.265127 3.720864 18 O 8.860169 7.452530 6.413934 4.991345 4.722169 19 O 8.614812 7.115858 6.427320 4.989561 4.123873 20 H 6.537789 5.044608 4.689272 3.441668 2.153787 21 H 4.153212 2.712484 2.781724 2.178984 1.088133 22 H 2.738378 2.174415 1.098441 2.123853 3.427858 23 H 2.129438 1.102932 2.160249 2.829455 2.818722 24 C 1.404318 2.544705 3.628712 4.901688 5.301352 25 C 2.442480 3.835087 4.810531 6.170100 6.670138 26 H 3.431709 4.710672 5.708633 7.017997 7.398650 27 H 2.161488 2.745645 3.855227 4.927744 5.055690 28 H 2.160721 2.757443 3.021608 4.245092 5.277985 29 H 3.421057 4.699416 5.160572 6.532037 7.528672 30 H 6.062115 7.572146 8.241572 9.692679 10.531632 31 H 5.133823 6.566560 7.286941 8.685753 9.543204 32 H 5.132444 6.569921 6.984655 8.423357 9.415171 33 O 2.433655 1.455055 2.407335 2.928020 3.223268 34 H 2.500511 1.972126 3.238607 3.846863 3.980576 35 H 2.909619 2.311124 1.307563 2.187598 3.096753 36 O 3.705851 3.467492 2.654399 3.379075 4.134146 37 H 4.496076 4.004903 3.055797 3.365094 3.948065 11 12 13 14 15 11 C 0.000000 12 C 1.407666 0.000000 13 C 2.441555 1.408467 0.000000 14 C 2.794727 2.409614 1.383257 0.000000 15 H 3.885307 3.395467 2.136426 1.090585 0.000000 16 H 3.423693 2.164205 1.087132 2.154475 2.470658 17 N 2.456815 1.430982 2.457871 3.717824 4.591741 18 O 3.581297 2.308866 2.741351 4.123055 4.779731 19 O 2.740536 2.308976 3.582350 4.717915 5.677798 20 H 1.087124 2.161860 3.422784 3.881758 4.972320 21 H 2.128643 3.391833 3.889914 3.418511 4.327522 22 H 4.571800 4.801255 4.000591 2.623246 2.379008 23 H 4.158852 5.200856 5.231720 4.234587 4.737015 24 C 6.672531 7.585208 7.345309 6.120217 6.242856 25 C 8.046423 8.912264 8.580799 7.301035 7.288446 26 H 8.750906 9.689160 9.438446 8.194262 8.231246 27 H 6.369455 7.411983 7.357165 6.245333 6.532149 28 H 6.527486 6.929600 6.209730 4.882973 4.557811 29 H 8.841294 9.297884 8.546119 7.183049 6.744768 30 H 11.905568 12.525305 11.867943 10.489981 10.097408 31 H 10.893915 11.478888 10.814358 9.453831 9.067316 32 H 10.755960 11.230039 10.450101 9.067342 8.569389 33 O 4.422389 5.215581 5.061383 4.049932 4.406501 34 H 5.157730 6.057802 5.995571 5.012037 5.365782 35 H 4.270528 4.726099 4.210860 3.011443 3.122585 36 O 5.165413 5.559203 5.046273 3.982341 3.987935 37 H 4.776521 5.097069 4.676953 3.824082 3.961473 16 17 18 19 20 16 H 0.000000 17 N 2.677266 0.000000 18 O 2.435974 1.245663 0.000000 19 O 3.916194 1.245617 2.177584 0.000000 20 H 4.315578 2.673249 3.912282 2.431768 0.000000 21 H 4.976876 4.583598 5.672228 4.766425 2.457199 22 H 4.688316 6.206394 6.730224 7.046929 5.536294 23 H 6.260378 6.538962 7.504232 6.879226 4.625894 24 C 8.266768 8.975076 9.844369 9.407047 7.189835 25 C 9.451536 10.315518 11.144664 10.782819 8.582295 26 H 10.335172 11.068587 11.942374 11.465413 9.205444 27 H 8.339588 8.747204 9.700700 9.055617 6.753066 28 H 6.860932 8.322200 8.880234 9.080857 7.365871 29 H 9.154735 10.707612 11.256743 11.457832 9.639515 30 H 12.529012 13.955678 14.587818 14.614628 12.593907 31 H 11.465633 12.895436 13.511066 13.567478 11.600165 32 H 11.030833 12.651982 13.189546 13.406565 11.540645 33 O 5.983084 6.533655 7.373071 6.996705 5.010849 34 H 6.929472 7.336728 8.225705 7.702191 5.614927 35 H 5.021674 6.108504 6.770451 6.803390 5.110643 36 O 5.750469 6.846359 7.449692 7.521825 5.934714 37 H 5.352557 6.285938 6.872422 6.932934 5.505482 21 22 23 24 25 21 H 0.000000 22 H 3.802940 0.000000 23 H 2.170575 3.078060 0.000000 24 C 4.740266 3.990087 2.577958 0.000000 25 C 6.134341 4.965643 3.971222 1.394588 0.000000 26 H 6.772622 5.954653 4.651842 2.166746 1.089916 27 H 4.340509 4.469130 2.314633 1.091137 2.146845 28 H 5.302929 2.398920 3.805590 3.394991 3.874294 29 H 7.405439 4.584839 5.531615 3.878105 3.419329 30 H 10.193690 7.874060 8.071729 5.646867 4.373999 31 H 9.251761 6.844003 7.206589 5.049000 4.031502 32 H 9.233495 6.469507 7.223880 5.050818 4.032313 33 O 2.963664 2.784072 2.077988 3.522390 4.690907 34 H 3.514241 3.606659 2.356822 3.338471 4.403524 35 H 3.283692 1.873931 2.579911 3.623458 4.707744 36 O 4.268400 3.032863 3.536154 4.039232 4.904973 37 H 4.183158 3.548832 3.932510 4.830481 5.774214 26 27 28 29 30 26 H 0.000000 27 H 2.482974 0.000000 28 H 4.964120 4.304601 0.000000 29 H 4.317518 4.969209 2.449712 0.000000 30 H 4.446298 6.520504 5.970644 3.634776 0.000000 31 H 4.470028 6.041904 4.669707 2.341451 1.791827 32 H 4.473248 6.046033 4.670950 2.341076 1.791811 33 O 5.593518 3.772540 2.907307 5.028144 8.102881 34 H 5.238810 3.575208 3.185448 4.962140 7.793452 35 H 5.479267 3.734284 3.721708 5.454155 8.185772 36 O 5.504806 4.061865 4.640273 5.933470 8.231011 37 H 6.323117 4.704764 5.432692 6.869174 9.190218 31 32 33 34 35 31 H 0.000000 32 H 1.798088 0.000000 33 O 6.844210 7.153421 0.000000 34 H 6.514901 7.034710 0.967830 0.000000 35 H 7.493648 6.924932 3.552550 4.259920 0.000000 36 O 7.819797 6.994063 4.819867 5.438125 1.350436 37 H 8.781469 7.955323 5.281092 5.957507 1.826645 36 37 36 O 0.000000 37 H 0.966910 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.998701 -0.965700 -0.601476 2 8 0 -6.314047 -0.049485 0.257058 3 6 0 -4.963248 0.102308 0.092762 4 6 0 -4.198204 -0.579966 -0.866105 5 6 0 -2.820677 -0.344611 -0.945039 6 6 0 -2.175969 0.559576 -0.090319 7 6 0 -0.682542 0.821657 -0.195051 8 6 0 0.169040 -0.411146 0.053822 9 6 0 1.617266 -0.252175 -0.056427 10 6 0 2.297442 0.958042 0.259107 11 6 0 3.679205 1.045587 0.248176 12 6 0 4.446387 -0.086137 -0.086719 13 6 0 3.812845 -1.302577 -0.407152 14 6 0 2.431491 -1.372709 -0.388651 15 1 0 1.947034 -2.316868 -0.640131 16 1 0 4.413150 -2.170070 -0.669730 17 7 0 5.874581 0.001094 -0.105794 18 8 0 6.538475 -1.009424 -0.405421 19 8 0 6.418593 1.084781 0.179223 20 1 0 4.179151 1.979952 0.490779 21 1 0 1.725661 1.847410 0.516255 22 1 0 -0.185536 -1.267645 -0.535466 23 1 0 -0.431425 1.606753 0.537767 24 6 0 -2.962902 1.236976 0.855183 25 6 0 -4.336063 1.014801 0.954895 26 1 0 -4.937086 1.545530 1.693146 27 1 0 -2.493359 1.954034 1.530415 28 1 0 -2.245725 -0.878692 -1.701292 29 1 0 -4.656261 -1.288634 -1.551791 30 1 0 -8.048722 -0.929440 -0.297285 31 1 0 -6.910219 -0.663005 -1.655028 32 1 0 -6.614495 -1.988429 -0.476504 33 8 0 -0.364045 1.330171 -1.520629 34 1 0 -0.985999 2.047071 -1.710160 35 1 0 -0.016709 -0.829436 1.278669 36 8 0 -0.316102 -1.336892 2.493794 37 1 0 0.543264 -1.352951 2.936677 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0453290 0.0959352 0.0950698 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.2278048061 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.28D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.46D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995874 0.090739 0.001133 -0.000218 Ang= 10.41 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25561683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 2735 2380. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1858 1150. Error on total polarization charges = 0.02691 SCF Done: E(RB3LYP) = -1012.24737829 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0062 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 -0.000010345 0.000008778 -0.000023707 2 8 0.000074896 -0.000037440 0.000018868 3 6 -0.000018969 0.000034120 -0.000004853 4 6 -0.000026112 0.000125949 0.000043122 5 6 -0.000103394 -0.000026824 -0.000114610 6 6 -0.000161697 -0.001156777 0.001086304 7 6 -0.001259623 -0.002581200 0.001859301 8 6 0.003772826 0.001900033 0.000123287 9 6 -0.000058829 -0.001377668 -0.000194215 10 6 0.000346115 0.000172582 0.000221477 11 6 -0.000324897 0.000083710 0.000065083 12 6 0.000268433 -0.000084063 -0.000072383 13 6 0.000018345 -0.000141903 0.000050976 14 6 0.000146751 -0.000072288 -0.000059986 15 1 -0.000006588 0.000025801 -0.000035368 16 1 0.000022636 -0.000013030 -0.000034298 17 7 -0.000319350 -0.000049858 -0.000014139 18 8 0.000050179 -0.000049482 -0.000025179 19 8 0.000080066 0.000099460 0.000034237 20 1 0.000007750 -0.000010929 -0.000012501 21 1 -0.000037671 0.000049131 -0.000072731 22 1 0.000231410 0.000459102 -0.000258422 23 1 -0.000227130 -0.000759095 -0.000341190 24 6 0.000595268 -0.000256897 0.000216056 25 6 -0.000085948 0.000066607 -0.000092575 26 1 0.000033111 -0.000002063 -0.000016396 27 1 0.000035633 0.000020073 0.000049906 28 1 0.000150375 -0.000057867 -0.000085160 29 1 0.000006925 -0.000015125 0.000017490 30 1 0.000005501 -0.000000027 0.000004854 31 1 0.000023018 -0.000013779 0.000029541 32 1 -0.000005994 -0.000013346 0.000004010 33 8 -0.001015453 0.003122459 -0.002079991 34 1 0.001082387 0.000273314 -0.000809954 35 1 -0.004599166 -0.000112711 -0.000631012 36 8 0.001366434 0.000893625 0.000406829 37 1 -0.000056893 -0.000502370 0.000747329 ------------------------------------------------------------------- Cartesian Forces: Max 0.004599166 RMS 0.000841053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003801558 RMS 0.000699352 Search for a saddle point. Step number 26 out of a maximum of 195 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 --- -0.06084 -0.00135 0.00133 0.00294 0.00421 Eigenvalues --- 0.00438 0.00440 0.00746 0.01350 0.01441 Eigenvalues --- 0.01581 0.01704 0.01755 0.01797 0.01838 Eigenvalues --- 0.01995 0.02052 0.02096 0.02142 0.02267 Eigenvalues --- 0.02305 0.02388 0.02417 0.02505 0.02715 Eigenvalues --- 0.02789 0.02803 0.02854 0.02957 0.03220 Eigenvalues --- 0.04085 0.04822 0.05220 0.05926 0.06754 Eigenvalues --- 0.07543 0.07705 0.08309 0.08406 0.08786 Eigenvalues --- 0.10784 0.10796 0.11071 0.11339 0.11346 Eigenvalues --- 0.11660 0.11736 0.12158 0.12445 0.12552 Eigenvalues --- 0.12719 0.14243 0.14879 0.16579 0.17313 Eigenvalues --- 0.17684 0.18066 0.18086 0.18408 0.18837 Eigenvalues --- 0.19406 0.19753 0.20879 0.21492 0.21851 Eigenvalues --- 0.22111 0.23930 0.25539 0.27961 0.29253 Eigenvalues --- 0.32084 0.32674 0.32984 0.33155 0.33926 Eigenvalues --- 0.34023 0.34260 0.34549 0.35480 0.35675 Eigenvalues --- 0.35735 0.35851 0.36105 0.36478 0.36504 Eigenvalues --- 0.36712 0.36783 0.37425 0.39413 0.40349 Eigenvalues --- 0.41123 0.41956 0.44198 0.44868 0.45122 Eigenvalues --- 0.45910 0.46416 0.49065 0.49873 0.50351 Eigenvalues --- 0.51793 0.52324 0.52335 0.52574 0.68027 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D35 D39 1 0.82578 -0.52131 -0.05402 -0.05329 0.05302 D43 D33 D32 D38 D36 1 0.05210 0.05042 -0.05034 -0.04774 0.04746 RFO step: Lambda0=3.893784108D-06 Lambda=-2.18551440D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10593584 RMS(Int)= 0.02545347 Iteration 2 RMS(Cart)= 0.02495261 RMS(Int)= 0.00260847 Iteration 3 RMS(Cart)= 0.00291269 RMS(Int)= 0.00056070 Iteration 4 RMS(Cart)= 0.00001911 RMS(Int)= 0.00056059 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70256 -0.00002 0.00000 -0.00040 -0.00040 2.70216 R2 2.06698 -0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07821 -0.00003 0.00000 -0.00017 -0.00017 2.07803 R4 2.07802 0.00001 0.00000 0.00006 0.00006 2.07808 R5 2.58740 -0.00007 0.00000 -0.00006 -0.00006 2.58734 R6 2.65250 0.00005 0.00000 0.00122 0.00121 2.65372 R7 2.65187 -0.00001 0.00000 -0.00127 -0.00127 2.65060 R8 2.64508 0.00000 0.00000 -0.00063 -0.00063 2.64445 R9 2.05467 -0.00001 0.00000 0.00004 0.00004 2.05471 R10 2.64814 0.00003 0.00000 -0.00002 -0.00002 2.64812 R11 2.05948 0.00016 0.00000 0.00104 0.00104 2.06052 R12 2.87212 -0.00021 0.00000 0.00082 0.00082 2.87294 R13 2.65378 -0.00030 0.00000 -0.00221 -0.00221 2.65157 R14 2.87023 -0.00051 0.00000 -0.00587 -0.00588 2.86435 R15 2.08424 -0.00117 0.00000 -0.00506 -0.00510 2.07914 R16 2.74965 0.00360 0.00000 0.02588 0.02576 2.77542 R17 2.76106 0.00001 0.00000 -0.00312 -0.00312 2.75794 R18 2.07575 -0.00018 0.00000 -0.00037 -0.00037 2.07538 R19 2.47094 0.00073 0.00000 -0.00677 -0.00679 2.46415 R20 2.69034 0.00022 0.00000 -0.00052 -0.00052 2.68982 R21 2.69174 0.00020 0.00000 -0.00143 -0.00143 2.69031 R22 2.61647 -0.00018 0.00000 -0.00004 -0.00004 2.61643 R23 2.05627 0.00002 0.00000 0.00048 0.00048 2.05676 R24 2.66010 0.00022 0.00000 0.00003 0.00003 2.66013 R25 2.05437 -0.00001 0.00000 -0.00008 -0.00008 2.05429 R26 2.66162 0.00002 0.00000 -0.00079 -0.00079 2.66083 R27 2.70416 -0.00019 0.00000 0.00194 0.00194 2.70611 R28 2.61398 -0.00003 0.00000 0.00077 0.00077 2.61475 R29 2.05438 0.00004 0.00000 0.00001 0.00001 2.05439 R30 2.06091 -0.00000 0.00000 -0.00002 -0.00002 2.06089 R31 2.35396 0.00008 0.00000 -0.00092 -0.00092 2.35305 R32 2.35387 0.00013 0.00000 -0.00091 -0.00091 2.35297 R33 3.92683 0.00067 0.00000 0.02063 0.02073 3.94756 R34 2.63539 -0.00003 0.00000 0.00091 0.00091 2.63630 R35 2.06195 0.00006 0.00000 0.00002 0.00002 2.06197 R36 2.05964 -0.00003 0.00000 -0.00014 -0.00014 2.05950 R37 1.82893 -0.00048 0.00000 -0.00050 -0.00050 1.82844 R38 2.55195 0.00040 0.00000 0.01906 0.01908 2.57103 R39 1.82720 0.00033 0.00000 0.00030 0.00030 1.82750 A1 1.84563 -0.00001 0.00000 -0.00003 -0.00003 1.84559 A2 1.93934 -0.00003 0.00000 0.00002 0.00002 1.93935 A3 1.93944 0.00001 0.00000 0.00003 0.00003 1.93947 A4 1.91191 0.00002 0.00000 0.00014 0.00014 1.91206 A5 1.91202 -0.00000 0.00000 -0.00015 -0.00015 1.91187 A6 1.91427 0.00001 0.00000 -0.00001 -0.00001 1.91425 A7 2.06155 0.00001 0.00000 0.00075 0.00075 2.06230 A8 2.17220 0.00000 0.00000 0.00000 -0.00000 2.17220 A9 2.02561 -0.00007 0.00000 -0.00052 -0.00052 2.02509 A10 2.08536 0.00006 0.00000 0.00053 0.00052 2.08588 A11 2.08655 -0.00000 0.00000 0.00021 0.00021 2.08677 A12 2.11531 -0.00000 0.00000 -0.00051 -0.00051 2.11480 A13 2.08132 0.00000 0.00000 0.00030 0.00030 2.08162 A14 2.12571 -0.00025 0.00000 -0.00160 -0.00160 2.12411 A15 2.06682 0.00019 0.00000 -0.00006 -0.00006 2.06676 A16 2.09062 0.00005 0.00000 0.00168 0.00168 2.09230 A17 2.11917 0.00049 0.00000 0.00340 0.00339 2.12256 A18 2.05340 0.00034 0.00000 0.00187 0.00187 2.05528 A19 2.11045 -0.00083 0.00000 -0.00534 -0.00533 2.10511 A20 1.98195 -0.00233 0.00000 -0.00498 -0.00531 1.97664 A21 1.87620 0.00041 0.00000 -0.01404 -0.01426 1.86195 A22 1.91572 0.00106 0.00000 0.01296 0.01289 1.92860 A23 1.91903 0.00005 0.00000 -0.01591 -0.01601 1.90302 A24 1.88621 0.00194 0.00000 0.02058 0.02056 1.90677 A25 2.04324 0.00354 0.00000 0.05112 0.04858 2.09182 A26 1.94335 -0.00068 0.00000 -0.00541 -0.00490 1.93846 A27 1.91080 -0.00380 0.00000 -0.09200 -0.09168 1.81913 A28 1.94369 -0.00145 0.00000 -0.00573 -0.00545 1.93824 A29 1.81965 0.00097 0.00000 0.02667 0.02843 1.84808 A30 1.77955 0.00105 0.00000 0.01849 0.01740 1.79696 A31 2.15235 0.00014 0.00000 -0.00141 -0.00141 2.15094 A32 2.09278 -0.00012 0.00000 -0.00096 -0.00096 2.09181 A33 2.03456 -0.00002 0.00000 0.00210 0.00210 2.03666 A34 2.12797 -0.00006 0.00000 -0.00099 -0.00099 2.12698 A35 2.08992 0.00001 0.00000 -0.00091 -0.00091 2.08900 A36 2.06529 0.00006 0.00000 0.00189 0.00189 2.06718 A37 2.08856 0.00006 0.00000 -0.00091 -0.00091 2.08765 A38 2.10776 -0.00001 0.00000 0.00097 0.00097 2.10873 A39 2.08686 -0.00005 0.00000 -0.00006 -0.00006 2.08679 A40 2.09825 0.00004 0.00000 0.00166 0.00166 2.09992 A41 2.09221 -0.00000 0.00000 -0.00081 -0.00081 2.09140 A42 2.09272 -0.00004 0.00000 -0.00086 -0.00086 2.09186 A43 2.08281 -0.00008 0.00000 -0.00084 -0.00084 2.08198 A44 2.08948 0.00004 0.00000 0.00045 0.00045 2.08993 A45 2.11088 0.00004 0.00000 0.00038 0.00038 2.11126 A46 2.13421 0.00006 0.00000 -0.00103 -0.00103 2.13318 A47 2.07248 -0.00004 0.00000 0.00058 0.00058 2.07306 A48 2.07649 -0.00002 0.00000 0.00045 0.00045 2.07694 A49 2.07794 -0.00001 0.00000 -0.00044 -0.00044 2.07750 A50 2.07816 0.00004 0.00000 -0.00039 -0.00039 2.07777 A51 2.12709 -0.00003 0.00000 0.00083 0.00083 2.12791 A52 2.12122 -0.00013 0.00000 -0.00027 -0.00027 2.12095 A53 2.08576 0.00006 0.00000 -0.00013 -0.00013 2.08563 A54 2.07620 0.00007 0.00000 0.00040 0.00040 2.07660 A55 2.09409 -0.00002 0.00000 -0.00074 -0.00074 2.09335 A56 2.07866 0.00003 0.00000 0.00047 0.00047 2.07913 A57 2.11043 -0.00001 0.00000 0.00027 0.00027 2.11070 A58 1.87194 0.00108 0.00000 0.00762 0.00720 1.87914 A59 1.64542 0.00093 0.00000 -0.02277 -0.02236 1.62306 A60 1.79399 0.00153 0.00000 0.04686 0.04686 1.84085 A61 3.05388 0.00254 0.00000 0.18310 0.18374 3.23762 A62 3.08540 0.00217 0.00000 0.11676 0.11749 3.20290 D1 3.13949 0.00001 0.00000 0.00156 0.00156 3.14105 D2 -1.07055 0.00002 0.00000 0.00172 0.00172 -1.06882 D3 1.06615 0.00001 0.00000 0.00174 0.00174 1.06790 D4 0.00211 0.00000 0.00000 0.00005 0.00005 0.00216 D5 3.13823 0.00004 0.00000 0.00075 0.00075 3.13898 D6 3.14042 0.00004 0.00000 0.00068 0.00068 3.14110 D7 0.00052 0.00001 0.00000 -0.00094 -0.00094 -0.00042 D8 0.00448 0.00001 0.00000 -0.00004 -0.00004 0.00444 D9 -3.13542 -0.00003 0.00000 -0.00166 -0.00166 -3.13708 D10 -3.13705 -0.00005 0.00000 -0.00173 -0.00173 -3.13878 D11 -0.00112 -0.00001 0.00000 -0.00080 -0.00080 -0.00191 D12 -0.00064 -0.00002 0.00000 -0.00106 -0.00106 -0.00170 D13 3.13529 0.00002 0.00000 -0.00013 -0.00013 3.13516 D14 -0.00112 -0.00002 0.00000 0.00101 0.00101 -0.00011 D15 -3.13364 -0.00002 0.00000 -0.00133 -0.00133 -3.13497 D16 3.13881 0.00001 0.00000 0.00260 0.00260 3.14141 D17 0.00629 0.00001 0.00000 0.00026 0.00026 0.00655 D18 -3.12797 -0.00001 0.00000 0.00305 0.00306 -3.12491 D19 -0.00594 0.00005 0.00000 -0.00084 -0.00084 -0.00678 D20 0.00443 -0.00001 0.00000 0.00541 0.00542 0.00985 D21 3.12646 0.00005 0.00000 0.00152 0.00152 3.12798 D22 -1.07205 -0.00106 0.00000 0.07267 0.07273 -0.99933 D23 3.08434 0.00008 0.00000 0.10597 0.10588 -3.09296 D24 1.04120 0.00062 0.00000 0.10515 0.10519 1.14639 D25 2.08974 -0.00113 0.00000 0.07660 0.07665 2.16639 D26 -0.03705 0.00001 0.00000 0.10990 0.10981 0.07276 D27 -2.08019 0.00055 0.00000 0.10908 0.10912 -1.97108 D28 0.00988 -0.00007 0.00000 -0.00029 -0.00029 0.00959 D29 -3.13283 -0.00004 0.00000 0.00203 0.00203 -3.13080 D30 3.13202 0.00001 0.00000 -0.00406 -0.00405 3.12797 D31 -0.01070 0.00003 0.00000 -0.00173 -0.00173 -0.01243 D32 3.11915 0.00095 0.00000 0.06201 0.06275 -3.10129 D33 0.85518 0.00044 0.00000 0.02805 0.02855 0.88373 D34 -1.09923 0.00169 0.00000 0.06067 0.05931 -1.03991 D35 -1.06126 -0.00007 0.00000 0.02915 0.03000 -1.03125 D36 2.95796 -0.00058 0.00000 -0.00481 -0.00420 2.95376 D37 1.00356 0.00067 0.00000 0.02780 0.02656 1.03012 D38 0.98942 -0.00026 0.00000 0.03400 0.03473 1.02415 D39 -1.27455 -0.00078 0.00000 0.00003 0.00053 -1.27402 D40 3.05423 0.00048 0.00000 0.03265 0.03130 3.08553 D41 0.85391 0.00071 0.00000 0.06184 0.06175 0.91565 D42 3.02387 -0.00022 0.00000 0.07750 0.07766 3.10153 D43 0.54634 -0.00095 0.00000 -0.03160 -0.03183 0.51452 D44 -2.68820 -0.00095 0.00000 -0.03510 -0.03532 -2.72352 D45 2.81015 -0.00007 0.00000 0.00253 0.00263 2.81278 D46 -0.42439 -0.00008 0.00000 -0.00097 -0.00087 -0.42525 D47 -1.56697 0.00103 0.00000 0.03483 0.03495 -1.53201 D48 1.48168 0.00103 0.00000 0.03133 0.03146 1.51314 D49 -2.15156 -0.00085 0.00000 -0.36951 -0.37421 -2.52577 D50 0.07460 0.00076 0.00000 -0.40560 -0.40179 -0.32719 D51 2.09557 0.00010 0.00000 -0.38616 -0.38527 1.71030 D52 3.04887 -0.00001 0.00000 -0.00250 -0.00250 3.04637 D53 -0.09464 -0.00005 0.00000 -0.00586 -0.00586 -0.10050 D54 -0.00264 0.00001 0.00000 0.00104 0.00104 -0.00161 D55 3.13703 -0.00004 0.00000 -0.00233 -0.00233 3.13471 D56 -3.05439 0.00001 0.00000 0.00421 0.00422 -3.05018 D57 0.09089 0.00002 0.00000 0.00427 0.00428 0.09516 D58 0.00038 0.00002 0.00000 0.00077 0.00077 0.00115 D59 -3.13753 0.00003 0.00000 0.00083 0.00083 -3.13670 D60 0.00337 -0.00001 0.00000 -0.00172 -0.00172 0.00165 D61 3.13989 -0.00002 0.00000 -0.00182 -0.00182 3.13808 D62 -3.13633 0.00003 0.00000 0.00160 0.00160 -3.13473 D63 0.00019 0.00002 0.00000 0.00151 0.00151 0.00170 D64 -0.00179 -0.00000 0.00000 0.00061 0.00061 -0.00117 D65 3.13626 -0.00002 0.00000 -0.00014 -0.00014 3.13612 D66 -3.13837 0.00001 0.00000 0.00070 0.00070 -3.13767 D67 -0.00032 -0.00000 0.00000 -0.00005 -0.00005 -0.00037 D68 -0.00041 0.00002 0.00000 0.00114 0.00114 0.00072 D69 3.13594 -0.00002 0.00000 -0.00056 -0.00056 3.13538 D70 -3.13846 0.00004 0.00000 0.00189 0.00189 -3.13657 D71 -0.00211 -0.00001 0.00000 0.00019 0.00019 -0.00192 D72 -3.14050 0.00001 0.00000 0.00123 0.00123 -3.13927 D73 0.00259 -0.00001 0.00000 0.00079 0.00079 0.00338 D74 -0.00244 -0.00001 0.00000 0.00049 0.00049 -0.00195 D75 3.14065 -0.00002 0.00000 0.00005 0.00005 3.14070 D76 0.00110 -0.00003 0.00000 -0.00184 -0.00184 -0.00074 D77 3.13900 -0.00004 0.00000 -0.00190 -0.00190 3.13710 D78 -3.13518 0.00002 0.00000 -0.00012 -0.00012 -3.13531 D79 0.00271 0.00000 0.00000 -0.00018 -0.00018 0.00253 D80 -2.04997 -0.00073 0.00000 -0.06306 -0.06319 -2.11316 D81 -0.00674 0.00005 0.00000 0.00125 0.00125 -0.00548 D82 3.14062 0.00001 0.00000 0.00030 0.00030 3.14092 D83 3.13597 0.00003 0.00000 -0.00106 -0.00106 3.13492 D84 0.00015 -0.00001 0.00000 -0.00201 -0.00201 -0.00186 Item Value Threshold Converged? Maximum Force 0.003802 0.000450 NO RMS Force 0.000699 0.000300 NO Maximum Displacement 0.437398 0.001800 NO RMS Displacement 0.102841 0.001200 NO Predicted change in Energy=-1.689847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.019173 -0.986612 -0.740170 2 8 0 -6.345021 -0.233497 0.271273 3 6 0 -5.002459 -0.009462 0.123146 4 6 0 -4.235232 -0.467638 -0.960116 5 6 0 -2.866936 -0.178332 -1.008408 6 6 0 -2.234533 0.561039 0.000110 7 6 0 -0.752231 0.892450 -0.065042 8 6 0 0.131006 -0.334472 -0.174832 9 6 0 1.582619 -0.185051 -0.196220 10 6 0 2.266993 0.880060 0.454329 11 6 0 3.649347 0.934584 0.510204 12 6 0 4.410604 -0.085311 -0.091351 13 6 0 3.772665 -1.156618 -0.745522 14 6 0 2.390295 -1.195225 -0.791193 15 1 0 1.901153 -2.024922 -1.302753 16 1 0 4.369737 -1.936236 -1.211968 17 7 0 5.840700 -0.030014 -0.042149 18 8 0 6.499476 -0.938746 -0.581305 19 8 0 6.389147 0.924632 0.539423 20 1 0 4.154585 1.757895 1.008841 21 1 0 1.697359 1.682008 0.920146 22 1 0 -0.209571 -0.994956 -0.983477 23 1 0 -0.507413 1.428876 0.863842 24 6 0 -3.022141 1.015905 1.068568 25 6 0 -4.387140 0.736575 1.139124 26 1 0 -4.989753 1.094173 1.973833 27 1 0 -2.560817 1.602922 1.864300 28 1 0 -2.290341 -0.537863 -1.861174 29 1 0 -4.685308 -1.044493 -1.764422 30 1 0 -8.064207 -1.041990 -0.422002 31 1 0 -6.957732 -0.483325 -1.715953 32 1 0 -6.604825 -2.002060 -0.820513 33 8 0 -0.475175 1.791053 -1.193226 34 1 0 -1.075097 2.546732 -1.120909 35 1 0 -0.141234 -1.022476 0.898887 36 8 0 -0.306644 -1.666453 2.085891 37 1 0 0.555815 -2.052010 2.292618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429924 0.000000 3 C 2.401515 1.369163 0.000000 4 C 2.840429 2.454048 1.404286 0.000000 5 C 4.238673 3.706441 2.422682 1.399380 0.000000 6 C 5.082915 4.195347 2.828785 2.446019 1.401325 7 C 6.577328 5.714908 4.348942 3.844775 2.551174 8 C 7.202080 6.492159 5.152366 4.438292 3.115587 9 C 8.656167 7.941560 6.595156 5.874588 4.523078 10 C 9.546946 8.685638 7.331157 6.789394 5.442152 11 C 10.912001 10.065233 8.711761 8.142153 6.782825 12 C 11.483603 10.762757 9.415812 8.697782 7.335682 13 C 10.793179 10.210466 8.892320 8.040346 6.716432 14 C 9.411919 8.852090 7.542868 6.667498 5.359079 15 H 8.998156 8.584063 7.331788 6.340169 5.121640 16 H 11.438167 10.950131 9.660903 8.733024 7.449906 17 N 12.914282 12.191450 10.844438 10.127122 8.762339 18 O 13.519668 12.892067 11.560896 10.751716 9.406929 19 O 13.604164 12.789535 11.437416 10.819633 9.449200 20 H 11.638051 10.712207 9.368001 8.900495 7.557779 21 H 9.265858 8.292773 6.955849 6.584224 5.292728 22 H 6.813953 6.308563 5.016731 4.060118 2.780123 23 H 7.128146 6.098549 4.777330 4.562919 3.414057 24 C 4.822642 3.638436 2.422160 2.790708 2.400858 25 C 3.664521 2.351064 1.402640 2.424874 2.785672 26 H 3.976685 2.549150 2.154811 3.408315 3.875484 27 H 5.776323 4.497819 3.404852 3.881780 3.393969 28 H 4.880562 4.591340 3.401811 2.144630 1.090383 29 H 2.549386 2.748894 2.175957 1.087307 2.151341 30 H 1.093798 2.022348 3.276829 3.909028 5.301076 31 H 1.099648 2.094492 2.725789 2.825516 4.162722 32 H 1.099670 2.094590 2.725530 2.826466 4.163304 33 O 7.123524 6.379550 5.046879 4.392499 3.103732 34 H 6.925426 6.118819 4.848296 4.370210 3.263329 35 H 7.070633 6.285170 5.025881 4.530404 3.432172 36 O 7.314838 6.465926 5.352445 5.113621 4.283022 37 H 8.228811 7.417167 6.306585 6.003719 5.111033 6 7 8 9 10 6 C 0.000000 7 C 1.520295 0.000000 8 C 2.535413 1.515750 0.000000 9 C 3.894335 2.574829 1.459440 0.000000 10 C 4.535617 3.063595 2.536410 1.423391 0.000000 11 C 5.917751 4.439209 3.802435 2.454380 1.384557 12 C 6.677124 5.254672 4.287659 2.831686 2.413457 13 C 6.292276 5.013623 3.776678 2.458043 2.802632 14 C 5.009955 3.842024 2.495032 1.423651 2.423496 15 H 5.048618 4.133211 2.695041 2.170485 3.414688 16 H 7.163930 5.962504 4.648456 3.444767 3.889678 17 N 8.096945 6.657192 5.719346 4.263687 3.721036 18 O 8.880896 7.497137 6.409975 4.989171 4.721706 19 O 8.648173 7.166986 6.423382 4.987512 4.123273 20 H 6.578056 5.096966 4.687033 3.441253 2.154317 21 H 4.190801 2.755810 2.778243 2.178382 1.088388 22 H 2.736610 2.168018 1.098243 2.118411 3.422914 23 H 2.117101 1.100235 2.143787 2.845475 2.857662 24 C 1.403151 2.540238 3.648548 4.924003 5.326414 25 C 2.441697 3.832347 4.825688 6.186321 6.690816 26 H 3.430897 4.706835 5.734105 7.038581 7.417216 27 H 2.160367 2.738269 3.893259 4.960913 5.081171 28 H 2.162193 2.763633 2.957708 4.230410 5.304842 29 H 3.420176 4.701992 5.121308 6.518037 7.547267 30 H 6.060775 7.571953 8.229410 9.687445 10.544948 31 H 5.132658 6.567077 7.255853 8.679640 9.574157 32 H 5.132480 6.572806 6.969158 8.409845 9.414934 33 O 2.456079 1.468689 2.433606 3.022173 3.326234 34 H 2.558115 1.988906 3.263600 3.921881 4.053238 35 H 2.774386 2.229219 1.303970 2.207308 3.101102 36 O 3.609565 3.372394 2.660184 3.312385 3.971187 37 H 4.457539 3.992416 3.036233 3.276305 3.860631 11 12 13 14 15 11 C 0.000000 12 C 1.407681 0.000000 13 C 2.442372 1.408050 0.000000 14 C 2.795520 2.409012 1.383663 0.000000 15 H 3.886087 3.395134 2.137058 1.090574 0.000000 16 H 3.424389 2.164111 1.087139 2.155073 2.471845 17 N 2.457147 1.432010 2.457791 3.718075 4.592256 18 O 3.581060 2.309067 2.740426 4.122524 4.779628 19 O 2.739973 2.309218 3.581712 4.717536 5.677638 20 H 1.087081 2.161799 3.423162 3.882494 4.973040 21 H 2.130012 3.392380 3.890905 3.418670 4.327140 22 H 4.565683 4.792637 3.992614 2.614648 2.370215 23 H 4.200957 5.233742 5.252990 4.245204 4.735404 24 C 6.695308 7.602881 7.360719 6.135330 6.253688 25 C 8.063491 8.921316 8.585948 7.306956 7.289119 26 H 8.763660 9.696540 9.446741 8.206815 8.243139 27 H 6.391118 7.434744 7.385068 6.276526 6.565109 28 H 6.562883 6.945484 6.195771 4.846167 4.482387 29 H 8.863247 9.298108 8.519861 7.143812 6.675016 30 H 11.915671 12.515810 11.841848 10.462141 10.052377 31 H 10.930525 11.490727 10.795207 9.420594 9.001505 32 H 10.749080 11.204699 10.412142 9.031280 8.519667 33 O 4.543886 5.348431 5.189735 4.158173 4.496731 34 H 5.251660 6.170945 6.111998 5.110763 5.458127 35 H 4.283651 4.751640 4.247433 3.048746 3.165985 36 O 4.989794 5.430730 4.991753 3.971542 4.060268 37 H 4.654749 4.940711 4.514438 3.689078 3.838928 16 17 18 19 20 16 H 0.000000 17 N 2.676918 0.000000 18 O 2.434853 1.245178 0.000000 19 O 3.915347 1.245138 2.177241 0.000000 20 H 4.315656 2.672861 3.911388 2.430627 0.000000 21 H 4.977871 4.585227 5.673009 4.767750 2.459996 22 H 4.680628 6.198629 6.721326 7.038972 5.531128 23 H 6.278500 6.576300 7.535953 6.922575 4.675842 24 C 8.279846 8.993198 9.859206 9.426594 7.215228 25 C 9.452749 10.324330 11.148318 10.794599 8.603554 26 H 10.340830 11.073694 11.944198 11.470207 9.219037 27 H 8.367894 8.768496 9.722652 9.072884 6.771443 28 H 6.836195 8.347490 8.891550 9.123336 7.419202 29 H 9.115605 10.714114 11.247681 11.481668 9.679259 30 H 12.491065 13.946858 14.564921 14.618187 12.616876 31 H 11.431383 12.915378 13.512634 13.609123 11.658951 32 H 10.981739 12.624813 13.149546 13.388736 11.543340 33 O 6.112791 6.673197 7.514786 7.132439 5.126878 34 H 7.053476 7.458659 8.355471 7.816831 5.701550 35 H 5.063549 6.136291 6.804191 6.823952 5.118263 36 O 5.728630 6.707930 7.346207 7.344310 5.726147 37 H 5.180882 6.121244 6.695215 6.779517 5.395796 21 22 23 24 25 21 H 0.000000 22 H 3.798197 0.000000 23 H 2.219970 3.062069 0.000000 24 C 4.768586 4.020573 2.556622 0.000000 25 C 6.161407 4.995570 3.950613 1.395072 0.000000 26 H 6.795092 5.996689 4.629846 2.167285 1.089843 27 H 4.362309 4.515215 2.290780 1.091146 2.147533 28 H 5.344653 2.304103 3.804288 3.396044 3.875893 29 H 7.441717 4.543627 5.520882 3.877782 3.419310 30 H 10.222999 7.874819 8.053802 5.646163 4.372783 31 H 9.303133 6.807052 7.205447 5.048774 4.030826 32 H 9.248162 6.476116 7.196305 5.050976 4.032173 33 O 3.032844 2.806490 2.088957 3.493366 4.674960 34 H 3.549672 3.648504 2.347574 3.305787 4.399324 35 H 3.270338 1.883806 2.478799 3.533188 4.602140 36 O 4.072736 3.143462 3.333883 3.950179 4.829220 37 H 4.138803 3.526469 3.910041 4.869514 5.791335 26 27 28 29 30 26 H 0.000000 27 H 2.484060 0.000000 28 H 4.965646 4.305261 0.000000 29 H 4.317537 4.968893 2.449878 0.000000 30 H 4.444714 6.519973 5.971842 3.635803 0.000000 31 H 4.469447 6.041813 4.669968 2.341190 1.791844 32 H 4.472525 6.046331 4.673502 2.343596 1.791743 33 O 5.558535 3.705909 3.027347 5.108013 8.137218 34 H 5.197296 3.465489 3.396989 5.132702 7.887653 35 H 5.398504 3.698529 3.531494 5.267096 8.032349 36 O 5.437382 3.977337 4.559396 5.863824 8.176752 37 H 6.383839 4.822383 5.258064 6.704030 9.093629 31 32 33 34 35 31 H 0.000000 32 H 1.798031 0.000000 33 O 6.889817 7.217979 0.000000 34 H 6.643848 7.166564 0.967568 0.000000 35 H 7.320705 6.759728 3.521988 4.206058 0.000000 36 O 7.751824 6.944559 4.768161 5.350235 1.360531 37 H 8.659261 7.808254 5.289913 5.954870 1.867700 36 37 36 O 0.000000 37 H 0.967070 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.984462 -1.126031 -0.352044 2 8 0 -6.304239 -0.075964 0.340298 3 6 0 -4.960759 0.075983 0.124471 4 6 0 -4.198151 -0.729961 -0.736286 5 6 0 -2.828387 -0.482647 -0.880672 6 6 0 -2.189994 0.553749 -0.186373 7 6 0 -0.706029 0.834183 -0.361015 8 6 0 0.170262 -0.361237 -0.043867 9 6 0 1.622628 -0.236613 -0.115057 10 6 0 2.314082 0.982901 0.131356 11 6 0 3.696819 1.045236 0.165254 12 6 0 4.451315 -0.123412 -0.050534 13 6 0 3.806254 -1.350258 -0.298225 14 6 0 2.423607 -1.394143 -0.327989 15 1 0 1.928939 -2.346016 -0.524443 16 1 0 4.398144 -2.245937 -0.469385 17 7 0 5.881784 -0.062914 -0.023166 18 8 0 6.534529 -1.105158 -0.218412 19 8 0 6.436575 1.029983 0.196271 20 1 0 4.207522 1.986589 0.351755 21 1 0 1.749750 1.899185 0.294279 22 1 0 -0.175491 -1.256754 -0.577386 23 1 0 -0.456480 1.654889 0.327957 24 6 0 -2.973031 1.351630 0.661608 25 6 0 -4.339400 1.121295 0.823494 26 1 0 -4.938428 1.746657 1.485192 27 1 0 -2.506959 2.173002 1.208166 28 1 0 -2.255421 -1.115858 -1.558674 29 1 0 -4.652935 -1.544787 -1.294379 30 1 0 -8.029165 -1.063012 -0.034213 31 1 0 -6.922154 -0.987773 -1.441185 32 1 0 -6.575836 -2.109963 -0.079690 33 8 0 -0.426241 1.290385 -1.728730 34 1 0 -1.021875 2.028595 -1.919658 35 1 0 -0.103662 -0.638266 1.200544 36 8 0 -0.270298 -0.835750 2.536312 37 1 0 0.590435 -1.132180 2.862646 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0504285 0.0959372 0.0949557 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.0509148461 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.26D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.21D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998121 0.061263 -0.000706 -0.000340 Ang= 7.03 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 985. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2427 499. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 985. Iteration 1 A^-1*A deviation from orthogonality is 5.45D-15 for 1982 1979. Error on total polarization charges = 0.02695 SCF Done: E(RB3LYP) = -1012.24689939 A.U. after 17 cycles NFock= 17 Conv=0.23D-08 -V/T= 2.0062 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 0.000000958 -0.000086471 -0.000092083 2 8 0.000151137 0.000003868 0.000084598 3 6 -0.000178277 -0.000228926 -0.000457659 4 6 -0.000354102 -0.000004262 0.000098920 5 6 -0.000315850 0.000166601 -0.000159784 6 6 0.001284432 -0.000430862 -0.002024974 7 6 0.002026729 0.002018506 -0.000019761 8 6 -0.006240565 -0.003329323 -0.002441542 9 6 -0.000674122 0.001300152 0.001561601 10 6 -0.000345174 0.000142785 -0.000463726 11 6 0.000256778 -0.000039257 -0.000135588 12 6 -0.000035355 0.000137172 0.000143845 13 6 -0.000174378 0.000094383 -0.000114375 14 6 -0.000090763 0.000034858 -0.000287814 15 1 0.000019794 0.000007624 0.000054782 16 1 -0.000021098 -0.000012416 0.000037216 17 7 0.000011047 0.000006193 -0.000001064 18 8 -0.000035387 -0.000030189 0.000024550 19 8 0.000058944 0.000049416 0.000006692 20 1 -0.000002058 -0.000006760 0.000017566 21 1 -0.000103306 -0.000021052 0.000038303 22 1 0.000580312 0.000049891 -0.000725372 23 1 0.000929913 0.002008385 -0.000196134 24 6 -0.000458284 0.000267995 0.000515290 25 6 0.000479941 0.000277613 0.000088892 26 1 0.000036315 -0.000020083 0.000020869 27 1 0.000008846 -0.000139713 0.000137356 28 1 -0.000213489 0.000080792 0.000184546 29 1 -0.000017522 0.000018807 -0.000001416 30 1 0.000003183 0.000003812 -0.000007787 31 1 -0.000002431 0.000010901 -0.000021294 32 1 0.000004161 -0.000001397 0.000009374 33 8 -0.001136289 -0.002243529 0.002379449 34 1 0.000198039 -0.000195218 -0.000039824 35 1 0.008437183 0.001066675 0.002185815 36 8 -0.004012396 -0.001655498 0.001063057 37 1 -0.000076868 0.000698527 -0.001462525 ------------------------------------------------------------------- Cartesian Forces: Max 0.008437183 RMS 0.001323849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008232685 RMS 0.000866822 Search for a saddle point. Step number 27 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06087 -0.00296 0.00183 0.00290 0.00421 Eigenvalues --- 0.00439 0.00440 0.00744 0.01350 0.01441 Eigenvalues --- 0.01583 0.01704 0.01755 0.01797 0.01838 Eigenvalues --- 0.01995 0.02053 0.02097 0.02143 0.02274 Eigenvalues --- 0.02309 0.02388 0.02419 0.02535 0.02720 Eigenvalues --- 0.02790 0.02807 0.02854 0.03220 0.03830 Eigenvalues --- 0.04107 0.04888 0.05297 0.05922 0.06812 Eigenvalues --- 0.07544 0.07696 0.08309 0.08406 0.08938 Eigenvalues --- 0.10785 0.10796 0.11075 0.11344 0.11349 Eigenvalues --- 0.11678 0.11737 0.12169 0.12449 0.12552 Eigenvalues --- 0.12724 0.14272 0.15113 0.16578 0.17314 Eigenvalues --- 0.17711 0.18067 0.18086 0.18409 0.18837 Eigenvalues --- 0.19406 0.19755 0.20879 0.21522 0.21852 Eigenvalues --- 0.22112 0.23943 0.25539 0.27960 0.29257 Eigenvalues --- 0.32083 0.32672 0.32984 0.33155 0.33899 Eigenvalues --- 0.34022 0.34263 0.34550 0.35482 0.35675 Eigenvalues --- 0.35736 0.35851 0.36105 0.36478 0.36503 Eigenvalues --- 0.36712 0.36784 0.37425 0.39412 0.40356 Eigenvalues --- 0.41123 0.41956 0.44198 0.44868 0.45144 Eigenvalues --- 0.45912 0.46417 0.49068 0.49873 0.50359 Eigenvalues --- 0.51793 0.52324 0.52337 0.52574 0.68027 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D35 D43 1 -0.82570 0.52142 0.05461 0.05426 -0.05343 D39 D32 D33 D38 D36 1 -0.05309 0.05103 -0.05071 0.04865 -0.04748 RFO step: Lambda0=3.032421619D-06 Lambda=-4.13776376D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.974 Iteration 1 RMS(Cart)= 0.08093307 RMS(Int)= 0.02682005 Iteration 2 RMS(Cart)= 0.03536556 RMS(Int)= 0.00277449 Iteration 3 RMS(Cart)= 0.00340935 RMS(Int)= 0.00025840 Iteration 4 RMS(Cart)= 0.00001667 RMS(Int)= 0.00025786 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025786 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70216 0.00013 0.00000 0.00088 0.00087 2.70304 R2 2.06698 -0.00001 0.00000 -0.00005 -0.00005 2.06693 R3 2.07803 0.00003 0.00000 0.00004 0.00004 2.07807 R4 2.07808 0.00000 0.00000 -0.00010 -0.00010 2.07797 R5 2.58734 -0.00015 0.00000 -0.00038 -0.00037 2.58697 R6 2.65372 -0.00040 0.00000 -0.00110 -0.00110 2.65262 R7 2.65060 0.00043 0.00000 0.00152 0.00151 2.65212 R8 2.64445 0.00008 0.00000 -0.00034 -0.00033 2.64411 R9 2.05471 -0.00000 0.00000 -0.00009 -0.00009 2.05462 R10 2.64812 0.00028 0.00000 0.00090 0.00090 2.64902 R11 2.06052 -0.00028 0.00000 -0.00063 -0.00063 2.05989 R12 2.87294 -0.00047 0.00000 -0.00394 -0.00394 2.86900 R13 2.65157 0.00059 0.00000 0.00201 0.00201 2.65358 R14 2.86435 -0.00018 0.00000 0.00100 0.00100 2.86536 R15 2.07914 0.00172 0.00000 0.00335 0.00328 2.08242 R16 2.77542 -0.00264 0.00000 -0.01142 -0.01151 2.76391 R17 2.75794 -0.00097 0.00000 -0.00114 -0.00114 2.75680 R18 2.07538 0.00032 0.00000 -0.00088 -0.00088 2.07450 R19 2.46415 0.00051 0.00000 0.02437 0.02436 2.48851 R20 2.68982 -0.00023 0.00000 0.00154 0.00154 2.69136 R21 2.69031 -0.00015 0.00000 0.00237 0.00237 2.69268 R22 2.61643 0.00015 0.00000 -0.00053 -0.00053 2.61590 R23 2.05676 0.00006 0.00000 -0.00014 -0.00014 2.05662 R24 2.66013 -0.00015 0.00000 0.00059 0.00059 2.66072 R25 2.05429 0.00000 0.00000 0.00005 0.00005 2.05433 R26 2.66083 0.00015 0.00000 0.00117 0.00117 2.66200 R27 2.70611 0.00004 0.00000 -0.00294 -0.00294 2.70317 R28 2.61475 -0.00008 0.00000 -0.00103 -0.00103 2.61371 R29 2.05439 -0.00002 0.00000 0.00006 0.00006 2.05445 R30 2.06089 -0.00004 0.00000 -0.00007 -0.00007 2.06082 R31 2.35305 -0.00001 0.00000 0.00122 0.00122 2.35427 R32 2.35297 0.00007 0.00000 0.00136 0.00136 2.35433 R33 3.94756 -0.00096 0.00000 -0.01513 -0.01503 3.93253 R34 2.63630 -0.00021 0.00000 -0.00052 -0.00053 2.63578 R35 2.06197 0.00003 0.00000 0.00002 0.00002 2.06199 R36 2.05950 -0.00001 0.00000 0.00005 0.00005 2.05955 R37 1.82844 -0.00028 0.00000 -0.00110 -0.00110 1.82734 R38 2.57103 0.00059 0.00000 -0.00232 -0.00231 2.56872 R39 1.82750 -0.00066 0.00000 -0.00141 -0.00141 1.82608 A1 1.84559 0.00001 0.00000 -0.00009 -0.00009 1.84551 A2 1.93935 -0.00000 0.00000 -0.00032 -0.00032 1.93903 A3 1.93947 -0.00001 0.00000 -0.00008 -0.00008 1.93939 A4 1.91206 -0.00001 0.00000 -0.00004 -0.00004 1.91202 A5 1.91187 0.00000 0.00000 0.00023 0.00023 1.91210 A6 1.91425 0.00000 0.00000 0.00029 0.00029 1.91454 A7 2.06230 -0.00024 0.00000 -0.00111 -0.00111 2.06120 A8 2.17220 -0.00023 0.00000 -0.00110 -0.00109 2.17111 A9 2.02509 0.00022 0.00000 0.00137 0.00136 2.02645 A10 2.08588 0.00001 0.00000 -0.00026 -0.00027 2.08562 A11 2.08677 -0.00003 0.00000 -0.00052 -0.00052 2.08625 A12 2.11480 -0.00000 0.00000 0.00059 0.00059 2.11539 A13 2.08162 0.00003 0.00000 -0.00007 -0.00007 2.08155 A14 2.12411 0.00023 0.00000 0.00177 0.00177 2.12588 A15 2.06676 -0.00019 0.00000 -0.00098 -0.00097 2.06578 A16 2.09230 -0.00004 0.00000 -0.00081 -0.00081 2.09149 A17 2.12256 0.00065 0.00000 -0.00317 -0.00315 2.11940 A18 2.05528 -0.00029 0.00000 -0.00147 -0.00147 2.05381 A19 2.10511 -0.00036 0.00000 0.00463 0.00461 2.10972 A20 1.97664 0.00037 0.00000 -0.00039 -0.00064 1.97601 A21 1.86195 0.00058 0.00000 0.02132 0.02118 1.88313 A22 1.92860 -0.00075 0.00000 -0.01656 -0.01666 1.91194 A23 1.90302 0.00025 0.00000 0.01409 0.01395 1.91697 A24 1.90677 -0.00046 0.00000 -0.01192 -0.01205 1.89473 A25 2.09182 -0.00423 0.00000 -0.03622 -0.03689 2.05493 A26 1.93846 0.00165 0.00000 0.01219 0.01127 1.94972 A27 1.81913 0.00253 0.00000 0.03329 0.03278 1.85191 A28 1.93824 0.00114 0.00000 0.00375 0.00481 1.94305 A29 1.84808 -0.00016 0.00000 -0.01800 -0.01739 1.83069 A30 1.79696 -0.00041 0.00000 0.01285 0.01254 1.80950 A31 2.15094 -0.00038 0.00000 0.00291 0.00289 2.15383 A32 2.09181 0.00021 0.00000 -0.00047 -0.00049 2.09133 A33 2.03666 0.00019 0.00000 -0.00163 -0.00164 2.03502 A34 2.12698 -0.00001 0.00000 0.00045 0.00045 2.12743 A35 2.08900 -0.00008 0.00000 0.00042 0.00042 2.08943 A36 2.06718 0.00009 0.00000 -0.00087 -0.00087 2.06632 A37 2.08765 -0.00008 0.00000 0.00118 0.00118 2.08883 A38 2.10873 0.00004 0.00000 -0.00069 -0.00068 2.10804 A39 2.08679 0.00004 0.00000 -0.00049 -0.00049 2.08630 A40 2.09992 -0.00002 0.00000 -0.00153 -0.00153 2.09838 A41 2.09140 0.00004 0.00000 0.00085 0.00085 2.09225 A42 2.09186 -0.00002 0.00000 0.00067 0.00068 2.09254 A43 2.08198 0.00009 0.00000 0.00093 0.00093 2.08290 A44 2.08993 -0.00003 0.00000 -0.00047 -0.00047 2.08947 A45 2.11126 -0.00006 0.00000 -0.00046 -0.00046 2.11080 A46 2.13318 -0.00017 0.00000 0.00060 0.00060 2.13378 A47 2.07306 0.00009 0.00000 -0.00055 -0.00055 2.07251 A48 2.07694 0.00008 0.00000 -0.00005 -0.00005 2.07689 A49 2.07750 -0.00008 0.00000 0.00029 0.00029 2.07779 A50 2.07777 0.00008 0.00000 0.00074 0.00074 2.07851 A51 2.12791 0.00000 0.00000 -0.00103 -0.00103 2.12689 A52 2.12095 -0.00006 0.00000 -0.00048 -0.00048 2.12047 A53 2.08563 0.00008 0.00000 0.00038 0.00038 2.08601 A54 2.07660 -0.00002 0.00000 0.00010 0.00010 2.07670 A55 2.09335 0.00014 0.00000 0.00096 0.00096 2.09431 A56 2.07913 -0.00004 0.00000 -0.00046 -0.00046 2.07867 A57 2.11070 -0.00010 0.00000 -0.00050 -0.00050 2.11020 A58 1.87914 0.00016 0.00000 0.00223 0.00215 1.88129 A59 1.62306 -0.00012 0.00000 -0.02100 -0.02092 1.60214 A60 1.84085 -0.00268 0.00000 -0.07441 -0.07441 1.76644 A61 3.23762 -0.00823 0.00000 -0.25855 -0.25872 2.97889 A62 3.20290 -0.00278 0.00000 -0.08322 -0.08277 3.12013 D1 3.14105 0.00001 0.00000 0.00261 0.00261 -3.13953 D2 -1.06882 0.00000 0.00000 0.00234 0.00234 -1.06648 D3 1.06790 0.00000 0.00000 0.00243 0.00243 1.07032 D4 0.00216 -0.00001 0.00000 -0.00373 -0.00374 -0.00158 D5 3.13898 0.00002 0.00000 -0.00261 -0.00261 3.13637 D6 3.14110 0.00005 0.00000 0.00231 0.00230 -3.13978 D7 -0.00042 0.00005 0.00000 0.00163 0.00163 0.00121 D8 0.00444 0.00002 0.00000 0.00114 0.00114 0.00558 D9 -3.13708 0.00002 0.00000 0.00046 0.00046 -3.13662 D10 -3.13878 -0.00004 0.00000 -0.00069 -0.00069 -3.13946 D11 -0.00191 0.00001 0.00000 0.00014 0.00014 -0.00177 D12 -0.00170 -0.00001 0.00000 0.00037 0.00038 -0.00133 D13 3.13516 0.00004 0.00000 0.00121 0.00121 3.13637 D14 -0.00011 -0.00001 0.00000 -0.00234 -0.00234 -0.00245 D15 -3.13497 0.00002 0.00000 -0.00011 -0.00010 -3.13507 D16 3.14141 -0.00001 0.00000 -0.00167 -0.00168 3.13974 D17 0.00655 0.00003 0.00000 0.00056 0.00056 0.00711 D18 -3.12491 0.00009 0.00000 0.00228 0.00228 -3.12263 D19 -0.00678 -0.00001 0.00000 0.00193 0.00194 -0.00485 D20 0.00985 0.00005 0.00000 0.00001 0.00001 0.00986 D21 3.12798 -0.00004 0.00000 -0.00033 -0.00033 3.12765 D22 -0.99933 0.00030 0.00000 -0.00406 -0.00404 -1.00337 D23 -3.09296 -0.00062 0.00000 -0.03555 -0.03565 -3.12862 D24 1.14639 -0.00059 0.00000 -0.03241 -0.03234 1.11405 D25 2.16639 0.00040 0.00000 -0.00362 -0.00360 2.16279 D26 0.07276 -0.00052 0.00000 -0.03512 -0.03521 0.03754 D27 -1.97108 -0.00049 0.00000 -0.03197 -0.03190 -2.00297 D28 0.00959 0.00002 0.00000 -0.00037 -0.00037 0.00922 D29 -3.13080 -0.00008 0.00000 -0.00297 -0.00297 -3.13378 D30 3.12797 -0.00006 0.00000 -0.00082 -0.00083 3.12714 D31 -0.01243 -0.00016 0.00000 -0.00342 -0.00342 -0.01585 D32 -3.10129 -0.00068 0.00000 -0.00854 -0.00825 -3.10954 D33 0.88373 0.00008 0.00000 0.00931 0.00929 0.89301 D34 -1.03991 -0.00141 0.00000 -0.02724 -0.02752 -1.06743 D35 -1.03125 0.00045 0.00000 0.02755 0.02788 -1.00337 D36 2.95376 0.00121 0.00000 0.04540 0.04542 2.99918 D37 1.03012 -0.00027 0.00000 0.00885 0.00862 1.03874 D38 1.02415 0.00037 0.00000 0.02213 0.02240 1.04655 D39 -1.27402 0.00113 0.00000 0.03997 0.03994 -1.23408 D40 3.08553 -0.00036 0.00000 0.00343 0.00313 3.08866 D41 0.91565 0.00018 0.00000 0.06184 0.06175 0.97741 D42 3.10153 -0.00019 0.00000 0.04150 0.04163 -3.14003 D43 0.51452 0.00016 0.00000 -0.00693 -0.00679 0.50773 D44 -2.72352 0.00043 0.00000 0.00325 0.00340 -2.72012 D45 2.81278 -0.00037 0.00000 -0.02111 -0.02137 2.79141 D46 -0.42525 -0.00011 0.00000 -0.01094 -0.01119 -0.43644 D47 -1.53201 -0.00041 0.00000 -0.01387 -0.01376 -1.54577 D48 1.51314 -0.00015 0.00000 -0.00369 -0.00357 1.50957 D49 -2.52577 0.00095 0.00000 -0.41316 -0.41313 -2.93890 D50 -0.32719 -0.00134 0.00000 -0.40299 -0.40101 -0.72819 D51 1.71030 0.00011 0.00000 -0.38559 -0.38761 1.32269 D52 3.04637 0.00017 0.00000 0.00497 0.00498 3.05135 D53 -0.10050 0.00019 0.00000 0.00602 0.00602 -0.09448 D54 -0.00161 -0.00009 0.00000 -0.00496 -0.00495 -0.00656 D55 3.13471 -0.00007 0.00000 -0.00391 -0.00391 3.13080 D56 -3.05018 -0.00013 0.00000 -0.00436 -0.00435 -3.05452 D57 0.09516 -0.00015 0.00000 -0.00571 -0.00570 0.08946 D58 0.00115 0.00009 0.00000 0.00541 0.00540 0.00655 D59 -3.13670 0.00006 0.00000 0.00405 0.00405 -3.13265 D60 0.00165 0.00003 0.00000 0.00110 0.00110 0.00275 D61 3.13808 0.00005 0.00000 0.00154 0.00154 3.13962 D62 -3.13473 0.00001 0.00000 0.00006 0.00006 -3.13466 D63 0.00170 0.00003 0.00000 0.00050 0.00051 0.00220 D64 -0.00117 0.00004 0.00000 0.00261 0.00261 0.00144 D65 3.13612 0.00003 0.00000 0.00184 0.00184 3.13796 D66 -3.13767 0.00002 0.00000 0.00218 0.00218 -3.13549 D67 -0.00037 0.00001 0.00000 0.00140 0.00140 0.00104 D68 0.00072 -0.00004 0.00000 -0.00219 -0.00219 -0.00147 D69 3.13538 -0.00001 0.00000 -0.00206 -0.00206 3.13332 D70 -3.13657 -0.00003 0.00000 -0.00142 -0.00142 -3.13799 D71 -0.00192 -0.00000 0.00000 -0.00129 -0.00129 -0.00321 D72 -3.13927 -0.00003 0.00000 -0.00541 -0.00541 3.13850 D73 0.00338 -0.00001 0.00000 -0.00489 -0.00489 -0.00151 D74 -0.00195 -0.00004 0.00000 -0.00619 -0.00619 -0.00814 D75 3.14070 -0.00002 0.00000 -0.00566 -0.00566 3.13503 D76 -0.00074 -0.00002 0.00000 -0.00196 -0.00195 -0.00269 D77 3.13710 0.00000 0.00000 -0.00060 -0.00060 3.13650 D78 -3.13531 -0.00005 0.00000 -0.00208 -0.00208 -3.13739 D79 0.00253 -0.00003 0.00000 -0.00073 -0.00073 0.00180 D80 -2.11316 0.00001 0.00000 -0.04254 -0.04254 -2.15569 D81 -0.00548 -0.00002 0.00000 -0.00077 -0.00077 -0.00625 D82 3.14092 -0.00006 0.00000 -0.00162 -0.00162 3.13931 D83 3.13492 0.00008 0.00000 0.00182 0.00181 3.13673 D84 -0.00186 0.00004 0.00000 0.00097 0.00097 -0.00089 Item Value Threshold Converged? Maximum Force 0.008233 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.787667 0.001800 NO RMS Displacement 0.108684 0.001200 NO Predicted change in Energy=-3.113659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.006787 -0.951125 -0.719090 2 8 0 -6.328470 -0.190711 0.284733 3 6 0 -4.983314 0.016526 0.137515 4 6 0 -4.218819 -0.469375 -0.934788 5 6 0 -2.846988 -0.198130 -0.982517 6 6 0 -2.207205 0.552340 0.013733 7 6 0 -0.722743 0.862248 -0.058982 8 6 0 0.143781 -0.379348 -0.140738 9 6 0 1.590753 -0.196563 -0.173460 10 6 0 2.255976 0.904775 0.437191 11 6 0 3.636778 0.993767 0.478225 12 6 0 4.418548 -0.024971 -0.099229 13 6 0 3.800062 -1.129230 -0.717644 14 6 0 2.419259 -1.202453 -0.749755 15 1 0 1.946319 -2.057406 -1.234171 16 1 0 4.411675 -1.907255 -1.167695 17 7 0 5.845720 0.064931 -0.063150 18 8 0 6.522414 -0.846814 -0.575872 19 8 0 6.376910 1.051567 0.481411 20 1 0 4.125804 1.843712 0.947527 21 1 0 1.672197 1.707161 0.884191 22 1 0 -0.191223 -1.056650 -0.937076 23 1 0 -0.454685 1.447028 0.835733 24 6 0 -2.993325 1.035735 1.072108 25 6 0 -4.361361 0.773156 1.142667 26 1 0 -4.962032 1.151367 1.969688 27 1 0 -2.527552 1.629595 1.860151 28 1 0 -2.272845 -0.579464 -1.827000 29 1 0 -4.672930 -1.054408 -1.730808 30 1 0 -8.053999 -0.988893 -0.405632 31 1 0 -6.934205 -0.463123 -1.701868 32 1 0 -6.604327 -1.972515 -0.781880 33 8 0 -0.453658 1.695706 -1.230360 34 1 0 -1.010190 2.483887 -1.166291 35 1 0 -0.086576 -1.058972 0.963424 36 8 0 -0.533441 -1.776615 2.027855 37 1 0 0.138999 -2.468342 2.083686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430386 0.000000 3 C 2.400951 1.368965 0.000000 4 C 2.837494 2.452654 1.403704 0.000000 5 C 4.235602 3.704955 2.421660 1.399204 0.000000 6 C 5.082660 4.196474 2.830053 2.447485 1.401800 7 C 6.573681 5.714109 4.348140 3.842240 2.547496 8 C 7.196669 6.488963 5.149878 4.435189 3.112255 9 C 8.647819 7.932469 6.584866 5.865592 4.510889 10 C 9.517360 8.655406 7.299734 6.759703 5.410380 11 C 10.885846 10.037260 8.681997 8.114666 6.752304 12 C 11.479559 10.755152 9.404934 8.689060 7.321079 13 C 10.808317 10.221191 8.898975 8.048914 6.717171 14 C 9.429446 8.866598 7.554552 6.680998 5.366209 15 H 9.035888 8.617642 7.362237 6.373414 5.147429 16 H 11.467202 10.973003 9.678343 8.752553 7.459463 17 N 12.909283 12.181843 10.831002 10.116333 8.745148 18 O 13.530361 12.896369 11.560106 10.753854 9.400630 19 O 13.585850 12.767483 11.412461 10.797609 9.422586 20 H 11.598419 10.670990 9.325812 8.861502 7.517581 21 H 9.217470 8.244509 6.907358 6.538353 5.247644 22 H 6.819866 6.317315 5.026986 4.070188 2.791453 23 H 7.148332 6.122674 4.800242 4.579962 3.425740 24 C 4.823265 3.639687 2.423285 2.791921 2.401109 25 C 3.665728 2.352575 1.403441 2.424875 2.784445 26 H 3.978822 2.550960 2.155267 3.408100 3.874283 27 H 5.777210 4.499160 3.405912 3.883007 3.394611 28 H 4.876044 4.588969 3.400171 2.143590 1.090049 29 H 2.545807 2.747579 2.175745 1.087257 2.151096 30 H 1.093771 2.022659 3.276428 3.906214 5.298213 31 H 1.099666 2.094685 2.723851 2.821661 4.158488 32 H 1.099616 2.094896 2.725666 2.823731 4.160083 33 O 7.085945 6.353542 5.020808 4.353318 3.062038 34 H 6.925206 6.127238 4.855255 4.366996 3.255890 35 H 7.122627 6.338434 5.081030 4.585441 3.485342 36 O 7.080350 6.255871 5.156560 4.905929 4.111746 37 H 7.824306 7.088864 6.016664 5.665477 4.844748 6 7 8 9 10 6 C 0.000000 7 C 1.518209 0.000000 8 C 2.533582 1.516281 0.000000 9 C 3.875613 2.546850 1.458838 0.000000 10 C 4.497056 3.020060 2.538571 1.424206 0.000000 11 C 5.879009 4.394463 3.803891 2.455158 1.384275 12 C 6.651815 5.217437 4.289631 2.833969 2.414310 13 C 6.280911 4.985537 3.776710 2.459076 2.802682 14 C 5.006634 3.822608 2.495236 1.424905 2.424029 15 H 5.061600 4.126662 2.694553 2.171238 3.415239 16 H 7.159256 5.938151 4.648017 3.445660 3.889758 17 N 8.068029 6.616679 5.719748 4.264422 3.720477 18 O 8.860672 7.461927 6.410524 4.990596 4.721955 19 O 8.611328 7.122706 6.425456 4.989387 4.123785 20 H 6.530438 5.048241 4.688585 3.441776 2.153672 21 H 4.140177 2.709094 2.782095 2.179317 1.088315 22 H 2.749012 2.176173 1.097779 2.120918 3.424117 23 H 2.132481 1.101970 2.155761 2.811348 2.792947 24 C 1.404213 2.542637 3.648957 4.907521 5.289180 25 C 2.442057 3.832942 4.824075 6.172536 6.656138 26 H 3.431278 4.708574 5.732915 7.024883 7.383021 27 H 2.161564 2.743944 3.895565 4.942758 5.043046 28 H 2.161847 2.758122 2.953576 4.219976 5.276339 29 H 3.421237 4.698143 5.117102 6.511140 7.519864 30 H 6.061045 7.569293 8.224677 9.680027 10.516269 31 H 5.130202 6.560331 7.248588 8.664986 9.534471 32 H 5.132502 6.568980 6.963204 8.407349 9.395206 33 O 2.435155 1.462596 2.418690 2.979486 3.278477 34 H 2.560503 1.984559 3.252926 3.864638 3.966433 35 H 2.827597 2.267401 1.316862 2.202200 3.101737 36 O 3.504598 3.369618 2.667167 3.443044 4.183410 37 H 4.349011 4.052956 3.051553 3.516145 4.309345 11 12 13 14 15 11 C 0.000000 12 C 1.407993 0.000000 13 C 2.442106 1.408670 0.000000 14 C 2.795294 2.409731 1.383116 0.000000 15 H 3.885822 3.395704 2.136510 1.090540 0.000000 16 H 3.424244 2.164408 1.087170 2.154331 2.470819 17 N 2.456675 1.430457 2.457458 3.717301 4.591399 18 O 3.581306 2.308434 2.740631 4.122207 4.779073 19 O 2.740743 2.308952 3.582423 4.717984 5.677946 20 H 1.087105 2.161799 3.423052 3.882291 4.972795 21 H 2.129159 3.392616 3.890862 3.419611 4.328345 22 H 4.567371 4.797534 3.997971 2.621252 2.378836 23 H 4.131988 5.175841 5.210850 4.218184 4.725503 24 C 6.656780 7.578455 7.351217 6.133901 6.267896 25 C 8.028722 8.903152 8.584210 7.311710 7.310832 26 H 8.728622 9.677782 9.444426 8.210926 8.263549 27 H 6.349248 7.404394 7.368503 6.269214 6.571478 28 H 6.535500 6.933066 6.197832 4.854319 4.509668 29 H 8.838896 9.293909 8.533680 7.161252 6.713204 30 H 11.890601 12.513491 11.858997 10.481086 10.091311 31 H 10.891327 11.473684 10.799856 9.430823 9.034610 32 H 10.736244 11.214397 10.438705 9.056442 8.563020 33 O 4.488167 5.289478 5.131986 4.109010 4.454858 34 H 5.149680 6.074882 6.032779 5.052102 5.419308 35 H 4.279313 4.742839 4.235195 3.038878 3.155781 36 O 5.240907 5.667005 5.170699 4.094292 4.107172 37 H 5.176694 5.389778 4.800422 3.851032 3.800453 16 17 18 19 20 16 H 0.000000 17 N 2.676943 0.000000 18 O 2.435161 1.245824 0.000000 19 O 3.916162 1.245857 2.177812 0.000000 20 H 4.315743 2.672759 3.911957 2.431509 0.000000 21 H 4.977849 4.583959 5.672669 4.767218 2.458221 22 H 4.686511 6.202126 6.726620 7.042517 5.531776 23 H 6.240705 6.512549 7.478920 6.852198 4.598993 24 C 8.277193 8.964373 9.839162 9.388848 7.165916 25 C 9.459839 10.302431 11.137066 10.762214 8.556644 26 H 10.347209 11.050805 11.931685 11.436632 9.171310 27 H 8.356436 8.732637 9.693744 9.029091 6.719068 28 H 6.846936 8.332918 8.887822 9.099851 7.383258 29 H 9.141908 10.708688 11.256673 11.464205 9.643148 30 H 12.522666 13.943817 14.578099 14.601419 12.577849 31 H 11.449884 12.895376 13.509096 13.573753 11.604507 32 H 11.022949 12.636117 13.176531 13.388558 11.519121 33 O 6.054479 6.610898 7.453746 7.071190 5.073122 34 H 6.977016 7.353351 8.257256 7.702968 5.590750 35 H 5.049308 6.124471 6.789196 6.816404 5.115660 36 O 5.889209 6.961128 7.578194 7.625160 5.998538 37 H 5.398338 6.602503 7.102858 7.339521 5.981579 21 22 23 24 25 21 H 0.000000 22 H 3.798420 0.000000 23 H 2.143279 3.079069 0.000000 24 C 4.717331 4.033196 2.582581 0.000000 25 C 6.110892 5.006354 3.976233 1.394794 0.000000 26 H 6.745384 6.007099 4.657193 2.166756 1.089868 27 H 4.312354 4.527562 2.319383 1.091158 2.147354 28 H 5.304957 2.313617 3.808217 3.395995 3.874326 29 H 7.397642 4.551452 5.535151 3.878931 3.419638 30 H 10.175030 7.881007 8.076154 5.647411 4.374656 31 H 9.244889 6.812121 7.216112 5.046985 4.029800 32 H 9.209596 6.480031 7.219975 5.052344 4.034041 33 O 2.998452 2.780351 2.081005 3.490964 4.663958 34 H 3.464531 3.641243 2.322017 3.322710 4.414549 35 H 3.278880 1.903380 2.536108 3.584522 4.654311 36 O 4.278961 3.070225 3.437911 3.856655 4.683787 37 H 4.606985 3.350660 4.152104 4.807629 5.625484 26 27 28 29 30 26 H 0.000000 27 H 2.483424 0.000000 28 H 4.964105 4.305798 0.000000 29 H 4.317718 4.970061 2.448516 0.000000 30 H 4.447821 6.521646 5.967383 3.632081 0.000000 31 H 4.469492 6.040367 4.664490 2.337482 1.791815 32 H 4.475142 6.047778 4.668469 2.339590 1.791822 33 O 5.555363 3.722455 2.973520 5.061209 8.102619 34 H 5.217953 3.491641 3.378602 5.123854 7.890123 35 H 5.446856 3.740437 3.577173 5.319168 8.084495 36 O 5.309320 3.950553 4.395294 5.637774 7.943623 37 H 6.255862 4.894236 4.967728 6.301129 8.689689 31 32 33 34 35 31 H 0.000000 32 H 1.798183 0.000000 33 O 6.846923 7.175494 0.000000 34 H 6.638197 7.162518 0.966986 0.000000 35 H 7.372166 6.808945 3.540577 4.235635 0.000000 36 O 7.523687 6.692432 4.762284 5.346190 1.359307 37 H 8.269313 7.343688 5.354759 6.033868 1.814441 36 37 36 O 0.000000 37 H 0.966322 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.974664 -1.014384 -0.498333 2 8 0 -6.289795 -0.042102 0.296418 3 6 0 -4.941716 0.108037 0.111469 4 6 0 -4.180244 -0.630947 -0.807469 5 6 0 -2.804979 -0.395000 -0.911149 6 6 0 -2.158744 0.566248 -0.121576 7 6 0 -0.670299 0.832392 -0.258166 8 6 0 0.180796 -0.402121 -0.032952 9 6 0 1.630039 -0.249257 -0.100290 10 6 0 2.307251 0.959155 0.230598 11 6 0 3.688935 1.039556 0.257070 12 6 0 4.459537 -0.097310 -0.053021 13 6 0 3.829045 -1.310966 -0.390465 14 6 0 2.447531 -1.373912 -0.412081 15 1 0 1.965311 -2.314987 -0.678758 16 1 0 4.432153 -2.181554 -0.635974 17 7 0 5.887614 -0.017754 -0.031304 18 8 0 6.554302 -1.033970 -0.304999 19 8 0 6.429556 1.064947 0.262323 20 1 0 4.187221 1.971940 0.510382 21 1 0 1.732288 1.852328 0.467433 22 1 0 -0.160353 -1.247638 -0.644375 23 1 0 -0.397542 1.612629 0.470650 24 6 0 -2.941830 1.299688 0.784325 25 6 0 -4.313259 1.077614 0.908092 26 1 0 -4.911554 1.651041 1.615930 27 1 0 -2.470947 2.060730 1.408591 28 1 0 -2.233198 -0.975365 -1.635337 29 1 0 -4.639331 -1.385482 -1.441538 30 1 0 -8.023182 -0.963388 -0.191179 31 1 0 -6.893075 -0.778753 -1.569354 32 1 0 -6.584883 -2.025306 -0.310552 33 8 0 -0.387331 1.355498 -1.594384 34 1 0 -0.934104 2.142193 -1.725581 35 1 0 -0.061318 -0.792606 1.201158 36 8 0 -0.520283 -1.227084 2.404610 37 1 0 0.143248 -1.892585 2.629581 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0579915 0.0962287 0.0950482 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.2880276039 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.27D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.33D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998678 -0.051323 0.002546 0.001064 Ang= -5.89 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 248. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2399 2099. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2590. Iteration 1 A^-1*A deviation from orthogonality is 8.43D-12 for 1398 1233. Error on total polarization charges = 0.02678 SCF Done: E(RB3LYP) = -1012.24704804 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0062 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 0.000042118 0.000146150 0.000176824 2 8 -0.000378164 -0.000056478 -0.000006358 3 6 0.000269248 0.000100422 0.000088828 4 6 -0.000039195 0.000039349 0.000205279 5 6 0.000251333 0.000603457 0.000036537 6 6 -0.001107896 -0.000415351 0.000728880 7 6 -0.001266222 -0.000309872 -0.001170228 8 6 0.004279105 0.001611449 0.003243112 9 6 0.000314018 -0.000515743 -0.000402019 10 6 0.000331899 0.000108175 0.000073281 11 6 -0.000267531 -0.000006178 0.000119803 12 6 0.000467919 0.000019884 0.000022518 13 6 -0.000247275 -0.000124909 -0.000106536 14 6 0.000424752 -0.000001048 0.000079112 15 1 -0.000014048 -0.000045868 -0.000014663 16 1 0.000009845 0.000007653 0.000007464 17 7 -0.000599793 -0.000034665 -0.000002615 18 8 0.000223891 -0.000118789 -0.000113066 19 8 0.000127580 0.000135323 0.000079631 20 1 0.000000874 0.000031565 -0.000038542 21 1 0.000197867 -0.000059420 -0.000010065 22 1 -0.000190834 -0.000234752 0.000822930 23 1 -0.000733100 -0.000699932 -0.000242446 24 6 0.000372869 -0.000112731 -0.000409883 25 6 -0.000235373 -0.000048447 -0.000142889 26 1 -0.000033186 0.000008727 0.000002572 27 1 0.000032475 -0.000044245 0.000083728 28 1 -0.000023331 0.000051538 0.000021649 29 1 0.000003679 -0.000005214 -0.000001847 30 1 -0.000013437 -0.000012950 0.000011008 31 1 0.000000538 -0.000019813 -0.000011781 32 1 0.000006031 -0.000019376 -0.000009087 33 8 0.001304670 0.000258067 -0.000055490 34 1 -0.000361918 0.000039554 -0.000196369 35 1 -0.007460292 -0.000778738 -0.002671000 36 8 0.004047293 0.001747982 -0.001423584 37 1 0.000263590 -0.001244777 0.001225312 ------------------------------------------------------------------- Cartesian Forces: Max 0.007460292 RMS 0.001086953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008251418 RMS 0.000747463 Search for a saddle point. Step number 28 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06086 -0.00102 0.00180 0.00305 0.00421 Eigenvalues --- 0.00439 0.00440 0.00743 0.01350 0.01442 Eigenvalues --- 0.01582 0.01704 0.01755 0.01797 0.01838 Eigenvalues --- 0.01995 0.02052 0.02097 0.02143 0.02271 Eigenvalues --- 0.02310 0.02388 0.02420 0.02543 0.02721 Eigenvalues --- 0.02790 0.02807 0.02854 0.03220 0.04065 Eigenvalues --- 0.04464 0.04978 0.05625 0.05957 0.06840 Eigenvalues --- 0.07564 0.07727 0.08309 0.08406 0.08894 Eigenvalues --- 0.10785 0.10796 0.11075 0.11345 0.11362 Eigenvalues --- 0.11689 0.11739 0.12203 0.12448 0.12554 Eigenvalues --- 0.12745 0.14325 0.15079 0.16593 0.17314 Eigenvalues --- 0.17708 0.18068 0.18086 0.18409 0.18837 Eigenvalues --- 0.19410 0.19760 0.20886 0.21534 0.21853 Eigenvalues --- 0.22115 0.23969 0.25541 0.27962 0.29263 Eigenvalues --- 0.32086 0.32676 0.32988 0.33155 0.33855 Eigenvalues --- 0.34020 0.34263 0.34550 0.35484 0.35674 Eigenvalues --- 0.35738 0.35851 0.36105 0.36478 0.36508 Eigenvalues --- 0.36712 0.36784 0.37426 0.39415 0.40355 Eigenvalues --- 0.41124 0.41956 0.44198 0.44868 0.45142 Eigenvalues --- 0.45914 0.46418 0.49070 0.49873 0.50373 Eigenvalues --- 0.51793 0.52325 0.52346 0.52575 0.68027 Eigenvectors required to have negative eigenvalues: R38 R19 D35 D46 D39 1 0.82562 -0.52165 -0.05398 -0.05342 0.05325 D43 D33 D32 D38 D36 1 0.05200 0.05132 -0.05039 -0.04847 0.04774 RFO step: Lambda0=3.807268054D-06 Lambda=-1.77562986D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06349627 RMS(Int)= 0.02794410 Iteration 2 RMS(Cart)= 0.02573928 RMS(Int)= 0.00343594 Iteration 3 RMS(Cart)= 0.00360410 RMS(Int)= 0.00018060 Iteration 4 RMS(Cart)= 0.00004699 RMS(Int)= 0.00017393 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70304 -0.00019 0.00000 -0.00105 -0.00105 2.70199 R2 2.06693 0.00002 0.00000 0.00010 0.00010 2.06702 R3 2.07807 0.00000 0.00000 0.00013 0.00013 2.07820 R4 2.07797 0.00002 0.00000 0.00021 0.00021 2.07818 R5 2.58697 0.00035 0.00000 0.00128 0.00128 2.58825 R6 2.65262 0.00013 0.00000 -0.00045 -0.00045 2.65216 R7 2.65212 -0.00040 0.00000 -0.00029 -0.00028 2.65183 R8 2.64411 0.00034 0.00000 0.00191 0.00190 2.64602 R9 2.05462 0.00000 0.00000 0.00011 0.00011 2.05473 R10 2.64902 -0.00047 0.00000 -0.00257 -0.00257 2.64644 R11 2.05989 -0.00005 0.00000 -0.00001 -0.00001 2.05988 R12 2.86900 0.00083 0.00000 0.00283 0.00283 2.87183 R13 2.65358 -0.00034 0.00000 -0.00034 -0.00034 2.65324 R14 2.86536 0.00063 0.00000 0.00333 0.00333 2.86868 R15 2.08242 -0.00087 0.00000 -0.00099 -0.00098 2.08144 R16 2.76391 0.00036 0.00000 -0.01049 -0.01052 2.75338 R17 2.75680 0.00090 0.00000 0.00191 0.00191 2.75871 R18 2.07450 -0.00039 0.00000 0.00084 0.00084 2.07534 R19 2.48851 -0.00172 0.00000 -0.02430 -0.02430 2.46421 R20 2.69136 0.00028 0.00000 -0.00066 -0.00066 2.69070 R21 2.69268 0.00027 0.00000 -0.00017 -0.00017 2.69251 R22 2.61590 -0.00014 0.00000 0.00012 0.00012 2.61602 R23 2.05662 -0.00015 0.00000 -0.00032 -0.00032 2.05630 R24 2.66072 0.00009 0.00000 -0.00010 -0.00010 2.66062 R25 2.05433 0.00001 0.00000 0.00001 0.00001 2.05434 R26 2.66200 0.00006 0.00000 -0.00001 -0.00001 2.66199 R27 2.70317 -0.00025 0.00000 -0.00025 -0.00025 2.70292 R28 2.61371 -0.00015 0.00000 -0.00016 -0.00016 2.61355 R29 2.05445 -0.00000 0.00000 -0.00005 -0.00005 2.05440 R30 2.06082 0.00005 0.00000 0.00014 0.00014 2.06096 R31 2.35427 0.00026 0.00000 0.00016 0.00016 2.35443 R32 2.35433 0.00020 0.00000 0.00005 0.00005 2.35438 R33 3.93253 0.00019 0.00000 -0.00641 -0.00639 3.92614 R34 2.63578 0.00002 0.00000 -0.00058 -0.00058 2.63520 R35 2.06199 0.00005 0.00000 0.00018 0.00018 2.06217 R36 2.05955 0.00002 0.00000 0.00006 0.00006 2.05961 R37 1.82734 0.00023 0.00000 0.00041 0.00041 1.82775 R38 2.56872 -0.00184 0.00000 -0.01207 -0.01207 2.55665 R39 1.82608 0.00115 0.00000 0.00260 0.00260 1.82869 A1 1.84551 -0.00000 0.00000 0.00031 0.00031 1.84582 A2 1.93903 0.00003 0.00000 0.00061 0.00061 1.93965 A3 1.93939 -0.00000 0.00000 0.00004 0.00004 1.93943 A4 1.91202 0.00001 0.00000 -0.00008 -0.00008 1.91194 A5 1.91210 -0.00001 0.00000 -0.00032 -0.00032 1.91178 A6 1.91454 -0.00002 0.00000 -0.00055 -0.00055 1.91399 A7 2.06120 0.00020 0.00000 0.00021 0.00021 2.06140 A8 2.17111 0.00039 0.00000 0.00145 0.00145 2.17257 A9 2.02645 -0.00023 0.00000 -0.00143 -0.00143 2.02502 A10 2.08562 -0.00016 0.00000 -0.00002 -0.00002 2.08560 A11 2.08625 0.00013 0.00000 0.00061 0.00061 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2.07779 0.00012 0.00000 0.00016 0.00016 2.07795 A50 2.07851 -0.00000 0.00000 0.00001 0.00001 2.07853 A51 2.12689 -0.00012 0.00000 -0.00017 -0.00017 2.12671 A52 2.12047 0.00027 0.00000 -0.00003 -0.00003 2.12044 A53 2.08601 -0.00013 0.00000 0.00020 0.00020 2.08621 A54 2.07670 -0.00014 0.00000 -0.00017 -0.00018 2.07652 A55 2.09431 -0.00007 0.00000 -0.00045 -0.00045 2.09385 A56 2.07867 0.00001 0.00000 0.00003 0.00003 2.07870 A57 2.11020 0.00006 0.00000 0.00043 0.00043 2.11063 A58 1.88129 -0.00005 0.00000 0.00684 0.00643 1.88772 A59 1.60214 0.00019 0.00000 0.03995 0.04031 1.64245 A60 1.76644 0.00245 0.00000 0.04396 0.04396 1.81041 A61 2.97889 0.00825 0.00000 0.17283 0.17257 3.15146 A62 3.12013 0.00128 0.00000 0.07132 0.07149 3.19162 D1 -3.13953 -0.00002 0.00000 -0.00199 -0.00199 -3.14152 D2 -1.06648 0.00000 0.00000 -0.00157 -0.00157 -1.06805 D3 1.07032 -0.00000 0.00000 -0.00182 -0.00182 1.06850 D4 -0.00158 0.00003 0.00000 0.00352 0.00352 0.00194 D5 3.13637 0.00002 0.00000 0.00424 0.00424 3.14061 D6 -3.13978 -0.00001 0.00000 -0.00102 -0.00102 -3.14080 D7 0.00121 0.00002 0.00000 -0.00052 -0.00052 0.00069 D8 0.00558 -0.00001 0.00000 -0.00176 -0.00176 0.00381 D9 -3.13662 0.00003 0.00000 -0.00126 -0.00126 -3.13788 D10 -3.13946 -0.00003 0.00000 -0.00045 -0.00045 -3.13992 D11 -0.00177 0.00000 0.00000 0.00107 0.00106 -0.00070 D12 -0.00133 -0.00003 0.00000 0.00024 0.00024 -0.00109 D13 3.13637 -0.00000 0.00000 0.00175 0.00175 3.13812 D14 -0.00245 0.00006 0.00000 0.00197 0.00197 -0.00048 D15 -3.13507 0.00005 0.00000 -0.00074 -0.00075 -3.13582 D16 3.13974 0.00003 0.00000 0.00148 0.00148 3.14121 D17 0.00711 0.00002 0.00000 -0.00124 -0.00124 0.00587 D18 -3.12263 0.00006 0.00000 -0.00217 -0.00218 -3.12481 D19 -0.00485 -0.00008 0.00000 -0.00060 -0.00060 -0.00545 D20 0.00986 0.00007 0.00000 0.00060 0.00059 0.01046 D21 3.12765 -0.00007 0.00000 0.00218 0.00218 3.12982 D22 -1.00337 -0.00033 0.00000 -0.09278 -0.09279 -1.09616 D23 -3.12862 -0.00017 0.00000 -0.07723 -0.07728 3.07729 D24 1.11405 -0.00024 0.00000 -0.08332 -0.08325 1.03080 D25 2.16279 -0.00020 0.00000 -0.09453 -0.09454 2.06825 D26 0.03754 -0.00003 0.00000 -0.07897 -0.07903 -0.04149 D27 -2.00297 -0.00010 0.00000 -0.08507 -0.08500 -2.08797 D28 0.00922 0.00004 0.00000 -0.00098 -0.00098 0.00824 D29 -3.13378 0.00001 0.00000 -0.00568 -0.00568 -3.13945 D30 3.12714 -0.00007 0.00000 0.00077 0.00076 3.12791 D31 -0.01585 -0.00011 0.00000 -0.00394 -0.00394 -0.01979 D32 -3.10954 0.00030 0.00000 0.02142 0.02147 -3.08807 D33 0.89301 0.00013 0.00000 0.02726 0.02708 0.92009 D34 -1.06743 0.00089 0.00000 0.04687 0.04696 -1.02047 D35 -1.00337 -0.00030 0.00000 0.00015 0.00022 -1.00316 D36 2.99918 -0.00047 0.00000 0.00599 0.00583 3.00501 D37 1.03874 0.00029 0.00000 0.02559 0.02571 1.06445 D38 1.04655 -0.00059 0.00000 -0.00184 -0.00177 1.04478 D39 -1.23408 -0.00076 0.00000 0.00400 0.00384 -1.23024 D40 3.08866 -0.00000 0.00000 0.02361 0.02372 3.11238 D41 0.97741 -0.00098 0.00000 -0.08506 -0.08506 0.89234 D42 -3.14003 0.00058 0.00000 -0.07449 -0.07449 3.06867 D43 0.50773 0.00031 0.00000 0.01027 0.01040 0.51812 D44 -2.72012 0.00030 0.00000 0.01151 0.01163 -2.70849 D45 2.79141 0.00027 0.00000 0.00250 0.00226 2.79366 D46 -0.43644 0.00025 0.00000 0.00374 0.00349 -0.43295 D47 -1.54577 -0.00042 0.00000 -0.00796 -0.00783 -1.55360 D48 1.50957 -0.00043 0.00000 -0.00672 -0.00660 1.50297 D49 -2.93890 0.00021 0.00000 -0.39919 -0.39857 2.94571 D50 -0.72819 0.00052 0.00000 -0.41685 -0.41590 -1.14409 D51 1.32269 -0.00042 0.00000 -0.41994 -0.42152 0.90117 D52 3.05135 0.00002 0.00000 0.00457 0.00457 3.05592 D53 -0.09448 0.00001 0.00000 0.00793 0.00793 -0.08655 D54 -0.00656 0.00002 0.00000 0.00339 0.00339 -0.00317 D55 3.13080 0.00002 0.00000 0.00675 0.00675 3.13755 D56 -3.05452 -0.00008 0.00000 -0.00487 -0.00487 -3.05939 D57 0.08946 -0.00003 0.00000 -0.00320 -0.00320 0.08626 D58 0.00655 -0.00005 0.00000 -0.00356 -0.00356 0.00299 D59 -3.13265 -0.00000 0.00000 -0.00190 -0.00190 -3.13454 D60 0.00275 0.00002 0.00000 -0.00083 -0.00084 0.00191 D61 3.13962 -0.00004 0.00000 -0.00157 -0.00157 3.13805 D62 -3.13466 0.00002 0.00000 -0.00415 -0.00415 -3.13881 D63 0.00220 -0.00003 0.00000 -0.00489 -0.00489 -0.00268 D64 0.00144 -0.00004 0.00000 -0.00174 -0.00174 -0.00031 D65 3.13796 -0.00006 0.00000 -0.00233 -0.00233 3.13563 D66 -3.13549 0.00002 0.00000 -0.00102 -0.00102 -3.13651 D67 0.00104 -0.00000 0.00000 -0.00160 -0.00160 -0.00057 D68 -0.00147 0.00001 0.00000 0.00159 0.00159 0.00012 D69 3.13332 0.00000 0.00000 0.00160 0.00160 3.13491 D70 -3.13799 0.00003 0.00000 0.00217 0.00217 -3.13582 D71 -0.00321 0.00002 0.00000 0.00218 0.00218 -0.00102 D72 3.13850 0.00006 0.00000 0.00252 0.00252 3.14102 D73 -0.00151 0.00001 0.00000 0.00198 0.00198 0.00047 D74 -0.00814 0.00004 0.00000 0.00193 0.00193 -0.00621 D75 3.13503 -0.00001 0.00000 0.00139 0.00139 3.13643 D76 -0.00269 0.00003 0.00000 0.00116 0.00116 -0.00154 D77 3.13650 -0.00002 0.00000 -0.00052 -0.00051 3.13598 D78 -3.13739 0.00004 0.00000 0.00115 0.00115 -3.13625 D79 0.00180 -0.00001 0.00000 -0.00053 -0.00053 0.00128 D80 -2.15569 0.00012 0.00000 0.06589 0.06569 -2.09000 D81 -0.00625 0.00001 0.00000 0.00117 0.00117 -0.00509 D82 3.13931 -0.00002 0.00000 -0.00037 -0.00037 3.13893 D83 3.13673 0.00005 0.00000 0.00585 0.00585 -3.14061 D84 -0.00089 0.00002 0.00000 0.00430 0.00430 0.00341 Item Value Threshold Converged? Maximum Force 0.008251 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.297720 0.001800 NO RMS Displacement 0.066772 0.001200 NO Predicted change in Energy=-1.413076D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.029183 -0.930835 -0.688863 2 8 0 -6.322201 -0.216342 0.328040 3 6 0 -4.981218 -0.000616 0.151542 4 6 0 -4.247268 -0.431638 -0.964366 5 6 0 -2.876645 -0.155119 -1.038683 6 6 0 -2.210934 0.544898 -0.024765 7 6 0 -0.727872 0.864276 -0.114383 8 6 0 0.149740 -0.373868 -0.149730 9 6 0 1.598168 -0.192412 -0.166694 10 6 0 2.258854 0.917386 0.432650 11 6 0 3.639328 1.006907 0.484279 12 6 0 4.425897 -0.020903 -0.069988 13 6 0 3.812214 -1.135686 -0.674124 14 6 0 2.431763 -1.208706 -0.716572 15 1 0 1.962835 -2.071854 -1.190410 16 1 0 4.427288 -1.921686 -1.105131 17 7 0 5.852599 0.070636 -0.025567 18 8 0 6.533599 -0.847997 -0.520177 19 8 0 6.379426 1.065898 0.507475 20 1 0 4.124219 1.864615 0.943654 21 1 0 1.673214 1.725830 0.865668 22 1 0 -0.172147 -1.066892 -0.938528 23 1 0 -0.473769 1.471700 0.768603 24 6 0 -2.965994 0.972945 1.078851 25 6 0 -4.331246 0.705732 1.175178 26 1 0 -4.908088 1.040254 2.037285 27 1 0 -2.476761 1.522642 1.884652 28 1 0 -2.324160 -0.492978 -1.915495 29 1 0 -4.723597 -0.977915 -1.774888 30 1 0 -8.066547 -0.986192 -0.346434 31 1 0 -6.986929 -0.398127 -1.650039 32 1 0 -6.627528 -1.947261 -0.811138 33 8 0 -0.442818 1.661632 -1.300087 34 1 0 -1.049116 2.415153 -1.309520 35 1 0 -0.111342 -1.036268 0.942739 36 8 0 -0.375895 -1.664525 2.111369 37 1 0 0.040631 -2.531546 2.005425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429831 0.000000 3 C 2.401197 1.369644 0.000000 4 C 2.839744 2.453979 1.403465 0.000000 5 C 4.238830 3.707228 2.422754 1.400212 0.000000 6 C 5.082749 4.196007 2.828983 2.446044 1.400437 7 C 6.577155 5.714892 4.348529 3.845518 2.551611 8 C 7.220651 6.491463 5.153330 4.472208 3.161818 9 C 8.674624 7.935841 6.589869 5.904458 4.559134 10 C 9.536317 8.656257 7.303451 6.789783 5.448710 11 C 10.906339 10.037570 8.685599 8.146557 6.791732 12 C 11.507816 10.757241 9.409745 8.728826 7.367734 13 C 10.843342 10.225258 8.904749 8.095380 6.770174 14 C 9.465066 8.871747 7.560780 6.728647 5.421531 15 H 9.077987 8.624989 7.369582 6.427035 5.207443 16 H 11.506771 10.977873 9.684509 8.802726 7.514826 17 N 12.937666 12.183314 10.835499 10.155832 8.790737 18 O 13.564083 12.899226 11.565477 10.798044 9.449953 19 O 13.609150 12.767445 11.416145 10.832154 9.463421 20 H 11.613700 10.669445 9.328210 8.887919 7.551230 21 H 9.230718 8.245468 6.911734 6.561692 5.278801 22 H 6.862928 6.336465 5.045033 4.124418 2.855813 23 H 7.132309 6.103092 4.781796 4.567841 3.418572 24 C 4.822727 3.638990 2.422571 2.790923 2.400929 25 C 3.664951 2.351971 1.403290 2.424523 2.785338 26 H 3.976948 2.549562 2.155176 3.407793 3.875210 27 H 5.776424 4.498279 3.405333 3.882114 3.394212 28 H 4.881965 4.592854 3.402209 2.146335 1.090041 29 H 2.548998 2.749151 2.175457 1.087315 2.151796 30 H 1.093822 2.022455 3.276979 3.908486 5.301412 31 H 1.099737 2.094685 2.725176 2.824361 4.162601 32 H 1.099726 2.094524 2.725163 2.825991 4.163253 33 O 7.104554 6.383160 5.046521 4.355264 3.048348 34 H 6.880556 6.116518 4.840668 4.295524 3.165361 35 H 7.108429 6.294831 5.041256 4.594400 3.514165 36 O 7.255745 6.374641 5.274326 5.095849 4.295915 37 H 7.733287 6.975631 5.921272 5.622753 4.839886 6 7 8 9 10 6 C 0.000000 7 C 1.519706 0.000000 8 C 2.536243 1.518042 0.000000 9 C 3.882400 2.555345 1.459848 0.000000 10 C 4.508546 3.036874 2.540643 1.423859 0.000000 11 C 5.890514 4.410349 3.806013 2.455295 1.384337 12 C 6.661059 5.229422 4.291441 2.834576 2.414354 13 C 6.286839 4.992549 3.777443 2.459523 2.802317 14 C 5.010825 3.826641 2.495174 1.424815 2.422989 15 H 5.062260 4.125360 2.693230 2.171008 3.414309 16 H 7.163604 5.942966 4.648220 3.446008 3.889371 17 N 8.077468 6.628752 5.721503 4.264891 3.720477 18 O 8.868621 7.471647 6.412151 4.991315 4.722065 19 O 8.622587 7.137300 6.427584 4.989818 4.123926 20 H 6.543214 5.065857 4.690712 3.441681 2.153591 21 H 4.156210 2.732763 2.785811 2.179693 1.088146 22 H 2.754901 2.171970 1.098224 2.120013 3.424508 23 H 2.122766 1.101452 2.153653 2.817263 2.808445 24 C 1.404032 2.538662 3.609863 4.872475 5.264950 25 C 2.441608 3.830458 4.795847 6.145342 6.635176 26 H 3.431044 4.704768 5.688971 6.979136 7.345407 27 H 2.161601 2.736457 3.825436 4.873856 4.990060 28 H 2.159831 2.763020 3.041758 4.305032 5.339188 29 H 3.419849 4.702847 5.172565 6.570237 7.564392 30 H 6.061015 7.571936 8.241419 9.698922 10.528271 31 H 5.132342 6.567168 7.292706 8.714730 9.568316 32 H 5.131816 6.572377 6.988875 8.435453 9.419182 33 O 2.449444 1.457026 2.411992 2.981221 3.294740 34 H 2.549170 1.984129 3.249770 3.887616 4.027546 35 H 2.800792 2.260461 1.304003 2.205755 3.113645 36 O 3.579383 3.387136 2.656060 3.354640 4.052933 37 H 4.319228 4.076247 3.051585 3.551840 4.391955 11 12 13 14 15 11 C 0.000000 12 C 1.407940 0.000000 13 C 2.441822 1.408662 0.000000 14 C 2.794494 2.409464 1.383032 0.000000 15 H 3.885097 3.395352 2.136156 1.090615 0.000000 16 H 3.423998 2.164370 1.087142 2.154400 2.470496 17 N 2.456646 1.430325 2.457440 3.717031 4.591011 18 O 3.581397 2.308498 2.740875 4.122346 4.779008 19 O 2.740831 2.308869 3.582419 4.717643 5.677550 20 H 1.087109 2.161864 3.422917 3.881501 4.972081 21 H 2.127889 3.391724 3.890316 3.419120 4.328249 22 H 4.566439 4.794837 3.993717 2.617198 2.373087 23 H 4.149029 5.190167 5.220113 4.222847 4.725627 24 C 6.632115 7.546364 7.311864 6.092530 6.222033 25 C 8.006129 8.875020 8.551414 7.278879 7.275057 26 H 8.687420 9.627560 9.387764 8.155670 8.204438 27 H 6.295520 7.338245 7.291451 6.190334 6.487405 28 H 6.600891 7.013702 6.293581 4.956661 4.625681 29 H 8.887175 9.356057 8.607941 7.236884 6.800493 30 H 11.903362 12.532731 11.884220 10.507189 10.123214 31 H 10.929171 11.527855 10.868206 9.499482 9.116518 32 H 10.761670 11.244481 10.472136 9.089838 8.599634 33 O 4.502948 5.296079 5.130508 4.103967 4.442759 34 H 5.213672 6.119360 6.053488 5.059689 5.405484 35 H 4.295612 4.758479 4.244811 3.041452 3.150392 36 O 5.089793 5.524221 5.057559 4.010980 4.066610 37 H 5.271163 5.462712 4.832520 3.857031 3.757599 16 17 18 19 20 16 H 0.000000 17 N 2.676998 0.000000 18 O 2.435472 1.245908 0.000000 19 O 3.916248 1.245884 2.177804 0.000000 20 H 4.315721 2.673021 3.912311 2.431904 0.000000 21 H 4.977283 4.582709 5.671727 4.765736 2.456169 22 H 4.681157 6.198793 6.722348 7.040087 5.531284 23 H 6.248705 6.528140 7.493007 6.870164 4.618065 24 C 8.234639 8.933167 9.803825 9.363332 7.147340 25 C 9.424174 10.274036 11.105546 10.737506 8.537652 26 H 10.285772 10.999449 11.875112 11.390739 9.135544 27 H 8.274545 8.668073 9.622355 8.974256 6.676478 28 H 6.948377 8.411235 8.974009 9.168058 7.437376 29 H 9.223773 10.771050 11.327650 11.517964 9.682681 30 H 12.551760 13.962895 14.601833 14.615963 12.585952 31 H 11.528335 12.950371 13.575111 13.618285 11.632061 32 H 11.058754 12.666593 13.210158 13.416360 11.541653 33 O 6.049471 6.617245 7.454991 7.082739 5.092485 34 H 6.988630 7.401281 8.292694 7.765642 5.669504 35 H 5.057361 6.142592 6.806674 6.836566 5.133722 36 O 5.786412 6.809656 7.438605 7.460700 5.836900 37 H 5.412047 6.683955 7.167401 7.440819 6.093380 21 22 23 24 25 21 H 0.000000 22 H 3.802602 0.000000 23 H 2.164150 3.074039 0.000000 24 C 4.704736 4.004538 2.560506 0.000000 25 C 6.098355 4.990796 3.953749 1.394487 0.000000 26 H 6.719839 5.977010 4.632373 2.166761 1.089898 27 H 4.278073 4.470713 2.293498 1.091252 2.147046 28 H 5.351353 2.432077 3.806349 3.395142 3.875250 29 H 7.429804 4.628511 5.525486 3.877996 3.419284 30 H 10.182691 7.916984 8.058214 5.646706 4.373830 31 H 9.264883 6.884384 7.194951 5.049217 4.031502 32 H 9.230688 6.516381 7.214819 5.050395 4.031964 33 O 3.028566 2.765651 2.077622 3.535541 4.707500 34 H 3.552139 3.609895 2.353662 3.385070 4.457378 35 H 3.289342 1.882498 2.539996 3.493494 4.571234 36 O 4.152725 3.114570 3.412990 3.838092 4.705249 37 H 4.699960 3.295049 4.221411 4.709542 5.502962 26 27 28 29 30 26 H 0.000000 27 H 2.483414 0.000000 28 H 4.965073 4.304316 0.000000 29 H 4.317372 4.969235 2.451986 0.000000 30 H 4.445724 6.520560 5.973292 3.635362 0.000000 31 H 4.470668 6.043592 4.671283 2.339746 1.791865 32 H 4.471602 6.044532 4.674775 2.343800 1.791753 33 O 5.609170 3.781376 2.925836 5.051506 8.126602 34 H 5.289906 3.610745 3.232672 5.023076 7.857545 35 H 5.340294 3.609768 3.655301 5.353672 8.059141 36 O 5.278455 3.824012 4.624272 5.871707 8.102287 37 H 6.103162 4.773708 5.012147 6.277134 8.581707 31 32 33 34 35 31 H 0.000000 32 H 1.797982 0.000000 33 O 6.869531 7.177312 0.000000 34 H 6.579371 7.099135 0.967202 0.000000 35 H 7.375867 6.809307 3.524033 4.226629 0.000000 36 O 7.710883 6.906801 4.765063 5.366514 1.352919 37 H 8.203688 7.262146 5.361238 6.053614 1.840721 36 37 36 O 0.000000 37 H 0.967700 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.009426 -0.974589 -0.472451 2 8 0 -6.292477 -0.057154 0.357437 3 6 0 -4.948890 0.095526 0.139753 4 6 0 -4.221373 -0.586963 -0.847487 5 6 0 -2.847284 -0.352274 -0.979383 6 6 0 -2.171795 0.550920 -0.149214 7 6 0 -0.684725 0.822418 -0.305474 8 6 0 0.176532 -0.402683 -0.056840 9 6 0 1.627206 -0.248559 -0.111123 10 6 0 2.302789 0.959664 0.222281 11 6 0 3.684352 1.040707 0.255506 12 6 0 4.457005 -0.096160 -0.049188 13 6 0 3.828354 -1.310932 -0.386017 14 6 0 2.447036 -1.373822 -0.414044 15 1 0 1.966514 -2.315847 -0.680740 16 1 0 4.432780 -2.182127 -0.625949 17 7 0 5.884814 -0.015386 -0.023332 18 8 0 6.553378 -1.031029 -0.294952 19 8 0 6.425002 1.067983 0.271177 20 1 0 4.180755 1.973945 0.509388 21 1 0 1.728090 1.852791 0.459148 22 1 0 -0.154929 -1.252420 -0.668538 23 1 0 -0.422106 1.611050 0.417221 24 6 0 -2.920467 1.227993 0.826679 25 6 0 -4.289048 1.007294 0.977912 26 1 0 -4.860899 1.536175 1.740243 27 1 0 -2.423546 1.939851 1.487859 28 1 0 -2.299841 -0.887428 -1.755337 29 1 0 -4.705349 -1.296729 -1.514010 30 1 0 -8.047210 -0.937366 -0.128843 31 1 0 -6.960793 -0.674515 -1.529339 32 1 0 -6.621230 -1.997349 -0.359917 33 8 0 -0.389980 1.326113 -1.640518 34 1 0 -0.986337 2.065606 -1.822141 35 1 0 -0.092530 -0.796425 1.156831 36 8 0 -0.364565 -1.139588 2.436920 37 1 0 0.040473 -2.013342 2.531487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0601692 0.0958794 0.0951133 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.7685526112 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.21D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000965 -0.001478 -0.000142 Ang= -0.20 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1404 964. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 252. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2831 2643. Error on total polarization charges = 0.02658 SCF Done: E(RB3LYP) = -1012.24761857 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0062 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 -0.000039823 -0.000079595 -0.000092321 2 8 0.000204385 0.000099012 -0.000052388 3 6 -0.000132863 -0.000110959 -0.000002555 4 6 0.000063145 -0.000154692 -0.000062615 5 6 -0.000061766 0.000004336 -0.000184569 6 6 0.000137950 0.001011116 -0.000171928 7 6 0.000673543 -0.001407463 0.001310119 8 6 -0.000741690 0.000062833 -0.000441447 9 6 -0.000058517 -0.000494425 -0.000066257 10 6 -0.000096449 -0.000000403 0.000136883 11 6 0.000041331 -0.000032179 -0.000040677 12 6 -0.000076216 0.000010316 -0.000029259 13 6 0.000022484 0.000024516 0.000001279 14 6 -0.000065513 0.000019542 -0.000027642 15 1 0.000002382 -0.000014043 0.000009086 16 1 -0.000002271 -0.000016752 -0.000001287 17 7 0.000109384 0.000001661 -0.000002926 18 8 -0.000027051 0.000038276 0.000013336 19 8 -0.000046584 -0.000038516 -0.000000296 20 1 0.000004824 -0.000016858 0.000022399 21 1 -0.000208072 0.000087284 -0.000119012 22 1 -0.000188677 0.000108173 -0.000541874 23 1 0.000175231 -0.000017743 0.000060137 24 6 -0.000357424 -0.000069520 0.000056107 25 6 0.000157577 -0.000077415 0.000136183 26 1 -0.000010456 0.000021266 -0.000019265 27 1 -0.000088763 0.000210870 -0.000194463 28 1 -0.000033432 0.000043245 -0.000145919 29 1 -0.000021475 0.000021330 0.000008272 30 1 0.000006214 0.000007190 0.000001084 31 1 0.000006277 0.000006854 0.000017054 32 1 0.000002750 0.000015273 -0.000002325 33 8 -0.000598301 0.000855851 -0.001766675 34 1 -0.000036870 0.000075232 0.000329983 35 1 0.001713651 0.000979983 0.001787474 36 8 -0.000277273 -0.001707213 -0.000044577 37 1 -0.000151643 0.000533616 0.000120880 ------------------------------------------------------------------- Cartesian Forces: Max 0.001787474 RMS 0.000444556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360914 RMS 0.000367165 Search for a saddle point. Step number 29 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06085 -0.00021 0.00190 0.00318 0.00421 Eigenvalues --- 0.00439 0.00440 0.00746 0.01351 0.01442 Eigenvalues --- 0.01583 0.01704 0.01755 0.01797 0.01838 Eigenvalues --- 0.01995 0.02053 0.02097 0.02143 0.02271 Eigenvalues --- 0.02308 0.02389 0.02419 0.02538 0.02721 Eigenvalues --- 0.02790 0.02807 0.02854 0.03221 0.04060 Eigenvalues --- 0.04627 0.04979 0.05671 0.05968 0.06860 Eigenvalues --- 0.07543 0.07725 0.08309 0.08406 0.08881 Eigenvalues --- 0.10785 0.10796 0.11075 0.11345 0.11359 Eigenvalues --- 0.11686 0.11738 0.12195 0.12448 0.12553 Eigenvalues --- 0.12741 0.14352 0.15063 0.16632 0.17314 Eigenvalues --- 0.17706 0.18074 0.18089 0.18409 0.18837 Eigenvalues --- 0.19412 0.19762 0.20881 0.21535 0.21853 Eigenvalues --- 0.22114 0.23963 0.25540 0.27963 0.29264 Eigenvalues --- 0.32086 0.32677 0.32989 0.33155 0.33922 Eigenvalues --- 0.34024 0.34264 0.34550 0.35485 0.35675 Eigenvalues --- 0.35738 0.35851 0.36105 0.36478 0.36509 Eigenvalues --- 0.36712 0.36784 0.37426 0.39415 0.40356 Eigenvalues --- 0.41126 0.41957 0.44198 0.44869 0.45147 Eigenvalues --- 0.45915 0.46418 0.49070 0.49873 0.50371 Eigenvalues --- 0.51793 0.52326 0.52349 0.52576 0.68027 Eigenvectors required to have negative eigenvalues: R38 R19 D35 D46 D43 1 0.82575 -0.52151 -0.05418 -0.05389 0.05279 D39 D32 D33 D38 D36 1 0.05265 -0.05072 0.05047 -0.04854 0.04700 RFO step: Lambda0=6.874573760D-07 Lambda=-3.23371483D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04161071 RMS(Int)= 0.02964365 Iteration 2 RMS(Cart)= 0.02585436 RMS(Int)= 0.00479408 Iteration 3 RMS(Cart)= 0.00481736 RMS(Int)= 0.00010388 Iteration 4 RMS(Cart)= 0.00009466 RMS(Int)= 0.00003480 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70199 0.00010 0.00000 0.00044 0.00044 2.70243 R2 2.06702 -0.00001 0.00000 -0.00004 -0.00004 2.06699 R3 2.07820 -0.00001 0.00000 -0.00007 -0.00007 2.07813 R4 2.07818 -0.00001 0.00000 -0.00010 -0.00010 2.07808 R5 2.58825 -0.00020 0.00000 -0.00053 -0.00053 2.58772 R6 2.65216 -0.00010 0.00000 0.00014 0.00014 2.65230 R7 2.65183 0.00017 0.00000 0.00035 0.00035 2.65218 R8 2.64602 -0.00018 0.00000 -0.00082 -0.00082 2.64520 R9 2.05473 -0.00001 0.00000 -0.00004 -0.00004 2.05469 R10 2.64644 0.00028 0.00000 0.00151 0.00151 2.64795 R11 2.05988 0.00009 0.00000 0.00029 0.00029 2.06017 R12 2.87183 -0.00008 0.00000 -0.00279 -0.00279 2.86904 R13 2.65324 0.00012 0.00000 -0.00027 -0.00027 2.65296 R14 2.86868 0.00033 0.00000 -0.00198 -0.00198 2.86670 R15 2.08144 -0.00034 0.00000 -0.00109 -0.00108 2.08036 R16 2.75338 0.00112 0.00000 0.01800 0.01798 2.77136 R17 2.75871 -0.00045 0.00000 -0.00005 -0.00005 2.75867 R18 2.07534 0.00038 0.00000 0.00100 0.00100 2.07634 R19 2.46421 0.00140 0.00000 0.01165 0.01165 2.47586 R20 2.69070 -0.00014 0.00000 -0.00012 -0.00012 2.69058 R21 2.69251 -0.00007 0.00000 -0.00049 -0.00049 2.69203 R22 2.61602 0.00001 0.00000 -0.00016 -0.00016 2.61586 R23 2.05630 0.00013 0.00000 0.00026 0.00026 2.05656 R24 2.66062 0.00002 0.00000 0.00016 0.00016 2.66078 R25 2.05434 -0.00000 0.00000 0.00001 0.00001 2.05435 R26 2.66199 0.00003 0.00000 0.00006 0.00006 2.66204 R27 2.70292 0.00004 0.00000 0.00003 0.00003 2.70295 R28 2.61355 0.00001 0.00000 0.00000 0.00000 2.61355 R29 2.05440 0.00001 0.00000 0.00007 0.00007 2.05447 R30 2.06096 0.00001 0.00000 0.00004 0.00004 2.06100 R31 2.35443 -0.00005 0.00000 -0.00006 -0.00006 2.35436 R32 2.35438 -0.00005 0.00000 -0.00006 -0.00006 2.35432 R33 3.92614 0.00053 0.00000 0.01566 0.01567 3.94181 R34 2.63520 -0.00001 0.00000 -0.00009 -0.00009 2.63511 R35 2.06217 -0.00008 0.00000 -0.00006 -0.00006 2.06211 R36 2.05961 -0.00000 0.00000 0.00003 0.00003 2.05964 R37 1.82775 0.00008 0.00000 0.00029 0.00029 1.82804 R38 2.55665 0.00070 0.00000 0.01269 0.01269 2.56934 R39 1.82869 -0.00056 0.00000 -0.00032 -0.00032 1.82836 A1 1.84582 -0.00000 0.00000 -0.00011 -0.00011 1.84571 A2 1.93965 -0.00003 0.00000 -0.00042 -0.00042 1.93923 A3 1.93943 0.00001 0.00000 0.00002 0.00002 1.93945 A4 1.91194 0.00000 0.00000 0.00015 0.00015 1.91209 A5 1.91178 0.00001 0.00000 0.00024 0.00024 1.91202 A6 1.91399 0.00001 0.00000 0.00012 0.00012 1.91411 A7 2.06140 -0.00009 0.00000 -0.00013 -0.00013 2.06128 A8 2.17257 -0.00020 0.00000 -0.00072 -0.00073 2.17184 A9 2.02502 0.00012 0.00000 0.00053 0.00053 2.02555 A10 2.08560 0.00007 0.00000 0.00019 0.00019 2.08578 A11 2.08685 -0.00007 0.00000 -0.00058 -0.00058 2.08628 A12 2.11519 0.00001 0.00000 -0.00005 -0.00005 2.11514 A13 2.08114 0.00006 0.00000 0.00063 0.00062 2.08176 A14 2.12422 0.00012 0.00000 0.00055 0.00055 2.12477 A15 2.06874 -0.00013 0.00000 -0.00111 -0.00111 2.06763 A16 2.09021 0.00001 0.00000 0.00054 0.00054 2.09075 A17 2.12498 -0.00100 0.00000 -0.00635 -0.00635 2.11863 A18 2.05538 -0.00007 0.00000 -0.00020 -0.00020 2.05518 A19 2.10261 0.00107 0.00000 0.00658 0.00658 2.10919 A20 1.97593 0.00053 0.00000 0.00689 0.00686 1.98279 A21 1.86895 0.00049 0.00000 0.00797 0.00798 1.87693 A22 1.93256 -0.00148 0.00000 -0.01979 -0.01975 1.91280 A23 1.91250 -0.00032 0.00000 0.00049 0.00040 1.91290 A24 1.89051 0.00089 0.00000 0.00360 0.00360 1.89411 A25 2.06291 -0.00030 0.00000 -0.00392 -0.00396 2.05895 A26 1.94117 -0.00033 0.00000 -0.00526 -0.00524 1.93594 A27 1.85361 0.00130 0.00000 0.01975 0.01976 1.87337 A28 1.94002 0.00029 0.00000 -0.00159 -0.00167 1.93835 A29 1.84577 -0.00100 0.00000 -0.01632 -0.01630 1.82948 A30 1.79517 0.00012 0.00000 0.01024 0.01019 1.80537 A31 2.15600 -0.00050 0.00000 -0.00270 -0.00270 2.15330 A32 2.09013 0.00030 0.00000 0.00168 0.00168 2.09181 A33 2.03413 0.00020 0.00000 0.00123 0.00123 2.03535 A34 2.12801 -0.00009 0.00000 -0.00059 -0.00059 2.12741 A35 2.09077 -0.00013 0.00000 -0.00184 -0.00185 2.08892 A36 2.06441 0.00021 0.00000 0.00243 0.00242 2.06683 A37 2.08888 -0.00002 0.00000 -0.00023 -0.00023 2.08866 A38 2.10781 0.00002 0.00000 0.00044 0.00044 2.10825 A39 2.08648 0.00001 0.00000 -0.00023 -0.00023 2.08625 A40 2.09805 0.00004 0.00000 0.00036 0.00036 2.09842 A41 2.09244 -0.00006 0.00000 -0.00038 -0.00038 2.09205 A42 2.09268 0.00001 0.00000 0.00001 0.00001 2.09269 A43 2.08263 -0.00002 0.00000 0.00007 0.00007 2.08271 A44 2.08945 0.00002 0.00000 0.00006 0.00006 2.08952 A45 2.11108 0.00000 0.00000 -0.00013 -0.00013 2.11095 A46 2.13466 -0.00011 0.00000 -0.00085 -0.00085 2.13381 A47 2.07217 0.00006 0.00000 0.00062 0.00062 2.07279 A48 2.07634 0.00005 0.00000 0.00024 0.00024 2.07658 A49 2.07795 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1.03080 0.00042 0.00000 0.02009 0.02009 1.05089 D25 2.06825 0.00003 0.00000 0.02335 0.02337 2.09163 D26 -0.04149 -0.00022 0.00000 0.01306 0.01304 -0.02845 D27 -2.08797 0.00046 0.00000 0.01829 0.01829 -2.06968 D28 0.00824 0.00010 0.00000 0.00481 0.00481 0.01305 D29 -3.13945 0.00019 0.00000 0.00758 0.00757 -3.13188 D30 3.12791 0.00005 0.00000 0.00645 0.00645 3.13436 D31 -0.01979 0.00014 0.00000 0.00922 0.00922 -0.01057 D32 -3.08807 -0.00058 0.00000 -0.01395 -0.01394 -3.10201 D33 0.92009 -0.00039 0.00000 -0.00236 -0.00235 0.91774 D34 -1.02047 -0.00107 0.00000 -0.02234 -0.02239 -1.04286 D35 -1.00316 0.00015 0.00000 0.00099 0.00103 -1.00213 D36 3.00501 0.00034 0.00000 0.01257 0.01261 3.01762 D37 1.06445 -0.00034 0.00000 -0.00740 -0.00742 1.05702 D38 1.04478 0.00031 0.00000 0.00412 0.00413 1.04891 D39 -1.23024 0.00051 0.00000 0.01570 0.01571 -1.21453 D40 3.11238 -0.00017 0.00000 -0.00427 -0.00432 3.10806 D41 0.89234 -0.00007 0.00000 0.05694 0.05689 0.94923 D42 3.06867 0.00022 0.00000 0.05494 0.05490 3.12357 D43 0.51812 0.00035 0.00000 -0.01064 -0.01064 0.50748 D44 -2.70849 0.00036 0.00000 -0.00757 -0.00758 -2.71607 D45 2.79366 -0.00012 0.00000 -0.02389 -0.02387 2.76980 D46 -0.43295 -0.00012 0.00000 -0.02083 -0.02081 -0.45376 D47 -1.55360 -0.00037 0.00000 -0.02122 -0.02123 -1.57483 D48 1.50297 -0.00037 0.00000 -0.01816 -0.01817 1.48480 D49 2.94571 -0.00010 0.00000 -0.43151 -0.43164 2.51407 D50 -1.14409 0.00035 0.00000 -0.42050 -0.42052 -1.56461 D51 0.90117 -0.00005 0.00000 -0.43358 -0.43344 0.46774 D52 3.05592 -0.00001 0.00000 0.00036 0.00035 3.05627 D53 -0.08655 -0.00006 0.00000 -0.00501 -0.00500 -0.09155 D54 -0.00317 -0.00002 0.00000 -0.00264 -0.00265 -0.00582 D55 3.13755 -0.00007 0.00000 -0.00800 -0.00800 3.12955 D56 -3.05939 0.00004 0.00000 -0.00149 -0.00150 -3.06089 D57 0.08626 0.00002 0.00000 -0.00170 -0.00171 0.08456 D58 0.00299 0.00001 0.00000 0.00117 0.00117 0.00416 D59 -3.13454 -0.00001 0.00000 0.00096 0.00096 -3.13358 D60 0.00191 0.00001 0.00000 0.00182 0.00182 0.00374 D61 3.13805 0.00001 0.00000 -0.00003 -0.00003 3.13802 D62 -3.13881 0.00006 0.00000 0.00711 0.00711 -3.13170 D63 -0.00268 0.00006 0.00000 0.00526 0.00526 0.00258 D64 -0.00031 0.00001 0.00000 0.00056 0.00056 0.00025 D65 3.13563 0.00001 0.00000 -0.00088 -0.00088 3.13475 D66 -3.13651 0.00001 0.00000 0.00239 0.00239 -3.13412 D67 -0.00057 0.00001 0.00000 0.00095 0.00095 0.00038 D68 0.00012 -0.00001 0.00000 -0.00199 -0.00199 -0.00187 D69 3.13491 0.00001 0.00000 -0.00072 -0.00072 3.13420 D70 -3.13582 -0.00002 0.00000 -0.00055 -0.00055 -3.13637 D71 -0.00102 0.00000 0.00000 0.00072 0.00072 -0.00030 D72 3.14102 0.00000 0.00000 0.00824 0.00824 -3.13392 D73 0.00047 0.00002 0.00000 0.00835 0.00835 0.00882 D74 -0.00621 0.00001 0.00000 0.00681 0.00681 0.00060 D75 3.13643 0.00002 0.00000 0.00691 0.00691 -3.13985 D76 -0.00154 0.00000 0.00000 0.00109 0.00109 -0.00045 D77 3.13598 0.00003 0.00000 0.00130 0.00130 3.13729 D78 -3.13625 -0.00002 0.00000 -0.00020 -0.00020 -3.13644 D79 0.00128 0.00001 0.00000 0.00001 0.00001 0.00129 D80 -2.09000 -0.00007 0.00000 -0.04271 -0.04291 -2.13291 D81 -0.00509 -0.00005 0.00000 -0.00204 -0.00204 -0.00712 D82 3.13893 0.00002 0.00000 0.00091 0.00091 3.13984 D83 -3.14061 -0.00014 0.00000 -0.00479 -0.00479 3.13779 D84 0.00341 -0.00006 0.00000 -0.00185 -0.00185 0.00156 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.572291 0.001800 NO RMS Displacement 0.060395 0.001200 NO Predicted change in Energy=-2.285992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.014481 -0.937164 -0.693230 2 8 0 -6.319115 -0.202296 0.317471 3 6 0 -4.976426 0.009839 0.152136 4 6 0 -4.230523 -0.444203 -0.946679 5 6 0 -2.859847 -0.167824 -1.011815 6 6 0 -2.204513 0.552927 -0.004583 7 6 0 -0.720027 0.859619 -0.089822 8 6 0 0.155175 -0.378979 -0.123950 9 6 0 1.602869 -0.193711 -0.154681 10 6 0 2.261143 0.929715 0.421319 11 6 0 3.641378 1.026760 0.462393 12 6 0 4.429191 -0.005838 -0.081320 13 6 0 3.817280 -1.132572 -0.664803 14 6 0 2.436991 -1.214038 -0.695552 15 1 0 1.969236 -2.086999 -1.152308 16 1 0 4.433507 -1.921778 -1.088328 17 7 0 5.855664 0.094048 -0.048653 18 8 0 6.538242 -0.824368 -0.541405 19 8 0 6.380694 1.096335 0.472801 20 1 0 4.125413 1.894411 0.903652 21 1 0 1.672003 1.743809 0.839083 22 1 0 -0.171491 -1.068551 -0.914545 23 1 0 -0.457276 1.473482 0.785434 24 6 0 -2.972227 1.006717 1.079664 25 6 0 -4.338113 0.739816 1.166745 26 1 0 -4.925349 1.095085 2.013413 27 1 0 -2.493233 1.578788 1.875944 28 1 0 -2.299228 -0.520456 -1.877774 29 1 0 -4.698507 -1.005893 -1.751477 30 1 0 -8.055672 -0.985823 -0.361636 31 1 0 -6.960994 -0.423327 -1.664028 32 1 0 -6.611361 -1.955623 -0.790775 33 8 0 -0.450200 1.654081 -1.292637 34 1 0 -1.027418 2.429765 -1.262448 35 1 0 -0.073617 -1.049161 0.978345 36 8 0 -0.318434 -1.749052 2.118007 37 1 0 -0.262212 -2.676402 1.847871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430063 0.000000 3 C 2.401068 1.369362 0.000000 4 C 2.838604 2.453327 1.403538 0.000000 5 C 4.237259 3.706039 2.422035 1.399778 0.000000 6 C 5.082361 4.195716 2.828959 2.446738 1.401235 7 C 6.573635 5.713435 4.347137 3.841579 2.546475 8 C 7.213849 6.491726 5.153710 4.462676 3.150119 9 C 8.666110 7.936046 6.589589 5.892237 4.544357 10 C 9.527048 8.655233 7.300756 6.775012 5.429825 11 C 10.896779 10.037082 8.683141 8.131177 6.772462 12 C 11.497801 10.757496 9.408527 8.713877 7.349975 13 C 10.833561 10.226279 8.905154 8.082106 6.755382 14 C 9.455527 8.872386 7.561428 6.716505 5.408427 15 H 9.068630 8.626072 7.371603 6.417014 5.198367 16 H 11.497043 10.979607 9.685904 8.790261 7.501681 17 N 12.927471 12.183888 10.834278 10.140381 8.772479 18 O 13.554042 12.901018 11.565659 10.783091 9.432730 19 O 13.598730 12.766978 11.413478 10.816011 9.444034 20 H 11.604529 10.669019 9.325227 8.872119 7.530981 21 H 9.219035 8.241200 6.905082 6.543405 5.255267 22 H 6.847829 6.329419 5.038664 4.106895 2.836905 23 H 7.141050 6.114604 4.792289 4.573305 3.419990 24 C 4.823033 3.639274 2.422991 2.791870 2.401345 25 C 3.665339 2.352278 1.403474 2.424878 2.784816 26 H 3.977490 2.549903 2.155162 3.407981 3.874693 27 H 5.776881 4.498720 3.405784 3.883023 3.394733 28 H 4.879590 4.591276 3.401343 2.145379 1.090196 29 H 2.547223 2.748215 2.175475 1.087293 2.151774 30 H 1.093802 2.022556 3.276746 3.907352 5.299855 31 H 1.099699 2.094564 2.724811 2.823208 4.160538 32 H 1.099672 2.094701 2.724910 2.824374 4.161603 33 O 7.082628 6.362606 5.027685 4.337432 3.033907 34 H 6.892397 6.117675 4.842701 4.315006 3.188742 35 H 7.140189 6.337206 5.083467 4.620774 3.535614 36 O 7.307480 6.453105 5.353059 5.138031 4.330687 37 H 7.421272 6.719330 5.684648 5.342257 4.606352 6 7 8 9 10 6 C 0.000000 7 C 1.518230 0.000000 8 C 2.539847 1.516993 0.000000 9 C 3.882802 2.551383 1.459824 0.000000 10 C 4.501715 3.025484 2.538720 1.423794 0.000000 11 C 5.883623 4.399402 3.804407 2.454761 1.384252 12 C 6.657637 5.221450 4.290486 2.833510 2.414195 13 C 6.287988 4.988646 3.777756 2.458720 2.802544 14 C 5.014296 3.825405 2.496144 1.424559 2.423634 15 H 5.070174 4.128386 2.695491 2.171180 3.414978 16 H 7.166727 5.940715 4.649127 3.445348 3.889629 17 N 8.073349 6.620235 5.720577 4.263838 3.720188 18 O 8.866841 7.464731 6.412190 4.990510 4.721993 19 O 8.615624 7.126909 6.425710 4.988544 4.123241 20 H 6.533945 5.053324 4.689036 3.441446 2.153784 21 H 4.142143 2.714124 2.781084 2.178608 1.088283 22 H 2.755068 2.167694 1.098754 2.119219 3.419840 23 H 2.127060 1.100882 2.152600 2.812036 2.796080 24 C 1.403888 2.541995 3.626221 4.888367 5.275178 25 C 2.441145 3.831952 4.806998 6.157346 6.643937 26 H 3.430626 4.707842 5.705516 6.998518 7.362593 27 H 2.161512 2.743301 3.853114 4.903391 5.014112 28 H 2.161010 2.755949 3.019936 4.278104 5.309031 29 H 3.420755 4.697822 5.157528 6.551086 7.543497 30 H 6.060636 7.569097 8.236672 9.693177 10.522309 31 H 5.131368 6.563059 7.281049 8.698885 9.551293 32 H 5.131396 6.566942 6.979718 8.425112 9.408276 33 O 2.439105 1.466540 2.421908 2.987368 3.288423 34 H 2.547606 1.983658 3.253267 3.876620 3.987462 35 H 2.841399 2.280848 1.310169 2.196849 3.110841 36 O 3.655378 3.441068 2.669790 3.357916 4.087635 37 H 4.199129 4.058040 3.056214 3.694928 4.626711 11 12 13 14 15 11 C 0.000000 12 C 1.408024 0.000000 13 C 2.442177 1.408693 0.000000 14 C 2.795096 2.409541 1.383033 0.000000 15 H 3.885720 3.395530 2.136319 1.090634 0.000000 16 H 3.424337 2.164466 1.087178 2.154355 2.470632 17 N 2.456457 1.430339 2.457488 3.717108 4.591225 18 O 3.581355 2.308628 2.741140 4.122604 4.779461 19 O 2.740220 2.308722 3.582354 4.717591 5.677637 20 H 1.087114 2.161804 3.423101 3.882097 4.972695 21 H 2.129434 3.392711 3.890688 3.418942 4.327710 22 H 4.563360 4.794778 3.997094 2.621698 2.382536 23 H 4.135563 5.178534 5.212153 4.218159 4.724387 24 C 6.642379 7.560036 7.329197 6.110874 6.242662 25 C 8.015655 8.887029 8.565678 7.292992 7.290511 26 H 8.706270 9.649216 9.411103 8.177689 8.226953 27 H 6.319518 7.366266 7.323213 6.222505 6.520885 28 H 6.569708 6.983102 6.265594 4.930566 4.604362 29 H 8.864907 9.332974 8.585775 7.216206 6.781341 30 H 11.897500 12.526403 11.877729 10.500456 10.116152 31 H 10.910303 11.507197 10.847704 9.480786 9.098279 32 H 10.750985 11.233823 10.461827 9.079189 8.589214 33 O 4.496073 5.294438 5.135270 4.113209 4.457470 34 H 5.171185 6.091126 6.043056 5.059723 5.421552 35 H 4.286822 4.742014 4.224450 3.021964 3.128904 36 O 5.111390 5.515050 5.022769 3.974257 4.005322 37 H 5.556165 5.732622 5.033806 3.986628 3.785212 16 17 18 19 20 16 H 0.000000 17 N 2.677128 0.000000 18 O 2.435845 1.245875 0.000000 19 O 3.916334 1.245852 2.177736 0.000000 20 H 4.315809 2.672444 3.911737 2.430813 0.000000 21 H 4.977684 4.583972 5.672879 4.767091 2.458876 22 H 4.686598 6.199032 6.724534 7.038649 5.527057 23 H 6.241677 6.515501 7.481837 6.855495 4.603498 24 C 8.253555 8.946381 9.819865 9.373017 7.155101 25 C 9.439849 10.286268 11.120231 10.747163 8.545969 26 H 10.310696 11.021998 11.900643 11.410526 9.153512 27 H 8.307863 8.695551 9.653303 8.997119 6.697122 28 H 6.922185 8.380070 8.943105 9.136754 7.405669 29 H 9.201754 10.747093 11.303174 11.494149 9.660385 30 H 12.545266 13.956696 14.595914 14.609598 12.580761 31 H 11.507017 12.928413 13.551771 13.596914 11.613497 32 H 11.048926 12.656169 13.200529 13.405393 11.531355 33 O 6.056327 6.614009 7.452877 7.077356 5.081110 34 H 6.984837 7.369240 8.267314 7.724588 5.615181 35 H 5.034557 6.125196 6.787993 6.820327 5.128553 36 O 5.735099 6.797862 7.412254 7.461987 5.873437 37 H 5.589320 6.978582 7.442099 7.762253 6.405867 21 22 23 24 25 21 H 0.000000 22 H 3.792499 0.000000 23 H 2.147041 3.071406 0.000000 24 C 4.708509 4.015934 2.574766 0.000000 25 C 6.102202 4.996269 3.967942 1.394441 0.000000 26 H 6.732381 5.987773 4.649172 2.166652 1.089913 27 H 4.295521 4.492852 2.312017 1.091221 2.147190 28 H 5.317790 2.399060 3.802795 3.395824 3.874846 29 H 7.406434 4.604157 5.529128 3.878917 3.419562 30 H 10.174492 7.903978 8.068431 5.647033 4.374246 31 H 9.246118 6.861152 7.203895 5.048082 4.030593 32 H 9.217177 6.501857 7.219138 5.051464 4.032980 33 O 3.009324 2.762853 2.085915 3.522430 4.690448 34 H 3.489104 3.618268 2.330957 3.360482 4.440451 35 H 3.296554 1.895517 2.558933 3.555114 4.628376 36 O 4.218716 3.111438 3.489951 3.964219 4.822570 37 H 4.929209 3.197555 4.288165 4.636775 5.361665 26 27 28 29 30 26 H 0.000000 27 H 2.483557 0.000000 28 H 4.964657 4.305213 0.000000 29 H 4.317403 4.970110 2.451150 0.000000 30 H 4.446343 6.521099 5.970920 3.633541 0.000000 31 H 4.469116 6.041586 4.667674 2.337922 1.791911 32 H 4.473581 6.046688 4.672874 2.341782 1.791845 33 O 5.591905 3.770882 2.913743 5.033300 8.104262 34 H 5.263697 3.566830 3.271074 5.051711 7.866007 35 H 5.404485 3.683252 3.659275 5.370606 8.093996 36 O 5.415138 3.982821 4.625934 5.891539 8.160638 37 H 5.999697 4.804673 4.762139 5.952026 8.275144 31 32 33 34 35 31 H 0.000000 32 H 1.797984 0.000000 33 O 6.844267 7.158332 0.000000 34 H 6.596114 7.115793 0.967356 0.000000 35 H 7.403362 6.833268 3.550590 4.246624 0.000000 36 O 7.757895 6.935749 4.819872 5.421498 1.359637 37 H 7.891987 6.913296 5.352682 6.027650 1.854604 36 37 36 O 0.000000 37 H 0.967529 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.000068 -0.945197 -0.552471 2 8 0 -6.295503 -0.065511 0.327768 3 6 0 -4.949710 0.098194 0.134912 4 6 0 -4.209024 -0.538835 -0.872808 5 6 0 -2.834452 -0.295844 -0.977144 6 6 0 -2.170112 0.569907 -0.098175 7 6 0 -0.681283 0.837950 -0.226871 8 6 0 0.176135 -0.401779 -0.056061 9 6 0 1.626370 -0.244156 -0.111364 10 6 0 2.299950 0.948706 0.276656 11 6 0 3.681381 1.031905 0.306307 12 6 0 4.455000 -0.086236 -0.059488 13 6 0 3.827741 -1.284223 -0.454190 14 6 0 2.446466 -1.350373 -0.476186 15 1 0 1.966824 -2.279390 -0.786595 16 1 0 4.433127 -2.140302 -0.741578 17 7 0 5.882716 -0.002244 -0.038430 18 8 0 6.552682 -0.997982 -0.372882 19 8 0 6.421398 1.064087 0.314992 20 1 0 4.177244 1.952936 0.602346 21 1 0 1.722012 1.828024 0.554410 22 1 0 -0.159392 -1.206118 -0.725180 23 1 0 -0.410852 1.582254 0.537864 24 6 0 -2.932592 1.204621 0.895135 25 6 0 -4.302267 0.974484 1.019600 26 1 0 -4.885404 1.470851 1.795152 27 1 0 -2.446442 1.891839 1.589508 28 1 0 -2.277868 -0.792375 -1.772254 29 1 0 -4.684006 -1.217349 -1.577234 30 1 0 -8.042259 -0.924779 -0.221078 31 1 0 -6.938026 -0.596862 -1.593697 32 1 0 -6.611452 -1.971476 -0.481703 33 8 0 -0.398616 1.422403 -1.541881 34 1 0 -0.964705 2.200635 -1.640257 35 1 0 -0.063596 -0.880536 1.139708 36 8 0 -0.319822 -1.382305 2.377120 37 1 0 -0.276550 -2.341931 2.261551 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0494203 0.0960150 0.0950300 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1547.8630266335 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.32D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999454 -0.033046 0.000114 -0.000108 Ang= -3.79 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 87. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1324 904. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 87. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1864 1052. Error on total polarization charges = 0.02642 SCF Done: E(RB3LYP) = -1012.24768914 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0062 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 0.000004999 0.000009385 0.000012236 2 8 -0.000002217 -0.000024856 0.000026125 3 6 -0.000009297 0.000107050 0.000124174 4 6 0.000086206 0.000110215 -0.000021493 5 6 -0.000133847 -0.000012991 -0.000023917 6 6 -0.000318891 -0.000604495 0.000137568 7 6 0.000052736 0.000879571 -0.001889304 8 6 -0.000636227 0.000144528 0.000782372 9 6 0.000711689 0.000302042 -0.000125633 10 6 -0.000123521 -0.000155311 -0.000084367 11 6 0.000160104 -0.000020985 0.000015829 12 6 -0.000341000 -0.000015927 -0.000040493 13 6 0.000159950 0.000069631 0.000058007 14 6 -0.000161016 0.000105894 0.000003423 15 1 -0.000011614 0.000012255 0.000031814 16 1 -0.000002613 0.000011092 0.000002338 17 7 0.000447489 0.000019222 0.000043382 18 8 -0.000139894 0.000085354 0.000074325 19 8 -0.000108398 -0.000102045 -0.000086974 20 1 -0.000011530 0.000005532 -0.000005551 21 1 0.000196786 -0.000040970 0.000089720 22 1 -0.000060469 -0.000530860 0.000599785 23 1 -0.000189540 0.000364026 -0.000066275 24 6 0.000307946 -0.000334426 0.000109545 25 6 -0.000352668 0.000024339 -0.000093764 26 1 0.000008031 -0.000001413 -0.000007120 27 1 0.000002434 -0.000011644 0.000002041 28 1 -0.000021097 -0.000036793 0.000173495 29 1 0.000023076 0.000001253 0.000012809 30 1 0.000001940 0.000000316 0.000000407 31 1 -0.000012055 -0.000004179 -0.000006020 32 1 -0.000009919 -0.000014798 0.000001885 33 8 0.000335998 -0.000457640 0.002243250 34 1 0.000128386 0.000019453 -0.000561561 35 1 -0.000381177 -0.000800988 -0.001014849 36 8 0.000399349 0.000283241 -0.000403072 37 1 -0.000000128 0.000615923 -0.000114141 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243250 RMS 0.000387054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001337872 RMS 0.000261796 Search for a saddle point. Step number 30 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06085 -0.00046 0.00194 0.00323 0.00422 Eigenvalues --- 0.00439 0.00440 0.00745 0.01351 0.01442 Eigenvalues --- 0.01584 0.01704 0.01755 0.01797 0.01838 Eigenvalues --- 0.01995 0.02052 0.02097 0.02143 0.02271 Eigenvalues --- 0.02307 0.02389 0.02419 0.02536 0.02721 Eigenvalues --- 0.02790 0.02807 0.02855 0.03221 0.04069 Eigenvalues --- 0.04672 0.04984 0.05674 0.05973 0.06848 Eigenvalues --- 0.07564 0.07736 0.08309 0.08406 0.08855 Eigenvalues --- 0.10785 0.10796 0.11075 0.11345 0.11361 Eigenvalues --- 0.11687 0.11739 0.12205 0.12448 0.12554 Eigenvalues --- 0.12749 0.14368 0.15043 0.16645 0.17314 Eigenvalues --- 0.17703 0.18076 0.18091 0.18409 0.18838 Eigenvalues --- 0.19413 0.19766 0.20885 0.21536 0.21853 Eigenvalues --- 0.22115 0.23973 0.25542 0.27963 0.29266 Eigenvalues --- 0.32087 0.32678 0.32989 0.33155 0.33888 Eigenvalues --- 0.34022 0.34264 0.34550 0.35485 0.35675 Eigenvalues --- 0.35739 0.35851 0.36105 0.36478 0.36510 Eigenvalues --- 0.36712 0.36784 0.37426 0.39417 0.40356 Eigenvalues --- 0.41126 0.41957 0.44198 0.44869 0.45146 Eigenvalues --- 0.45915 0.46418 0.49070 0.49873 0.50373 Eigenvalues --- 0.51794 0.52326 0.52350 0.52576 0.68028 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D35 D43 1 0.82575 -0.52156 -0.05397 -0.05379 0.05260 D39 D32 D33 D38 R16 1 0.05237 -0.05031 0.05020 -0.04814 -0.04681 RFO step: Lambda0=6.471486230D-08 Lambda=-5.20638022D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03532401 RMS(Int)= 0.02934909 Iteration 2 RMS(Cart)= 0.02565922 RMS(Int)= 0.00458938 Iteration 3 RMS(Cart)= 0.00445985 RMS(Int)= 0.00009395 Iteration 4 RMS(Cart)= 0.00008828 RMS(Int)= 0.00002717 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 -0.00001 0.00000 -0.00005 -0.00005 2.70237 R2 2.06699 -0.00000 0.00000 0.00001 0.00001 2.06700 R3 2.07813 0.00000 0.00000 0.00004 0.00004 2.07817 R4 2.07808 0.00000 0.00000 0.00005 0.00005 2.07812 R5 2.58772 0.00003 0.00000 0.00000 0.00000 2.58772 R6 2.65230 0.00010 0.00000 0.00011 0.00011 2.65241 R7 2.65218 -0.00021 0.00000 -0.00044 -0.00044 2.65174 R8 2.64520 0.00002 0.00000 0.00025 0.00025 2.64545 R9 2.05469 -0.00002 0.00000 -0.00006 -0.00006 2.05463 R10 2.64795 -0.00006 0.00000 -0.00053 -0.00053 2.64742 R11 2.06017 -0.00014 0.00000 -0.00045 -0.00045 2.05973 R12 2.86904 0.00059 0.00000 0.00321 0.00321 2.87225 R13 2.65296 -0.00001 0.00000 0.00006 0.00006 2.65302 R14 2.86670 0.00011 0.00000 0.00344 0.00344 2.87014 R15 2.08036 0.00061 0.00000 0.00161 0.00161 2.08197 R16 2.77136 -0.00102 0.00000 -0.01883 -0.01884 2.75252 R17 2.75867 0.00080 0.00000 0.00346 0.00346 2.76213 R18 2.07634 -0.00008 0.00000 0.00082 0.00082 2.07716 R19 2.47586 -0.00134 0.00000 -0.02309 -0.02309 2.45277 R20 2.69058 0.00000 0.00000 -0.00089 -0.00088 2.68969 R21 2.69203 -0.00012 0.00000 -0.00051 -0.00051 2.69151 R22 2.61586 0.00011 0.00000 0.00061 0.00061 2.61647 R23 2.05656 -0.00011 0.00000 -0.00025 -0.00025 2.05630 R24 2.66078 -0.00011 0.00000 -0.00053 -0.00053 2.66025 R25 2.05435 -0.00001 0.00000 -0.00003 -0.00003 2.05431 R26 2.66204 -0.00017 0.00000 -0.00068 -0.00068 2.66136 R27 2.70295 0.00020 0.00000 0.00142 0.00142 2.70437 R28 2.61355 0.00006 0.00000 0.00025 0.00025 2.61381 R29 2.05447 -0.00001 0.00000 -0.00004 -0.00004 2.05443 R30 2.06100 -0.00002 0.00000 -0.00005 -0.00005 2.06095 R31 2.35436 -0.00016 0.00000 -0.00056 -0.00056 2.35381 R32 2.35432 -0.00017 0.00000 -0.00059 -0.00059 2.35373 R33 3.94181 -0.00062 0.00000 -0.02040 -0.02039 3.92142 R34 2.63511 0.00019 0.00000 0.00049 0.00049 2.63560 R35 2.06211 -0.00000 0.00000 -0.00004 -0.00004 2.06207 R36 2.05964 -0.00001 0.00000 -0.00006 -0.00006 2.05957 R37 1.82804 -0.00008 0.00000 -0.00030 -0.00030 1.82773 R38 2.56934 -0.00096 0.00000 -0.00595 -0.00595 2.56339 R39 1.82836 -0.00056 0.00000 -0.00181 -0.00181 1.82655 A1 1.84571 -0.00002 0.00000 -0.00017 -0.00017 1.84554 A2 1.93923 0.00002 0.00000 0.00017 0.00017 1.93940 A3 1.93945 0.00001 0.00000 0.00013 0.00013 1.93958 A4 1.91209 -0.00001 0.00000 -0.00013 -0.00013 1.91196 A5 1.91202 -0.00001 0.00000 -0.00008 -0.00008 1.91194 A6 1.91411 0.00000 0.00000 0.00006 0.00006 1.91417 A7 2.06128 0.00010 0.00000 0.00047 0.00047 2.06175 A8 2.17184 0.00012 0.00000 0.00041 0.00041 2.17225 A9 2.02555 -0.00006 0.00000 -0.00021 -0.00021 2.02534 A10 2.08578 -0.00006 0.00000 -0.00020 -0.00020 2.08558 A11 2.08628 0.00010 0.00000 0.00068 0.00067 2.08695 A12 2.11514 -0.00004 0.00000 -0.00032 -0.00032 2.11482 A13 2.08176 -0.00006 0.00000 -0.00035 -0.00035 2.08141 A14 2.12477 -0.00001 0.00000 -0.00041 -0.00041 2.12436 A15 2.06763 0.00004 0.00000 0.00125 0.00125 2.06888 A16 2.09075 -0.00003 0.00000 -0.00083 -0.00083 2.08992 A17 2.11863 0.00056 0.00000 0.00250 0.00250 2.12113 A18 2.05518 -0.00011 0.00000 -0.00018 -0.00019 2.05500 A19 2.10919 -0.00045 0.00000 -0.00229 -0.00229 2.10690 A20 1.98279 -0.00039 0.00000 -0.00742 -0.00743 1.97536 A21 1.87693 -0.00028 0.00000 -0.00528 -0.00525 1.87168 A22 1.91280 0.00108 0.00000 0.01785 0.01788 1.93068 A23 1.91290 0.00039 0.00000 0.00246 0.00239 1.91529 A24 1.89411 -0.00063 0.00000 -0.00363 -0.00362 1.89049 A25 2.05895 0.00023 0.00000 0.00500 0.00505 2.06400 A26 1.93594 0.00010 0.00000 -0.00004 -0.00007 1.93587 A27 1.87337 0.00014 0.00000 0.02050 0.02051 1.89388 A28 1.93835 -0.00009 0.00000 0.00179 0.00174 1.94009 A29 1.82948 -0.00012 0.00000 -0.01396 -0.01405 1.81543 A30 1.80537 -0.00035 0.00000 -0.01624 -0.01627 1.78910 A31 2.15330 0.00053 0.00000 0.00221 0.00220 2.15550 A32 2.09181 -0.00042 0.00000 -0.00233 -0.00234 2.08947 A33 2.03535 -0.00011 0.00000 -0.00022 -0.00022 2.03513 A34 2.12741 0.00002 0.00000 -0.00001 -0.00001 2.12740 A35 2.08892 0.00016 0.00000 0.00152 0.00152 2.09044 A36 2.06683 -0.00018 0.00000 -0.00149 -0.00149 2.06534 A37 2.08866 0.00000 0.00000 -0.00002 -0.00002 2.08863 A38 2.10825 -0.00001 0.00000 -0.00030 -0.00030 2.10795 A39 2.08625 0.00001 0.00000 0.00033 0.00033 2.08659 A40 2.09842 -0.00000 0.00000 0.00018 0.00018 2.09860 A41 2.09205 0.00005 0.00000 0.00015 0.00015 2.09220 A42 2.09269 -0.00005 0.00000 -0.00032 -0.00032 2.09237 A43 2.08271 -0.00001 0.00000 -0.00042 -0.00042 2.08229 A44 2.08952 0.00000 0.00000 0.00034 0.00034 2.08985 A45 2.11095 0.00000 0.00000 0.00008 0.00008 2.11103 A46 2.13381 0.00010 0.00000 0.00049 0.00049 2.13430 A47 2.07279 -0.00007 0.00000 -0.00043 -0.00043 2.07236 A48 2.07658 -0.00003 0.00000 -0.00005 -0.00005 2.07653 A49 2.07816 -0.00006 0.00000 -0.00031 -0.00031 2.07785 A50 2.07833 -0.00001 0.00000 -0.00025 -0.00025 2.07808 A51 2.12669 0.00008 0.00000 0.00057 0.00057 2.12726 A52 2.12000 0.00013 0.00000 0.00068 0.00067 2.12068 A53 2.08632 -0.00007 0.00000 -0.00036 -0.00036 2.08595 A54 2.07686 -0.00006 0.00000 -0.00030 -0.00031 2.07655 A55 2.09428 -0.00006 0.00000 -0.00051 -0.00051 2.09378 A56 2.07839 0.00003 0.00000 0.00047 0.00047 2.07886 A57 2.11050 0.00002 0.00000 0.00003 0.00003 2.11053 A58 1.87445 0.00057 0.00000 0.01517 0.01502 1.88947 A59 1.60712 0.00043 0.00000 0.02716 0.02724 1.63435 A60 1.82233 -0.00051 0.00000 -0.00918 -0.00918 1.81315 A61 3.13563 0.00069 0.00000 0.02965 0.02963 3.16526 A62 3.13782 0.00073 0.00000 0.02305 0.02302 3.16084 D1 3.14151 0.00001 0.00000 0.00261 0.00261 -3.13907 D2 -1.06832 -0.00001 0.00000 0.00244 0.00244 -1.06588 D3 1.06811 0.00002 0.00000 0.00273 0.00273 1.07085 D4 0.00160 -0.00001 0.00000 -0.00161 -0.00161 -0.00001 D5 3.13761 0.00001 0.00000 -0.00160 -0.00160 3.13601 D6 3.14092 -0.00000 0.00000 -0.00213 -0.00213 3.13879 D7 0.00188 -0.00001 0.00000 -0.00229 -0.00229 -0.00041 D8 0.00509 -0.00003 0.00000 -0.00214 -0.00214 0.00295 D9 -3.13395 -0.00003 0.00000 -0.00230 -0.00230 -3.13625 D10 -3.13848 -0.00002 0.00000 0.00067 0.00067 -3.13781 D11 -0.00216 -0.00001 0.00000 0.00006 0.00006 -0.00210 D12 -0.00218 0.00000 0.00000 0.00068 0.00068 -0.00150 D13 3.13414 0.00002 0.00000 0.00007 0.00007 3.13421 D14 0.00116 -0.00002 0.00000 -0.00029 -0.00029 0.00087 D15 -3.13144 -0.00001 0.00000 -0.00137 -0.00137 -3.13281 D16 3.14026 -0.00002 0.00000 -0.00014 -0.00014 3.14012 D17 0.00766 -0.00001 0.00000 -0.00122 -0.00122 0.00644 D18 -3.13126 0.00011 0.00000 0.00270 0.00270 -3.12856 D19 -0.01007 0.00010 0.00000 0.00409 0.00409 -0.00598 D20 0.00122 0.00010 0.00000 0.00381 0.00380 0.00503 D21 3.12242 0.00008 0.00000 0.00519 0.00519 3.12761 D22 -1.07099 0.00005 0.00000 -0.04890 -0.04888 -1.11987 D23 3.09211 0.00001 0.00000 -0.04355 -0.04355 3.04857 D24 1.05089 -0.00025 0.00000 -0.04561 -0.04562 1.00526 D25 2.09163 0.00006 0.00000 -0.05035 -0.05033 2.04129 D26 -0.02845 0.00001 0.00000 -0.04500 -0.04500 -0.07345 D27 -2.06968 -0.00024 0.00000 -0.04706 -0.04707 -2.11676 D28 0.01305 -0.00012 0.00000 -0.00558 -0.00558 0.00747 D29 -3.13188 -0.00003 0.00000 0.00071 0.00071 -3.13117 D30 3.13436 -0.00012 0.00000 -0.00415 -0.00415 3.13021 D31 -0.01057 -0.00003 0.00000 0.00214 0.00214 -0.00843 D32 -3.10201 0.00027 0.00000 -0.00297 -0.00300 -3.10501 D33 0.91774 0.00010 0.00000 -0.01025 -0.01027 0.90748 D34 -1.04286 0.00038 0.00000 -0.00218 -0.00214 -1.04499 D35 -1.00213 -0.00007 0.00000 -0.01292 -0.01294 -1.01507 D36 3.01762 -0.00025 0.00000 -0.02020 -0.02020 2.99742 D37 1.05702 0.00004 0.00000 -0.01213 -0.01207 1.04495 D38 1.04891 -0.00038 0.00000 -0.01821 -0.01826 1.03065 D39 -1.21453 -0.00056 0.00000 -0.02550 -0.02552 -1.24005 D40 3.10806 -0.00028 0.00000 -0.01743 -0.01739 3.09067 D41 0.94923 -0.00001 0.00000 -0.03595 -0.03601 0.91322 D42 3.12357 -0.00021 0.00000 -0.03596 -0.03601 3.08756 D43 0.50748 0.00007 0.00000 0.01239 0.01237 0.51985 D44 -2.71607 -0.00000 0.00000 0.00720 0.00718 -2.70889 D45 2.76980 0.00034 0.00000 0.01884 0.01882 2.78862 D46 -0.45376 0.00026 0.00000 0.01365 0.01363 -0.44013 D47 -1.57483 -0.00016 0.00000 -0.00633 -0.00629 -1.58113 D48 1.48480 -0.00024 0.00000 -0.01152 -0.01148 1.47331 D49 2.51407 0.00004 0.00000 -0.42432 -0.42419 2.08989 D50 -1.56461 0.00007 0.00000 -0.42416 -0.42429 -1.98889 D51 0.46774 -0.00016 0.00000 -0.43322 -0.43323 0.03451 D52 3.05627 -0.00008 0.00000 -0.00456 -0.00457 3.05170 D53 -0.09155 -0.00002 0.00000 -0.00024 -0.00025 -0.09180 D54 -0.00582 0.00001 0.00000 0.00057 0.00057 -0.00525 D55 3.12955 0.00007 0.00000 0.00489 0.00489 3.13444 D56 -3.06089 0.00005 0.00000 0.00564 0.00564 -3.05525 D57 0.08456 0.00001 0.00000 0.00315 0.00315 0.08770 D58 0.00416 0.00001 0.00000 0.00092 0.00092 0.00508 D59 -3.13358 -0.00003 0.00000 -0.00157 -0.00157 -3.13515 D60 0.00374 -0.00002 0.00000 -0.00126 -0.00126 0.00248 D61 3.13802 0.00001 0.00000 0.00102 0.00102 3.13903 D62 -3.13170 -0.00008 0.00000 -0.00554 -0.00554 -3.13724 D63 0.00258 -0.00005 0.00000 -0.00326 -0.00326 -0.00068 D64 0.00025 0.00001 0.00000 0.00050 0.00050 0.00075 D65 3.13475 0.00003 0.00000 0.00293 0.00293 3.13768 D66 -3.13412 -0.00002 0.00000 -0.00175 -0.00175 -3.13587 D67 0.00038 0.00000 0.00000 0.00068 0.00068 0.00106 D68 -0.00187 0.00001 0.00000 0.00093 0.00093 -0.00094 D69 3.13420 0.00001 0.00000 0.00108 0.00108 3.13528 D70 -3.13637 -0.00002 0.00000 -0.00150 -0.00150 -3.13787 D71 -0.00030 -0.00001 0.00000 -0.00135 -0.00135 -0.00165 D72 -3.13392 -0.00004 0.00000 -0.01002 -0.01002 3.13924 D73 0.00882 -0.00004 0.00000 -0.00993 -0.00993 -0.00111 D74 0.00060 -0.00002 0.00000 -0.00760 -0.00760 -0.00700 D75 -3.13985 -0.00002 0.00000 -0.00750 -0.00750 3.13583 D76 -0.00045 -0.00002 0.00000 -0.00166 -0.00166 -0.00211 D77 3.13729 0.00002 0.00000 0.00084 0.00083 3.13812 D78 -3.13644 -0.00002 0.00000 -0.00181 -0.00181 -3.13825 D79 0.00129 0.00001 0.00000 0.00069 0.00069 0.00198 D80 -2.13291 -0.00011 0.00000 0.02488 0.02471 -2.10820 D81 -0.00712 0.00007 0.00000 0.00328 0.00328 -0.00384 D82 3.13984 0.00006 0.00000 0.00391 0.00391 -3.13944 D83 3.13779 -0.00002 0.00000 -0.00297 -0.00297 3.13482 D84 0.00156 -0.00003 0.00000 -0.00234 -0.00235 -0.00078 Item Value Threshold Converged? Maximum Force 0.001338 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.552542 0.001800 NO RMS Displacement 0.054784 0.001200 NO Predicted change in Energy=-3.255625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.014037 -0.942641 -0.694595 2 8 0 -6.309933 -0.239342 0.332345 3 6 0 -4.969896 -0.016374 0.159890 4 6 0 -4.233374 -0.431713 -0.960426 5 6 0 -2.864928 -0.145512 -1.032494 6 6 0 -2.202707 0.547892 -0.011059 7 6 0 -0.720267 0.871025 -0.101305 8 6 0 0.161353 -0.365632 -0.115883 9 6 0 1.610907 -0.181704 -0.153342 10 6 0 2.275051 0.942612 0.412944 11 6 0 3.656107 1.033477 0.451363 12 6 0 4.438103 -0.007464 -0.084055 13 6 0 3.820427 -1.135945 -0.657120 14 6 0 2.439561 -1.210021 -0.686719 15 1 0 1.966871 -2.084828 -1.134720 16 1 0 4.432176 -1.932361 -1.073528 17 7 0 5.865876 0.084114 -0.050987 18 8 0 6.542871 -0.846891 -0.526780 19 8 0 6.396046 1.091780 0.453888 20 1 0 4.144556 1.901870 0.886206 21 1 0 1.691806 1.761490 0.829278 22 1 0 -0.168829 -1.073868 -0.888926 23 1 0 -0.468894 1.496925 0.769828 24 6 0 -2.960156 0.959245 1.097114 25 6 0 -4.324104 0.683384 1.190604 26 1 0 -4.903477 1.008994 2.054400 27 1 0 -2.475607 1.510012 1.904941 28 1 0 -2.311079 -0.468627 -1.913891 29 1 0 -4.707118 -0.971203 -1.776914 30 1 0 -8.051786 -1.003861 -0.354387 31 1 0 -6.971202 -0.397776 -1.648886 32 1 0 -6.610428 -1.956746 -0.828840 33 8 0 -0.436933 1.649341 -1.299445 34 1 0 -1.033104 2.410807 -1.314168 35 1 0 -0.042976 -1.030330 0.980066 36 8 0 -0.227753 -1.701881 2.144082 37 1 0 -0.554604 -2.567107 1.863351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430034 0.000000 3 C 2.401380 1.369362 0.000000 4 C 2.839682 2.453641 1.403595 0.000000 5 C 4.238477 3.706703 2.422674 1.399911 0.000000 6 C 5.083090 4.196066 2.829303 2.446331 1.400955 7 C 6.576695 5.715359 4.349143 3.844104 2.549516 8 C 7.221776 6.488019 5.150509 4.475628 3.169701 9 C 8.675346 7.935926 6.590328 5.905042 4.561504 10 C 9.542954 8.666340 7.312520 6.792239 5.449100 11 C 10.911931 10.047696 8.694543 8.147629 6.790858 12 C 11.506469 10.758598 9.411166 8.725969 7.365654 13 C 10.836253 10.217980 8.898917 8.090220 6.768740 14 C 9.457382 8.861961 7.552589 6.723745 5.421287 15 H 9.063939 8.606019 7.353451 6.419206 5.207464 16 H 11.495169 10.965203 9.674259 8.795254 7.512805 17 N 12.936793 12.186135 10.838290 10.153227 8.788801 18 O 13.558285 12.895805 11.563092 10.792956 9.447453 19 O 13.612060 12.776092 11.423619 10.830784 9.460753 20 H 11.623441 10.685873 9.342400 8.890747 7.550235 21 H 9.242630 8.263056 6.927276 6.566654 5.278890 22 H 6.849222 6.316731 5.026783 4.115580 2.855067 23 H 7.136869 6.109316 4.787600 4.569982 3.418617 24 C 4.823001 3.639023 2.422659 2.790935 2.400997 25 C 3.665198 2.351924 1.403239 2.424583 2.785395 26 H 3.977476 2.549889 2.155216 3.407910 3.875239 27 H 5.776715 4.498372 3.405368 3.882057 3.394238 28 H 4.881514 4.592274 3.402118 2.146084 1.089960 29 H 2.548353 2.748383 2.175308 1.087261 2.151648 30 H 1.093807 2.022411 3.276837 3.908312 5.300952 31 H 1.099720 2.094673 2.724402 2.823266 4.159936 32 H 1.099696 2.094786 2.726532 2.827265 4.165431 33 O 7.095245 6.381378 5.044999 4.342659 3.031158 34 H 6.884841 6.130189 4.854111 4.294972 3.157481 35 H 7.169928 6.349800 5.096601 4.656532 3.577250 36 O 7.395146 6.512628 5.409794 5.224586 4.412212 37 H 7.134861 6.394237 5.376134 5.105582 4.425792 6 7 8 9 10 6 C 0.000000 7 C 1.519930 0.000000 8 C 2.536590 1.518811 0.000000 9 C 3.885383 2.558382 1.461657 0.000000 10 C 4.515074 3.039985 2.541433 1.423325 0.000000 11 C 5.897061 4.414124 3.806913 2.454624 1.384576 12 C 6.664391 5.232669 4.291840 2.833407 2.414218 13 C 6.287355 4.995474 3.778246 2.458932 2.802432 14 C 5.009733 3.828574 2.495812 1.424287 2.422840 15 H 5.057588 4.126223 2.693243 2.170643 3.414035 16 H 7.162553 5.945743 4.648834 3.445446 3.889507 17 N 8.081999 6.633177 5.722593 4.264492 3.721059 18 O 8.871106 7.475657 6.412818 4.990611 4.722255 19 O 8.628472 7.141350 6.428070 4.988791 4.123897 20 H 6.551801 5.069944 4.691659 3.441122 2.153881 21 H 4.164879 2.734412 2.785725 2.179011 1.088149 22 H 2.745434 2.169571 1.099187 2.122381 3.425436 23 H 2.125219 1.101732 2.156575 2.827651 2.822032 24 C 1.403919 2.541868 3.601455 4.874426 5.279750 25 C 2.441860 3.832998 4.788179 6.146456 6.649872 26 H 3.431166 4.708009 5.679104 6.980623 7.364105 27 H 2.161297 2.741267 3.815144 4.878323 5.011661 28 H 2.160052 2.758771 3.058816 4.308576 5.332762 29 H 3.420229 4.700686 5.179550 6.570900 7.563653 30 H 6.061150 7.571686 8.241351 9.699691 10.536656 31 H 5.129846 6.563464 7.295510 8.714123 9.567705 32 H 5.135171 6.574161 6.992636 8.437857 9.428682 33 O 2.447669 1.456569 2.412236 2.976563 3.284296 34 H 2.556661 1.984901 3.251342 3.880647 4.010287 35 H 2.852639 2.289811 1.297951 2.177179 3.096349 36 O 3.688706 3.450243 2.654130 3.312064 4.031651 37 H 3.991600 3.963341 3.045727 3.800874 4.735901 11 12 13 14 15 11 C 0.000000 12 C 1.407746 0.000000 13 C 2.441747 1.408331 0.000000 14 C 2.794369 2.409049 1.383168 0.000000 15 H 3.884971 3.395044 2.136387 1.090609 0.000000 16 H 3.424000 2.164329 1.087157 2.154509 2.470773 17 N 2.456975 1.431089 2.457601 3.717334 4.591408 18 O 3.581334 2.308829 2.740848 4.122451 4.779316 19 O 2.740559 2.308952 3.582026 4.717313 5.677332 20 H 1.087096 2.161743 3.422753 3.881362 4.971943 21 H 2.128686 3.391979 3.890442 3.418663 4.327482 22 H 4.568087 4.796755 3.996468 2.619757 2.375641 23 H 4.163153 5.202973 5.231297 4.231808 4.731723 24 C 6.648116 7.554067 7.310504 6.086437 6.206694 25 C 8.022020 8.881345 8.547364 7.270247 7.255790 26 H 8.708433 9.636976 9.384008 8.146040 8.181925 27 H 6.319644 7.352430 7.294196 6.186611 6.472868 28 H 6.592273 7.008026 6.294454 4.962277 4.638972 29 H 8.884115 9.350381 8.602331 7.233297 6.796668 30 H 11.911119 12.532487 11.876807 10.498634 10.106973 31 H 10.926996 11.522729 10.862217 9.494629 9.110415 32 H 10.769499 11.243862 10.464508 9.081856 8.583707 33 O 4.494174 5.290383 5.127916 4.101903 4.444032 34 H 5.196426 6.106989 6.047142 5.056035 5.407659 35 H 4.268728 4.717910 4.197310 2.995572 3.102220 36 O 5.043000 5.441127 4.955278 3.920449 3.964034 37 H 5.717343 5.938964 5.248038 4.160477 3.947006 16 17 18 19 20 16 H 0.000000 17 N 2.677174 0.000000 18 O 2.435614 1.245581 0.000000 19 O 3.916020 1.245540 2.177547 0.000000 20 H 4.315625 2.673109 3.912050 2.431532 0.000000 21 H 4.977432 4.583810 5.672334 4.766476 2.457424 22 H 4.684051 6.201672 6.725295 7.042071 5.532758 23 H 6.259270 6.542101 7.505966 6.884138 4.632651 24 C 8.229195 8.943312 9.808501 9.379222 7.170074 25 C 9.414927 10.282819 11.107758 10.753192 8.561283 26 H 10.275696 11.012131 11.879633 11.412612 9.166723 27 H 8.272767 8.685573 9.633338 8.999261 6.709541 28 H 6.951274 8.404673 8.969927 9.157252 7.425297 29 H 9.216575 10.764791 11.319918 11.511412 9.679819 30 H 12.539082 13.963419 14.596520 14.621384 12.598933 31 H 11.520548 12.945118 13.568015 13.613367 11.630785 32 H 11.045341 12.666031 13.203496 13.420404 11.554220 33 O 6.048789 6.613168 7.452910 7.076345 5.082410 34 H 6.985005 7.389523 8.284201 7.749717 5.648790 35 H 5.005786 6.100785 6.758522 6.800089 5.112928 36 O 5.667546 6.718662 7.328428 7.384850 5.803995 37 H 5.822039 7.205292 7.684141 7.980324 6.558100 21 22 23 24 25 21 H 0.000000 22 H 3.801768 0.000000 23 H 2.177649 3.074163 0.000000 24 C 4.728222 3.983643 2.569552 0.000000 25 C 6.122421 4.967764 3.962517 1.394702 0.000000 26 H 6.750180 5.951333 4.642599 2.166880 1.089880 27 H 4.311337 4.450095 2.305547 1.091199 2.147214 28 H 5.340551 2.450735 3.802550 3.395036 3.875214 29 H 7.430079 4.625486 5.526309 3.877957 3.419141 30 H 10.197344 7.901370 8.063376 5.646711 4.373718 31 H 9.265605 6.878003 7.191667 5.046833 4.029732 32 H 9.246714 6.502098 7.225097 5.053394 4.034318 33 O 3.012569 2.766997 2.075125 3.547729 4.716303 34 H 3.527195 3.615351 2.344473 3.410988 4.482025 35 H 3.290359 1.873730 2.571502 3.532994 4.616189 36 O 4.172332 3.097904 3.489854 3.955219 4.835153 37 H 4.985220 3.154934 4.209453 4.336929 5.022689 26 27 28 29 30 26 H 0.000000 27 H 2.483528 0.000000 28 H 4.965000 4.304132 0.000000 29 H 4.317257 4.969117 2.452009 0.000000 30 H 4.445862 6.520574 5.972792 3.634757 0.000000 31 H 4.468648 6.039844 4.668190 2.339079 1.791851 32 H 4.474636 6.048860 4.677204 2.343658 1.791818 33 O 5.622129 3.800486 2.894090 5.032862 8.119027 34 H 5.319033 3.640729 3.206872 5.015028 7.864035 35 H 5.379359 3.636815 3.719514 5.418363 8.119268 36 O 5.405486 3.927632 4.725284 5.997734 8.242881 37 H 5.633621 4.507203 4.664373 5.748200 7.973069 31 32 33 34 35 31 H 0.000000 32 H 1.798061 0.000000 33 O 6.856345 7.165010 0.000000 34 H 6.577324 7.100536 0.967195 0.000000 35 H 7.437193 6.874723 3.540058 4.252680 0.000000 36 O 7.846108 7.045691 4.809608 5.433441 1.356487 37 H 7.629845 6.655331 5.272149 5.924965 1.844896 36 37 36 O 0.000000 37 H 0.966570 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.009999 -0.933011 -0.565889 2 8 0 -6.296258 -0.092302 0.344485 3 6 0 -4.952688 0.081317 0.144912 4 6 0 -4.221365 -0.511033 -0.896417 5 6 0 -2.848525 -0.260065 -1.006305 6 6 0 -2.176809 0.570664 -0.100015 7 6 0 -0.689389 0.853619 -0.233083 8 6 0 0.172812 -0.384131 -0.055969 9 6 0 1.625109 -0.230197 -0.115782 10 6 0 2.306044 0.956999 0.275050 11 6 0 3.688303 1.031571 0.304156 12 6 0 4.454595 -0.090595 -0.063659 13 6 0 3.820065 -1.283648 -0.460388 14 6 0 2.438248 -1.340289 -0.483332 15 1 0 1.952496 -2.265818 -0.794571 16 1 0 4.419806 -2.143445 -0.748435 17 7 0 5.883583 -0.016846 -0.039781 18 8 0 6.546532 -1.019687 -0.365787 19 8 0 6.428813 1.047764 0.307639 20 1 0 4.189728 1.948518 0.603423 21 1 0 1.735155 1.838546 0.559705 22 1 0 -0.167444 -1.196745 -0.713310 23 1 0 -0.429341 1.601013 0.533461 24 6 0 -2.929105 1.157545 0.929844 25 6 0 -4.297312 0.919991 1.059345 26 1 0 -4.872592 1.382194 1.861380 27 1 0 -2.437005 1.817489 1.646103 28 1 0 -2.298705 -0.722095 -1.826207 29 1 0 -4.702473 -1.161318 -1.622915 30 1 0 -8.048998 -0.925846 -0.224066 31 1 0 -6.957475 -0.540600 -1.591871 32 1 0 -6.622124 -1.961770 -0.542662 33 8 0 -0.392446 1.435910 -1.534756 34 1 0 -0.976624 2.195253 -1.667428 35 1 0 -0.043234 -0.870917 1.127687 36 8 0 -0.239922 -1.354404 2.379730 37 1 0 -0.579910 -2.247209 2.232875 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0522282 0.0958718 0.0950439 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.0401038304 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.39D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999992 -0.004023 -0.000479 0.000171 Ang= -0.46 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 26036748. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 792. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1244 992. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 792. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2093 234. Error on total polarization charges = 0.02638 SCF Done: E(RB3LYP) = -1012.24783645 A.U. after 13 cycles NFock= 13 Conv=0.91D-08 -V/T= 2.0062 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 0.000008069 -0.000002325 -0.000000910 2 8 -0.000003146 -0.000022029 0.000006786 3 6 0.000002072 -0.000088394 -0.000146940 4 6 -0.000157130 -0.000044628 -0.000015407 5 6 0.000102389 -0.000025139 0.000150807 6 6 0.000100040 0.000271570 -0.000413584 7 6 0.000625783 -0.000711251 0.002206274 8 6 0.000906760 -0.000019338 -0.001337777 9 6 -0.000762996 0.000011730 -0.000549589 10 6 -0.000011830 0.000122025 0.000110062 11 6 -0.000055176 0.000005073 0.000018597 12 6 0.000299543 0.000103097 0.000070922 13 6 -0.000225506 -0.000139454 -0.000046897 14 6 0.000241364 -0.000145422 -0.000078091 15 1 0.000020193 0.000015595 -0.000014911 16 1 0.000000019 0.000018451 -0.000023464 17 7 -0.000418655 0.000010178 -0.000020195 18 8 0.000126965 -0.000117917 -0.000083848 19 8 0.000132040 0.000165782 0.000090498 20 1 0.000004435 0.000006691 0.000009697 21 1 -0.000178680 0.000070781 -0.000032372 22 1 0.000212749 0.000267521 -0.000205103 23 1 0.000029026 -0.000432697 0.000296976 24 6 -0.000289254 0.000330022 -0.000048317 25 6 0.000266804 -0.000024159 0.000052890 26 1 0.000007911 -0.000025896 0.000015858 27 1 0.000001265 -0.000060164 0.000012767 28 1 0.000028786 -0.000006220 -0.000111886 29 1 -0.000011626 -0.000004206 -0.000014696 30 1 -0.000000270 -0.000012225 -0.000004066 31 1 0.000007641 -0.000002371 0.000000548 32 1 0.000008798 0.000003258 -0.000006851 33 8 -0.000060457 0.000554705 -0.002178314 34 1 -0.000147094 -0.000111852 0.000450448 35 1 -0.000567622 0.001391372 0.001067596 36 8 0.000218447 -0.000908617 0.000444961 37 1 -0.000461657 -0.000443547 0.000327533 ------------------------------------------------------------------- Cartesian Forces: Max 0.002206274 RMS 0.000437132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666172 RMS 0.000289996 Search for a saddle point. Step number 31 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06085 -0.00065 0.00199 0.00325 0.00422 Eigenvalues --- 0.00439 0.00440 0.00745 0.01351 0.01442 Eigenvalues --- 0.01585 0.01704 0.01755 0.01798 0.01838 Eigenvalues --- 0.01995 0.02053 0.02097 0.02143 0.02272 Eigenvalues --- 0.02306 0.02389 0.02418 0.02534 0.02721 Eigenvalues --- 0.02790 0.02807 0.02855 0.03221 0.04069 Eigenvalues --- 0.04716 0.04992 0.05683 0.05980 0.06855 Eigenvalues --- 0.07542 0.07746 0.08309 0.08406 0.08845 Eigenvalues --- 0.10785 0.10796 0.11075 0.11345 0.11359 Eigenvalues --- 0.11685 0.11738 0.12199 0.12448 0.12553 Eigenvalues --- 0.12745 0.14393 0.15029 0.16645 0.17315 Eigenvalues --- 0.17701 0.18077 0.18092 0.18409 0.18838 Eigenvalues --- 0.19412 0.19763 0.20882 0.21528 0.21853 Eigenvalues --- 0.22114 0.23966 0.25543 0.27963 0.29264 Eigenvalues --- 0.32087 0.32678 0.32990 0.33155 0.33913 Eigenvalues --- 0.34023 0.34264 0.34550 0.35484 0.35675 Eigenvalues --- 0.35738 0.35851 0.36105 0.36478 0.36510 Eigenvalues --- 0.36712 0.36784 0.37426 0.39416 0.40356 Eigenvalues --- 0.41126 0.41957 0.44198 0.44869 0.45145 Eigenvalues --- 0.45915 0.46418 0.49070 0.49873 0.50373 Eigenvalues --- 0.51794 0.52326 0.52351 0.52576 0.68028 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D35 D43 1 0.82569 -0.52170 -0.05411 -0.05396 0.05302 D39 D32 D33 D38 R16 1 0.05202 -0.05039 0.05002 -0.04840 -0.04690 RFO step: Lambda0=1.025555306D-06 Lambda=-9.07868169D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04097895 RMS(Int)= 0.02976201 Iteration 2 RMS(Cart)= 0.02536982 RMS(Int)= 0.00490333 Iteration 3 RMS(Cart)= 0.00474879 RMS(Int)= 0.00010526 Iteration 4 RMS(Cart)= 0.00010269 RMS(Int)= 0.00001638 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00001638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70237 -0.00001 0.00000 -0.00003 -0.00003 2.70234 R2 2.06700 0.00000 0.00000 -0.00000 -0.00000 2.06699 R3 2.07817 0.00000 0.00000 0.00002 0.00002 2.07819 R4 2.07812 -0.00000 0.00000 -0.00001 -0.00001 2.07812 R5 2.58772 -0.00002 0.00000 0.00004 0.00004 2.58776 R6 2.65241 -0.00011 0.00000 -0.00046 -0.00046 2.65195 R7 2.65174 0.00016 0.00000 0.00050 0.00050 2.65223 R8 2.64545 0.00005 0.00000 0.00036 0.00036 2.64581 R9 2.05463 0.00002 0.00000 0.00001 0.00001 2.05463 R10 2.64742 0.00003 0.00000 0.00004 0.00004 2.64746 R11 2.05973 0.00011 0.00000 0.00028 0.00028 2.06001 R12 2.87225 -0.00017 0.00000 -0.00063 -0.00063 2.87162 R13 2.65302 0.00005 0.00000 0.00037 0.00037 2.65339 R14 2.87014 -0.00060 0.00000 -0.00470 -0.00470 2.86543 R15 2.08197 -0.00055 0.00000 -0.00142 -0.00143 2.08054 R16 2.75252 0.00105 0.00000 0.01978 0.01976 2.77228 R17 2.76213 -0.00080 0.00000 -0.00222 -0.00222 2.75991 R18 2.07716 -0.00009 0.00000 -0.00115 -0.00115 2.07601 R19 2.45277 0.00167 0.00000 0.02547 0.02547 2.47824 R20 2.68969 0.00003 0.00000 0.00031 0.00031 2.69001 R21 2.69151 0.00017 0.00000 0.00024 0.00024 2.69175 R22 2.61647 -0.00004 0.00000 -0.00005 -0.00005 2.61642 R23 2.05630 0.00013 0.00000 0.00016 0.00016 2.05646 R24 2.66025 0.00006 0.00000 0.00013 0.00013 2.66038 R25 2.05431 0.00001 0.00000 0.00004 0.00004 2.05435 R26 2.66136 0.00026 0.00000 0.00077 0.00077 2.66213 R27 2.70437 -0.00016 0.00000 -0.00054 -0.00054 2.70383 R28 2.61381 -0.00009 0.00000 -0.00034 -0.00034 2.61347 R29 2.05443 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06095 -0.00001 0.00000 -0.00007 -0.00007 2.06088 R31 2.35381 0.00019 0.00000 0.00040 0.00040 2.35421 R32 2.35373 0.00022 0.00000 0.00044 0.00044 2.35417 R33 3.92142 0.00069 0.00000 0.02083 0.02084 3.94226 R34 2.63560 -0.00014 0.00000 -0.00050 -0.00050 2.63510 R35 2.06207 -0.00002 0.00000 -0.00008 -0.00008 2.06199 R36 2.05957 0.00000 0.00000 0.00002 0.00002 2.05960 R37 1.82773 -0.00001 0.00000 0.00010 0.00010 1.82783 R38 2.56339 0.00137 0.00000 0.00746 0.00746 2.57085 R39 1.82655 0.00045 0.00000 0.00094 0.00094 1.82749 A1 1.84554 0.00002 0.00000 0.00014 0.00014 1.84569 A2 1.93940 -0.00001 0.00000 -0.00015 -0.00015 1.93924 A3 1.93958 -0.00001 0.00000 0.00002 0.00002 1.93961 A4 1.91196 0.00000 0.00000 0.00009 0.00009 1.91205 A5 1.91194 0.00000 0.00000 0.00001 0.00001 1.91195 A6 1.91417 -0.00000 0.00000 -0.00010 -0.00010 1.91407 A7 2.06175 -0.00009 0.00000 -0.00047 -0.00047 2.06128 A8 2.17225 -0.00006 0.00000 0.00004 0.00004 2.17229 A9 2.02534 0.00004 0.00000 0.00002 0.00002 2.02536 A10 2.08558 0.00003 0.00000 -0.00006 -0.00006 2.08553 A11 2.08695 -0.00009 0.00000 -0.00051 -0.00051 2.08644 A12 2.11482 0.00004 0.00000 0.00040 0.00041 2.11523 A13 2.08141 0.00005 0.00000 0.00011 0.00011 2.08152 A14 2.12436 0.00006 0.00000 0.00063 0.00063 2.12499 A15 2.06888 -0.00005 0.00000 -0.00089 -0.00089 2.06799 A16 2.08992 -0.00001 0.00000 0.00025 0.00025 2.09017 A17 2.12113 -0.00033 0.00000 -0.00167 -0.00167 2.11946 A18 2.05500 0.00002 0.00000 -0.00027 -0.00027 2.05472 A19 2.10690 0.00031 0.00000 0.00196 0.00196 2.10886 A20 1.97536 0.00013 0.00000 0.00457 0.00454 1.97990 A21 1.87168 0.00027 0.00000 0.00675 0.00675 1.87843 A22 1.93068 -0.00080 0.00000 -0.01813 -0.01811 1.91257 A23 1.91529 -0.00022 0.00000 0.00111 0.00106 1.91634 A24 1.89049 0.00047 0.00000 0.00230 0.00228 1.89277 A25 2.06400 -0.00055 0.00000 -0.01167 -0.01171 2.05229 A26 1.93587 0.00027 0.00000 0.00464 0.00461 1.94047 A27 1.89388 -0.00065 0.00000 -0.01613 -0.01606 1.87782 A28 1.94009 0.00001 0.00000 -0.00299 -0.00301 1.93708 A29 1.81543 0.00084 0.00000 0.02617 0.02615 1.84158 A30 1.78910 0.00019 0.00000 0.00273 0.00271 1.79181 A31 2.15550 -0.00067 0.00000 -0.00298 -0.00298 2.15252 A32 2.08947 0.00054 0.00000 0.00258 0.00258 2.09205 A33 2.03513 0.00013 0.00000 0.00076 0.00076 2.03590 A34 2.12740 -0.00003 0.00000 -0.00032 -0.00032 2.12709 A35 2.09044 -0.00011 0.00000 -0.00092 -0.00092 2.08952 A36 2.06534 0.00014 0.00000 0.00123 0.00122 2.06657 A37 2.08863 -0.00002 0.00000 -0.00016 -0.00016 2.08847 A38 2.10795 0.00001 0.00000 0.00027 0.00026 2.10822 A39 2.08659 0.00001 0.00000 -0.00011 -0.00011 2.08648 A40 2.09860 0.00001 0.00000 0.00019 0.00019 2.09879 A41 2.09220 -0.00004 0.00000 -0.00020 -0.00020 2.09200 A42 2.09237 0.00003 0.00000 -0.00000 -0.00000 2.09237 A43 2.08229 0.00003 0.00000 0.00016 0.00016 2.08245 A44 2.08985 -0.00001 0.00000 -0.00024 -0.00024 2.08962 A45 2.11103 -0.00001 0.00000 0.00007 0.00007 2.11111 A46 2.13430 -0.00012 0.00000 -0.00064 -0.00064 2.13366 A47 2.07236 0.00008 0.00000 0.00037 0.00037 2.07273 A48 2.07653 0.00005 0.00000 0.00027 0.00027 2.07679 A49 2.07785 0.00001 0.00000 0.00003 0.00003 2.07788 A50 2.07808 0.00005 0.00000 0.00019 0.00019 2.07827 A51 2.12726 -0.00005 0.00000 -0.00022 -0.00022 2.12704 A52 2.12068 -0.00009 0.00000 -0.00037 -0.00037 2.12030 A53 2.08595 0.00004 0.00000 0.00015 0.00014 2.08610 A54 2.07655 0.00004 0.00000 0.00024 0.00023 2.07678 A55 2.09378 0.00007 0.00000 0.00057 0.00057 2.09435 A56 2.07886 -0.00003 0.00000 -0.00027 -0.00027 2.07859 A57 2.11053 -0.00004 0.00000 -0.00030 -0.00030 2.11023 A58 1.88947 -0.00050 0.00000 -0.01274 -0.01275 1.87672 A59 1.63435 -0.00034 0.00000 -0.01274 -0.01274 1.62161 A60 1.81315 0.00086 0.00000 0.02782 0.02782 1.84097 A61 3.16526 -0.00008 0.00000 0.01872 0.01872 3.18398 A62 3.16084 -0.00117 0.00000 -0.04154 -0.04153 3.11931 D1 -3.13907 -0.00001 0.00000 0.00039 0.00039 -3.13868 D2 -1.06588 0.00000 0.00000 0.00051 0.00051 -1.06537 D3 1.07085 -0.00001 0.00000 0.00028 0.00028 1.07113 D4 -0.00001 -0.00001 0.00000 -0.00226 -0.00226 -0.00226 D5 3.13601 -0.00001 0.00000 -0.00164 -0.00164 3.13437 D6 3.13879 0.00003 0.00000 0.00193 0.00193 3.14072 D7 -0.00041 0.00001 0.00000 0.00121 0.00121 0.00080 D8 0.00295 0.00003 0.00000 0.00130 0.00130 0.00425 D9 -3.13625 0.00001 0.00000 0.00057 0.00057 -3.13567 D10 -3.13781 0.00001 0.00000 -0.00034 -0.00034 -3.13815 D11 -0.00210 0.00001 0.00000 0.00030 0.00030 -0.00180 D12 -0.00150 0.00001 0.00000 0.00025 0.00025 -0.00125 D13 3.13421 0.00001 0.00000 0.00089 0.00089 3.13509 D14 0.00087 -0.00002 0.00000 -0.00131 -0.00131 -0.00044 D15 -3.13281 -0.00002 0.00000 0.00003 0.00003 -3.13278 D16 3.14012 0.00001 0.00000 -0.00060 -0.00060 3.13952 D17 0.00644 0.00000 0.00000 0.00074 0.00074 0.00718 D18 -3.12856 -0.00006 0.00000 -0.00153 -0.00153 -3.13009 D19 -0.00598 -0.00004 0.00000 -0.00024 -0.00024 -0.00622 D20 0.00503 -0.00005 0.00000 -0.00288 -0.00288 0.00214 D21 3.12761 -0.00003 0.00000 -0.00160 -0.00160 3.12600 D22 -1.11987 0.00003 0.00000 0.02752 0.02752 -1.09235 D23 3.04857 0.00003 0.00000 0.01864 0.01863 3.06719 D24 1.00526 0.00015 0.00000 0.02038 0.02039 1.02565 D25 2.04129 0.00002 0.00000 0.02622 0.02623 2.06752 D26 -0.07345 0.00002 0.00000 0.01735 0.01733 -0.05612 D27 -2.11676 0.00013 0.00000 0.01909 0.01909 -2.09766 D28 0.00747 0.00008 0.00000 0.00183 0.00183 0.00930 D29 -3.13117 -0.00002 0.00000 -0.00248 -0.00248 -3.13365 D30 3.13021 0.00009 0.00000 0.00306 0.00306 3.13327 D31 -0.00843 -0.00001 0.00000 -0.00125 -0.00125 -0.00968 D32 -3.10501 -0.00047 0.00000 -0.02502 -0.02505 -3.13006 D33 0.90748 -0.00024 0.00000 -0.01423 -0.01424 0.89324 D34 -1.04499 -0.00025 0.00000 -0.01104 -0.01103 -1.05602 D35 -1.01507 -0.00019 0.00000 -0.01266 -0.01267 -1.02773 D36 2.99742 0.00004 0.00000 -0.00186 -0.00186 2.99556 D37 1.04495 0.00003 0.00000 0.00132 0.00135 1.04630 D38 1.03065 0.00012 0.00000 -0.00657 -0.00658 1.02406 D39 -1.24005 0.00036 0.00000 0.00422 0.00422 -1.23583 D40 3.09067 0.00035 0.00000 0.00741 0.00743 3.09810 D41 0.91322 0.00007 0.00000 0.00835 0.00832 0.92154 D42 3.08756 0.00003 0.00000 0.00368 0.00368 3.09124 D43 0.51985 -0.00016 0.00000 -0.00636 -0.00642 0.51343 D44 -2.70889 -0.00014 0.00000 -0.00117 -0.00123 -2.71012 D45 2.78862 -0.00028 0.00000 -0.01370 -0.01371 2.77490 D46 -0.44013 -0.00025 0.00000 -0.00851 -0.00852 -0.44865 D47 -1.58113 0.00037 0.00000 0.00131 0.00138 -1.57975 D48 1.47331 0.00039 0.00000 0.00650 0.00657 1.47989 D49 2.08989 -0.00008 0.00000 -0.42968 -0.42972 1.66017 D50 -1.98889 -0.00033 0.00000 -0.43031 -0.43024 -2.41913 D51 0.03451 -0.00012 0.00000 -0.43189 -0.43192 -0.39741 D52 3.05170 0.00004 0.00000 0.00373 0.00372 3.05542 D53 -0.09180 0.00000 0.00000 0.00008 0.00007 -0.09173 D54 -0.00525 -0.00001 0.00000 -0.00141 -0.00141 -0.00665 D55 3.13444 -0.00004 0.00000 -0.00506 -0.00505 3.12938 D56 -3.05525 0.00001 0.00000 -0.00433 -0.00434 -3.05959 D57 0.08770 0.00003 0.00000 -0.00342 -0.00343 0.08428 D58 0.00508 -0.00001 0.00000 0.00032 0.00032 0.00540 D59 -3.13515 0.00001 0.00000 0.00123 0.00123 -3.13392 D60 0.00248 0.00002 0.00000 0.00129 0.00129 0.00377 D61 3.13903 -0.00001 0.00000 -0.00042 -0.00043 3.13861 D62 -3.13724 0.00005 0.00000 0.00490 0.00490 -3.13234 D63 -0.00068 0.00002 0.00000 0.00318 0.00318 0.00250 D64 0.00075 -0.00002 0.00000 -0.00007 -0.00007 0.00069 D65 3.13768 -0.00003 0.00000 -0.00195 -0.00195 3.13573 D66 -3.13587 0.00001 0.00000 0.00163 0.00163 -3.13424 D67 0.00106 -0.00000 0.00000 -0.00026 -0.00026 0.00080 D68 -0.00094 -0.00000 0.00000 -0.00098 -0.00098 -0.00192 D69 3.13528 -0.00001 0.00000 -0.00126 -0.00126 3.13402 D70 -3.13787 0.00002 0.00000 0.00090 0.00091 -3.13696 D71 -0.00165 0.00001 0.00000 0.00063 0.00063 -0.00102 D72 3.13924 0.00002 0.00000 0.00209 0.00209 3.14134 D73 -0.00111 0.00002 0.00000 0.00197 0.00197 0.00086 D74 -0.00700 0.00001 0.00000 0.00022 0.00022 -0.00678 D75 3.13583 0.00000 0.00000 0.00010 0.00010 3.13593 D76 -0.00211 0.00001 0.00000 0.00085 0.00084 -0.00126 D77 3.13812 -0.00000 0.00000 -0.00007 -0.00007 3.13805 D78 -3.13825 0.00002 0.00000 0.00112 0.00112 -3.13713 D79 0.00198 0.00001 0.00000 0.00021 0.00021 0.00218 D80 -2.10820 0.00015 0.00000 -0.00082 -0.00086 -2.10906 D81 -0.00384 -0.00006 0.00000 -0.00185 -0.00185 -0.00569 D82 -3.13944 -0.00006 0.00000 -0.00250 -0.00250 3.14124 D83 3.13482 0.00003 0.00000 0.00243 0.00243 3.13725 D84 -0.00078 0.00003 0.00000 0.00178 0.00178 0.00100 Item Value Threshold Converged? Maximum Force 0.001666 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.629034 0.001800 NO RMS Displacement 0.061039 0.001200 NO Predicted change in Energy=-6.035675D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.998092 -0.934968 -0.724863 2 8 0 -6.304463 -0.229304 0.307547 3 6 0 -4.961273 -0.013497 0.151089 4 6 0 -4.212020 -0.440519 -0.956011 5 6 0 -2.840885 -0.162478 -1.010434 6 6 0 -2.188808 0.535142 0.014681 7 6 0 -0.703140 0.845916 -0.058715 8 6 0 0.171346 -0.392464 -0.089170 9 6 0 1.617742 -0.197880 -0.144710 10 6 0 2.276570 0.934436 0.412183 11 6 0 3.656882 1.040936 0.431445 12 6 0 4.442933 0.009232 -0.115958 13 6 0 3.830021 -1.126080 -0.681605 14 6 0 2.450031 -1.216601 -0.691028 15 1 0 1.981025 -2.096266 -1.133261 16 1 0 4.445097 -1.914450 -1.108290 17 7 0 5.869546 0.118104 -0.104836 18 8 0 6.550482 -0.803847 -0.593029 19 8 0 6.395517 1.131381 0.393736 20 1 0 4.141701 1.915070 0.858832 21 1 0 1.688672 1.747797 0.832977 22 1 0 -0.161355 -1.094313 -0.866083 23 1 0 -0.447604 1.461418 0.817642 24 6 0 -2.959619 0.959889 1.108745 25 6 0 -4.325692 0.690784 1.185420 26 1 0 -4.914990 1.024697 2.039289 27 1 0 -2.483041 1.512202 1.920195 28 1 0 -2.277163 -0.494871 -1.882254 29 1 0 -4.677173 -0.983241 -1.775299 30 1 0 -8.040624 -0.989491 -0.398416 31 1 0 -6.939684 -0.395549 -1.681431 32 1 0 -6.597517 -1.951652 -0.848203 33 8 0 -0.425682 1.639821 -1.260755 34 1 0 -1.022011 2.401308 -1.250992 35 1 0 -0.050382 -1.061542 1.016731 36 8 0 -0.220352 -1.780326 2.159204 37 1 0 -0.887475 -2.447654 1.947457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430019 0.000000 3 C 2.401048 1.369384 0.000000 4 C 2.839033 2.453469 1.403352 0.000000 5 C 4.238002 3.706469 2.422267 1.400100 0.000000 6 C 5.083047 4.196280 2.829519 2.446946 1.400978 7 C 6.575844 5.715336 4.349058 3.843475 2.548055 8 C 7.217981 6.490001 5.152195 4.468514 3.158347 9 C 8.666746 7.935166 6.588242 5.890943 4.542036 10 C 9.529265 8.660217 7.304322 6.772315 5.423597 11 C 10.898152 10.042772 8.686946 8.126461 6.763742 12 C 11.496058 10.758382 9.408024 8.707249 7.340544 13 C 10.829886 10.222055 8.900454 8.075873 6.748159 14 C 9.452380 8.866401 7.555398 6.712335 5.404349 15 H 9.063109 8.614569 7.360909 6.413012 5.196676 16 H 11.491431 10.972574 9.678815 8.783015 7.494299 17 N 12.925537 12.185944 10.834641 10.132844 8.761874 18 O 13.549850 12.899254 11.562822 10.774749 9.422492 19 O 13.598155 12.772955 11.416930 10.807985 9.431696 20 H 11.607144 10.678230 9.331903 8.867193 7.521095 21 H 9.224097 8.250770 6.912951 6.542734 5.250162 22 H 6.840052 6.313749 5.024143 4.104073 2.840604 23 H 7.143590 6.117315 4.795089 4.575373 3.421505 24 C 4.823056 3.639242 2.423057 2.791571 2.400985 25 C 3.665239 2.352182 1.403502 2.424561 2.784687 26 H 3.977454 2.549918 2.155294 3.407763 3.874546 27 H 5.776734 4.498527 3.405750 3.882660 3.394289 28 H 4.880616 4.591830 3.401566 2.145822 1.090109 29 H 2.548021 2.748589 2.175335 1.087266 2.151889 30 H 1.093806 2.022504 3.276724 3.907747 5.300547 31 H 1.099730 2.094559 2.723638 2.822837 4.159893 32 H 1.099691 2.094785 2.726229 2.825905 4.164102 33 O 7.079075 6.365004 5.029747 4.330940 3.023930 34 H 6.864480 6.103561 4.828550 4.282423 3.152644 35 H 7.163788 6.348945 5.095546 4.647216 3.564355 36 O 7.414191 6.546045 5.443394 5.237658 4.419415 37 H 6.838798 6.078992 5.074237 4.848847 4.217459 6 7 8 9 10 6 C 0.000000 7 C 1.519598 0.000000 8 C 2.538023 1.516323 0.000000 9 C 3.879761 2.546252 1.460483 0.000000 10 C 4.500782 3.017987 2.538501 1.423490 0.000000 11 C 5.882313 4.391820 3.804555 2.454529 1.384549 12 C 6.653844 5.213960 4.290517 2.832918 2.414139 13 C 6.282577 4.982600 3.778238 2.458453 2.802733 14 C 5.008537 3.820507 2.496766 1.424415 2.423659 15 H 5.062567 4.125024 2.695924 2.170962 3.414806 16 H 7.160325 5.935113 4.649731 3.445147 3.889795 17 N 8.070022 6.613020 5.721049 4.263715 3.720643 18 O 8.862132 7.458031 6.412214 4.990001 4.722119 19 O 8.613351 7.118787 6.426166 4.988386 4.123694 20 H 6.533922 5.045539 4.689045 3.441224 2.154032 21 H 4.144272 2.707262 2.780890 2.178661 1.088231 22 H 2.746167 2.170222 1.098580 2.118764 3.419542 23 H 2.129442 1.100973 2.154596 2.818696 2.804145 24 C 1.404114 2.543158 3.614802 4.885060 5.282378 25 C 2.441542 3.833382 4.798057 6.154947 6.651851 26 H 3.430856 4.708850 5.692934 6.995794 7.373883 27 H 2.161528 2.743733 3.835501 4.899453 5.026113 28 H 2.160346 2.756911 3.036583 4.275225 5.295644 29 H 3.420742 4.699513 5.167222 6.549929 7.537712 30 H 6.061263 7.571181 8.239449 9.694073 10.526303 31 H 5.129698 6.562692 7.287115 8.696558 9.544182 32 H 5.134728 6.572166 6.987467 8.429775 9.416342 33 O 2.440424 1.467028 2.420586 2.966190 3.255526 34 H 2.538881 1.985560 3.252551 3.866256 3.974732 35 H 2.850679 2.284966 1.311429 2.208505 3.124758 36 O 3.719568 3.471223 2.671100 3.345257 4.081255 37 H 3.784992 3.860868 3.081032 3.964184 4.879220 11 12 13 14 15 11 C 0.000000 12 C 1.407814 0.000000 13 C 2.442297 1.408741 0.000000 14 C 2.795158 2.409363 1.382989 0.000000 15 H 3.885723 3.395442 2.136362 1.090573 0.000000 16 H 3.424379 2.164551 1.087155 2.154389 2.470898 17 N 2.456643 1.430804 2.457705 3.717276 4.591480 18 O 3.581297 2.308778 2.740909 4.122338 4.779345 19 O 2.740387 2.309023 3.582493 4.717689 5.677778 20 H 1.087115 2.161753 3.423257 3.882161 4.972703 21 H 2.129491 3.392498 3.890823 3.419051 4.327630 22 H 4.563092 4.793743 3.995764 2.620102 2.380144 23 H 4.144003 5.186310 5.219288 4.224234 4.728782 24 C 6.651571 7.563162 7.325014 6.102507 6.227089 25 C 8.025744 8.890831 8.561684 7.284887 7.274517 26 H 8.721377 9.656448 9.407674 8.168327 8.207345 27 H 6.335387 7.373870 7.320154 6.212893 6.501732 28 H 6.551702 6.966608 6.256012 4.928111 4.610599 29 H 8.855704 9.322809 8.578399 7.212984 6.781050 30 H 11.901384 12.526629 11.874808 10.497191 10.109322 31 H 10.900227 11.496892 10.840659 9.477434 9.097910 32 H 10.758522 11.237117 10.461495 9.078718 8.584495 33 O 4.459768 5.260494 5.108486 4.093099 4.445992 34 H 5.154925 6.072557 6.025686 5.045582 5.409276 35 H 4.301951 4.755988 4.236277 3.031921 3.133645 36 O 5.096825 5.488635 4.990367 3.946207 3.973186 37 H 5.926191 6.221513 5.559973 4.429000 4.224049 16 17 18 19 20 16 H 0.000000 17 N 2.677172 0.000000 18 O 2.435483 1.245793 0.000000 19 O 3.916287 1.245772 2.177803 0.000000 20 H 4.315883 2.672675 3.911859 2.431084 0.000000 21 H 4.977796 4.584223 5.672881 4.767315 2.458862 22 H 4.685157 6.198485 6.723666 7.037999 5.527026 23 H 6.248538 6.523943 7.489634 6.864177 4.611856 24 C 8.246629 8.951845 9.820836 9.383987 7.169628 25 C 9.432661 10.292501 11.121508 10.759424 8.561675 26 H 10.303256 11.032923 11.905029 11.430083 9.176595 27 H 8.301371 8.706892 9.658412 9.016867 6.721309 28 H 6.913972 8.360850 8.926639 9.112640 7.383982 29 H 9.193904 10.734835 11.291155 11.479582 9.649425 30 H 12.540044 13.957284 14.593584 14.612589 12.586746 31 H 11.499948 12.916108 13.540159 13.581805 11.601249 32 H 11.045739 12.659547 13.200471 13.411429 11.541071 33 O 6.031631 6.578880 7.421875 7.037372 5.042757 34 H 6.966736 7.349847 8.249157 7.703089 5.599260 35 H 5.045047 6.139627 6.799201 6.837152 5.143803 36 O 5.697449 6.768809 7.373771 7.440742 5.862971 37 H 6.169135 7.513478 8.029905 8.262295 6.746190 21 22 23 24 25 21 H 0.000000 22 H 3.793019 0.000000 23 H 2.155440 3.073863 0.000000 24 C 4.722653 3.993742 2.578079 0.000000 25 C 6.116703 4.973624 3.970982 1.394436 0.000000 26 H 6.751771 5.960573 4.651955 2.166469 1.089892 27 H 4.317492 4.466262 2.315428 1.091159 2.147087 28 H 5.303762 2.422515 3.803130 3.395313 3.874645 29 H 7.401733 4.607779 5.530729 3.878590 3.419321 30 H 10.181761 7.893831 8.070917 5.646966 4.374081 31 H 9.239302 6.862857 7.200055 5.046109 4.028884 32 H 9.228933 6.493037 7.228106 5.053813 4.034759 33 O 2.977560 2.775090 2.086155 3.535206 4.700481 34 H 3.481064 3.620532 2.343626 3.376443 4.447055 35 H 3.309147 1.886367 2.561786 3.543770 4.623567 36 O 4.225033 3.102653 3.515728 4.014452 4.889627 37 H 5.047812 3.205431 4.092776 4.075361 4.717184 26 27 28 29 30 26 H 0.000000 27 H 2.483188 0.000000 28 H 4.964446 4.304573 0.000000 29 H 4.317344 4.969721 2.451529 0.000000 30 H 4.446229 6.520825 5.971926 3.634370 0.000000 31 H 4.467689 6.039279 4.667900 2.339476 1.791916 32 H 4.475172 6.049068 4.675139 2.342018 1.791820 33 O 5.605583 3.790443 2.893295 5.021991 8.102114 34 H 5.279800 3.602991 3.218967 5.009019 7.841257 35 H 5.390958 3.654892 3.699160 5.404513 8.114912 36 O 5.470115 4.002203 4.713412 5.998242 8.265802 37 H 5.318508 4.269313 4.517885 5.510466 7.667913 31 32 33 34 35 31 H 0.000000 32 H 1.798000 0.000000 33 O 6.837538 7.152652 0.000000 34 H 6.559461 7.084967 0.967247 0.000000 35 H 7.428735 6.865512 3.553189 4.251818 0.000000 36 O 7.862411 7.052806 4.841042 5.455104 1.360436 37 H 7.349095 6.377014 5.216640 5.810388 1.867695 36 37 36 O 0.000000 37 H 0.967065 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.999307 -0.914823 -0.621946 2 8 0 -6.298374 -0.072590 0.296908 3 6 0 -4.950680 0.093842 0.120181 4 6 0 -4.203530 -0.509156 -0.903321 5 6 0 -2.827298 -0.266206 -0.988418 6 6 0 -2.168018 0.567683 -0.075885 7 6 0 -0.676579 0.838133 -0.183791 8 6 0 0.175385 -0.405351 -0.019043 9 6 0 1.625352 -0.246341 -0.091982 10 6 0 2.301741 0.945921 0.291859 11 6 0 3.683642 1.030377 0.305694 12 6 0 4.453654 -0.085840 -0.072565 13 6 0 3.823164 -1.283181 -0.464240 14 6 0 2.441823 -1.350357 -0.470772 15 1 0 1.959217 -2.278786 -0.778115 16 1 0 4.426025 -2.137653 -0.761464 17 7 0 5.881933 -0.001072 -0.066768 18 8 0 6.548534 -0.998028 -0.403993 19 8 0 6.423629 1.066975 0.276437 20 1 0 4.182035 1.950814 0.599328 21 1 0 1.726539 1.823729 0.579683 22 1 0 -0.165954 -1.211217 -0.683079 23 1 0 -0.414483 1.575093 0.591023 24 6 0 -2.936695 1.166824 0.934908 25 6 0 -4.307819 0.935997 1.040682 26 1 0 -4.895410 1.405778 1.829293 27 1 0 -2.454406 1.827683 1.656913 28 1 0 -2.265157 -0.736771 -1.795204 29 1 0 -4.674181 -1.161923 -1.634437 30 1 0 -8.044353 -0.901220 -0.299291 31 1 0 -6.926088 -0.528003 -1.648793 32 1 0 -6.616650 -1.945178 -0.586405 33 8 0 -0.378435 1.435410 -1.490137 34 1 0 -0.960858 2.199681 -1.600767 35 1 0 -0.064264 -0.894823 1.173782 36 8 0 -0.253262 -1.428754 2.410707 37 1 0 -0.931294 -2.108935 2.297382 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0461182 0.0959714 0.0950889 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1547.8642526354 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.63D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003288 0.000707 0.000215 Ang= -0.39 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 26142912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 973. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2827 2377. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 633. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2287 1836. Error on total polarization charges = 0.02661 SCF Done: E(RB3LYP) = -1012.24806570 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0062 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 -0.000019423 -0.000025283 -0.000028194 2 8 0.000091351 0.000012717 -0.000006464 3 6 -0.000067513 0.000114754 0.000201325 4 6 0.000235444 0.000034369 -0.000065291 5 6 -0.000186007 -0.000157301 -0.000134134 6 6 0.000241065 -0.000435820 0.000911761 7 6 -0.001344196 0.000913848 -0.003115052 8 6 -0.000624244 -0.000058705 0.001451220 9 6 0.000379362 -0.000750531 0.000881509 10 6 0.000223164 -0.000053010 0.000041160 11 6 -0.000044616 0.000032928 -0.000058399 12 6 -0.000096081 -0.000074226 -0.000059392 13 6 0.000156180 0.000109521 0.000018236 14 6 -0.000062866 0.000106687 0.000047874 15 1 -0.000019842 0.000001361 0.000016639 16 1 0.000008631 0.000004204 0.000004017 17 7 0.000172442 0.000010464 0.000010634 18 8 -0.000073950 0.000115605 0.000052127 19 8 -0.000059669 -0.000122809 -0.000047901 20 1 -0.000005987 -0.000004560 0.000008961 21 1 0.000152036 -0.000071345 0.000077857 22 1 -0.000275447 -0.000042041 0.000040563 23 1 -0.000169015 0.000099307 -0.000032240 24 6 0.000283022 -0.000236351 0.000162041 25 6 -0.000210068 -0.000012861 -0.000015863 26 1 -0.000009698 -0.000003024 -0.000009875 27 1 -0.000006486 0.000012584 -0.000002649 28 1 -0.000019830 0.000006191 0.000063977 29 1 0.000014761 0.000002042 -0.000004999 30 1 0.000005291 -0.000005324 0.000000358 31 1 -0.000008817 -0.000011421 0.000012249 32 1 -0.000000418 -0.000003286 0.000004063 33 8 0.000040031 -0.000650266 0.002162871 34 1 0.000138248 0.000104006 -0.000280095 35 1 0.001151852 -0.000309591 -0.001274489 36 8 0.000166152 0.000789622 -0.000793609 37 1 -0.000154859 0.000557543 -0.000240796 ------------------------------------------------------------------- Cartesian Forces: Max 0.003115052 RMS 0.000503312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002663309 RMS 0.000401195 Search for a saddle point. Step number 32 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06084 -0.00070 0.00200 0.00325 0.00422 Eigenvalues --- 0.00439 0.00440 0.00745 0.01351 0.01442 Eigenvalues --- 0.01585 0.01704 0.01755 0.01798 0.01838 Eigenvalues --- 0.01995 0.02053 0.02097 0.02143 0.02272 Eigenvalues --- 0.02308 0.02389 0.02419 0.02558 0.02721 Eigenvalues --- 0.02790 0.02807 0.02855 0.03221 0.04083 Eigenvalues --- 0.04747 0.05023 0.05699 0.05986 0.06856 Eigenvalues --- 0.07559 0.07750 0.08309 0.08406 0.08846 Eigenvalues --- 0.10785 0.10796 0.11075 0.11345 0.11361 Eigenvalues --- 0.11687 0.11740 0.12209 0.12448 0.12554 Eigenvalues --- 0.12753 0.14459 0.15034 0.16649 0.17315 Eigenvalues --- 0.17703 0.18078 0.18094 0.18409 0.18838 Eigenvalues --- 0.19413 0.19766 0.20885 0.21540 0.21853 Eigenvalues --- 0.22116 0.23976 0.25544 0.27964 0.29269 Eigenvalues --- 0.32088 0.32679 0.32990 0.33155 0.33929 Eigenvalues --- 0.34024 0.34265 0.34550 0.35484 0.35675 Eigenvalues --- 0.35739 0.35851 0.36105 0.36478 0.36510 Eigenvalues --- 0.36712 0.36784 0.37426 0.39417 0.40359 Eigenvalues --- 0.41127 0.41957 0.44198 0.44869 0.45148 Eigenvalues --- 0.45915 0.46418 0.49071 0.49873 0.50375 Eigenvalues --- 0.51794 0.52326 0.52352 0.52576 0.68028 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D35 D43 1 0.82576 -0.52161 -0.05404 -0.05373 0.05266 D39 D32 D33 D38 R16 1 0.05196 -0.05021 0.04991 -0.04815 -0.04691 RFO step: Lambda0=3.246559883D-08 Lambda=-1.22023162D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08283562 RMS(Int)= 0.04486806 Iteration 2 RMS(Cart)= 0.02553127 RMS(Int)= 0.01949002 Iteration 3 RMS(Cart)= 0.01898583 RMS(Int)= 0.00149357 Iteration 4 RMS(Cart)= 0.00150361 RMS(Int)= 0.00011210 Iteration 5 RMS(Cart)= 0.00000488 RMS(Int)= 0.00011206 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70234 0.00004 0.00000 0.00035 0.00035 2.70269 R2 2.06699 -0.00000 0.00000 -0.00004 -0.00004 2.06696 R3 2.07819 -0.00001 0.00000 -0.00015 -0.00015 2.07804 R4 2.07812 -0.00000 0.00000 -0.00005 -0.00005 2.07807 R5 2.58776 -0.00006 0.00000 -0.00064 -0.00064 2.58712 R6 2.65195 0.00017 0.00000 0.00089 0.00089 2.65284 R7 2.65223 -0.00011 0.00000 -0.00058 -0.00058 2.65166 R8 2.64581 -0.00017 0.00000 -0.00100 -0.00100 2.64480 R9 2.05463 -0.00000 0.00000 -0.00001 -0.00001 2.05462 R10 2.64746 0.00007 0.00000 0.00067 0.00067 2.64813 R11 2.06001 -0.00006 0.00000 -0.00022 -0.00022 2.05979 R12 2.87162 -0.00015 0.00000 0.00150 0.00150 2.87312 R13 2.65339 -0.00000 0.00000 -0.00000 -0.00000 2.65339 R14 2.86543 0.00041 0.00000 0.00528 0.00528 2.87071 R15 2.08054 0.00056 0.00000 0.00186 0.00182 2.08236 R16 2.77228 -0.00116 0.00000 -0.02754 -0.02759 2.74469 R17 2.75991 0.00058 0.00000 -0.00080 -0.00080 2.75911 R18 2.07601 0.00008 0.00000 0.00106 0.00106 2.07707 R19 2.47824 -0.00266 0.00000 -0.04539 -0.04539 2.43285 R20 2.69001 0.00016 0.00000 0.00159 0.00159 2.69160 R21 2.69175 -0.00004 0.00000 0.00066 0.00066 2.69242 R22 2.61642 -0.00003 0.00000 -0.00079 -0.00079 2.61563 R23 2.05646 -0.00011 0.00000 0.00017 0.00017 2.05663 R24 2.66038 -0.00005 0.00000 0.00057 0.00057 2.66095 R25 2.05435 -0.00001 0.00000 0.00000 0.00000 2.05435 R26 2.66213 -0.00018 0.00000 0.00008 0.00008 2.66221 R27 2.70383 0.00004 0.00000 -0.00160 -0.00160 2.70223 R28 2.61347 0.00009 0.00000 -0.00028 -0.00028 2.61319 R29 2.05442 0.00000 0.00000 0.00001 0.00001 2.05443 R30 2.06088 0.00000 0.00000 -0.00001 -0.00001 2.06087 R31 2.35421 -0.00014 0.00000 0.00045 0.00045 2.35466 R32 2.35417 -0.00015 0.00000 0.00043 0.00043 2.35460 R33 3.94226 -0.00075 0.00000 -0.02321 -0.02315 3.91911 R34 2.63510 0.00011 0.00000 0.00069 0.00069 2.63580 R35 2.06199 0.00000 0.00000 -0.00013 -0.00013 2.06186 R36 2.05960 -0.00000 0.00000 -0.00007 -0.00007 2.05953 R37 1.82783 -0.00001 0.00000 0.00011 0.00011 1.82795 R38 2.57085 -0.00158 0.00000 -0.01272 -0.01272 2.55813 R39 1.82749 -0.00023 0.00000 -0.00123 -0.00123 1.82626 A1 1.84569 -0.00001 0.00000 -0.00020 -0.00020 1.84548 A2 1.93924 0.00002 0.00000 0.00029 0.00029 1.93953 A3 1.93961 -0.00001 0.00000 -0.00030 -0.00030 1.93931 A4 1.91205 -0.00000 0.00000 -0.00012 -0.00012 1.91193 A5 1.91195 -0.00000 0.00000 0.00015 0.00015 1.91210 A6 1.91407 0.00000 0.00000 0.00016 0.00016 1.91423 A7 2.06128 0.00005 0.00000 0.00060 0.00060 2.06188 A8 2.17229 -0.00002 0.00000 -0.00038 -0.00039 2.17190 A9 2.02536 -0.00001 0.00000 0.00034 0.00034 2.02570 A10 2.08553 0.00003 0.00000 0.00004 0.00004 2.08557 A11 2.08644 0.00005 0.00000 0.00043 0.00043 2.08687 A12 2.11523 -0.00001 0.00000 -0.00029 -0.00029 2.11493 A13 2.08152 -0.00004 0.00000 -0.00014 -0.00014 2.08138 A14 2.12499 -0.00007 0.00000 -0.00010 -0.00010 2.12489 A15 2.06799 0.00005 0.00000 -0.00044 -0.00044 2.06755 A16 2.09017 0.00003 0.00000 0.00054 0.00054 2.09071 A17 2.11946 0.00023 0.00000 0.00276 0.00276 2.12222 A18 2.05472 0.00006 0.00000 -0.00045 -0.00045 2.05427 A19 2.10886 -0.00029 0.00000 -0.00231 -0.00231 2.10655 A20 1.97990 -0.00102 0.00000 -0.01312 -0.01331 1.96659 A21 1.87843 -0.00024 0.00000 -0.01381 -0.01398 1.86445 A22 1.91257 0.00122 0.00000 0.02855 0.02861 1.94118 A23 1.91634 0.00024 0.00000 -0.00419 -0.00438 1.91196 A24 1.89277 -0.00003 0.00000 0.00371 0.00375 1.89652 A25 2.05229 0.00204 0.00000 0.03636 0.03584 2.08813 A26 1.94047 -0.00081 0.00000 -0.01056 -0.01099 1.92948 A27 1.87782 -0.00045 0.00000 0.00259 0.00310 1.88092 A28 1.93708 -0.00029 0.00000 0.01134 0.01117 1.94825 A29 1.84158 -0.00111 0.00000 -0.05677 -0.05644 1.78514 A30 1.79181 0.00037 0.00000 0.01025 0.01030 1.80211 A31 2.15252 0.00055 0.00000 0.00145 0.00144 2.15396 A32 2.09205 -0.00033 0.00000 -0.00057 -0.00058 2.09147 A33 2.03590 -0.00022 0.00000 -0.00132 -0.00132 2.03457 A34 2.12709 0.00008 0.00000 0.00062 0.00062 2.12771 A35 2.08952 0.00008 0.00000 0.00021 0.00021 2.08973 A36 2.06657 -0.00015 0.00000 -0.00081 -0.00082 2.06575 A37 2.08847 0.00004 0.00000 0.00046 0.00046 2.08893 A38 2.10822 -0.00002 0.00000 -0.00031 -0.00031 2.10791 A39 2.08648 -0.00002 0.00000 -0.00013 -0.00014 2.08634 A40 2.09879 -0.00003 0.00000 -0.00093 -0.00093 2.09786 A41 2.09200 0.00003 0.00000 0.00054 0.00054 2.09254 A42 2.09237 0.00000 0.00000 0.00040 0.00040 2.09277 A43 2.08245 -0.00000 0.00000 0.00074 0.00074 2.08319 A44 2.08962 -0.00001 0.00000 -0.00026 -0.00026 2.08936 A45 2.11111 0.00001 0.00000 -0.00048 -0.00048 2.11063 A46 2.13366 0.00014 0.00000 0.00043 0.00043 2.13409 A47 2.07273 -0.00009 0.00000 -0.00071 -0.00071 2.07202 A48 2.07679 -0.00004 0.00000 0.00028 0.00028 2.07707 A49 2.07788 0.00000 0.00000 0.00024 0.00024 2.07812 A50 2.07827 0.00000 0.00000 0.00041 0.00041 2.07868 A51 2.12704 -0.00001 0.00000 -0.00065 -0.00065 2.12639 A52 2.12030 0.00000 0.00000 0.00070 0.00069 2.12100 A53 2.08610 -0.00000 0.00000 -0.00040 -0.00040 2.08569 A54 2.07678 -0.00000 0.00000 -0.00029 -0.00029 2.07649 A55 2.09435 -0.00007 0.00000 -0.00062 -0.00062 2.09373 A56 2.07859 0.00002 0.00000 0.00022 0.00022 2.07881 A57 2.11023 0.00005 0.00000 0.00040 0.00040 2.11063 A58 1.87672 0.00037 0.00000 0.01349 0.01349 1.89021 A59 1.62161 0.00021 0.00000 0.00042 0.00044 1.62205 A60 1.84097 -0.00076 0.00000 -0.01176 -0.01176 1.82921 A61 3.18398 -0.00082 0.00000 -0.00274 -0.00267 3.18131 A62 3.11931 0.00135 0.00000 0.03373 0.03385 3.15317 D1 -3.13868 -0.00000 0.00000 -0.00199 -0.00199 -3.14066 D2 -1.06537 -0.00000 0.00000 -0.00209 -0.00209 -1.06747 D3 1.07113 0.00001 0.00000 -0.00189 -0.00189 1.06924 D4 -0.00226 0.00003 0.00000 0.00567 0.00567 0.00341 D5 3.13437 0.00005 0.00000 0.00519 0.00519 3.13956 D6 3.14072 0.00001 0.00000 -0.00007 -0.00007 3.14065 D7 0.00080 0.00001 0.00000 0.00059 0.00059 0.00139 D8 0.00425 -0.00002 0.00000 0.00042 0.00043 0.00467 D9 -3.13567 -0.00002 0.00000 0.00109 0.00109 -3.13458 D10 -3.13815 -0.00003 0.00000 -0.00132 -0.00132 -3.13946 D11 -0.00180 -0.00002 0.00000 -0.00195 -0.00195 -0.00375 D12 -0.00125 -0.00001 0.00000 -0.00178 -0.00178 -0.00303 D13 3.13509 0.00001 0.00000 -0.00241 -0.00241 3.13268 D14 -0.00044 -0.00000 0.00000 0.00134 0.00134 0.00090 D15 -3.13278 -0.00000 0.00000 0.00081 0.00081 -3.13197 D16 3.13952 -0.00000 0.00000 0.00069 0.00069 3.14021 D17 0.00718 -0.00000 0.00000 0.00015 0.00015 0.00733 D18 -3.13009 -0.00001 0.00000 -0.00132 -0.00132 -3.13140 D19 -0.00622 0.00004 0.00000 -0.00169 -0.00169 -0.00791 D20 0.00214 -0.00001 0.00000 -0.00078 -0.00078 0.00136 D21 3.12600 0.00005 0.00000 -0.00115 -0.00115 3.12485 D22 -1.09235 -0.00023 0.00000 -0.01284 -0.01275 -1.10510 D23 3.06719 0.00029 0.00000 0.01061 0.01049 3.07768 D24 1.02565 -0.00008 0.00000 0.00368 0.00371 1.02936 D25 2.06752 -0.00029 0.00000 -0.01248 -0.01238 2.05514 D26 -0.05612 0.00023 0.00000 0.01097 0.01086 -0.04527 D27 -2.09766 -0.00014 0.00000 0.00405 0.00407 -2.09359 D28 0.00930 -0.00007 0.00000 0.00030 0.00030 0.00960 D29 -3.13365 -0.00002 0.00000 0.00462 0.00462 -3.12903 D30 3.13327 -0.00001 0.00000 -0.00001 -0.00001 3.13326 D31 -0.00968 0.00005 0.00000 0.00430 0.00431 -0.00537 D32 -3.13006 0.00106 0.00000 0.05526 0.05525 -3.07481 D33 0.89324 0.00038 0.00000 0.01526 0.01524 0.90847 D34 -1.05602 0.00059 0.00000 0.00697 0.00688 -1.04914 D35 -1.02773 0.00024 0.00000 0.02575 0.02580 -1.00194 D36 2.99556 -0.00044 0.00000 -0.01425 -0.01421 2.98135 D37 1.04630 -0.00023 0.00000 -0.02254 -0.02257 1.02373 D38 1.02406 0.00021 0.00000 0.02486 0.02491 1.04897 D39 -1.23583 -0.00047 0.00000 -0.01514 -0.01510 -1.25093 D40 3.09810 -0.00027 0.00000 -0.02343 -0.02346 3.07464 D41 0.92154 0.00024 0.00000 0.02075 0.02069 0.94223 D42 3.09124 -0.00026 0.00000 0.02535 0.02548 3.11672 D43 0.51343 -0.00011 0.00000 0.00560 0.00518 0.51861 D44 -2.71012 -0.00016 0.00000 -0.00105 -0.00147 -2.71160 D45 2.77490 0.00032 0.00000 0.03526 0.03544 2.81034 D46 -0.44865 0.00027 0.00000 0.02861 0.02878 -0.41987 D47 -1.57975 0.00005 0.00000 0.02298 0.02323 -1.55652 D48 1.47989 -0.00000 0.00000 0.01633 0.01657 1.49646 D49 1.66017 -0.00102 0.00000 -0.55171 -0.55225 1.10791 D50 -2.41913 0.00029 0.00000 -0.54874 -0.54811 -2.96724 D51 -0.39741 0.00003 0.00000 -0.54709 -0.54716 -0.94458 D52 3.05542 -0.00003 0.00000 -0.00510 -0.00510 3.05032 D53 -0.09173 0.00001 0.00000 0.00057 0.00057 -0.09116 D54 -0.00665 0.00003 0.00000 0.00133 0.00133 -0.00532 D55 3.12938 0.00007 0.00000 0.00699 0.00699 3.13638 D56 -3.05959 -0.00000 0.00000 0.00570 0.00570 -3.05389 D57 0.08428 -0.00001 0.00000 0.00313 0.00312 0.08740 D58 0.00540 -0.00002 0.00000 -0.00039 -0.00039 0.00501 D59 -3.13392 -0.00003 0.00000 -0.00297 -0.00296 -3.13689 D60 0.00377 -0.00003 0.00000 -0.00132 -0.00132 0.00244 D61 3.13861 0.00001 0.00000 0.00138 0.00138 3.13999 D62 -3.13234 -0.00007 0.00000 -0.00692 -0.00692 -3.13926 D63 0.00250 -0.00003 0.00000 -0.00422 -0.00421 -0.00171 D64 0.00069 0.00001 0.00000 0.00035 0.00035 0.00103 D65 3.13573 0.00004 0.00000 0.00316 0.00316 3.13889 D66 -3.13424 -0.00003 0.00000 -0.00232 -0.00232 -3.13656 D67 0.00080 -0.00000 0.00000 0.00049 0.00049 0.00129 D68 -0.00192 0.00000 0.00000 0.00057 0.00057 -0.00135 D69 3.13402 0.00002 0.00000 0.00151 0.00151 3.13553 D70 -3.13696 -0.00002 0.00000 -0.00224 -0.00224 -3.13920 D71 -0.00102 -0.00001 0.00000 -0.00130 -0.00130 -0.00232 D72 3.14134 -0.00002 0.00000 0.00184 0.00184 -3.14001 D73 0.00086 0.00000 0.00000 0.00210 0.00210 0.00296 D74 -0.00678 0.00001 0.00000 0.00463 0.00463 -0.00215 D75 3.13593 0.00003 0.00000 0.00489 0.00489 3.14082 D76 -0.00126 0.00000 0.00000 -0.00054 -0.00054 -0.00180 D77 3.13805 0.00001 0.00000 0.00205 0.00205 3.14010 D78 -3.13713 -0.00001 0.00000 -0.00150 -0.00150 -3.13863 D79 0.00218 -0.00000 0.00000 0.00109 0.00109 0.00327 D80 -2.10906 -0.00013 0.00000 -0.02510 -0.02504 -2.13409 D81 -0.00569 0.00005 0.00000 0.00142 0.00142 -0.00428 D82 3.14124 0.00004 0.00000 0.00206 0.00206 -3.13988 D83 3.13725 -0.00000 0.00000 -0.00288 -0.00288 3.13437 D84 0.00100 -0.00001 0.00000 -0.00223 -0.00223 -0.00123 Item Value Threshold Converged? Maximum Force 0.002663 0.000450 NO RMS Force 0.000401 0.000300 NO Maximum Displacement 0.894849 0.001800 NO RMS Displacement 0.107267 0.001200 NO Predicted change in Energy=-1.143388D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.983301 -1.024839 -0.667555 2 8 0 -6.282423 -0.313948 0.356595 3 6 0 -4.949490 -0.062419 0.171387 4 6 0 -4.217973 -0.451967 -0.961686 5 6 0 -2.856243 -0.139793 -1.045551 6 6 0 -2.194709 0.554732 -0.023916 7 6 0 -0.718280 0.903499 -0.124467 8 6 0 0.171659 -0.326436 -0.179096 9 6 0 1.622991 -0.167591 -0.192301 10 6 0 2.298324 0.922918 0.426927 11 6 0 3.679558 0.988572 0.487750 12 6 0 4.452366 -0.044068 -0.077240 13 6 0 3.823632 -1.138637 -0.702760 14 6 0 2.442652 -1.188515 -0.754286 15 1 0 1.961934 -2.037766 -1.241129 16 1 0 4.428076 -1.928703 -1.141348 17 7 0 5.879695 0.020894 -0.019850 18 8 0 6.548474 -0.900467 -0.526237 19 8 0 6.420025 0.996229 0.536278 20 1 0 4.175978 1.830521 0.963681 21 1 0 1.722306 1.733838 0.868579 22 1 0 -0.167826 -1.013649 -0.966873 23 1 0 -0.469687 1.499083 0.768699 24 6 0 -2.948033 0.941918 1.095960 25 6 0 -4.305603 0.639729 1.201607 26 1 0 -4.881470 0.946409 2.074596 27 1 0 -2.465159 1.494480 1.903414 28 1 0 -2.307784 -0.442903 -1.937404 29 1 0 -4.690753 -0.991280 -1.778849 30 1 0 -8.015388 -1.110964 -0.315777 31 1 0 -6.963508 -0.472324 -1.618118 32 1 0 -6.559335 -2.028874 -0.813958 33 8 0 -0.450157 1.723451 -1.292940 34 1 0 -1.035213 2.493247 -1.264560 35 1 0 -0.020416 -0.998699 0.901919 36 8 0 -0.171280 -1.690416 2.055733 37 1 0 -1.095115 -1.974121 2.054605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430202 0.000000 3 C 2.401346 1.369043 0.000000 4 C 2.839319 2.453337 1.403822 0.000000 5 C 4.237782 3.706083 2.422520 1.399570 0.000000 6 C 5.083299 4.196283 2.829812 2.446723 1.401331 7 C 6.577532 5.716055 4.350134 3.845267 2.551027 8 C 7.205540 6.476287 5.139913 4.460614 3.154960 9 C 8.661929 7.925798 6.583376 5.898279 4.559863 10 C 9.546738 8.669717 7.318947 6.802991 5.465080 11 C 10.912613 10.047628 8.698571 8.157636 6.807416 12 C 11.492818 10.746941 9.405161 8.724873 7.373097 13 C 10.807589 10.194836 8.882006 8.075021 6.762834 14 C 9.427773 8.838883 7.534502 6.704435 5.409523 15 H 9.020656 8.572846 7.325638 6.386243 5.182218 16 H 11.456919 10.934626 9.651167 8.773095 7.501379 17 N 12.921677 12.172548 10.831194 10.152515 8.797414 18 O 13.533084 12.874599 11.549553 10.784579 9.449709 19 O 13.608198 12.771101 11.424524 10.840118 9.478495 20 H 11.633723 10.693243 9.353348 8.909277 7.574383 21 H 9.260540 8.278360 6.944456 6.588971 5.304479 22 H 6.822053 6.295192 5.006474 4.088912 2.827967 23 H 7.131632 6.102853 4.781601 4.566233 3.416587 24 C 4.823018 3.638958 2.422676 2.790981 2.400957 25 C 3.665327 2.351885 1.403195 2.424731 2.785322 26 H 3.977801 2.550039 2.155126 3.408033 3.875138 27 H 5.776717 4.498285 3.405254 3.881986 3.394141 28 H 4.879715 4.590948 3.401525 2.144978 1.089993 29 H 2.547916 2.748146 2.175579 1.087260 2.151321 30 H 1.093786 2.022495 3.276661 3.907919 5.300238 31 H 1.099653 2.094863 2.725182 2.822991 4.160293 32 H 1.099667 2.094718 2.725701 2.826735 4.163550 33 O 7.115207 6.394316 5.057428 4.363326 3.053216 34 H 6.936361 6.167796 4.890291 4.346952 3.208897 35 H 7.137625 6.322894 5.070115 4.625086 3.545740 36 O 7.366337 6.490593 5.388175 5.197529 4.385364 37 H 6.556068 5.705048 4.696522 4.600784 4.009650 6 7 8 9 10 6 C 0.000000 7 C 1.520392 0.000000 8 C 2.529869 1.519117 0.000000 9 C 3.889080 2.575536 1.460059 0.000000 10 C 4.530581 3.066645 2.539853 1.424333 0.000000 11 C 5.912447 4.441061 3.805165 2.455330 1.384131 12 C 6.674205 5.256966 4.291219 2.834406 2.414362 13 C 6.288780 5.013353 3.777671 2.458926 2.802279 14 C 5.007741 3.842484 2.496284 1.424766 2.423684 15 H 5.047805 4.132980 2.694745 2.170825 3.414853 16 H 7.160823 5.961577 4.648685 3.445389 3.889354 17 N 8.092033 6.657568 5.720810 4.264363 3.720145 18 O 8.877679 7.498095 6.412003 4.990892 4.721973 19 O 8.644210 7.169419 6.426762 4.989672 4.123803 20 H 6.571806 5.098744 4.689667 3.441872 2.153470 21 H 4.186866 2.762619 2.783318 2.179624 1.088322 22 H 2.730795 2.165203 1.099138 2.126689 3.431453 23 H 2.120316 1.101936 2.154568 2.842644 2.847922 24 C 1.404113 2.542187 3.600968 4.876975 5.288878 25 C 2.442336 3.833658 4.783900 6.143531 6.655237 26 H 3.431595 4.708489 5.677444 6.977666 7.366464 27 H 2.161220 2.741012 3.821701 4.885435 5.019708 28 H 2.160902 2.761533 3.041850 4.309545 5.354602 29 H 3.420552 4.701884 5.161810 6.561933 7.574747 30 H 6.061355 7.572480 8.225686 9.685224 10.538545 31 H 5.132034 6.567097 7.280294 8.709408 9.586993 32 H 5.133142 6.572072 6.971917 8.414351 9.418651 33 O 2.453526 1.452426 2.414402 3.014198 3.339602 34 H 2.577106 1.981807 3.253519 3.910990 4.054569 35 H 2.828050 2.271308 1.287410 2.142159 3.048735 36 O 3.668773 3.432328 2.640552 3.254545 3.947336 37 H 3.453180 3.629195 3.051066 3.962352 4.749483 11 12 13 14 15 11 C 0.000000 12 C 1.408116 0.000000 13 C 2.441944 1.408781 0.000000 14 C 2.795049 2.409793 1.382841 0.000000 15 H 3.885611 3.395839 2.136397 1.090565 0.000000 16 H 3.424139 2.164432 1.087160 2.153974 2.470569 17 N 2.456555 1.429958 2.457290 3.716898 4.591128 18 O 3.581524 2.308394 2.740921 4.122227 4.779212 19 O 2.740907 2.308744 3.582474 4.717855 5.677928 20 H 1.087117 2.161942 3.423022 3.882063 4.972608 21 H 2.128683 3.392456 3.890475 3.419465 4.328197 22 H 4.574624 4.803927 4.002139 2.624951 2.379057 23 H 4.189963 5.227192 5.249319 4.245514 4.739356 24 C 6.655604 7.557412 7.308868 6.084541 6.200668 25 C 8.024593 8.877221 8.536607 7.259955 7.240025 26 H 8.706954 9.629742 9.372295 8.136536 8.168935 27 H 6.325947 7.358144 7.298928 6.192612 6.477968 28 H 6.616552 7.022743 6.293064 4.952004 4.610735 29 H 8.894908 9.348225 8.583381 7.209306 6.755925 30 H 11.909050 12.515593 11.845375 10.467516 10.062912 31 H 10.947317 11.527354 10.846393 9.472855 9.069523 32 H 10.753341 11.213375 10.421655 9.041323 8.531974 33 O 4.556912 5.351335 5.177367 4.139811 4.468514 34 H 5.250114 6.161268 6.092173 5.090314 5.432635 35 H 4.220260 4.677163 4.167887 2.974180 3.098714 36 O 4.946160 5.351461 4.886007 3.870498 3.942151 37 H 5.833531 6.248552 5.700453 4.585067 4.495716 16 17 18 19 20 16 H 0.000000 17 N 2.676916 0.000000 18 O 2.435512 1.246033 0.000000 19 O 3.916313 1.245999 2.177818 0.000000 20 H 4.315839 2.672965 3.912402 2.431967 0.000000 21 H 4.977470 4.583380 5.672475 4.766870 2.457417 22 H 4.689359 6.208031 6.731691 7.049741 5.539402 23 H 6.275833 6.566697 7.529229 6.911947 4.661552 24 C 8.225144 8.945507 9.808647 9.384919 7.180435 25 C 9.400183 10.276926 11.098137 10.752156 8.568069 26 H 10.260419 11.002088 11.866713 11.405818 9.168050 27 H 8.276802 8.689476 9.637664 9.003544 6.715707 28 H 6.943567 8.421813 8.979647 9.185034 7.458145 29 H 9.189027 10.763501 11.309178 11.522126 9.700667 30 H 12.497603 13.944246 14.566903 14.613261 12.606298 31 H 11.494196 12.951664 13.562786 13.635139 11.664344 32 H 10.992744 12.631770 13.159435 13.395453 11.545643 33 O 6.095766 6.677311 7.513562 7.146627 5.148293 34 H 7.029676 7.448341 8.341146 7.814387 5.706204 35 H 4.982864 6.058097 6.723064 6.752237 5.061425 36 O 5.606442 6.622003 7.241939 7.278193 5.699844 37 H 6.381365 7.545291 8.138668 8.222263 6.591648 21 22 23 24 25 21 H 0.000000 22 H 3.806596 0.000000 23 H 2.206789 3.068738 0.000000 24 C 4.742458 3.976063 2.561197 0.000000 25 C 6.135444 4.955519 3.954763 1.394803 0.000000 26 H 6.759021 5.942289 4.634074 2.167008 1.089855 27 H 4.320074 4.450506 2.295541 1.091088 2.147176 28 H 5.371533 2.418078 3.804327 3.395430 3.875147 29 H 7.454024 4.595288 5.523523 3.877996 3.419306 30 H 10.213632 7.875127 8.057669 5.646717 4.373772 31 H 9.300225 6.848244 7.193960 5.048796 4.031374 32 H 9.250649 6.473442 7.213536 5.051227 4.032772 33 O 3.064615 2.770874 2.073904 3.543589 4.718229 34 H 3.568037 3.624817 2.332878 3.411387 4.495883 35 H 3.241134 1.874657 2.541360 3.517753 4.597509 36 O 4.089073 3.097447 3.452305 3.944706 4.822006 37 H 4.805567 3.303286 3.756043 3.585469 4.226944 26 27 28 29 30 26 H 0.000000 27 H 2.483594 0.000000 28 H 4.964895 4.304661 0.000000 29 H 4.317412 4.969037 2.450387 0.000000 30 H 4.446134 6.520597 5.970990 3.634295 0.000000 31 H 4.470327 6.041908 4.666752 2.336785 1.791760 32 H 4.473397 6.046520 4.674732 2.345040 1.791880 33 O 5.619664 3.785412 2.925611 5.058510 8.137658 34 H 5.323191 3.616399 3.270037 5.076357 7.912861 35 H 5.365487 3.632589 3.688186 5.385037 8.087952 36 O 5.398063 3.927932 4.697455 5.968120 8.215221 37 H 4.781880 3.732435 4.444247 5.346959 7.365727 31 32 33 34 35 31 H 0.000000 32 H 1.798020 0.000000 33 O 6.881200 7.185501 0.000000 34 H 6.638095 7.153220 0.967307 0.000000 35 H 7.405011 6.838344 3.523093 4.232863 0.000000 36 O 7.817628 7.011201 4.790185 5.410523 1.353706 37 H 7.083949 6.171658 5.029320 5.565772 1.853405 36 37 36 O 0.000000 37 H 0.966416 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992428 -1.044215 -0.416230 2 8 0 -6.281366 -0.106724 0.396777 3 6 0 -4.944552 0.069657 0.159928 4 6 0 -4.218324 -0.606017 -0.833437 5 6 0 -2.851850 -0.345647 -0.987559 6 6 0 -2.180380 0.575961 -0.173007 7 6 0 -0.698642 0.865774 -0.352035 8 6 0 0.172143 -0.350669 -0.087998 9 6 0 1.625775 -0.221930 -0.134380 10 6 0 2.317488 0.980065 0.190378 11 6 0 3.699529 1.038551 0.238957 12 6 0 4.456639 -0.115152 -0.041299 13 6 0 3.811461 -1.323364 -0.370893 14 6 0 2.429912 -1.364234 -0.414490 15 1 0 1.936436 -2.302149 -0.671648 16 1 0 4.403898 -2.207856 -0.591364 17 7 0 5.884761 -0.058892 0.004351 18 8 0 6.539538 -1.088542 -0.248008 19 8 0 6.439747 1.017684 0.296736 20 1 0 4.208600 1.966398 0.487491 21 1 0 1.753795 1.885082 0.408643 22 1 0 -0.177379 -1.210511 -0.676736 23 1 0 -0.441502 1.665156 0.361500 24 6 0 -2.928440 1.246319 0.808095 25 6 0 -4.290615 1.001082 0.980764 26 1 0 -4.862304 1.528176 1.744391 27 1 0 -2.437652 1.978829 1.450768 28 1 0 -2.307496 -0.873681 -1.770466 29 1 0 -4.698806 -1.328334 -1.488822 30 1 0 -8.025989 -1.022748 -0.058937 31 1 0 -6.963353 -0.751943 -1.475931 32 1 0 -6.583986 -2.058642 -0.300561 33 8 0 -0.416953 1.357567 -1.689320 34 1 0 -0.990013 2.117858 -1.860328 35 1 0 -0.031149 -0.723013 1.127509 36 8 0 -0.193591 -1.096266 2.418561 37 1 0 -1.121716 -1.357208 2.485290 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0545238 0.0959834 0.0951607 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.0217403708 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.56D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998802 0.048929 -0.000787 0.000038 Ang= 5.61 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 782. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2236 2176. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 782. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2396 1705. Error on total polarization charges = 0.02697 SCF Done: E(RB3LYP) = -1012.24817092 A.U. after 17 cycles NFock= 17 Conv=0.20D-08 -V/T= 2.0062 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 0.000025268 0.000020071 0.000039036 2 8 -0.000114215 -0.000018342 0.000017214 3 6 0.000100851 -0.000126702 -0.000267714 4 6 -0.000319235 0.000013315 0.000095067 5 6 0.000281797 0.000175043 0.000116790 6 6 -0.000279621 0.000423918 -0.001301470 7 6 0.002312661 -0.001056873 0.005324096 8 6 0.000621939 -0.000303940 -0.003214180 9 6 -0.000776126 0.002033531 -0.001764869 10 6 -0.000541859 -0.000093665 0.000010089 11 6 0.000228249 -0.000069412 0.000051193 12 6 -0.000102050 0.000086402 0.000113003 13 6 -0.000050081 -0.000111359 0.000005227 14 6 -0.000185477 -0.000148437 0.000116344 15 1 0.000035607 0.000046950 -0.000096130 16 1 -0.000007070 0.000023380 -0.000044921 17 7 0.000038601 0.000029157 -0.000052748 18 8 -0.000017722 -0.000042431 -0.000024852 19 8 -0.000004983 0.000088874 0.000019199 20 1 0.000002621 0.000006803 -0.000013169 21 1 -0.000258727 0.000126682 -0.000147314 22 1 0.001193657 -0.000123142 0.000050847 23 1 0.000505024 -0.000066646 0.000036896 24 6 -0.000063984 0.000201866 -0.000010212 25 6 0.000243919 -0.000046613 -0.000019508 26 1 0.000024618 -0.000036157 0.000036370 27 1 0.000016989 -0.000055416 0.000060004 28 1 0.000102029 -0.000046260 -0.000096322 29 1 -0.000012750 -0.000021962 0.000000505 30 1 -0.000000025 -0.000013685 0.000000974 31 1 0.000010467 0.000023487 -0.000006532 32 1 0.000010801 0.000004312 -0.000002420 33 8 -0.000273427 0.000913790 -0.003105291 34 1 -0.000185273 -0.000265414 0.000308960 35 1 -0.001999011 0.000035076 0.002041214 36 8 -0.000346237 -0.001686675 0.001388335 37 1 -0.000217225 0.000080474 0.000336290 ------------------------------------------------------------------- Cartesian Forces: Max 0.005324096 RMS 0.000860590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004368321 RMS 0.000666890 Search for a saddle point. Step number 33 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06086 -0.00070 0.00201 0.00327 0.00423 Eigenvalues --- 0.00440 0.00440 0.00746 0.01351 0.01442 Eigenvalues --- 0.01585 0.01704 0.01755 0.01798 0.01838 Eigenvalues --- 0.01995 0.02055 0.02097 0.02143 0.02276 Eigenvalues --- 0.02311 0.02389 0.02419 0.02591 0.02722 Eigenvalues --- 0.02790 0.02807 0.02856 0.03221 0.04096 Eigenvalues --- 0.04768 0.05073 0.05717 0.06021 0.06898 Eigenvalues --- 0.07535 0.07763 0.08309 0.08406 0.08941 Eigenvalues --- 0.10785 0.10796 0.11076 0.11345 0.11360 Eigenvalues --- 0.11687 0.11740 0.12197 0.12450 0.12554 Eigenvalues --- 0.12744 0.14555 0.15132 0.16646 0.17315 Eigenvalues --- 0.17716 0.18077 0.18093 0.18409 0.18838 Eigenvalues --- 0.19413 0.19764 0.20885 0.21552 0.21854 Eigenvalues --- 0.22114 0.23956 0.25544 0.27963 0.29269 Eigenvalues --- 0.32086 0.32677 0.32989 0.33155 0.33860 Eigenvalues --- 0.34021 0.34265 0.34550 0.35485 0.35675 Eigenvalues --- 0.35738 0.35851 0.36105 0.36478 0.36510 Eigenvalues --- 0.36712 0.36784 0.37426 0.39416 0.40362 Eigenvalues --- 0.41127 0.41957 0.44198 0.44869 0.45158 Eigenvalues --- 0.45915 0.46418 0.49071 0.49873 0.50382 Eigenvalues --- 0.51794 0.52326 0.52352 0.52576 0.68028 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D35 D43 1 0.82570 -0.52147 -0.05496 -0.05433 0.05374 D39 D32 D33 D38 D45 1 0.05210 -0.05090 0.05004 -0.04884 -0.04755 RFO step: Lambda0=7.192958345D-07 Lambda=-1.63666994D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08942671 RMS(Int)= 0.04719789 Iteration 2 RMS(Cart)= 0.02487616 RMS(Int)= 0.02179300 Iteration 3 RMS(Cart)= 0.02106030 RMS(Int)= 0.00186277 Iteration 4 RMS(Cart)= 0.00186838 RMS(Int)= 0.00018306 Iteration 5 RMS(Cart)= 0.00000769 RMS(Int)= 0.00018300 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70269 -0.00006 0.00000 -0.00038 -0.00038 2.70231 R2 2.06696 0.00000 0.00000 0.00001 0.00001 2.06697 R3 2.07804 0.00002 0.00000 0.00017 0.00017 2.07821 R4 2.07807 -0.00000 0.00000 0.00003 0.00003 2.07810 R5 2.58712 0.00007 0.00000 0.00080 0.00080 2.58792 R6 2.65284 -0.00019 0.00000 -0.00111 -0.00111 2.65173 R7 2.65166 0.00016 0.00000 0.00060 0.00060 2.65226 R8 2.64480 0.00019 0.00000 0.00115 0.00115 2.64595 R9 2.05462 0.00002 0.00000 0.00004 0.00004 2.05466 R10 2.64813 -0.00012 0.00000 -0.00103 -0.00103 2.64711 R11 2.05979 0.00014 0.00000 0.00038 0.00038 2.06017 R12 2.87312 -0.00023 0.00000 -0.00107 -0.00107 2.87206 R13 2.65339 -0.00009 0.00000 -0.00033 -0.00033 2.65306 R14 2.87071 -0.00133 0.00000 -0.00828 -0.00828 2.86244 R15 2.08236 -0.00068 0.00000 -0.00240 -0.00248 2.07988 R16 2.74469 0.00165 0.00000 0.03317 0.03307 2.77775 R17 2.75911 -0.00140 0.00000 -0.00174 -0.00174 2.75737 R18 2.07707 -0.00033 0.00000 -0.00302 -0.00302 2.07405 R19 2.43285 0.00437 0.00000 0.04964 0.04964 2.48249 R20 2.69160 -0.00044 0.00000 -0.00199 -0.00198 2.68962 R21 2.69242 -0.00013 0.00000 -0.00108 -0.00108 2.69134 R22 2.61563 0.00010 0.00000 0.00113 0.00114 2.61676 R23 2.05663 0.00017 0.00000 -0.00020 -0.00020 2.05643 R24 2.66095 -0.00003 0.00000 -0.00114 -0.00114 2.65981 R25 2.05435 0.00000 0.00000 -0.00006 -0.00006 2.05429 R26 2.66221 0.00021 0.00000 -0.00008 -0.00009 2.66213 R27 2.70223 0.00002 0.00000 0.00233 0.00233 2.70456 R28 2.61319 -0.00001 0.00000 0.00060 0.00059 2.61378 R29 2.05443 -0.00000 0.00000 -0.00004 -0.00004 2.05439 R30 2.06087 -0.00001 0.00000 -0.00003 -0.00003 2.06084 R31 2.35466 0.00003 0.00000 -0.00083 -0.00083 2.35383 R32 2.35460 0.00008 0.00000 -0.00070 -0.00070 2.35390 R33 3.91911 0.00104 0.00000 0.03081 0.03093 3.95004 R34 2.63580 -0.00012 0.00000 -0.00031 -0.00031 2.63549 R35 2.06186 0.00002 0.00000 -0.00016 -0.00016 2.06170 R36 2.05953 0.00001 0.00000 0.00006 0.00006 2.05959 R37 1.82795 -0.00009 0.00000 -0.00058 -0.00058 1.82736 R38 2.55813 0.00235 0.00000 0.02864 0.02864 2.58677 R39 1.82626 0.00018 0.00000 0.00017 0.00017 1.82643 A1 1.84548 0.00002 0.00000 0.00037 0.00037 1.84585 A2 1.93953 -0.00003 0.00000 -0.00030 -0.00030 1.93923 A3 1.93931 -0.00001 0.00000 0.00013 0.00013 1.93944 A4 1.91193 0.00001 0.00000 0.00016 0.00016 1.91209 A5 1.91210 0.00000 0.00000 -0.00018 -0.00018 1.91192 A6 1.91423 0.00001 0.00000 -0.00016 -0.00016 1.91408 A7 2.06188 -0.00011 0.00000 -0.00101 -0.00101 2.06087 A8 2.17190 -0.00000 0.00000 0.00027 0.00027 2.17217 A9 2.02570 -0.00001 0.00000 -0.00044 -0.00044 2.02527 A10 2.08557 0.00001 0.00000 0.00017 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0.94223 0.00002 0.00000 -0.02816 -0.02823 0.91400 D42 3.11672 -0.00006 0.00000 -0.04246 -0.04230 3.07443 D43 0.51861 -0.00038 0.00000 -0.01096 -0.01179 0.50682 D44 -2.71160 -0.00034 0.00000 -0.00580 -0.00664 -2.71823 D45 2.81034 -0.00051 0.00000 -0.03168 -0.03160 2.77874 D46 -0.41987 -0.00047 0.00000 -0.02652 -0.02645 -0.44631 D47 -1.55652 0.00053 0.00000 -0.00825 -0.00749 -1.56400 D48 1.49646 0.00056 0.00000 -0.00309 -0.00233 1.49413 D49 1.10791 0.00122 0.00000 -0.56417 -0.56415 0.54376 D50 -2.96724 -0.00138 0.00000 -0.57369 -0.57292 2.74302 D51 -0.94458 -0.00034 0.00000 -0.56544 -0.56622 -1.51080 D52 3.05032 0.00004 0.00000 0.00460 0.00460 3.05492 D53 -0.09116 -0.00006 0.00000 -0.00483 -0.00483 -0.09599 D54 -0.00532 -0.00001 0.00000 -0.00037 -0.00037 -0.00570 D55 3.13638 -0.00010 0.00000 -0.00980 -0.00980 3.12657 D56 -3.05389 0.00003 0.00000 -0.00471 -0.00471 -3.05860 D57 0.08740 0.00009 0.00000 -0.00019 -0.00020 0.08720 D58 0.00501 -0.00001 0.00000 -0.00012 -0.00011 0.00490 D59 -3.13689 0.00005 0.00000 0.00440 0.00440 -3.13248 D60 0.00244 0.00002 0.00000 0.00010 0.00010 0.00254 D61 3.13999 -0.00004 0.00000 -0.00266 -0.00266 3.13733 D62 -3.13926 0.00012 0.00000 0.00941 0.00941 -3.12985 D63 -0.00171 0.00005 0.00000 0.00665 0.00665 0.00494 D64 0.00103 -0.00002 0.00000 0.00065 0.00066 0.00169 D65 3.13889 -0.00007 0.00000 -0.00327 -0.00327 3.13561 D66 -3.13656 0.00004 0.00000 0.00337 0.00338 -3.13318 D67 0.00129 -0.00001 0.00000 -0.00055 -0.00055 0.00074 D68 -0.00135 0.00001 0.00000 -0.00112 -0.00112 -0.00247 D69 3.13553 -0.00004 0.00000 -0.00278 -0.00278 3.13275 D70 -3.13920 0.00006 0.00000 0.00281 0.00281 -3.13640 D71 -0.00232 0.00001 0.00000 0.00115 0.00115 -0.00117 D72 -3.14001 0.00002 0.00000 -0.00217 -0.00217 3.14100 D73 0.00296 0.00000 0.00000 -0.00239 -0.00239 0.00056 D74 -0.00215 -0.00003 0.00000 -0.00608 -0.00608 -0.00822 D75 3.14082 -0.00005 0.00000 -0.00630 -0.00630 3.13452 D76 -0.00180 0.00001 0.00000 0.00086 0.00085 -0.00095 D77 3.14010 -0.00005 0.00000 -0.00367 -0.00367 3.13643 D78 -3.13863 0.00006 0.00000 0.00254 0.00254 -3.13609 D79 0.00327 -0.00000 0.00000 -0.00199 -0.00199 0.00128 D80 -2.13409 0.00027 0.00000 0.03736 0.03745 -2.09664 D81 -0.00428 -0.00007 0.00000 -0.00172 -0.00172 -0.00600 D82 -3.13988 -0.00007 0.00000 -0.00192 -0.00192 3.14139 D83 3.13437 0.00003 0.00000 0.00083 0.00084 3.13521 D84 -0.00123 0.00003 0.00000 0.00064 0.00064 -0.00059 Item Value Threshold Converged? Maximum Force 0.004368 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.578032 0.001800 NO RMS Displacement 0.106786 0.001200 NO Predicted change in Energy=-1.643827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.978766 -0.945711 -0.744928 2 8 0 -6.277568 -0.288794 0.314169 3 6 0 -4.936857 -0.059648 0.154726 4 6 0 -4.198588 -0.424899 -0.981329 5 6 0 -2.828857 -0.139562 -1.035323 6 6 0 -2.168977 0.507231 0.017494 7 6 0 -0.683341 0.819417 -0.055290 8 6 0 0.182412 -0.422136 -0.113980 9 6 0 1.626352 -0.218939 -0.167226 10 6 0 2.277754 0.908582 0.407321 11 6 0 3.657570 1.023190 0.428658 12 6 0 4.449524 0.004184 -0.133063 13 6 0 3.844070 -1.126236 -0.716256 14 6 0 2.464471 -1.224664 -0.727942 15 1 0 2.000670 -2.099475 -1.184987 16 1 0 4.464191 -1.904010 -1.154872 17 7 0 5.875801 0.121926 -0.119791 18 8 0 6.562289 -0.788898 -0.620424 19 8 0 6.394986 1.131408 0.393025 20 1 0 4.137020 1.894025 0.868576 21 1 0 1.684852 1.713426 0.837335 22 1 0 -0.143418 -1.116242 -0.899249 23 1 0 -0.417667 1.417667 0.829518 24 6 0 -2.928045 0.870379 1.141319 25 6 0 -4.292312 0.591273 1.218078 26 1 0 -4.873537 0.876846 2.094709 27 1 0 -2.444929 1.382372 1.974836 28 1 0 -2.271770 -0.425469 -1.927757 29 1 0 -4.670498 -0.926583 -1.822633 30 1 0 -8.017010 -1.024325 -0.409888 31 1 0 -6.935079 -0.357794 -1.673303 32 1 0 -6.572971 -1.951874 -0.924560 33 8 0 -0.416323 1.633733 -1.249555 34 1 0 -1.019611 2.389123 -1.226862 35 1 0 -0.095003 -1.093195 0.980767 36 8 0 -0.325349 -1.836948 2.106625 37 1 0 -1.246965 -1.668239 2.343888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430002 0.000000 3 C 2.400808 1.369466 0.000000 4 C 2.838401 2.453365 1.403236 0.000000 5 C 4.237446 3.706347 2.422038 1.400177 0.000000 6 C 5.081968 4.195497 2.828664 2.446597 1.400788 7 C 6.574470 5.714894 4.348478 3.842244 2.546242 8 C 7.207960 6.475526 5.139116 4.466034 3.161718 9 C 8.655056 7.918875 6.573031 5.885160 4.539690 10 C 9.510481 8.639209 7.283673 6.756444 5.409003 11 C 10.880511 10.022045 8.666704 8.111982 6.750480 12 C 11.484010 10.740408 9.391008 8.700201 7.335500 13 C 10.824380 10.208362 8.888245 8.077530 6.753021 14 C 9.447371 8.853536 7.544271 6.715667 5.412139 15 H 9.063945 8.605537 7.354251 6.424678 5.214211 16 H 11.490329 10.961405 9.669355 8.789860 7.504407 17 N 12.913967 12.168048 10.817666 10.125936 8.756577 18 O 13.542536 12.883537 11.548291 10.773079 9.422707 19 O 13.581848 12.752130 11.396757 10.795127 9.419917 20 H 11.585689 10.655313 9.309224 8.847707 7.502249 21 H 9.199611 8.226951 6.888888 6.518807 5.226278 22 H 6.839216 6.307523 5.020389 4.114498 2.860769 23 H 7.149298 6.125034 4.802175 4.579256 3.422928 24 C 4.823324 3.639666 2.423560 2.792429 2.401581 25 C 3.665071 2.352193 1.403514 2.424620 2.784536 26 H 3.977090 2.549577 2.155125 3.407654 3.874391 27 H 5.776916 4.498859 3.406160 3.883357 3.394812 28 H 4.881142 4.592530 3.401948 2.146708 1.090195 29 H 2.547531 2.748704 2.175425 1.087280 2.151953 30 H 1.093793 2.022603 3.276696 3.907198 5.300085 31 H 1.099743 2.094547 2.724605 2.823422 4.161214 32 H 1.099683 2.094648 2.724381 2.823574 4.161146 33 O 7.069217 6.363610 5.027402 4.314561 3.001798 34 H 6.845795 6.098535 4.821834 4.252635 3.115174 35 H 7.098307 6.270209 5.019374 4.597374 3.528172 36 O 7.293396 6.406138 5.313635 5.150857 4.361252 37 H 6.551059 5.597285 4.582063 4.616822 4.032159 6 7 8 9 10 6 C 0.000000 7 C 1.519827 0.000000 8 C 2.531806 1.514737 0.000000 9 C 3.868587 2.534836 1.459139 0.000000 10 C 4.481793 2.998340 2.536341 1.423283 0.000000 11 C 5.863781 4.372555 3.802651 2.454346 1.384732 12 C 6.639298 5.197783 4.288398 2.832181 2.413821 13 C 6.274021 4.971910 3.777067 2.458230 2.802901 14 C 5.002397 3.813062 2.495755 1.424193 2.423721 15 H 5.062295 4.123113 2.695660 2.170798 3.414766 16 H 7.154540 5.926485 4.648982 3.445031 3.889940 17 N 8.055170 6.596438 5.719328 4.263362 3.720566 18 O 8.849966 7.443468 6.410447 4.989361 4.721752 19 O 8.594887 7.099369 6.423911 4.987704 4.123282 20 H 6.512536 5.024359 4.687104 3.441069 2.154233 21 H 4.120564 2.684096 2.779020 2.178669 1.088217 22 H 2.752993 2.179578 1.097540 2.114970 3.416009 23 H 2.134330 1.100624 2.152943 2.801784 2.775376 24 C 1.403938 2.544242 3.594623 4.862246 5.257429 25 C 2.440700 3.833822 4.777503 6.132381 6.627502 26 H 3.430172 4.709940 5.668182 6.968906 7.347738 27 H 2.161761 2.746184 3.810817 4.871136 4.998532 28 H 2.159745 2.752995 3.051689 4.282229 5.284927 29 H 3.420453 4.697813 5.169594 6.549157 7.524543 30 H 6.060347 7.570193 8.226829 9.679977 10.506480 31 H 5.130574 6.564147 7.286584 8.694001 9.529376 32 H 5.131260 6.566843 6.973689 8.414601 9.396354 33 O 2.438486 1.469924 2.423760 2.962491 3.244863 34 H 2.531992 1.987369 3.253696 3.863410 3.966758 35 H 2.791169 2.253362 1.313679 2.246169 3.156887 36 O 3.641238 3.443590 2.681530 3.405509 4.147496 37 H 3.315854 3.501737 3.104353 4.081925 4.776395 11 12 13 14 15 11 C 0.000000 12 C 1.407513 0.000000 13 C 2.442466 1.408736 0.000000 14 C 2.795363 2.409228 1.383155 0.000000 15 H 3.885898 3.395409 2.136592 1.090548 0.000000 16 H 3.424428 2.164605 1.087137 2.154684 2.471446 17 N 2.456343 1.431191 2.457968 3.717570 4.591939 18 O 3.580730 2.308740 2.740747 4.122325 4.779614 19 O 2.739786 2.309162 3.582546 4.717689 5.677917 20 H 1.087084 2.161582 3.423373 3.882332 4.972841 21 H 2.129568 3.392136 3.890957 3.419103 4.327555 22 H 4.559389 4.789312 3.991698 2.615758 2.376028 23 H 4.113862 5.158880 5.198391 4.208838 4.719838 24 C 6.625826 7.536767 7.300589 6.079685 6.206768 25 C 8.000648 8.865097 8.537693 7.262144 7.253722 26 H 8.693500 9.625173 9.376062 8.138185 8.177384 27 H 6.305568 7.340036 7.286056 6.180927 6.470788 28 H 6.542812 6.970030 6.273939 4.950783 4.648414 29 H 8.844584 9.321790 8.588470 7.224610 6.803437 30 H 11.882395 12.511951 11.865474 10.488219 10.104981 31 H 10.887129 11.494022 10.848802 9.486660 9.116991 32 H 10.739934 11.222657 10.451785 9.068784 8.578866 33 O 4.448120 5.251519 5.104193 4.091636 4.447793 34 H 5.146119 6.065950 6.022778 5.044521 5.410301 35 H 4.343469 4.805995 4.289205 3.080240 3.177253 36 O 5.182626 5.586178 5.085059 4.024023 4.039059 37 H 5.913237 6.432906 5.964636 4.838146 4.815190 16 17 18 19 20 16 H 0.000000 17 N 2.677397 0.000000 18 O 2.435390 1.245593 0.000000 19 O 3.916340 1.245628 2.177762 0.000000 20 H 4.315837 2.672183 3.911155 2.430256 0.000000 21 H 4.977897 4.583995 5.672396 4.766709 2.459007 22 H 4.681451 6.194483 6.719480 7.033679 5.523501 23 H 6.229276 6.495219 7.462644 6.832621 4.579695 24 C 8.222827 8.925149 9.794048 9.356655 7.144045 25 C 9.409234 10.266485 11.095375 10.732698 8.536565 26 H 10.270643 11.001008 11.871174 11.399129 9.150310 27 H 8.266277 8.672413 9.621839 8.983831 6.693852 28 H 6.939497 8.363689 8.937663 9.106183 7.366961 29 H 9.211071 10.734220 11.297778 11.471243 9.631760 30 H 12.534322 13.943036 14.582720 14.594433 12.564699 31 H 11.515334 12.913643 13.545234 13.571223 11.581158 32 H 11.039669 12.645957 13.190151 13.394423 11.519990 33 O 6.028600 6.569076 7.413905 7.024552 5.028634 34 H 6.964787 7.342512 8.243348 7.692992 5.588096 35 H 5.099473 6.191789 6.853901 6.885802 5.181321 36 O 5.794959 6.873745 7.481629 7.543903 5.946903 37 H 6.701807 7.746496 8.399098 8.369188 6.622202 21 22 23 24 25 21 H 0.000000 22 H 3.790160 0.000000 23 H 2.123233 3.079699 0.000000 24 C 4.699144 3.983055 2.588193 0.000000 25 C 6.093496 4.961049 3.980802 1.394639 0.000000 26 H 6.730031 5.942240 4.663472 2.166549 1.089888 27 H 4.296348 4.449763 2.328689 1.091003 2.147404 28 H 5.279722 2.462697 3.799660 3.395460 3.874614 29 H 7.378046 4.624182 5.533172 3.879463 3.419479 30 H 10.157607 7.889320 8.077714 5.647452 4.374220 31 H 9.213928 6.877577 7.203683 5.048449 4.030512 32 H 9.204909 6.483677 7.233144 5.051580 4.032357 33 O 2.962499 2.785597 2.090271 3.550737 4.711605 34 H 3.468659 3.628033 2.352607 3.399556 4.463247 35 H 3.326497 1.880781 2.536024 3.450728 4.528924 36 O 4.272840 3.096417 3.497435 3.877559 4.735248 37 H 4.722384 3.469936 3.536081 3.273650 3.955627 26 27 28 29 30 26 H 0.000000 27 H 2.483558 0.000000 28 H 4.964418 4.304475 0.000000 29 H 4.317308 4.970433 2.452766 0.000000 30 H 4.446221 6.521287 5.972464 3.633805 0.000000 31 H 4.469028 6.041402 4.670736 2.339690 1.791941 32 H 4.472776 6.046853 4.672970 2.340333 1.791782 33 O 5.623498 3.817738 2.853586 4.998164 8.095724 34 H 5.307783 3.646361 3.159285 4.967679 7.828325 35 H 5.287373 3.555103 3.693736 5.368609 8.043435 36 O 5.296304 3.856685 4.696496 5.928588 8.133563 37 H 4.437519 3.298113 4.565266 5.443394 7.336990 31 32 33 34 35 31 H 0.000000 32 H 1.798007 0.000000 33 O 6.829343 7.132076 0.000000 34 H 6.537403 7.055172 0.966997 0.000000 35 H 7.373706 6.806737 3.537474 4.225525 0.000000 36 O 7.756565 6.945076 4.828856 5.427137 1.368862 37 H 7.085883 6.255361 4.950335 5.409633 1.875044 36 37 36 O 0.000000 37 H 0.966506 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.986133 -0.928734 -0.594593 2 8 0 -6.278905 -0.068254 0.302239 3 6 0 -4.932158 0.093015 0.113288 4 6 0 -4.193173 -0.528992 -0.904592 5 6 0 -2.817001 -0.290216 -1.002738 6 6 0 -2.151255 0.559834 -0.110322 7 6 0 -0.658458 0.818310 -0.231239 8 6 0 0.179690 -0.422659 -0.003356 9 6 0 1.628203 -0.265300 -0.081691 10 6 0 2.300086 0.947986 0.238067 11 6 0 3.681908 1.036732 0.251203 12 6 0 4.455302 -0.096906 -0.061562 13 6 0 3.829359 -1.315852 -0.388524 14 6 0 2.448039 -1.386693 -0.395818 15 1 0 1.968427 -2.331372 -0.654369 16 1 0 4.435389 -2.183617 -0.636675 17 7 0 5.883707 -0.007820 -0.056388 18 8 0 6.553601 -1.020355 -0.334804 19 8 0 6.421260 1.079385 0.227534 20 1 0 4.177213 1.973435 0.494129 21 1 0 1.721943 1.839697 0.472201 22 1 0 -0.155307 -1.266434 -0.620133 23 1 0 -0.386547 1.591823 0.503005 24 6 0 -2.910982 1.177506 0.895828 25 6 0 -4.281735 0.949725 1.014870 26 1 0 -4.863426 1.433562 1.799340 27 1 0 -2.423213 1.851209 1.601869 28 1 0 -2.259322 -0.777384 -1.802855 29 1 0 -4.669446 -1.194590 -1.620359 30 1 0 -8.028532 -0.910498 -0.263756 31 1 0 -6.921833 -0.561486 -1.629209 32 1 0 -6.601565 -1.957663 -0.542495 33 8 0 -0.363683 1.343075 -1.572286 34 1 0 -0.950049 2.096770 -1.724606 35 1 0 -0.121470 -0.829518 1.208882 36 8 0 -0.377453 -1.301331 2.468108 37 1 0 -1.296929 -1.065885 2.650484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0522391 0.0961399 0.0954419 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.7525465388 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.63D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999773 -0.021176 0.002036 0.000701 Ang= -2.44 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25561683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 2103 819. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2386 1617. Error on total polarization charges = 0.02731 SCF Done: E(RB3LYP) = -1012.24817303 A.U. after 17 cycles NFock= 17 Conv=0.22D-08 -V/T= 2.0062 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 -0.000029393 -0.000028928 -0.000045527 2 8 0.000132272 0.000014608 -0.000014280 3 6 -0.000119241 0.000082419 0.000326042 4 6 0.000447158 0.000010669 -0.000081136 5 6 -0.000342905 -0.000287181 -0.000205805 6 6 0.000559653 -0.000266843 0.001574667 7 6 -0.003711267 0.001125029 -0.006874929 8 6 -0.001656625 -0.000110527 0.003519100 9 6 0.001499879 -0.002469996 0.002776374 10 6 0.000704460 0.000210365 -0.000228561 11 6 -0.000271060 0.000052578 -0.000088186 12 6 0.000000393 -0.000134477 -0.000132694 13 6 0.000126264 0.000171647 -0.000055484 14 6 0.000195326 0.000247919 -0.000164465 15 1 -0.000028376 -0.000065363 0.000089121 16 1 0.000016074 -0.000022954 0.000039613 17 7 0.000132219 -0.000017132 0.000028076 18 8 -0.000036690 0.000143332 0.000058592 19 8 -0.000026719 -0.000175390 -0.000062693 20 1 0.000007362 -0.000015710 0.000030429 21 1 0.000371416 -0.000196540 0.000171730 22 1 -0.001459635 0.000675957 -0.000838267 23 1 -0.000514942 0.000058231 -0.000081003 24 6 0.000061833 -0.000195249 -0.000054757 25 6 -0.000234057 0.000016440 0.000101980 26 1 -0.000025555 0.000018623 -0.000012121 27 1 0.000021083 0.000066519 0.000056806 28 1 -0.000098392 0.000089192 0.000104521 29 1 0.000017585 0.000026501 0.000004501 30 1 -0.000001146 0.000012944 0.000007615 31 1 -0.000009081 -0.000017263 0.000014144 32 1 -0.000021447 -0.000003853 0.000000608 33 8 0.000529458 -0.001250186 0.003615073 34 1 0.000062093 0.000315949 -0.000204610 35 1 0.003768654 0.000270664 -0.001159530 36 8 0.000186760 0.001424507 -0.001934485 37 1 -0.000253411 0.000223503 -0.000280456 ------------------------------------------------------------------- Cartesian Forces: Max 0.006874929 RMS 0.001117220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004859986 RMS 0.000820678 Search for a saddle point. Step number 34 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 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 --- -0.06084 -0.00125 0.00040 0.00324 0.00424 Eigenvalues --- 0.00440 0.00441 0.00739 0.01351 0.01442 Eigenvalues --- 0.01585 0.01704 0.01756 0.01798 0.01839 Eigenvalues --- 0.01995 0.02057 0.02099 0.02144 0.02271 Eigenvalues --- 0.02314 0.02391 0.02423 0.02647 0.02723 Eigenvalues --- 0.02790 0.02807 0.02859 0.03221 0.04125 Eigenvalues --- 0.04783 0.05285 0.05731 0.06083 0.06843 Eigenvalues --- 0.07586 0.07789 0.08309 0.08406 0.08969 Eigenvalues --- 0.10785 0.10796 0.11076 0.11345 0.11374 Eigenvalues --- 0.11699 0.11745 0.12250 0.12450 0.12555 Eigenvalues --- 0.12789 0.14742 0.15180 0.16732 0.17315 Eigenvalues --- 0.17719 0.18080 0.18107 0.18411 0.18840 Eigenvalues --- 0.19416 0.19768 0.20904 0.21574 0.21856 Eigenvalues --- 0.22118 0.24012 0.25553 0.27965 0.29279 Eigenvalues --- 0.32092 0.32682 0.32992 0.33155 0.33949 Eigenvalues --- 0.34029 0.34269 0.34550 0.35486 0.35675 Eigenvalues --- 0.35739 0.35851 0.36105 0.36479 0.36513 Eigenvalues --- 0.36713 0.36786 0.37426 0.39422 0.40372 Eigenvalues --- 0.41129 0.41957 0.44199 0.44869 0.45176 Eigenvalues --- 0.45917 0.46418 0.49073 0.49874 0.50396 Eigenvalues --- 0.51794 0.52326 0.52352 0.52576 0.68029 Eigenvectors required to have negative eigenvalues: R38 R19 D35 D46 D43 1 0.82546 -0.52209 -0.05379 -0.05332 0.05213 D39 D33 D32 D38 R16 1 0.05157 0.05036 -0.04968 -0.04848 -0.04748 RFO step: Lambda0=1.058277538D-07 Lambda=-1.89948237D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13052247 RMS(Int)= 0.02234476 Iteration 2 RMS(Cart)= 0.02496359 RMS(Int)= 0.00199127 Iteration 3 RMS(Cart)= 0.00197211 RMS(Int)= 0.00016712 Iteration 4 RMS(Cart)= 0.00000880 RMS(Int)= 0.00016705 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70231 0.00006 0.00000 0.00068 0.00068 2.70299 R2 2.06697 0.00000 0.00000 -0.00005 -0.00005 2.06692 R3 2.07821 -0.00003 0.00000 -0.00029 -0.00029 2.07792 R4 2.07810 -0.00000 0.00000 -0.00011 -0.00011 2.07799 R5 2.58792 -0.00007 0.00000 -0.00147 -0.00147 2.58645 R6 2.65173 0.00030 0.00000 0.00201 0.00201 2.65374 R7 2.65226 -0.00017 0.00000 -0.00121 -0.00121 2.65105 R8 2.64595 -0.00024 0.00000 -0.00230 -0.00230 2.64365 R9 2.05466 -0.00002 0.00000 -0.00007 -0.00007 2.05459 R10 2.64711 0.00014 0.00000 0.00189 0.00189 2.64900 R11 2.06017 -0.00016 0.00000 -0.00051 -0.00051 2.05966 R12 2.87206 -0.00017 0.00000 -0.00037 -0.00037 2.87169 R13 2.65306 0.00013 0.00000 0.00074 0.00075 2.65380 R14 2.86244 0.00162 0.00000 0.00845 0.00845 2.87089 R15 2.07988 0.00082 0.00000 0.00249 0.00238 2.08226 R16 2.77775 -0.00205 0.00000 -0.03573 -0.03586 2.74190 R17 2.75737 0.00226 0.00000 0.00392 0.00392 2.76129 R18 2.07405 0.00061 0.00000 0.00297 0.00297 2.07702 R19 2.48249 -0.00457 0.00000 -0.05925 -0.05925 2.42324 R20 2.68962 0.00053 0.00000 0.00174 0.00174 2.69136 R21 2.69134 0.00021 0.00000 0.00118 0.00118 2.69252 R22 2.61676 -0.00011 0.00000 -0.00088 -0.00088 2.61588 R23 2.05643 -0.00028 0.00000 -0.00003 -0.00003 2.05641 R24 2.65981 -0.00001 0.00000 0.00053 0.00053 2.66034 R25 2.05429 0.00000 0.00000 0.00005 0.00005 2.05434 R26 2.66213 -0.00033 0.00000 -0.00007 -0.00007 2.66206 R27 2.70456 0.00006 0.00000 -0.00132 -0.00132 2.70324 R28 2.61378 0.00006 0.00000 -0.00038 -0.00038 2.61341 R29 2.05439 0.00001 0.00000 0.00004 0.00004 2.05444 R30 2.06084 0.00003 0.00000 0.00009 0.00009 2.06093 R31 2.35383 -0.00015 0.00000 0.00023 0.00023 2.35406 R32 2.35390 -0.00018 0.00000 0.00021 0.00021 2.35410 R33 3.95004 -0.00131 0.00000 -0.03227 -0.03212 3.91792 R34 2.63549 0.00007 0.00000 0.00086 0.00086 2.63635 R35 2.06170 0.00008 0.00000 0.00045 0.00045 2.06215 R36 2.05959 0.00001 0.00000 -0.00007 -0.00007 2.05952 R37 1.82736 0.00020 0.00000 0.00091 0.00091 1.82827 R38 2.58677 -0.00271 0.00000 -0.01977 -0.01978 2.56700 R39 1.82643 0.00021 0.00000 0.00036 0.00036 1.82679 A1 1.84585 -0.00004 0.00000 -0.00055 -0.00055 1.84531 A2 1.93923 0.00002 0.00000 0.00010 0.00010 1.93933 A3 1.93944 0.00002 0.00000 -0.00017 -0.00017 1.93928 A4 1.91209 -0.00000 0.00000 0.00001 0.00001 1.91210 A5 1.91192 -0.00001 0.00000 0.00015 0.00015 1.91207 A6 1.91408 0.00000 0.00000 0.00042 0.00042 1.91450 A7 2.06087 0.00019 0.00000 0.00147 0.00147 2.06234 A8 2.17217 0.00005 0.00000 -0.00066 -0.00065 2.17152 A9 2.02527 -0.00006 0.00000 0.00077 0.00077 2.02603 A10 2.08574 0.00001 0.00000 -0.00011 -0.00011 2.08563 A11 2.08616 0.00014 0.00000 0.00145 0.00145 2.08761 A12 2.11553 -0.00006 0.00000 -0.00120 -0.00120 2.11433 A13 2.08149 -0.00008 0.00000 -0.00025 -0.00024 2.08124 A14 2.12462 -0.00009 0.00000 -0.00009 -0.00009 2.12454 A15 2.06918 0.00004 0.00000 -0.00278 -0.00279 2.06640 A16 2.08935 0.00006 0.00000 0.00289 0.00289 2.09224 A17 2.11686 0.00058 0.00000 0.00983 0.00981 2.12668 A18 2.05598 -0.00008 0.00000 -0.00223 -0.00225 2.05373 A19 2.11030 -0.00050 0.00000 -0.00769 -0.00770 2.10260 A20 1.97381 -0.00078 0.00000 -0.00489 -0.00526 1.96854 A21 1.88505 -0.00082 0.00000 -0.02297 -0.02310 1.86195 A22 1.90739 0.00187 0.00000 0.03588 0.03589 1.94327 A23 1.91634 0.00020 0.00000 -0.00956 -0.00979 1.90655 A24 1.89523 -0.00033 0.00000 0.00411 0.00392 1.89915 A25 2.04078 0.00486 0.00000 0.05018 0.04980 2.09058 A26 1.95671 -0.00304 0.00000 -0.02878 -0.02905 1.92765 A27 1.83974 0.00043 0.00000 0.01136 0.01235 1.85208 A28 1.93450 -0.00027 0.00000 0.00903 0.00921 1.94371 A29 1.88654 -0.00371 0.00000 -0.08310 -0.08266 1.80387 A30 1.78288 0.00118 0.00000 0.03557 0.03567 1.81854 A31 2.15136 0.00148 0.00000 0.00464 0.00464 2.15600 A32 2.09253 -0.00082 0.00000 -0.00197 -0.00197 2.09055 A33 2.03647 -0.00066 0.00000 -0.00223 -0.00223 2.03424 A34 2.12685 0.00020 0.00000 0.00096 0.00096 2.12781 A35 2.08986 0.00016 0.00000 0.00005 0.00005 2.08990 A36 2.06644 -0.00036 0.00000 -0.00097 -0.00098 2.06547 A37 2.08816 0.00016 0.00000 0.00080 0.00080 2.08897 A38 2.10832 -0.00007 0.00000 -0.00047 -0.00047 2.10786 A39 2.08668 -0.00009 0.00000 -0.00033 -0.00033 2.08634 A40 2.09941 -0.00013 0.00000 -0.00133 -0.00133 2.09808 A41 2.09147 0.00011 0.00000 0.00068 0.00068 2.09215 A42 2.09228 0.00001 0.00000 0.00066 0.00066 2.09294 A43 2.08206 0.00003 0.00000 0.00080 0.00080 2.08286 A44 2.08973 -0.00003 0.00000 -0.00010 -0.00010 2.08963 A45 2.11137 -0.00000 0.00000 -0.00069 -0.00069 2.11068 A46 2.13341 0.00040 0.00000 0.00100 0.00101 2.13441 A47 2.07282 -0.00022 0.00000 -0.00085 -0.00085 2.07196 A48 2.07696 -0.00018 0.00000 -0.00015 -0.00015 2.07681 A49 2.07757 0.00004 0.00000 0.00038 0.00038 2.07795 A50 2.07815 0.00004 0.00000 0.00040 0.00040 2.07855 A51 2.12747 -0.00008 0.00000 -0.00078 -0.00078 2.12668 A52 2.11904 0.00018 0.00000 0.00283 0.00284 2.12187 A53 2.08694 -0.00008 0.00000 -0.00166 -0.00166 2.08528 A54 2.07721 -0.00010 0.00000 -0.00118 -0.00118 2.07603 A55 2.09480 -0.00015 0.00000 -0.00187 -0.00187 2.09293 A56 2.07831 0.00006 0.00000 0.00092 0.00092 2.07923 A57 2.11006 0.00010 0.00000 0.00096 0.00096 2.11102 A58 1.87587 0.00038 0.00000 0.01205 0.01206 1.88793 A59 1.62783 0.00010 0.00000 0.00181 0.00182 1.62965 A60 1.84162 -0.00070 0.00000 -0.00420 -0.00420 1.83742 A61 3.18125 -0.00160 0.00000 -0.04943 -0.04936 3.13189 A62 3.10358 0.00125 0.00000 0.03124 0.03142 3.13500 D1 3.14107 0.00001 0.00000 0.00045 0.00045 3.14152 D2 -1.06867 -0.00000 0.00000 0.00020 0.00020 -1.06847 D3 1.06772 0.00003 0.00000 0.00069 0.00069 1.06840 D4 0.00103 0.00004 0.00000 0.00339 0.00339 0.00442 D5 3.13818 0.00004 0.00000 0.00403 0.00403 -3.14097 D6 3.14146 0.00001 0.00000 0.00230 0.00230 -3.13942 D7 -0.00029 0.00001 0.00000 0.00166 0.00166 0.00137 D8 0.00446 0.00001 0.00000 0.00164 0.00163 0.00609 D9 -3.13730 0.00002 0.00000 0.00099 0.00100 -3.13630 D10 -3.13765 -0.00004 0.00000 -0.00401 -0.00402 3.14152 D11 -0.00174 -0.00001 0.00000 -0.00125 -0.00124 -0.00298 D12 -0.00026 -0.00004 0.00000 -0.00341 -0.00341 -0.00367 D13 3.13564 -0.00002 0.00000 -0.00064 -0.00064 3.13501 D14 -0.00258 0.00002 0.00000 0.00278 0.00279 0.00020 D15 -3.13585 0.00000 0.00000 0.00038 0.00040 -3.13545 D16 3.13917 0.00001 0.00000 0.00341 0.00341 -3.14060 D17 0.00591 -0.00001 0.00000 0.00101 0.00102 0.00693 D18 -3.13517 -0.00012 0.00000 0.00488 0.00492 -3.13025 D19 -0.00344 -0.00002 0.00000 -0.00524 -0.00524 -0.00868 D20 -0.00200 -0.00010 0.00000 0.00728 0.00732 0.00532 D21 3.12972 0.00000 0.00000 -0.00284 -0.00284 3.12688 D22 -1.12068 -0.00034 0.00000 0.12658 0.12661 -0.99407 D23 3.03812 0.00049 0.00000 0.15796 0.15777 -3.08729 D24 0.99265 0.00005 0.00000 0.15400 0.15415 1.14680 D25 2.03108 -0.00044 0.00000 0.13698 0.13701 2.16810 D26 -0.09330 0.00038 0.00000 0.16835 0.16817 0.07488 D27 -2.13877 -0.00005 0.00000 0.16440 0.16455 -1.97422 D28 0.00775 -0.00001 0.00000 0.00343 0.00342 0.01117 D29 -3.13346 -0.00000 0.00000 0.00249 0.00247 -3.13098 D30 3.13952 0.00010 0.00000 -0.00654 -0.00649 3.13303 D31 -0.00169 0.00010 0.00000 -0.00748 -0.00744 -0.00913 D32 -3.12728 0.00201 0.00000 0.06974 0.06958 -3.05770 D33 0.89444 0.00083 0.00000 0.03759 0.03763 0.93207 D34 -1.03142 0.00057 0.00000 0.00277 0.00275 -1.02868 D35 -1.02058 0.00059 0.00000 0.03032 0.03023 -0.99036 D36 3.00114 -0.00059 0.00000 -0.00183 -0.00173 2.99942 D37 1.07528 -0.00085 0.00000 -0.03665 -0.03661 1.03867 D38 1.03570 0.00039 0.00000 0.02450 0.02442 1.06012 D39 -1.22576 -0.00080 0.00000 -0.00766 -0.00754 -1.23329 D40 3.13156 -0.00105 0.00000 -0.04247 -0.04242 3.08915 D41 0.91400 0.00001 0.00000 0.00471 0.00458 0.91859 D42 3.07443 0.00003 0.00000 0.02424 0.02443 3.09886 D43 0.50682 0.00042 0.00000 -0.00447 -0.00521 0.50161 D44 -2.71823 0.00055 0.00000 0.00206 0.00133 -2.71691 D45 2.77874 0.00024 0.00000 0.00908 0.00927 2.78801 D46 -0.44631 0.00036 0.00000 0.01561 0.01581 -0.43050 D47 -1.56400 -0.00049 0.00000 0.01112 0.01166 -1.55234 D48 1.49413 -0.00037 0.00000 0.01765 0.01820 1.51233 D49 0.54376 -0.00221 0.00000 -0.37997 -0.38071 0.16305 D50 2.74302 0.00155 0.00000 -0.36401 -0.36312 2.37990 D51 -1.51080 0.00075 0.00000 -0.35907 -0.35922 -1.87002 D52 3.05492 0.00011 0.00000 0.00798 0.00799 3.06292 D53 -0.09599 0.00020 0.00000 0.01339 0.01340 -0.08259 D54 -0.00570 0.00000 0.00000 0.00165 0.00165 -0.00405 D55 3.12657 0.00010 0.00000 0.00706 0.00706 3.13363 D56 -3.05860 -0.00022 0.00000 -0.00874 -0.00872 -3.06733 D57 0.08720 -0.00022 0.00000 -0.00939 -0.00937 0.07783 D58 0.00490 -0.00000 0.00000 -0.00230 -0.00230 0.00259 D59 -3.13248 -0.00001 0.00000 -0.00295 -0.00296 -3.13544 D60 0.00254 -0.00000 0.00000 0.00029 0.00029 0.00284 D61 3.13733 0.00005 0.00000 0.00098 0.00098 3.13831 D62 -3.12985 -0.00010 0.00000 -0.00505 -0.00504 -3.13489 D63 0.00494 -0.00005 0.00000 -0.00436 -0.00436 0.00058 D64 0.00169 0.00000 0.00000 -0.00170 -0.00170 -0.00001 D65 3.13561 0.00004 0.00000 -0.00127 -0.00127 3.13435 D66 -3.13318 -0.00004 0.00000 -0.00238 -0.00238 -3.13556 D67 0.00074 -0.00001 0.00000 -0.00195 -0.00194 -0.00120 D68 -0.00247 -0.00000 0.00000 0.00107 0.00107 -0.00140 D69 3.13275 0.00003 0.00000 0.00167 0.00167 3.13442 D70 -3.13640 -0.00004 0.00000 0.00064 0.00064 -3.13576 D71 -0.00117 -0.00000 0.00000 0.00123 0.00124 0.00006 D72 3.14100 -0.00000 0.00000 0.00496 0.00496 -3.13722 D73 0.00056 0.00000 0.00000 0.00476 0.00476 0.00533 D74 -0.00822 0.00003 0.00000 0.00538 0.00538 -0.00284 D75 3.13452 0.00004 0.00000 0.00519 0.00519 3.13971 D76 -0.00095 -0.00000 0.00000 0.00098 0.00098 0.00004 D77 3.13643 0.00000 0.00000 0.00163 0.00164 3.13806 D78 -3.13609 -0.00003 0.00000 0.00037 0.00038 -3.13571 D79 0.00128 -0.00003 0.00000 0.00102 0.00103 0.00231 D80 -2.09664 -0.00021 0.00000 -0.01754 -0.01747 -2.11411 D81 -0.00600 0.00004 0.00000 0.00083 0.00084 -0.00516 D82 3.14139 0.00002 0.00000 -0.00198 -0.00198 3.13940 D83 3.13521 0.00003 0.00000 0.00176 0.00178 3.13700 D84 -0.00059 0.00001 0.00000 -0.00105 -0.00104 -0.00163 Item Value Threshold Converged? Maximum Force 0.004860 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.484124 0.001800 NO RMS Displacement 0.135661 0.001200 NO Predicted change in Energy=-1.474712D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.964478 -1.072755 -0.668708 2 8 0 -6.284906 -0.308224 0.331097 3 6 0 -4.949624 -0.061688 0.159182 4 6 0 -4.195588 -0.505033 -0.939424 5 6 0 -2.832943 -0.196817 -1.012129 6 6 0 -2.191198 0.547649 -0.012655 7 6 0 -0.714474 0.896414 -0.095926 8 6 0 0.173200 -0.329479 -0.227126 9 6 0 1.626478 -0.178061 -0.213223 10 6 0 2.301419 0.872845 0.471186 11 6 0 3.682697 0.933253 0.539084 12 6 0 4.455763 -0.064347 -0.084650 13 6 0 3.827840 -1.119642 -0.774939 14 6 0 2.446800 -1.165468 -0.831454 15 1 0 1.966643 -1.983151 -1.370197 16 1 0 4.432583 -1.882172 -1.259453 17 7 0 5.883583 -0.000911 -0.024505 18 8 0 6.552853 -0.889108 -0.585739 19 8 0 6.422789 0.940129 0.588328 20 1 0 4.178739 1.745757 1.064048 21 1 0 1.725499 1.658826 0.955681 22 1 0 -0.156324 -0.953749 -1.069592 23 1 0 -0.462329 1.429274 0.835002 24 6 0 -2.967200 0.989327 1.071269 25 6 0 -4.326780 0.691170 1.165825 26 1 0 -4.919009 1.037457 2.012660 27 1 0 -2.499770 1.579697 1.861065 28 1 0 -2.267967 -0.545857 -1.876371 29 1 0 -4.652095 -1.085961 -1.737060 30 1 0 -8.002589 -1.145127 -0.331933 31 1 0 -6.928643 -0.568636 -1.645271 32 1 0 -6.534824 -2.081172 -0.756281 33 8 0 -0.444855 1.790371 -1.206511 34 1 0 -1.041668 2.548499 -1.135319 35 1 0 -0.059444 -1.049847 0.807912 36 8 0 -0.317661 -1.820269 1.896498 37 1 0 -1.083996 -1.412052 2.321458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430362 0.000000 3 C 2.401519 1.368690 0.000000 4 C 2.839427 2.453203 1.404301 0.000000 5 C 4.237309 3.705768 2.422926 1.398959 0.000000 6 C 5.083337 4.196323 2.830148 2.446348 1.401790 7 C 6.577860 5.715174 4.349659 3.846257 2.553917 8 C 7.189847 6.482221 5.144344 4.429955 3.109779 9 C 8.649420 7.931156 6.587667 5.876286 4.530457 10 C 9.536329 8.668306 7.317673 6.789659 5.450328 11 C 10.901613 10.046772 8.697770 8.143834 6.792414 12 C 11.479543 10.751478 9.408548 8.704638 7.348673 13 C 10.792942 10.205359 8.890204 8.048615 6.728588 14 C 9.413142 8.850372 7.543659 6.676014 5.370905 15 H 9.004766 8.589984 7.339330 6.351652 5.133734 16 H 11.441028 10.948594 9.661909 8.743241 7.462536 17 N 12.908777 12.177562 10.834935 10.133159 8.774486 18 O 13.518833 12.883558 11.556233 10.761115 9.420947 19 O 13.595983 12.771455 11.424517 10.824623 9.461643 20 H 11.624015 10.688495 9.349473 8.899961 7.566227 21 H 9.252884 8.272000 6.939153 6.582779 5.300479 22 H 6.820984 6.319663 5.028060 4.066195 2.782182 23 H 7.127358 6.097148 4.776559 4.563699 3.416998 24 C 4.822647 3.638497 2.422094 2.790149 2.401147 25 C 3.665296 2.351557 1.402876 2.424909 2.786315 26 H 3.978275 2.550331 2.155095 3.408432 3.876138 27 H 5.776579 4.498033 3.404752 3.881319 3.394444 28 H 4.877836 4.589682 3.401350 2.143656 1.089927 29 H 2.547286 2.747402 2.175637 1.087244 2.150679 30 H 1.093769 2.022486 3.276527 3.907944 5.299736 31 H 1.099589 2.094813 2.725722 2.823447 4.160995 32 H 1.099625 2.094801 2.725664 2.826620 4.161751 33 O 7.140883 6.393320 5.058477 4.405476 3.112823 34 H 6.957793 6.148397 4.874519 4.394274 3.280335 35 H 7.061191 6.287586 5.031021 4.523019 3.425275 36 O 7.163743 6.351753 5.250329 4.981026 4.174009 37 H 6.605776 5.677098 4.630551 4.597613 3.955808 6 7 8 9 10 6 C 0.000000 7 C 1.519633 0.000000 8 C 2.530955 1.519208 0.000000 9 C 3.891213 2.578432 1.461212 0.000000 10 C 4.530283 3.068841 2.542153 1.424206 0.000000 11 C 5.912339 4.442939 3.807642 2.455406 1.384264 12 C 6.675464 5.258759 4.293127 2.834486 2.414224 13 C 6.292039 5.015791 3.779001 2.459287 2.802284 14 C 5.011610 3.845259 2.496667 1.424819 2.423370 15 H 5.053267 4.135704 2.694008 2.170864 3.414598 16 H 7.164706 5.963768 4.649612 3.445695 3.889355 17 N 8.093402 6.659178 5.723416 4.264966 3.720357 18 O 8.879815 7.499470 6.414184 4.991345 4.721891 19 O 8.643842 7.170122 6.429171 4.989732 4.123583 20 H 6.570453 5.100045 4.692342 3.441879 2.153553 21 H 4.184842 2.764167 2.786040 2.179517 1.088203 22 H 2.740807 2.163945 1.099113 2.124487 3.427965 23 H 2.117728 1.101882 2.150634 2.836445 2.842584 24 C 1.404333 2.538849 3.645160 4.910662 5.303963 25 C 2.443383 3.831826 4.819943 6.172408 6.666975 26 H 3.432603 4.705756 5.728502 7.019647 7.384972 27 H 2.161288 2.735685 3.892334 4.941489 5.048052 28 H 2.162195 2.768297 2.954002 4.250652 5.329449 29 H 3.420274 4.704040 5.112303 6.524328 7.554114 30 H 6.061328 7.572332 8.217043 9.678236 10.530423 31 H 5.133704 6.569835 7.245999 8.682938 9.578690 32 H 5.131351 6.571039 6.953130 8.397833 9.397451 33 O 2.453439 1.450949 2.415565 3.025189 3.346422 34 H 2.566163 1.979085 3.253226 3.924716 4.070001 35 H 2.787419 2.243640 1.282325 2.155241 3.063300 36 O 3.572400 3.392282 2.640677 3.305669 4.017955 37 H 3.242593 3.362931 3.041017 3.910757 4.483894 11 12 13 14 15 11 C 0.000000 12 C 1.407793 0.000000 13 C 2.441742 1.408700 0.000000 14 C 2.794717 2.409588 1.382955 0.000000 15 H 3.885307 3.395609 2.136360 1.090597 0.000000 16 H 3.423986 2.164529 1.087161 2.154107 2.470490 17 N 2.456460 1.430494 2.457802 3.717369 4.591578 18 O 3.581064 2.308486 2.741284 4.122671 4.779710 19 O 2.740543 2.308909 3.582585 4.717818 5.677907 20 H 1.087109 2.161648 3.422793 3.881722 4.972290 21 H 2.128528 3.392043 3.890343 3.419175 4.328031 22 H 4.570197 4.799218 3.998488 2.622555 2.378449 23 H 4.185074 5.221522 5.243514 4.239433 4.733651 24 C 6.671394 7.585958 7.350429 6.129837 6.256132 25 C 8.037607 8.903232 8.575747 7.301891 7.293186 26 H 8.727636 9.669489 9.430331 8.197378 8.244997 27 H 6.355189 7.407302 7.367062 6.265313 6.563824 28 H 6.590341 6.975003 6.221033 4.868758 4.500438 29 H 8.872814 9.312746 8.534408 7.156868 6.689337 30 H 11.900599 12.507588 11.838748 10.461342 10.058124 31 H 10.937441 11.501937 10.805694 9.429605 9.011250 32 H 10.731377 11.194269 10.407194 9.028496 8.524167 33 O 4.562723 5.358601 5.187519 4.152026 4.481248 34 H 5.266144 6.176780 6.107147 5.104439 5.444350 35 H 4.243651 4.706907 4.197769 2.997023 3.117730 36 O 5.042551 5.458369 4.981229 3.938621 3.989470 37 H 5.603452 6.188263 5.813718 4.740062 4.822952 16 17 18 19 20 16 H 0.000000 17 N 2.677619 0.000000 18 O 2.436311 1.245713 0.000000 19 O 3.916707 1.245738 2.177489 0.000000 20 H 4.315664 2.672506 3.911614 2.431277 0.000000 21 H 4.977327 4.583138 5.671974 4.766131 2.457171 22 H 4.685732 6.203273 6.726912 7.044161 5.534666 23 H 6.269974 6.561614 7.523708 6.906878 4.657482 24 C 8.272518 8.973163 9.844064 9.402529 7.185867 25 C 9.446189 10.302785 11.132460 10.767948 8.571252 26 H 10.328756 11.041931 11.919183 11.431298 9.174452 27 H 8.353423 8.736951 9.697001 9.035539 6.727949 28 H 6.860298 8.377001 8.921346 9.154897 7.446984 29 H 9.132000 10.728965 11.265663 11.496327 9.687542 30 H 12.491478 13.936625 14.559906 14.604339 12.597251 31 H 11.443412 12.926807 13.526864 13.620796 11.664937 32 H 10.980746 12.612685 13.142959 13.372956 11.521259 33 O 6.105716 6.682436 7.518835 7.149048 5.151218 34 H 7.043697 7.462741 8.354396 7.827895 5.721386 35 H 5.014485 6.092024 6.759480 6.784362 5.083621 36 O 5.703392 6.742088 7.364274 7.400323 5.798890 37 H 6.593677 7.486122 8.188207 8.055329 6.264920 21 22 23 24 25 21 H 0.000000 22 H 3.803753 0.000000 23 H 2.203145 3.065928 0.000000 24 C 4.741626 4.032351 2.554164 0.000000 25 C 6.132748 5.009546 3.948192 1.395096 0.000000 26 H 6.756684 6.012349 4.626272 2.167507 1.089853 27 H 4.321907 4.527565 2.286175 1.091241 2.147278 28 H 5.369256 2.297021 3.809595 3.396218 3.876068 29 H 7.447041 4.546971 5.522323 3.877164 3.419177 30 H 10.205675 7.883187 8.052627 5.646238 4.373424 31 H 9.307025 6.807644 7.208094 5.049739 4.032253 32 H 9.227748 6.484944 7.192399 5.049340 4.031852 33 O 3.066401 2.762642 2.073275 3.491730 4.680338 34 H 3.580644 3.613017 2.338902 3.317789 4.420056 35 H 3.247271 1.882457 2.511791 3.561269 4.622705 36 O 4.142914 3.094281 3.421583 3.949036 4.786882 37 H 4.380514 3.545397 3.266367 3.297886 4.034188 26 27 28 29 30 26 H 0.000000 27 H 2.483892 0.000000 28 H 4.965830 4.305826 0.000000 29 H 4.317470 4.968374 2.448507 0.000000 30 H 4.446263 6.520347 5.969113 3.633689 0.000000 31 H 4.471982 6.043562 4.666458 2.336391 1.791803 32 H 4.472553 6.044346 4.670960 2.344577 1.791811 33 O 5.563092 3.698254 3.038159 5.124026 8.154838 34 H 5.217929 3.470296 3.409986 5.158156 7.921030 35 H 5.424355 3.738827 3.512401 5.250775 8.025078 36 O 5.417793 4.040127 4.434226 5.703443 8.029934 37 H 4.561005 3.341698 4.446780 5.413801 7.414760 31 32 33 34 35 31 H 0.000000 32 H 1.798099 0.000000 33 O 6.913533 7.230441 0.000000 34 H 6.680798 7.193906 0.967477 0.000000 35 H 7.309964 6.740985 3.503325 4.205830 0.000000 36 O 7.603669 6.764496 4.762517 5.366771 1.358398 37 H 7.113803 6.295373 4.807347 5.257097 1.863256 36 37 36 O 0.000000 37 H 0.966696 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.968319 -1.115686 -0.315134 2 8 0 -6.279772 -0.067983 0.373455 3 6 0 -4.940492 0.088257 0.138443 4 6 0 -4.190499 -0.709599 -0.740759 5 6 0 -2.823175 -0.462212 -0.902960 6 6 0 -2.172753 0.566998 -0.208199 7 6 0 -0.690724 0.847466 -0.393166 8 6 0 0.178650 -0.362642 -0.096821 9 6 0 1.634011 -0.234867 -0.123954 10 6 0 2.323043 0.976133 0.171137 11 6 0 3.704902 1.037405 0.224982 12 6 0 4.464361 -0.122336 -0.020175 13 6 0 3.822290 -1.340080 -0.318973 14 6 0 2.440861 -1.383790 -0.367014 15 1 0 1.949750 -2.328738 -0.602140 16 1 0 4.416650 -2.229344 -0.513559 17 7 0 5.892822 -0.061451 0.025696 18 8 0 6.549994 -1.095744 -0.198274 19 8 0 6.444653 1.023809 0.289429 20 1 0 4.211851 1.972619 0.448999 21 1 0 1.757856 1.887081 0.358015 22 1 0 -0.158164 -1.229945 -0.681962 23 1 0 -0.432883 1.659584 0.305494 24 6 0 -2.944698 1.358628 0.657580 25 6 0 -4.308859 1.128037 0.836983 26 1 0 -4.897902 1.747471 1.513082 27 1 0 -2.470375 2.174416 1.205589 28 1 0 -2.261380 -1.089742 -1.594721 29 1 0 -4.653738 -1.519288 -1.299251 30 1 0 -8.008243 -1.056368 0.018585 31 1 0 -6.922431 -0.970888 -1.404181 32 1 0 -6.553734 -2.100233 -0.054440 33 8 0 -0.404854 1.310920 -1.738061 34 1 0 -0.990319 2.056572 -1.931050 35 1 0 -0.067438 -0.688655 1.118709 36 8 0 -0.339986 -1.043388 2.401334 37 1 0 -1.101124 -0.505572 2.658090 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0590551 0.0961861 0.0949667 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.6908592312 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.25D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.36D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998645 0.052038 -0.000610 -0.000490 Ang= 5.97 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25614252. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1006. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2365 2100. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2384 1625. Error on total polarization charges = 0.02719 SCF Done: E(RB3LYP) = -1012.24798025 A.U. after 17 cycles NFock= 17 Conv=0.54D-08 -V/T= 2.0062 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 0.000038807 0.000040144 0.000050102 2 8 -0.000126838 -0.000018381 0.000034431 3 6 0.000116365 -0.000215897 -0.000426929 4 6 -0.000558134 -0.000035695 0.000111427 5 6 0.000316505 0.000746537 0.000170433 6 6 -0.000732252 0.000434991 -0.001365022 7 6 0.003244523 -0.002023888 0.005809020 8 6 0.000902849 0.000158841 -0.002734758 9 6 -0.000724625 0.002660453 -0.002365665 10 6 -0.000703524 -0.000281829 0.000084369 11 6 0.000222383 -0.000099967 0.000141038 12 6 -0.000047744 0.000119270 0.000019255 13 6 -0.000052463 -0.000139942 0.000162517 14 6 -0.000356094 -0.000102192 0.000048573 15 1 0.000038236 0.000036419 -0.000050425 16 1 -0.000009795 0.000018654 -0.000025881 17 7 -0.000048492 0.000006385 0.000001625 18 8 0.000000515 -0.000156118 -0.000072248 19 8 0.000027518 0.000147007 0.000072876 20 1 -0.000004380 0.000029792 -0.000030365 21 1 -0.000303049 0.000157617 -0.000030482 22 1 0.001314795 -0.000691175 0.000787983 23 1 0.000417889 0.000490783 0.000026785 24 6 0.000084770 -0.000215919 0.000167229 25 6 0.000362208 0.000042948 -0.000055718 26 1 0.000051121 0.000003304 0.000002355 27 1 0.000010442 -0.000067158 0.000046333 28 1 -0.000041174 -0.000083487 -0.000068879 29 1 -0.000019596 0.000001674 -0.000026869 30 1 -0.000002954 -0.000001034 -0.000005783 31 1 -0.000006507 0.000020706 -0.000022880 32 1 0.000022536 -0.000000012 0.000009132 33 8 -0.000743992 0.001730501 -0.003645127 34 1 0.000099998 -0.000258756 0.000083428 35 1 -0.002652880 -0.000348270 0.000691945 36 8 0.000002685 -0.001962499 0.002817631 37 1 -0.000139649 -0.000143808 -0.000411457 ------------------------------------------------------------------- Cartesian Forces: Max 0.005809020 RMS 0.001017186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004525733 RMS 0.000756343 Search for a saddle point. Step number 35 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06085 -0.00071 0.00078 0.00326 0.00424 Eigenvalues --- 0.00440 0.00441 0.00741 0.01352 0.01443 Eigenvalues --- 0.01587 0.01704 0.01756 0.01798 0.01839 Eigenvalues --- 0.01996 0.02058 0.02099 0.02145 0.02277 Eigenvalues --- 0.02317 0.02391 0.02429 0.02669 0.02725 Eigenvalues --- 0.02790 0.02807 0.02859 0.03221 0.04136 Eigenvalues --- 0.04788 0.05336 0.05749 0.06192 0.06912 Eigenvalues --- 0.07567 0.07805 0.08309 0.08406 0.09132 Eigenvalues --- 0.10785 0.10796 0.11077 0.11345 0.11372 Eigenvalues --- 0.11700 0.11746 0.12238 0.12453 0.12555 Eigenvalues --- 0.12778 0.14829 0.15496 0.16733 0.17316 Eigenvalues --- 0.17751 0.18080 0.18107 0.18412 0.18840 Eigenvalues --- 0.19415 0.19774 0.20913 0.21626 0.21860 Eigenvalues --- 0.22116 0.23987 0.25555 0.27963 0.29292 Eigenvalues --- 0.32091 0.32681 0.32991 0.33155 0.33885 Eigenvalues --- 0.34024 0.34271 0.34550 0.35487 0.35675 Eigenvalues --- 0.35739 0.35851 0.36105 0.36479 0.36512 Eigenvalues --- 0.36713 0.36787 0.37426 0.39420 0.40384 Eigenvalues --- 0.41130 0.41958 0.44199 0.44869 0.45208 Eigenvalues --- 0.45917 0.46420 0.49074 0.49874 0.50403 Eigenvalues --- 0.51794 0.52327 0.52353 0.52577 0.68029 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D35 D43 1 -0.82521 0.52252 0.05406 0.05404 -0.05339 D39 D33 D32 D38 R16 1 -0.05160 -0.05067 0.04968 0.04874 0.04762 RFO step: Lambda0=1.505851380D-06 Lambda=-1.10283621D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08705836 RMS(Int)= 0.02922566 Iteration 2 RMS(Cart)= 0.02590216 RMS(Int)= 0.00449281 Iteration 3 RMS(Cart)= 0.00452517 RMS(Int)= 0.00013529 Iteration 4 RMS(Cart)= 0.00008318 RMS(Int)= 0.00010354 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70299 -0.00007 0.00000 -0.00061 -0.00061 2.70238 R2 2.06692 -0.00000 0.00000 0.00005 0.00005 2.06697 R3 2.07792 0.00004 0.00000 0.00027 0.00027 2.07819 R4 2.07799 0.00001 0.00000 0.00008 0.00008 2.07807 R5 2.58645 0.00007 0.00000 0.00116 0.00116 2.58761 R6 2.65374 -0.00037 0.00000 -0.00182 -0.00182 2.65192 R7 2.65105 0.00022 0.00000 0.00126 0.00126 2.65231 R8 2.64365 0.00034 0.00000 0.00218 0.00218 2.64583 R9 2.05459 0.00003 0.00000 0.00009 0.00009 2.05469 R10 2.64900 -0.00020 0.00000 -0.00222 -0.00222 2.64678 R11 2.05966 0.00006 0.00000 0.00034 0.00034 2.06000 R12 2.87169 0.00024 0.00000 0.00004 0.00004 2.87173 R13 2.65380 -0.00024 0.00000 -0.00094 -0.00094 2.65286 R14 2.87089 -0.00092 0.00000 -0.00644 -0.00644 2.86445 R15 2.08226 -0.00068 0.00000 -0.00159 -0.00163 2.08062 R16 2.74190 0.00232 0.00000 0.03018 0.03012 2.77202 R17 2.76129 -0.00172 0.00000 -0.00206 -0.00206 2.75923 R18 2.07702 -0.00061 0.00000 -0.00225 -0.00225 2.07477 R19 2.42324 0.00438 0.00000 0.05097 0.05098 2.47422 R20 2.69136 -0.00056 0.00000 -0.00110 -0.00110 2.69026 R21 2.69252 -0.00031 0.00000 -0.00082 -0.00082 2.69170 R22 2.61588 0.00013 0.00000 0.00050 0.00050 2.61638 R23 2.05641 0.00026 0.00000 0.00023 0.00023 2.05664 R24 2.66034 0.00004 0.00000 -0.00023 -0.00023 2.66011 R25 2.05434 0.00001 0.00000 -0.00001 -0.00001 2.05433 R26 2.66206 0.00020 0.00000 -0.00027 -0.00027 2.66179 R27 2.70324 -0.00002 0.00000 0.00071 0.00071 2.70395 R28 2.61341 -0.00003 0.00000 0.00032 0.00032 2.61372 R29 2.05444 -0.00001 0.00000 -0.00004 -0.00004 2.05440 R30 2.06093 -0.00002 0.00000 -0.00008 -0.00008 2.06085 R31 2.35406 0.00014 0.00000 -0.00005 -0.00005 2.35401 R32 2.35410 0.00016 0.00000 -0.00006 -0.00006 2.35404 R33 3.91792 0.00139 0.00000 0.02590 0.02596 3.94388 R34 2.63635 -0.00021 0.00000 -0.00091 -0.00091 2.63544 R35 2.06215 0.00000 0.00000 -0.00004 -0.00004 2.06211 R36 2.05952 -0.00003 0.00000 -0.00001 -0.00001 2.05952 R37 1.82827 -0.00026 0.00000 -0.00081 -0.00081 1.82746 R38 2.56700 0.00315 0.00000 0.01694 0.01694 2.58394 R39 1.82679 -0.00013 0.00000 -0.00003 -0.00003 1.82676 A1 1.84531 0.00002 0.00000 0.00039 0.00039 1.84570 A2 1.93933 -0.00001 0.00000 -0.00004 -0.00004 1.93929 A3 1.93928 -0.00003 0.00000 0.00012 0.00012 1.93940 A4 1.91210 -0.00001 0.00000 -0.00020 -0.00020 1.91191 A5 1.91207 0.00001 0.00000 -0.00006 -0.00006 1.91201 A6 1.91450 0.00001 0.00000 -0.00021 -0.00021 1.91429 A7 2.06234 -0.00014 0.00000 -0.00116 -0.00116 2.06119 A8 2.17152 0.00003 0.00000 0.00085 0.00085 2.17237 A9 2.02603 0.00002 0.00000 -0.00085 -0.00085 2.02518 A10 2.08563 -0.00006 0.00000 0.00000 -0.00000 2.08563 A11 2.08761 -0.00017 0.00000 -0.00133 -0.00133 2.08628 A12 2.11433 0.00008 0.00000 0.00122 0.00122 2.11555 A13 2.08124 0.00009 0.00000 0.00011 0.00012 2.08136 A14 2.12454 0.00012 0.00000 0.00016 0.00016 2.12469 A15 2.06640 -0.00016 0.00000 0.00163 0.00163 2.06802 A16 2.09224 0.00004 0.00000 -0.00180 -0.00180 2.09044 A17 2.12668 0.00003 0.00000 -0.00518 -0.00520 2.12148 A18 2.05373 0.00004 0.00000 0.00203 0.00202 2.05575 A19 2.10260 -0.00007 0.00000 0.00334 0.00332 2.10592 A20 1.96854 0.00118 0.00000 0.00759 0.00744 1.97598 A21 1.86195 0.00054 0.00000 0.01304 0.01295 1.87491 A22 1.94327 -0.00189 0.00000 -0.02440 -0.02437 1.91890 A23 1.90655 -0.00030 0.00000 0.00598 0.00586 1.91240 A24 1.89915 0.00050 0.00000 -0.00244 -0.00246 1.89669 A25 2.09058 -0.00453 0.00000 -0.03218 -0.03249 2.05809 A26 1.92765 0.00279 0.00000 0.02001 0.01988 1.94753 A27 1.85208 -0.00006 0.00000 -0.00969 -0.00926 1.84282 A28 1.94371 0.00032 0.00000 -0.00539 -0.00512 1.93859 A29 1.80387 0.00304 0.00000 0.05864 0.05889 1.86276 A30 1.81854 -0.00124 0.00000 -0.03000 -0.02993 1.78861 A31 2.15600 -0.00118 0.00000 -0.00059 -0.00061 2.15539 A32 2.09055 0.00054 0.00000 -0.00108 -0.00110 2.08945 A33 2.03424 0.00062 0.00000 0.00100 0.00099 2.03523 A34 2.12781 -0.00019 0.00000 -0.00052 -0.00052 2.12729 A35 2.08990 -0.00011 0.00000 0.00163 0.00163 2.09153 A36 2.06547 0.00030 0.00000 -0.00110 -0.00110 2.06436 A37 2.08897 -0.00015 0.00000 -0.00026 -0.00026 2.08871 A38 2.10786 0.00007 0.00000 0.00006 0.00006 2.10792 A39 2.08634 0.00009 0.00000 0.00021 0.00021 2.08655 A40 2.09808 0.00009 0.00000 0.00055 0.00054 2.09862 A41 2.09215 0.00000 0.00000 0.00004 0.00004 2.09219 A42 2.09294 -0.00009 0.00000 -0.00057 -0.00057 2.09237 A43 2.08286 -0.00001 0.00000 -0.00048 -0.00048 2.08238 A44 2.08963 0.00001 0.00000 0.00008 0.00008 2.08971 A45 2.11068 -0.00000 0.00000 0.00040 0.00040 2.11107 A46 2.13441 -0.00036 0.00000 -0.00028 -0.00028 2.13414 A47 2.07196 0.00021 0.00000 0.00043 0.00043 2.07239 A48 2.07681 0.00015 0.00000 -0.00014 -0.00015 2.07666 A49 2.07795 -0.00010 0.00000 -0.00056 -0.00056 2.07739 A50 2.07855 -0.00000 0.00000 -0.00009 -0.00009 2.07846 A51 2.12668 0.00011 0.00000 0.00065 0.00065 2.12733 A52 2.12187 -0.00012 0.00000 -0.00237 -0.00237 2.11950 A53 2.08528 0.00007 0.00000 0.00181 0.00181 2.08709 A54 2.07603 0.00005 0.00000 0.00056 0.00056 2.07659 A55 2.09293 0.00018 0.00000 0.00156 0.00156 2.09449 A56 2.07923 -0.00005 0.00000 -0.00060 -0.00060 2.07863 A57 2.11102 -0.00013 0.00000 -0.00096 -0.00097 2.11005 A58 1.88793 -0.00021 0.00000 -0.00659 -0.00662 1.88131 A59 1.62965 -0.00004 0.00000 -0.00882 -0.00879 1.62086 A60 1.83742 -0.00036 0.00000 -0.02062 -0.02062 1.81680 A61 3.13189 0.00044 0.00000 0.00092 0.00095 3.13284 A62 3.13500 -0.00114 0.00000 -0.03843 -0.03825 3.09675 D1 3.14152 -0.00000 0.00000 0.00175 0.00175 -3.13991 D2 -1.06847 -0.00001 0.00000 0.00172 0.00172 -1.06675 D3 1.06840 -0.00002 0.00000 0.00152 0.00152 1.06992 D4 0.00442 -0.00005 0.00000 -0.00477 -0.00477 -0.00035 D5 -3.14097 -0.00006 0.00000 -0.00555 -0.00555 3.13666 D6 -3.13942 -0.00002 0.00000 -0.00206 -0.00206 -3.14149 D7 0.00137 -0.00001 0.00000 -0.00176 -0.00175 -0.00039 D8 0.00609 -0.00001 0.00000 -0.00126 -0.00126 0.00484 D9 -3.13630 0.00001 0.00000 -0.00095 -0.00095 -3.13725 D10 3.14152 0.00006 0.00000 0.00469 0.00469 -3.13697 D11 -0.00298 0.00002 0.00000 0.00136 0.00137 -0.00162 D12 -0.00367 0.00004 0.00000 0.00396 0.00395 0.00028 D13 3.13501 0.00001 0.00000 0.00063 0.00063 3.13564 D14 0.00020 -0.00004 0.00000 -0.00404 -0.00403 -0.00383 D15 -3.13545 0.00002 0.00000 -0.00215 -0.00214 -3.13758 D16 -3.14060 -0.00005 0.00000 -0.00434 -0.00434 3.13824 D17 0.00693 0.00001 0.00000 -0.00245 -0.00244 0.00449 D18 -3.13025 0.00015 0.00000 -0.00505 -0.00502 -3.13527 D19 -0.00868 0.00004 0.00000 0.00638 0.00638 -0.00230 D20 0.00532 0.00009 0.00000 -0.00695 -0.00693 -0.00162 D21 3.12688 -0.00002 0.00000 0.00447 0.00447 3.13135 D22 -0.99407 -0.00024 0.00000 -0.11336 -0.11333 -1.10740 D23 -3.08729 -0.00093 0.00000 -0.13377 -0.13385 3.06204 D24 1.14680 -0.00015 0.00000 -0.12928 -0.12924 1.01756 D25 2.16810 -0.00014 0.00000 -0.12508 -0.12504 2.04306 D26 0.07488 -0.00082 0.00000 -0.14549 -0.14556 -0.07068 D27 -1.97422 -0.00004 0.00000 -0.14100 -0.14095 -2.11517 D28 0.01117 -0.00001 0.00000 -0.00360 -0.00361 0.00756 D29 -3.13098 -0.00003 0.00000 -0.00319 -0.00320 -3.13418 D30 3.13303 -0.00011 0.00000 0.00755 0.00759 3.14061 D31 -0.00913 -0.00013 0.00000 0.00797 0.00800 -0.00113 D32 -3.05770 -0.00151 0.00000 -0.00920 -0.00923 -3.06693 D33 0.93207 -0.00052 0.00000 0.00942 0.00940 0.94148 D34 -1.02868 -0.00034 0.00000 0.04009 0.04005 -0.98863 D35 -0.99036 -0.00029 0.00000 0.01585 0.01587 -0.97449 D36 2.99942 0.00071 0.00000 0.03447 0.03450 3.03391 D37 1.03867 0.00088 0.00000 0.06513 0.06514 1.10381 D38 1.06012 -0.00026 0.00000 0.01876 0.01877 1.07889 D39 -1.23329 0.00074 0.00000 0.03738 0.03740 -1.19589 D40 3.08915 0.00091 0.00000 0.06805 0.06805 -3.12599 D41 0.91859 -0.00030 0.00000 0.01481 0.01475 0.93333 D42 3.09886 0.00026 0.00000 0.00595 0.00603 3.10489 D43 0.50161 -0.00004 0.00000 0.02984 0.02951 0.53112 D44 -2.71691 -0.00026 0.00000 0.01903 0.01871 -2.69819 D45 2.78801 0.00000 0.00000 0.02196 0.02198 2.80999 D46 -0.43050 -0.00021 0.00000 0.01116 0.01118 -0.41932 D47 -1.55234 0.00026 0.00000 0.01537 0.01567 -1.53667 D48 1.51233 0.00005 0.00000 0.00457 0.00487 1.51720 D49 0.16305 0.00226 0.00000 -0.42394 -0.42443 -0.26138 D50 2.37990 -0.00119 0.00000 -0.42657 -0.42575 1.95415 D51 -1.87002 -0.00037 0.00000 -0.42817 -0.42851 -2.29852 D52 3.06292 -0.00021 0.00000 -0.01117 -0.01118 3.05174 D53 -0.08259 -0.00021 0.00000 -0.00698 -0.00698 -0.08958 D54 -0.00405 -0.00001 0.00000 -0.00061 -0.00060 -0.00465 D55 3.13363 -0.00000 0.00000 0.00358 0.00359 3.13722 D56 -3.06733 0.00030 0.00000 0.01211 0.01211 -3.05521 D57 0.07783 0.00024 0.00000 0.00986 0.00987 0.08769 D58 0.00259 0.00002 0.00000 0.00198 0.00198 0.00457 D59 -3.13544 -0.00004 0.00000 -0.00027 -0.00027 -3.13571 D60 0.00284 -0.00000 0.00000 -0.00052 -0.00052 0.00232 D61 3.13831 -0.00001 0.00000 0.00130 0.00130 3.13961 D62 -3.13489 -0.00001 0.00000 -0.00466 -0.00466 -3.13955 D63 0.00058 -0.00002 0.00000 -0.00284 -0.00284 -0.00226 D64 -0.00001 -0.00000 0.00000 0.00036 0.00036 0.00035 D65 3.13435 0.00001 0.00000 0.00324 0.00324 3.13759 D66 -3.13556 0.00001 0.00000 -0.00143 -0.00143 -3.13699 D67 -0.00120 0.00002 0.00000 0.00144 0.00145 0.00024 D68 -0.00140 0.00002 0.00000 0.00096 0.00096 -0.00044 D69 3.13442 -0.00000 0.00000 0.00027 0.00027 3.13469 D70 -3.13576 0.00000 0.00000 -0.00192 -0.00192 -3.13768 D71 0.00006 -0.00001 0.00000 -0.00261 -0.00261 -0.00255 D72 -3.13722 -0.00003 0.00000 -0.00579 -0.00579 3.14017 D73 0.00533 -0.00002 0.00000 -0.00556 -0.00556 -0.00023 D74 -0.00284 -0.00002 0.00000 -0.00292 -0.00292 -0.00576 D75 3.13971 -0.00001 0.00000 -0.00268 -0.00268 3.13702 D76 0.00004 -0.00003 0.00000 -0.00217 -0.00217 -0.00214 D77 3.13806 0.00003 0.00000 0.00008 0.00008 3.13814 D78 -3.13571 -0.00001 0.00000 -0.00148 -0.00147 -3.13719 D79 0.00231 0.00005 0.00000 0.00078 0.00078 0.00309 D80 -2.11411 -0.00001 0.00000 -0.00707 -0.00708 -2.12119 D81 -0.00516 -0.00004 0.00000 -0.00149 -0.00148 -0.00664 D82 3.13940 -0.00000 0.00000 0.00190 0.00190 3.14131 D83 3.13700 -0.00002 0.00000 -0.00190 -0.00189 3.13510 D84 -0.00163 0.00002 0.00000 0.00149 0.00149 -0.00014 Item Value Threshold Converged? Maximum Force 0.004526 0.000450 NO RMS Force 0.000756 0.000300 NO Maximum Displacement 0.393497 0.001800 NO RMS Displacement 0.095962 0.001200 NO Predicted change in Energy=-8.252139D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.994674 -0.986248 -0.683607 2 8 0 -6.277668 -0.313282 0.354674 3 6 0 -4.942314 -0.075599 0.166694 4 6 0 -4.222928 -0.448084 -0.979208 5 6 0 -2.856823 -0.152963 -1.062756 6 6 0 -2.182300 0.512000 -0.030977 7 6 0 -0.701175 0.837424 -0.129536 8 6 0 0.177656 -0.395269 -0.205511 9 6 0 1.625178 -0.203888 -0.206913 10 6 0 2.275134 0.878889 0.450249 11 6 0 3.654938 0.971891 0.516631 12 6 0 4.450099 -0.024264 -0.080809 13 6 0 3.846747 -1.110815 -0.743686 14 6 0 2.466933 -1.187876 -0.800280 15 1 0 2.005458 -2.029698 -1.317663 16 1 0 4.468837 -1.872076 -1.207757 17 7 0 5.876510 0.070170 -0.019029 18 8 0 6.564880 -0.820951 -0.551744 19 8 0 6.394413 1.039942 0.566721 20 1 0 4.132438 1.807817 1.021626 21 1 0 1.682416 1.662569 0.918207 22 1 0 -0.133015 -1.063257 -1.019577 23 1 0 -0.433229 1.427132 0.760794 24 6 0 -2.922663 0.882082 1.102888 25 6 0 -4.282721 0.592694 1.209887 26 1 0 -4.848957 0.883920 2.094386 27 1 0 -2.427984 1.407706 1.921286 28 1 0 -2.315461 -0.446685 -1.962193 29 1 0 -4.706745 -0.963170 -1.805535 30 1 0 -8.025898 -1.067068 -0.328030 31 1 0 -6.972300 -0.408542 -1.619107 32 1 0 -6.586206 -1.991963 -0.859546 33 8 0 -0.448894 1.667667 -1.312253 34 1 0 -1.039100 2.432429 -1.267778 35 1 0 -0.108579 -1.097696 0.861696 36 8 0 -0.412438 -1.881807 1.939897 37 1 0 -0.901048 -1.291994 2.529688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430038 0.000000 3 C 2.400932 1.369306 0.000000 4 C 2.838939 2.453440 1.403336 0.000000 5 C 4.237916 3.706345 2.422149 1.400114 0.000000 6 C 5.082285 4.195457 2.828785 2.446439 1.400615 7 C 6.575781 5.714530 4.348405 3.844114 2.549232 8 C 7.212499 6.480103 5.143425 4.468393 3.162537 9 C 8.668400 7.923529 6.579361 5.903932 4.563265 10 C 9.523324 8.636019 7.285808 6.784468 5.448934 11 C 10.894453 10.016714 8.667897 8.143379 6.794320 12 C 11.500940 10.740492 9.395814 8.729728 7.373730 13 C 10.842303 10.215000 8.896520 8.100268 6.779169 14 C 9.464474 8.863796 7.554412 6.733019 5.429762 15 H 9.082576 8.622817 7.368403 6.434971 5.218131 16 H 11.509626 10.970797 9.679164 8.810605 7.526065 17 N 12.931552 12.165966 10.821400 10.158207 8.798309 18 O 13.561203 12.884501 11.553667 10.802711 9.459166 19 O 13.599133 12.745894 11.398502 10.831992 9.469085 20 H 11.598588 10.644914 9.307486 8.882824 7.552422 21 H 9.212705 8.220979 6.890069 6.551956 5.274946 22 H 6.870311 6.340961 5.050947 4.136116 2.872217 23 H 7.138856 6.111583 4.789886 4.572293 3.419918 24 C 4.823224 3.639337 2.423345 2.791980 2.401180 25 C 3.665115 2.352019 1.403542 2.424651 2.784618 26 H 3.977295 2.549727 2.155317 3.407804 3.874438 27 H 5.776776 4.498459 3.405972 3.883123 3.394716 28 H 4.880670 4.591814 3.401503 2.145854 1.090106 29 H 2.548308 2.748938 2.175537 1.087295 2.151829 30 H 1.093796 2.022520 3.276622 3.907653 5.300448 31 H 1.099729 2.094612 2.724110 2.823133 4.160769 32 H 1.099665 2.094635 2.725436 2.825414 4.163114 33 O 7.091241 6.377884 5.041536 4.339430 3.029036 34 H 6.891841 6.133015 4.856233 4.303183 3.167081 35 H 7.058235 6.239393 4.989259 4.553986 3.485524 36 O 7.142172 6.274880 5.189067 5.009647 4.240265 37 H 6.895725 5.881888 4.836858 4.905040 4.245951 6 7 8 9 10 6 C 0.000000 7 C 1.519653 0.000000 8 C 2.534362 1.515800 0.000000 9 C 3.878187 2.549948 1.460119 0.000000 10 C 4.498322 3.032537 2.540258 1.423626 0.000000 11 C 5.880877 4.405829 3.805536 2.454770 1.384527 12 C 6.654230 5.223075 4.290334 2.833434 2.414163 13 C 6.284178 4.985621 3.776754 2.458864 2.802565 14 C 5.009668 3.819509 2.494547 1.424384 2.423248 15 H 5.064889 4.117997 2.692415 2.170705 3.414398 16 H 7.162838 5.935737 4.647546 3.445423 3.889618 17 N 8.070921 6.623204 5.720869 4.264297 3.720774 18 O 8.863471 7.464853 6.410750 4.990024 4.721798 19 O 8.613708 7.132542 6.426838 4.989111 4.124072 20 H 6.531695 5.062673 4.690390 3.441311 2.153825 21 H 4.142558 2.731325 2.785991 2.180100 1.088326 22 H 2.767369 2.174297 1.097920 2.119004 3.425128 23 H 2.126880 1.101017 2.151295 2.798878 2.780690 24 C 1.403834 2.540841 3.599377 4.855694 5.238611 25 C 2.440907 3.831634 4.782718 6.127409 6.607906 26 H 3.430241 4.706600 5.673860 6.956560 7.311352 27 H 2.161939 2.740979 3.816195 4.853307 4.956099 28 H 2.160186 2.759255 3.050280 4.320717 5.352624 29 H 3.420234 4.700606 5.171069 6.574598 7.564943 30 H 6.060473 7.570869 8.231927 9.690356 10.512075 31 H 5.129683 6.564926 7.288367 8.715090 9.563197 32 H 5.133298 6.570535 6.980474 8.429114 9.406418 33 O 2.445798 1.466890 2.423457 3.004374 3.338998 34 H 2.554336 1.988424 3.256498 3.895379 4.043420 35 H 2.772779 2.253531 1.309300 2.224125 3.123822 36 O 3.570303 3.429306 2.675964 3.402365 4.130803 37 H 3.384229 3.412601 3.073928 3.880048 4.373205 11 12 13 14 15 11 C 0.000000 12 C 1.407672 0.000000 13 C 2.441895 1.408557 0.000000 14 C 2.794674 2.409270 1.383123 0.000000 15 H 3.885222 3.395268 2.136385 1.090554 0.000000 16 H 3.424046 2.164434 1.087141 2.154480 2.470862 17 N 2.456708 1.430867 2.457598 3.717290 4.591398 18 O 3.580988 2.308417 2.740275 4.121841 4.778706 19 O 2.740778 2.309152 3.582390 4.717729 5.677721 20 H 1.087106 2.161665 3.422917 3.881679 4.972207 21 H 2.128178 3.391682 3.890742 3.419606 4.328546 22 H 4.566218 4.792257 3.989597 2.612154 2.365572 23 H 4.120675 5.163500 5.198348 4.205492 4.713475 24 C 6.604286 7.521983 7.294271 6.079023 6.214814 25 C 7.976893 8.849220 8.532681 7.264230 7.266819 26 H 8.649467 9.593160 9.362098 8.135950 8.192329 27 H 6.258189 7.305269 7.267550 6.172859 6.477804 28 H 6.618352 7.034974 6.316537 4.977017 4.646686 29 H 8.891268 9.365042 8.620415 7.247253 6.813895 30 H 11.887503 12.521943 11.879999 10.504147 10.125914 31 H 10.927266 11.531922 10.877101 9.506680 9.127933 32 H 10.749852 11.237362 10.470738 9.088971 8.603952 33 O 4.546466 5.327215 5.147403 4.113185 4.437835 34 H 5.229845 6.129889 6.058114 5.061367 5.402073 35 H 4.308866 4.777251 4.268727 3.066523 3.176065 36 O 5.168445 5.583725 5.092809 4.034959 4.059531 37 H 5.471250 6.087414 5.769693 4.737386 4.877919 16 17 18 19 20 16 H 0.000000 17 N 2.677114 0.000000 18 O 2.434875 1.245687 0.000000 19 O 3.916180 1.245706 2.177831 0.000000 20 H 4.315661 2.672857 3.911866 2.431687 0.000000 21 H 4.977708 4.583074 5.671603 4.765934 2.456502 22 H 4.676178 6.196784 6.718584 7.038970 5.532058 23 H 6.228179 6.500943 7.466603 6.841365 4.588929 24 C 8.219412 8.907488 9.780164 9.333826 7.116042 25 C 9.407968 10.246621 11.080262 10.705835 8.504521 26 H 10.262599 10.961950 11.839944 11.347752 9.092297 27 H 8.253122 8.632407 9.589286 8.933353 6.633900 28 H 6.973350 8.435129 8.999439 9.190613 7.453950 29 H 9.239845 10.782609 11.342034 11.527175 9.685162 30 H 12.551508 13.952266 14.594568 14.600871 12.566291 31 H 11.541696 12.956902 13.585455 13.621489 11.627593 32 H 11.061175 12.660100 13.206706 13.406087 11.526772 33 O 6.060097 6.650951 7.480950 7.124285 5.143466 34 H 6.990689 7.413858 8.301668 7.782128 5.690019 35 H 5.082818 6.161240 6.827112 6.851673 5.143328 36 O 5.808155 6.870114 7.484428 7.533621 5.925576 37 H 6.568154 7.367953 8.090562 7.906637 6.100743 21 22 23 24 25 21 H 0.000000 22 H 3.805381 0.000000 23 H 2.134517 3.076018 0.000000 24 C 4.674401 4.008908 2.571263 0.000000 25 C 6.067337 4.993271 3.964412 1.394615 0.000000 26 H 6.681955 5.977322 4.644588 2.166490 1.089850 27 H 4.238693 4.474508 2.307850 1.091221 2.147180 28 H 5.359914 2.455964 3.803767 3.395444 3.874599 29 H 7.425271 4.641848 5.528339 3.879024 3.419544 30 H 10.161466 7.923121 8.065680 5.647098 4.373942 31 H 9.253733 6.896659 7.196741 5.047229 4.029828 32 H 9.213367 6.521640 7.223216 5.053002 4.033491 33 O 3.085038 2.764666 2.087014 3.545361 4.713278 34 H 3.574614 3.619725 2.343674 3.401683 4.477112 35 H 3.290885 1.881747 2.547614 3.449169 4.516871 36 O 4.242035 3.083276 3.512804 3.826342 4.651361 37 H 4.242711 3.638609 3.277420 3.293827 4.090188 26 27 28 29 30 26 H 0.000000 27 H 2.483027 0.000000 28 H 4.964367 4.304978 0.000000 29 H 4.317563 4.970211 2.451435 0.000000 30 H 4.446055 6.520779 5.971972 3.634638 0.000000 31 H 4.468677 6.040194 4.669616 2.339895 1.791816 32 H 4.473752 6.048271 4.673647 2.342154 1.791829 33 O 5.619608 3.800020 2.894301 5.029306 8.115322 34 H 5.311971 3.626181 3.224997 5.027016 7.870512 35 H 5.283702 3.574830 3.642594 5.317457 8.006267 36 O 5.230278 3.857935 4.572459 5.771761 7.985741 37 H 4.528805 3.160707 4.784569 5.778028 7.679885 31 32 33 34 35 31 H 0.000000 32 H 1.798117 0.000000 33 O 6.852709 7.159918 0.000000 34 H 6.587671 7.107200 0.967048 0.000000 35 H 7.330756 6.761807 3.533992 4.226383 0.000000 36 O 7.607155 6.779707 4.814205 5.412441 1.367361 37 H 7.406287 6.655666 4.870785 5.320821 1.856867 36 37 36 O 0.000000 37 H 0.966681 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.997435 -0.991932 -0.384618 2 8 0 -6.268712 -0.036370 0.390542 3 6 0 -4.928458 0.103813 0.147503 4 6 0 -4.214773 -0.628311 -0.813746 5 6 0 -2.842790 -0.400953 -0.975888 6 6 0 -2.156693 0.545747 -0.204684 7 6 0 -0.669069 0.794872 -0.389777 8 6 0 0.184588 -0.413857 -0.061305 9 6 0 1.635710 -0.260105 -0.111832 10 6 0 2.306429 0.963390 0.170845 11 6 0 3.687721 1.046828 0.215389 12 6 0 4.463476 -0.102625 -0.026484 13 6 0 3.839285 -1.332393 -0.312992 14 6 0 2.458290 -1.397603 -0.353346 15 1 0 1.980675 -2.351713 -0.578882 16 1 0 4.446554 -2.213472 -0.504828 17 7 0 5.891403 -0.020173 0.013623 18 8 0 6.562415 -1.047446 -0.201295 19 8 0 6.427921 1.075932 0.263593 20 1 0 4.181261 1.991098 0.431198 21 1 0 1.728975 1.866400 0.359454 22 1 0 -0.138183 -1.300764 -0.622234 23 1 0 -0.390745 1.632747 0.268053 24 6 0 -2.891378 1.272147 0.745752 25 6 0 -4.257240 1.057591 0.928339 26 1 0 -4.818997 1.626426 1.669034 27 1 0 -2.387547 2.022094 1.357714 28 1 0 -2.305926 -0.976454 -1.730147 29 1 0 -4.707515 -1.371008 -1.436495 30 1 0 -8.030723 -0.935700 -0.030299 31 1 0 -6.961624 -0.743513 -1.455324 32 1 0 -6.609238 -2.008677 -0.227151 33 8 0 -0.397812 1.199368 -1.773457 34 1 0 -0.972385 1.949257 -1.980130 35 1 0 -0.117806 -0.733472 1.171850 36 8 0 -0.439505 -1.126645 2.441339 37 1 0 -0.917041 -0.370399 2.808112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0595273 0.0960184 0.0952856 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.3425511675 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.28D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.20D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999974 -0.007187 0.000233 0.000650 Ang= -0.83 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25684428. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1974 439. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1142. Iteration 1 A^-1*A deviation from orthogonality is 4.03D-15 for 1540 1165. Error on total polarization charges = 0.02693 SCF Done: E(RB3LYP) = -1012.24800771 A.U. after 17 cycles NFock= 17 Conv=0.23D-08 -V/T= 2.0062 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 -0.000013080 0.000005337 0.000001476 2 8 -0.000046954 -0.000003910 -0.000024794 3 6 0.000045265 0.000078499 0.000273083 4 6 0.000269377 -0.000042875 0.000005601 5 6 -0.000165706 0.000062459 -0.000275181 6 6 0.000408059 -0.000071738 0.000454044 7 6 -0.001527652 0.001479597 -0.003296108 8 6 -0.001039139 -0.000343890 0.002791244 9 6 0.000383737 -0.001482483 0.000831256 10 6 0.000056909 0.000133468 -0.000054970 11 6 0.000062038 -0.000002119 -0.000101205 12 6 -0.000052824 0.000021407 0.000046208 13 6 -0.000047883 0.000022639 -0.000140697 14 6 0.000267067 0.000085056 0.000020153 15 1 -0.000005830 -0.000010458 0.000012186 16 1 0.000008489 -0.000011392 0.000012643 17 7 0.000120048 -0.000007830 -0.000016453 18 8 -0.000030012 0.000128606 0.000066053 19 8 -0.000034475 -0.000099724 -0.000069388 20 1 0.000000742 -0.000019748 0.000023707 21 1 -0.000034871 -0.000007500 -0.000117681 22 1 -0.000766289 0.000267226 -0.000519647 23 1 -0.000111918 0.000226593 -0.000245386 24 6 -0.000222945 -0.000014957 -0.000077492 25 6 -0.000099208 0.000100819 -0.000037891 26 1 -0.000052851 -0.000011893 0.000007040 27 1 0.000012278 -0.000010727 -0.000022650 28 1 -0.000001937 0.000081804 0.000028119 29 1 0.000010724 -0.000000360 0.000019250 30 1 -0.000002146 -0.000012710 0.000007154 31 1 0.000011959 -0.000016270 0.000006385 32 1 -0.000007626 -0.000005854 -0.000009860 33 8 0.000603670 -0.001584523 0.002445466 34 1 -0.000177698 0.000037611 0.000079512 35 1 0.001548398 -0.000035489 -0.000824767 36 8 0.001133401 0.001323664 -0.001214250 37 1 -0.000501118 -0.000258338 -0.000082162 ------------------------------------------------------------------- Cartesian Forces: Max 0.003296108 RMS 0.000645316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002757571 RMS 0.000420116 Search for a saddle point. Step number 36 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 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 --- -0.06083 0.00006 0.00058 0.00326 0.00426 Eigenvalues --- 0.00441 0.00441 0.00746 0.01352 0.01442 Eigenvalues --- 0.01586 0.01704 0.01756 0.01798 0.01839 Eigenvalues --- 0.01996 0.02058 0.02099 0.02145 0.02279 Eigenvalues --- 0.02317 0.02391 0.02430 0.02678 0.02726 Eigenvalues --- 0.02790 0.02807 0.02860 0.03221 0.04142 Eigenvalues --- 0.04786 0.05346 0.05750 0.06245 0.06884 Eigenvalues --- 0.07596 0.07832 0.08309 0.08406 0.09159 Eigenvalues --- 0.10785 0.10796 0.11076 0.11345 0.11374 Eigenvalues --- 0.11700 0.11746 0.12247 0.12452 0.12555 Eigenvalues --- 0.12788 0.14862 0.15503 0.16740 0.17316 Eigenvalues --- 0.17744 0.18080 0.18108 0.18412 0.18840 Eigenvalues --- 0.19417 0.19772 0.20941 0.21607 0.21858 Eigenvalues --- 0.22120 0.24011 0.25558 0.27965 0.29285 Eigenvalues --- 0.32092 0.32682 0.32992 0.33155 0.33917 Eigenvalues --- 0.34026 0.34270 0.34550 0.35487 0.35675 Eigenvalues --- 0.35739 0.35851 0.36105 0.36479 0.36513 Eigenvalues --- 0.36713 0.36787 0.37426 0.39422 0.40383 Eigenvalues --- 0.41131 0.41957 0.44199 0.44869 0.45206 Eigenvalues --- 0.45917 0.46419 0.49075 0.49874 0.50406 Eigenvalues --- 0.51794 0.52327 0.52353 0.52577 0.68029 Eigenvectors required to have negative eigenvalues: R38 R19 D35 D46 D43 1 -0.82540 0.52227 0.05362 0.05337 -0.05247 D39 D33 D32 D38 R16 1 -0.05187 -0.05083 0.04932 0.04828 0.04755 RFO step: Lambda0=5.348794108D-07 Lambda=-6.69257137D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06053823 RMS(Int)= 0.01875575 Iteration 2 RMS(Cart)= 0.01875412 RMS(Int)= 0.00139350 Iteration 3 RMS(Cart)= 0.00137304 RMS(Int)= 0.00003453 Iteration 4 RMS(Cart)= 0.00000353 RMS(Int)= 0.00003447 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70238 0.00003 0.00000 -0.00001 -0.00001 2.70237 R2 2.06697 0.00000 0.00000 0.00002 0.00002 2.06699 R3 2.07819 -0.00001 0.00000 -0.00002 -0.00002 2.07816 R4 2.07807 0.00000 0.00000 0.00002 0.00002 2.07809 R5 2.58761 0.00005 0.00000 0.00016 0.00016 2.58777 R6 2.65192 0.00015 0.00000 0.00010 0.00010 2.65202 R7 2.65231 -0.00014 0.00000 0.00001 0.00001 2.65232 R8 2.64583 -0.00016 0.00000 -0.00006 -0.00006 2.64577 R9 2.05469 -0.00002 0.00000 -0.00002 -0.00002 2.05467 R10 2.64678 0.00001 0.00000 0.00018 0.00018 2.64696 R11 2.06000 -0.00005 0.00000 -0.00002 -0.00002 2.05998 R12 2.87173 -0.00015 0.00000 0.00011 0.00011 2.87184 R13 2.65286 0.00016 0.00000 0.00024 0.00024 2.65311 R14 2.86445 0.00084 0.00000 0.00427 0.00427 2.86872 R15 2.08062 0.00057 0.00000 0.00140 0.00140 2.08202 R16 2.77202 -0.00204 0.00000 -0.01478 -0.01477 2.75725 R17 2.75923 0.00052 0.00000 -0.00014 -0.00014 2.75909 R18 2.07477 0.00044 0.00000 0.00204 0.00204 2.07680 R19 2.47422 -0.00276 0.00000 -0.01488 -0.01488 2.45933 R20 2.69026 0.00004 0.00000 0.00073 0.00073 2.69099 R21 2.69170 0.00013 0.00000 0.00046 0.00046 2.69216 R22 2.61638 0.00004 0.00000 -0.00034 -0.00034 2.61604 R23 2.05664 -0.00004 0.00000 0.00003 0.00003 2.05667 R24 2.66011 -0.00006 0.00000 0.00038 0.00038 2.66049 R25 2.05433 -0.00000 0.00000 0.00002 0.00002 2.05435 R26 2.66179 0.00001 0.00000 0.00038 0.00038 2.66217 R27 2.70395 0.00006 0.00000 -0.00081 -0.00081 2.70314 R28 2.61372 -0.00002 0.00000 -0.00028 -0.00028 2.61345 R29 2.05440 0.00001 0.00000 0.00004 0.00004 2.05444 R30 2.06085 0.00000 0.00000 0.00005 0.00005 2.06089 R31 2.35401 -0.00014 0.00000 0.00027 0.00027 2.35428 R32 2.35404 -0.00012 0.00000 0.00029 0.00029 2.35433 R33 3.94388 -0.00092 0.00000 -0.00951 -0.00952 3.93437 R34 2.63544 0.00004 0.00000 -0.00012 -0.00012 2.63532 R35 2.06211 -0.00002 0.00000 -0.00011 -0.00011 2.06200 R36 2.05952 0.00003 0.00000 0.00006 0.00006 2.05958 R37 1.82746 0.00014 0.00000 0.00029 0.00029 1.82774 R38 2.58394 -0.00177 0.00000 -0.01513 -0.01513 2.56880 R39 1.82676 0.00004 0.00000 -0.00002 -0.00002 1.82674 A1 1.84570 0.00001 0.00000 -0.00002 -0.00002 1.84568 A2 1.93929 -0.00001 0.00000 0.00004 0.00004 1.93933 A3 1.93940 0.00002 0.00000 0.00010 0.00010 1.93950 A4 1.91191 0.00001 0.00000 0.00010 0.00010 1.91201 A5 1.91201 -0.00001 0.00000 -0.00005 -0.00005 1.91196 A6 1.91429 -0.00002 0.00000 -0.00017 -0.00017 1.91412 A7 2.06119 -0.00001 0.00000 0.00016 0.00016 2.06135 A8 2.17237 -0.00007 0.00000 -0.00007 -0.00007 2.17230 A9 2.02518 0.00007 0.00000 -0.00003 -0.00003 2.02515 A10 2.08563 0.00001 0.00000 0.00010 0.00010 2.08573 A11 2.08628 0.00011 0.00000 0.00018 0.00018 2.08645 A12 2.11555 -0.00005 0.00000 -0.00021 -0.00021 2.11534 A13 2.08136 -0.00006 0.00000 0.00003 0.00003 2.08139 A14 2.12469 -0.00005 0.00000 -0.00035 -0.00035 2.12435 A15 2.06802 0.00007 0.00000 0.00169 0.00169 2.06971 A16 2.09044 -0.00002 0.00000 -0.00134 -0.00134 2.08910 A17 2.12148 -0.00021 0.00000 -0.00265 -0.00267 2.11882 A18 2.05575 -0.00007 0.00000 0.00020 0.00019 2.05594 A19 2.10592 0.00028 0.00000 0.00252 0.00251 2.10843 A20 1.97598 0.00054 0.00000 -0.00862 -0.00862 1.96736 A21 1.87491 -0.00036 0.00000 -0.00272 -0.00275 1.87216 A22 1.91890 0.00046 0.00000 0.01161 0.01161 1.93051 A23 1.91240 0.00001 0.00000 0.00119 0.00117 1.91357 A24 1.89669 -0.00094 0.00000 -0.00259 -0.00256 1.89413 A25 2.05809 0.00103 0.00000 0.01132 0.01141 2.06950 A26 1.94753 -0.00118 0.00000 -0.01580 -0.01590 1.93163 A27 1.84282 0.00155 0.00000 0.02230 0.02238 1.86521 A28 1.93859 0.00023 0.00000 0.00386 0.00394 1.94253 A29 1.86276 -0.00196 0.00000 -0.03202 -0.03206 1.83070 A30 1.78861 0.00026 0.00000 0.01046 0.01052 1.79913 A31 2.15539 -0.00012 0.00000 -0.00208 -0.00209 2.15330 A32 2.08945 0.00029 0.00000 0.00262 0.00262 2.09207 A33 2.03523 -0.00015 0.00000 -0.00028 -0.00028 2.03494 A34 2.12729 0.00006 0.00000 0.00027 0.00027 2.12756 A35 2.09153 -0.00010 0.00000 -0.00147 -0.00148 2.09005 A36 2.06436 0.00004 0.00000 0.00121 0.00121 2.06557 A37 2.08871 0.00003 0.00000 -0.00001 -0.00001 2.08869 A38 2.10792 -0.00001 0.00000 0.00011 0.00011 2.10803 A39 2.08655 -0.00002 0.00000 -0.00010 -0.00010 2.08645 A40 2.09862 -0.00002 0.00000 -0.00025 -0.00026 2.09837 A41 2.09219 -0.00004 0.00000 0.00006 0.00006 2.09224 A42 2.09237 0.00006 0.00000 0.00019 0.00019 2.09256 A43 2.08238 -0.00001 0.00000 0.00038 0.00038 2.08276 A44 2.08971 -0.00000 0.00000 -0.00020 -0.00020 2.08951 A45 2.11107 0.00001 0.00000 -0.00017 -0.00017 2.11090 A46 2.13414 0.00009 0.00000 -0.00010 -0.00010 2.13404 A47 2.07239 -0.00005 0.00000 -0.00006 -0.00006 2.07233 A48 2.07666 -0.00004 0.00000 0.00015 0.00015 2.07681 A49 2.07739 0.00007 0.00000 0.00037 0.00037 2.07776 A50 2.07846 -0.00001 0.00000 0.00014 0.00014 2.07860 A51 2.12733 -0.00006 0.00000 -0.00051 -0.00051 2.12682 A52 2.11950 0.00010 0.00000 -0.00001 -0.00001 2.11950 A53 2.08709 -0.00007 0.00000 -0.00022 -0.00022 2.08687 A54 2.07659 -0.00003 0.00000 0.00023 0.00023 2.07682 A55 2.09449 -0.00010 0.00000 -0.00013 -0.00013 2.09436 A56 2.07863 0.00000 0.00000 -0.00020 -0.00020 2.07843 A57 2.11005 0.00010 0.00000 0.00033 0.00033 2.11038 A58 1.88131 -0.00006 0.00000 0.00390 0.00391 1.88522 A59 1.62086 -0.00011 0.00000 -0.00037 -0.00036 1.62050 A60 1.81680 0.00034 0.00000 0.00828 0.00828 1.82509 A61 3.13284 0.00070 0.00000 0.01285 0.01280 3.14563 A62 3.09675 -0.00010 0.00000 0.01253 0.01252 3.10927 D1 -3.13991 -0.00000 0.00000 -0.00024 -0.00024 -3.14015 D2 -1.06675 0.00001 0.00000 -0.00010 -0.00010 -1.06685 D3 1.06992 -0.00001 0.00000 -0.00022 -0.00022 1.06970 D4 -0.00035 0.00001 0.00000 0.00090 0.00090 0.00054 D5 3.13666 -0.00002 0.00000 -0.00029 -0.00029 3.13637 D6 -3.14149 -0.00003 0.00000 -0.00020 -0.00020 3.14150 D7 -0.00039 0.00001 0.00000 0.00044 0.00044 0.00006 D8 0.00484 -0.00000 0.00000 0.00103 0.00102 0.00586 D9 -3.13725 0.00003 0.00000 0.00166 0.00166 -3.13558 D10 -3.13697 -0.00002 0.00000 -0.00056 -0.00056 -3.13753 D11 -0.00162 0.00001 0.00000 -0.00104 -0.00104 -0.00266 D12 0.00028 -0.00004 0.00000 -0.00168 -0.00168 -0.00140 D13 3.13564 -0.00001 0.00000 -0.00216 -0.00216 3.13347 D14 -0.00383 0.00007 0.00000 0.00112 0.00112 -0.00271 D15 -3.13758 0.00005 0.00000 0.00097 0.00098 -3.13660 D16 3.13824 0.00003 0.00000 0.00049 0.00049 3.13873 D17 0.00449 0.00002 0.00000 0.00035 0.00035 0.00484 D18 -3.13527 0.00000 0.00000 -0.01188 -0.01187 3.13605 D19 -0.00230 -0.00008 0.00000 -0.00252 -0.00252 -0.00482 D20 -0.00162 0.00002 0.00000 -0.01172 -0.01171 -0.01333 D21 3.13135 -0.00007 0.00000 -0.00236 -0.00237 3.12898 D22 -1.10740 0.00014 0.00000 -0.08403 -0.08401 -1.19141 D23 3.06204 0.00004 0.00000 -0.07825 -0.07826 2.98378 D24 1.01756 -0.00037 0.00000 -0.08486 -0.08488 0.93268 D25 2.04306 0.00022 0.00000 -0.09364 -0.09362 1.94944 D26 -0.07068 0.00012 0.00000 -0.08787 -0.08788 -0.15856 D27 -2.11517 -0.00028 0.00000 -0.09448 -0.09449 -2.20966 D28 0.00756 0.00003 0.00000 0.00184 0.00184 0.00940 D29 -3.13418 0.00004 0.00000 0.00257 0.00257 -3.13161 D30 3.14061 -0.00005 0.00000 0.01109 0.01110 -3.13147 D31 -0.00113 -0.00004 0.00000 0.01182 0.01183 0.01070 D32 -3.06693 0.00023 0.00000 -0.00677 -0.00681 -3.07374 D33 0.94148 0.00011 0.00000 -0.00720 -0.00724 0.93423 D34 -0.98863 -0.00048 0.00000 -0.02408 -0.02398 -1.01261 D35 -0.97449 0.00014 0.00000 -0.01505 -0.01510 -0.98959 D36 3.03391 0.00002 0.00000 -0.01548 -0.01553 3.01839 D37 1.10381 -0.00057 0.00000 -0.03236 -0.03226 1.07155 D38 1.07889 -0.00003 0.00000 -0.01395 -0.01400 1.06489 D39 -1.19589 -0.00016 0.00000 -0.01438 -0.01443 -1.21032 D40 -3.12599 -0.00075 0.00000 -0.03126 -0.03117 3.12602 D41 0.93333 -0.00018 0.00000 0.01118 0.01119 0.94452 D42 3.10489 0.00017 0.00000 0.00630 0.00630 3.11119 D43 0.53112 0.00042 0.00000 -0.00364 -0.00369 0.52743 D44 -2.69819 0.00057 0.00000 -0.00011 -0.00016 -2.69835 D45 2.80999 -0.00010 0.00000 -0.01226 -0.01229 2.79770 D46 -0.41932 0.00005 0.00000 -0.00873 -0.00876 -0.42808 D47 -1.53667 -0.00073 0.00000 -0.01511 -0.01504 -1.55171 D48 1.51720 -0.00058 0.00000 -0.01158 -0.01151 1.50570 D49 -0.26138 -0.00015 0.00000 0.34225 0.34249 0.08111 D50 1.95415 0.00078 0.00000 0.34539 0.34538 2.29953 D51 -2.29852 0.00032 0.00000 0.34357 0.34333 -1.95519 D52 3.05174 0.00014 0.00000 0.00349 0.00349 3.05523 D53 -0.08958 0.00008 0.00000 0.00127 0.00127 -0.08831 D54 -0.00465 -0.00003 0.00000 -0.00008 -0.00008 -0.00473 D55 3.13722 -0.00009 0.00000 -0.00230 -0.00229 3.13492 D56 -3.05521 -0.00013 0.00000 -0.00367 -0.00367 -3.05888 D57 0.08769 -0.00010 0.00000 -0.00238 -0.00239 0.08531 D58 0.00457 0.00001 0.00000 -0.00047 -0.00047 0.00410 D59 -3.13571 0.00004 0.00000 0.00081 0.00081 -3.13490 D60 0.00232 0.00002 0.00000 0.00020 0.00020 0.00251 D61 3.13961 0.00001 0.00000 -0.00034 -0.00034 3.13927 D62 -3.13955 0.00008 0.00000 0.00238 0.00238 -3.13717 D63 -0.00226 0.00007 0.00000 0.00185 0.00185 -0.00041 D64 0.00035 0.00000 0.00000 0.00022 0.00022 0.00057 D65 3.13759 -0.00002 0.00000 -0.00105 -0.00105 3.13654 D66 -3.13699 0.00002 0.00000 0.00075 0.00075 -3.13625 D67 0.00024 -0.00000 0.00000 -0.00052 -0.00052 -0.00028 D68 -0.00044 -0.00002 0.00000 -0.00075 -0.00075 -0.00119 D69 3.13469 -0.00001 0.00000 -0.00061 -0.00061 3.13408 D70 -3.13768 -0.00000 0.00000 0.00052 0.00052 -3.13716 D71 -0.00255 0.00001 0.00000 0.00065 0.00065 -0.00189 D72 3.14017 0.00002 0.00000 -0.00024 -0.00024 3.13993 D73 -0.00023 0.00001 0.00000 -0.00028 -0.00028 -0.00051 D74 -0.00576 -0.00000 0.00000 -0.00150 -0.00150 -0.00727 D75 3.13702 -0.00001 0.00000 -0.00154 -0.00154 3.13548 D76 -0.00214 0.00002 0.00000 0.00088 0.00088 -0.00125 D77 3.13814 -0.00001 0.00000 -0.00040 -0.00040 3.13774 D78 -3.13719 0.00000 0.00000 0.00075 0.00075 -3.13644 D79 0.00309 -0.00003 0.00000 -0.00054 -0.00054 0.00255 D80 -2.12119 0.00016 0.00000 -0.00794 -0.00792 -2.12911 D81 -0.00664 0.00003 0.00000 0.00023 0.00023 -0.00641 D82 3.14131 -0.00000 0.00000 0.00072 0.00072 -3.14116 D83 3.13510 0.00002 0.00000 -0.00050 -0.00050 3.13461 D84 -0.00014 -0.00001 0.00000 -0.00001 -0.00001 -0.00014 Item Value Threshold Converged? Maximum Force 0.002758 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.269163 0.001800 NO RMS Displacement 0.063839 0.001200 NO Predicted change in Energy=-4.712816D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990158 -0.995274 -0.691487 2 8 0 -6.262660 -0.372477 0.370523 3 6 0 -4.933957 -0.106448 0.173025 4 6 0 -4.231256 -0.402839 -1.005050 5 6 0 -2.870764 -0.084995 -1.095935 6 6 0 -2.185493 0.527667 -0.039033 7 6 0 -0.706888 0.863053 -0.142814 8 6 0 0.173607 -0.373043 -0.178940 9 6 0 1.623054 -0.197839 -0.190792 10 6 0 2.284099 0.903177 0.424503 11 6 0 3.664624 0.988142 0.482349 12 6 0 4.450137 -0.034901 -0.081972 13 6 0 3.835735 -1.139871 -0.703385 14 6 0 2.455327 -1.209005 -0.751539 15 1 0 1.985557 -2.065078 -1.237146 16 1 0 4.450300 -1.921705 -1.142661 17 7 0 5.877021 0.051511 -0.030145 18 8 0 6.557073 -0.863352 -0.532786 19 8 0 6.404691 1.038481 0.517231 20 1 0 4.150392 1.838253 0.954752 21 1 0 1.697940 1.708072 0.863880 22 1 0 -0.152159 -1.058376 -0.973917 23 1 0 -0.448269 1.476386 0.735146 24 6 0 -2.909781 0.823694 1.126681 25 6 0 -4.264022 0.510961 1.240704 26 1 0 -4.818177 0.745008 2.149538 27 1 0 -2.406808 1.309495 1.964326 28 1 0 -2.341336 -0.317830 -2.019949 29 1 0 -4.724112 -0.875690 -1.851033 30 1 0 -8.013536 -1.110192 -0.322843 31 1 0 -6.992281 -0.365339 -1.592905 32 1 0 -6.572412 -1.983759 -0.931644 33 8 0 -0.442726 1.655517 -1.339104 34 1 0 -1.026794 2.426271 -1.322333 35 1 0 -0.073241 -1.044441 0.908256 36 8 0 -0.320723 -1.782997 2.022315 37 1 0 -1.043483 -1.319098 2.466013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430032 0.000000 3 C 2.401115 1.369390 0.000000 4 C 2.839162 2.453513 1.403388 0.000000 5 C 4.238112 3.706495 2.422290 1.400080 0.000000 6 C 5.082307 4.195389 2.828626 2.446257 1.400711 7 C 6.575249 5.714600 4.348310 3.842799 2.547468 8 C 7.208980 6.459679 5.126614 4.481759 3.192498 9 C 8.664526 7.907595 6.567733 5.914219 4.585457 10 C 9.532124 8.641603 7.292662 6.796995 5.464506 11 C 10.901202 10.020717 8.673489 8.154269 6.808370 12 C 11.496702 10.727662 9.387831 8.738079 7.390954 13 C 10.826864 10.184290 8.873757 8.106205 6.800293 14 C 9.448093 8.829615 7.528079 6.739775 5.454287 15 H 9.055699 8.572198 7.328335 6.439384 5.246382 16 H 11.486770 10.929654 9.648340 8.814494 7.548090 17 N 12.926617 12.153690 10.814041 10.165340 8.813528 18 O 13.548803 12.860890 11.537541 10.808476 9.476660 19 O 13.602174 12.746534 11.401504 10.840577 9.481486 20 H 11.612529 10.661159 9.323002 8.894680 7.563123 21 H 9.230942 8.242769 6.910270 6.565379 5.284791 22 H 6.844120 6.294141 5.008717 4.131553 2.890185 23 H 7.137275 6.112152 4.789859 4.568453 3.414564 24 C 4.823261 3.639286 2.423203 2.791944 2.401511 25 C 3.665231 2.352070 1.403547 2.424771 2.784998 26 H 3.977123 2.549550 2.155223 3.407852 3.874845 27 H 5.776884 4.498537 3.405897 3.883026 3.394857 28 H 4.882139 4.592834 3.402279 2.146868 1.090095 29 H 2.548296 2.748757 2.175450 1.087283 2.151807 30 H 1.093804 2.022509 3.276765 3.907863 5.300642 31 H 1.099716 2.094623 2.724377 2.823161 4.160827 32 H 1.099677 2.094711 2.725642 2.825900 4.163472 33 O 7.093304 6.395875 5.055909 4.324509 2.997312 34 H 6.904103 6.173576 4.890468 4.286386 3.123769 35 H 7.099672 6.248969 5.004694 4.621849 3.572597 36 O 7.243382 6.326500 5.245247 5.134397 4.371429 37 H 6.740742 5.703243 4.675907 4.801011 4.189205 6 7 8 9 10 6 C 0.000000 7 C 1.519713 0.000000 8 C 2.529072 1.518061 0.000000 9 C 3.880003 2.560551 1.460045 0.000000 10 C 4.509227 3.044579 2.539106 1.424011 0.000000 11 C 5.891329 4.417759 3.804909 2.455134 1.384347 12 C 6.659573 5.234971 4.290973 2.833864 2.414172 13 C 6.283091 4.996135 3.778127 2.458888 2.802455 14 C 5.006087 3.829304 2.496587 1.424630 2.423573 15 H 5.055241 4.125624 2.695542 2.170909 3.414784 16 H 7.158992 5.945684 4.649432 3.445444 3.889523 17 N 8.076568 6.634693 5.721129 4.264296 3.720367 18 O 8.866296 7.476475 6.412040 4.990432 4.721794 19 O 8.623319 7.144298 6.426777 4.989373 4.123856 20 H 6.545891 5.074331 4.689340 3.441712 2.153737 21 H 4.158084 2.740563 2.782463 2.179550 1.088342 22 H 2.742989 2.165721 1.098997 2.122543 3.426167 23 H 2.125411 1.101760 2.154686 2.819711 2.809075 24 C 1.403963 2.542814 3.555855 4.829685 5.241732 25 C 2.440960 3.832922 4.742299 6.099938 6.610439 26 H 3.430467 4.708663 5.620476 6.917771 7.310478 27 H 2.161870 2.743916 3.752741 4.812108 4.953863 28 H 2.159440 2.754912 3.117258 4.367676 5.372230 29 H 3.420138 4.698865 5.199635 6.595635 7.580070 30 H 6.060462 7.570549 8.221521 9.680583 10.519195 31 H 5.130028 6.566420 7.304061 8.730290 9.577593 32 H 5.133135 6.567417 6.976371 8.420453 9.413359 33 O 2.449381 1.459072 2.416796 3.003498 3.333452 34 H 2.567905 1.984252 3.253378 3.897182 4.041443 35 H 2.798301 2.268213 1.301424 2.191359 3.095849 36 O 3.614649 3.440710 2.660424 3.344972 4.068616 37 H 3.315114 3.417756 3.061389 3.927627 4.492112 11 12 13 14 15 11 C 0.000000 12 C 1.407873 0.000000 13 C 2.442066 1.408759 0.000000 14 C 2.795055 2.409586 1.382976 0.000000 15 H 3.885626 3.395614 2.136368 1.090578 0.000000 16 H 3.424202 2.164507 1.087161 2.154260 2.470716 17 N 2.456548 1.430438 2.457538 3.717163 4.591328 18 O 3.581172 2.308408 2.740666 4.122093 4.779020 19 O 2.740751 2.309000 3.582550 4.717886 5.677911 20 H 1.087117 2.161793 3.423105 3.882068 4.972617 21 H 2.128782 3.392223 3.890663 3.419436 4.328244 22 H 4.569112 4.798353 3.997890 2.621283 2.377513 23 H 4.149479 5.190958 5.221768 4.225213 4.728151 24 C 6.607951 7.507757 7.259938 6.036883 6.156055 25 C 7.979113 8.830855 8.491807 7.216437 7.199511 26 H 8.648500 9.565016 9.304952 8.070829 8.102901 27 H 6.257940 7.280964 7.217023 6.112211 6.397659 28 H 6.636160 7.068232 6.369089 5.040935 4.731560 29 H 8.904462 9.381010 8.640479 7.270786 6.841868 30 H 11.892467 12.512290 11.855416 10.478102 10.086110 31 H 10.941125 11.546472 10.892064 9.522445 9.144247 32 H 10.753069 11.225710 10.444796 9.062713 8.563807 33 O 4.542401 5.327101 5.150103 4.116968 4.444073 34 H 5.228240 6.131283 6.061737 5.066182 5.408672 35 H 4.276029 4.739268 4.229253 3.029134 3.143739 36 O 5.092514 5.499542 5.011905 3.966130 4.002822 37 H 5.605761 6.190416 5.820994 4.754622 4.841999 16 17 18 19 20 16 H 0.000000 17 N 2.677090 0.000000 18 O 2.435273 1.245831 0.000000 19 O 3.916324 1.245860 2.177780 0.000000 20 H 4.315828 2.672773 3.911976 2.431650 0.000000 21 H 4.977647 4.583469 5.672219 4.766763 2.457585 22 H 4.685769 6.202706 6.726546 7.043623 5.533730 23 H 6.250533 6.528800 7.493787 6.870394 4.618101 24 C 8.176669 8.896202 9.758139 9.336860 7.134769 25 C 9.356158 10.230685 11.051249 10.706220 8.523253 26 H 10.190908 10.937057 11.797373 11.344749 9.113612 27 H 8.192311 8.612913 9.555522 8.933648 6.655502 28 H 7.033375 8.463872 9.038304 9.207055 7.459227 29 H 9.260981 10.796266 11.357952 11.537894 9.695089 30 H 12.517102 13.942123 14.574212 14.601637 12.581205 31 H 11.556714 12.970540 13.599885 13.634598 11.640685 32 H 11.024906 12.646874 13.183239 13.402925 11.538839 33 O 6.064389 6.650219 7.482783 7.121365 5.137305 34 H 6.995408 7.414304 8.304219 7.780548 5.686312 35 H 5.043637 6.122689 6.787522 6.815795 5.113820 36 O 5.727039 6.781596 7.394483 7.446961 5.851838 37 H 6.600554 7.483499 8.183456 8.051784 6.263315 21 22 23 24 25 21 H 0.000000 22 H 3.801789 0.000000 23 H 2.162513 3.071416 0.000000 24 C 4.699179 3.944512 2.576500 0.000000 25 C 6.092624 4.926945 3.968326 1.394551 0.000000 26 H 6.711199 5.897448 4.650970 2.166657 1.089883 27 H 4.268349 4.395854 2.318321 1.091162 2.147215 28 H 5.360643 2.536747 3.793872 3.395215 3.874980 29 H 7.435680 4.658913 5.522991 3.878980 3.419550 30 H 10.181536 7.888462 8.064924 5.647065 4.373976 31 H 9.265785 6.902950 7.185810 5.047450 4.029967 32 H 9.233214 6.486739 7.228826 5.053054 4.033781 33 O 3.072190 2.753726 2.081978 3.585859 4.750550 34 H 3.566442 3.609590 2.338844 3.480166 4.551616 35 H 3.273435 1.883879 2.554444 3.403468 4.482460 36 O 4.195776 3.087215 3.506658 3.781562 4.628473 37 H 4.387025 3.563082 3.341394 3.141407 3.901586 26 27 28 29 30 26 H 0.000000 27 H 2.483475 0.000000 28 H 4.964775 4.304291 0.000000 29 H 4.317417 4.970101 2.453031 0.000000 30 H 4.445757 6.520845 5.973429 3.634648 0.000000 31 H 4.468275 6.040325 4.670751 2.339162 1.791877 32 H 4.474058 6.048506 4.675653 2.342927 1.791813 33 O 5.669588 3.858756 2.821767 4.999935 8.123982 34 H 5.408800 3.735472 3.121663 4.985241 7.894308 35 H 5.220855 3.478769 3.774467 5.410431 8.035435 36 O 5.160822 3.730767 4.750735 5.934296 8.070427 37 H 4.313816 3.003306 4.776067 5.690390 7.510193 31 32 33 34 35 31 H 0.000000 32 H 1.798009 0.000000 33 O 6.858932 7.140267 0.000000 34 H 6.591914 7.096117 0.967201 0.000000 35 H 7.388512 6.819588 3.532268 4.234457 0.000000 36 O 7.719407 6.917354 4.810135 5.422466 1.359353 37 H 7.264480 6.523413 4.867048 5.327253 1.855644 36 37 36 O 0.000000 37 H 0.966671 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.998771 -0.963702 -0.474013 2 8 0 -6.260289 -0.119538 0.413130 3 6 0 -4.926061 0.065404 0.166428 4 6 0 -4.227727 -0.517735 -0.902111 5 6 0 -2.860820 -0.257632 -1.057465 6 6 0 -2.164756 0.576302 -0.173134 7 6 0 -0.679378 0.848031 -0.344433 8 6 0 0.175474 -0.377932 -0.078438 9 6 0 1.628245 -0.239165 -0.122389 10 6 0 2.310881 0.963794 0.216291 11 6 0 3.692771 1.032971 0.261131 12 6 0 4.457910 -0.110541 -0.037282 13 6 0 3.821836 -1.319717 -0.380654 14 6 0 2.440375 -1.371209 -0.419866 15 1 0 1.953819 -2.309136 -0.689900 16 1 0 4.420841 -2.195810 -0.616392 17 7 0 5.886188 -0.042309 0.001670 18 8 0 6.548023 -1.063982 -0.263385 19 8 0 6.433233 1.036319 0.300783 20 1 0 4.195218 1.961637 0.519874 21 1 0 1.740752 1.861740 0.446801 22 1 0 -0.163085 -1.226877 -0.688736 23 1 0 -0.409571 1.648232 0.363208 24 6 0 -2.884659 1.156557 0.883349 25 6 0 -4.245249 0.906824 1.059989 26 1 0 -4.795920 1.362165 1.882954 27 1 0 -2.373119 1.818510 1.583906 28 1 0 -2.334821 -0.714939 -1.895620 29 1 0 -4.728873 -1.169307 -1.613793 30 1 0 -8.024896 -0.967037 -0.095248 31 1 0 -6.986438 -0.567570 -1.499831 32 1 0 -6.601130 -1.988953 -0.468306 33 8 0 -0.396987 1.326235 -1.693680 34 1 0 -0.965049 2.089983 -1.865354 35 1 0 -0.086932 -0.765020 1.136062 36 8 0 -0.351403 -1.210872 2.392688 37 1 0 -1.065148 -0.640252 2.707984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0563459 0.0960370 0.0954872 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.8561002520 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.38D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999328 -0.036658 -0.000729 0.000073 Ang= -4.20 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25509168. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 821 756. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 108. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2265 1829. Error on total polarization charges = 0.02714 SCF Done: E(RB3LYP) = -1012.24843935 A.U. after 17 cycles NFock= 17 Conv=0.19D-08 -V/T= 2.0062 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 0.000001069 -0.000013545 0.000008433 2 8 -0.000018387 0.000019318 -0.000001209 3 6 0.000019835 -0.000000485 -0.000027671 4 6 -0.000021514 -0.000017010 0.000078832 5 6 0.000038019 -0.000056794 -0.000023513 6 6 -0.000100172 -0.000232314 -0.000319487 7 6 0.000457703 0.000681589 0.000442365 8 6 -0.000126838 -0.000468269 -0.000268559 9 6 0.000055640 0.000359067 -0.000377594 10 6 -0.000124131 -0.000044118 -0.000014252 11 6 0.000057388 -0.000027022 -0.000013180 12 6 -0.000081725 0.000007490 -0.000000684 13 6 0.000040250 0.000013866 0.000036652 14 6 -0.000144510 -0.000003264 0.000033638 15 1 -0.000003054 0.000001074 -0.000001590 16 1 -0.000009485 0.000004187 0.000003403 17 7 0.000111697 0.000001664 0.000001081 18 8 -0.000011106 0.000040921 -0.000005561 19 8 -0.000059297 -0.000033062 -0.000007378 20 1 0.000003410 0.000001103 -0.000007611 21 1 -0.000059872 0.000026461 -0.000059215 22 1 0.000113864 -0.000188168 0.000149555 23 1 0.000131466 0.000000352 -0.000208036 24 6 -0.000001818 0.000018869 -0.000050459 25 6 -0.000007442 0.000000675 0.000020903 26 1 -0.000008911 0.000005983 -0.000003708 27 1 0.000011132 0.000052606 0.000030692 28 1 0.000026036 0.000074356 0.000029346 29 1 0.000003363 -0.000006318 0.000027672 30 1 0.000001890 -0.000002044 0.000000177 31 1 -0.000001377 0.000007765 -0.000009997 32 1 -0.000002620 -0.000005289 -0.000008515 33 8 0.000187952 -0.000275202 0.000404167 34 1 -0.000144238 -0.000081724 0.000136060 35 1 -0.000426856 0.000161186 -0.000031786 36 8 0.000362641 0.000244699 0.000280505 37 1 -0.000270004 -0.000268603 -0.000243476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000681589 RMS 0.000160621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740625 RMS 0.000118081 Search for a saddle point. Step number 37 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06083 -0.00012 0.00146 0.00325 0.00427 Eigenvalues --- 0.00441 0.00441 0.00750 0.01352 0.01442 Eigenvalues --- 0.01586 0.01704 0.01756 0.01798 0.01839 Eigenvalues --- 0.01996 0.02058 0.02099 0.02145 0.02278 Eigenvalues --- 0.02317 0.02391 0.02430 0.02668 0.02725 Eigenvalues --- 0.02790 0.02807 0.02859 0.03221 0.04140 Eigenvalues --- 0.04786 0.05348 0.05752 0.06247 0.06889 Eigenvalues --- 0.07577 0.07829 0.08309 0.08406 0.09145 Eigenvalues --- 0.10785 0.10796 0.11076 0.11345 0.11374 Eigenvalues --- 0.11700 0.11746 0.12247 0.12452 0.12555 Eigenvalues --- 0.12789 0.14865 0.15498 0.16738 0.17316 Eigenvalues --- 0.17744 0.18080 0.18107 0.18412 0.18840 Eigenvalues --- 0.19417 0.19773 0.20940 0.21609 0.21859 Eigenvalues --- 0.22120 0.24004 0.25558 0.27965 0.29287 Eigenvalues --- 0.32091 0.32681 0.32991 0.33155 0.33880 Eigenvalues --- 0.34025 0.34270 0.34550 0.35487 0.35675 Eigenvalues --- 0.35739 0.35851 0.36105 0.36479 0.36513 Eigenvalues --- 0.36713 0.36787 0.37426 0.39422 0.40383 Eigenvalues --- 0.41131 0.41957 0.44199 0.44869 0.45206 Eigenvalues --- 0.45917 0.46419 0.49075 0.49874 0.50406 Eigenvalues --- 0.51794 0.52327 0.52353 0.52577 0.68029 Eigenvectors required to have negative eigenvalues: R38 R19 D46 D35 D43 1 0.82537 -0.52223 -0.05378 -0.05352 0.05308 D39 D33 D32 D38 R16 1 0.05151 0.05054 -0.04918 -0.04822 -0.04746 RFO step: Lambda0=1.009898879D-07 Lambda=-5.77392447D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04084359 RMS(Int)= 0.04772588 Iteration 2 RMS(Cart)= 0.02532006 RMS(Int)= 0.02236260 Iteration 3 RMS(Cart)= 0.02189817 RMS(Int)= 0.00197581 Iteration 4 RMS(Cart)= 0.00199780 RMS(Int)= 0.00001905 Iteration 5 RMS(Cart)= 0.00000857 RMS(Int)= 0.00001840 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70237 0.00001 0.00000 0.00013 0.00013 2.70250 R2 2.06699 -0.00000 0.00000 -0.00002 -0.00002 2.06697 R3 2.07816 0.00002 0.00000 0.00005 0.00005 2.07821 R4 2.07809 0.00000 0.00000 -0.00001 -0.00001 2.07808 R5 2.58777 0.00001 0.00000 -0.00023 -0.00023 2.58755 R6 2.65202 -0.00003 0.00000 -0.00011 -0.00011 2.65190 R7 2.65232 0.00000 0.00000 -0.00005 -0.00005 2.65227 R8 2.64577 0.00002 0.00000 0.00000 0.00000 2.64577 R9 2.05467 -0.00002 0.00000 -0.00009 -0.00009 2.05458 R10 2.64696 -0.00008 0.00000 -0.00001 -0.00001 2.64695 R11 2.05998 -0.00003 0.00000 -0.00014 -0.00014 2.05985 R12 2.87184 0.00007 0.00000 0.00134 0.00134 2.87318 R13 2.65311 0.00002 0.00000 0.00018 0.00018 2.65329 R14 2.86872 -0.00016 0.00000 -0.00204 -0.00204 2.86668 R15 2.08202 0.00005 0.00000 -0.00135 -0.00135 2.08068 R16 2.75725 -0.00039 0.00000 0.00320 0.00319 2.76044 R17 2.75909 -0.00018 0.00000 -0.00034 -0.00034 2.75875 R18 2.07680 -0.00002 0.00000 -0.00146 -0.00146 2.07534 R19 2.45933 -0.00000 0.00000 0.00191 0.00191 2.46124 R20 2.69099 -0.00015 0.00000 -0.00066 -0.00066 2.69033 R21 2.69216 -0.00011 0.00000 -0.00034 -0.00034 2.69182 R22 2.61604 0.00002 0.00000 0.00014 0.00014 2.61617 R23 2.05667 0.00003 0.00000 -0.00023 -0.00023 2.05644 R24 2.66049 -0.00002 0.00000 -0.00017 -0.00017 2.66032 R25 2.05435 -0.00000 0.00000 -0.00004 -0.00004 2.05432 R26 2.66217 -0.00000 0.00000 -0.00037 -0.00037 2.66180 R27 2.70314 0.00004 0.00000 0.00071 0.00071 2.70384 R28 2.61345 0.00003 0.00000 0.00031 0.00031 2.61376 R29 2.05444 -0.00001 0.00000 -0.00005 -0.00005 2.05438 R30 2.06089 0.00000 0.00000 -0.00001 -0.00001 2.06089 R31 2.35428 -0.00003 0.00000 -0.00021 -0.00021 2.35407 R32 2.35433 -0.00006 0.00000 -0.00030 -0.00030 2.35403 R33 3.93437 -0.00026 0.00000 -0.00195 -0.00195 3.93241 R34 2.63532 0.00001 0.00000 0.00029 0.00029 2.63561 R35 2.06200 0.00005 0.00000 0.00009 0.00009 2.06209 R36 2.05958 0.00000 0.00000 -0.00004 -0.00004 2.05954 R37 1.82774 0.00002 0.00000 0.00003 0.00003 1.82777 R38 2.56880 0.00003 0.00000 0.00808 0.00808 2.57688 R39 1.82674 -0.00004 0.00000 -0.00027 -0.00027 1.82647 A1 1.84568 -0.00000 0.00000 -0.00012 -0.00012 1.84556 A2 1.93933 -0.00001 0.00000 -0.00006 -0.00006 1.93928 A3 1.93950 0.00002 0.00000 0.00011 0.00011 1.93961 A4 1.91201 -0.00000 0.00000 -0.00006 -0.00006 1.91195 A5 1.91196 -0.00000 0.00000 0.00003 0.00003 1.91199 A6 1.91412 -0.00001 0.00000 0.00009 0.00009 1.91421 A7 2.06135 -0.00002 0.00000 0.00018 0.00018 2.06152 A8 2.17230 -0.00002 0.00000 -0.00005 -0.00005 2.17224 A9 2.02515 0.00002 0.00000 0.00004 0.00004 2.02519 A10 2.08573 -0.00000 0.00000 0.00002 0.00002 2.08574 A11 2.08645 0.00003 0.00000 0.00028 0.00028 2.08673 A12 2.11534 -0.00003 0.00000 -0.00034 -0.00034 2.11500 A13 2.08139 -0.00000 0.00000 0.00006 0.00006 2.08145 A14 2.12435 -0.00003 0.00000 -0.00017 -0.00017 2.12418 A15 2.06971 0.00008 0.00000 0.00035 0.00035 2.07006 A16 2.08910 -0.00005 0.00000 -0.00019 -0.00019 2.08891 A17 2.11882 -0.00000 0.00000 0.00103 0.00103 2.11984 A18 2.05594 0.00003 0.00000 -0.00004 -0.00004 2.05590 A19 2.10843 -0.00003 0.00000 -0.00099 -0.00100 2.10743 A20 1.96736 -0.00004 0.00000 -0.00174 -0.00173 1.96562 A21 1.87216 0.00015 0.00000 0.00409 0.00408 1.87624 A22 1.93051 -0.00006 0.00000 -0.00416 -0.00416 1.92635 A23 1.91357 -0.00001 0.00000 -0.00066 -0.00064 1.91293 A24 1.89413 -0.00005 0.00000 0.00499 0.00499 1.89912 A25 2.06950 -0.00074 0.00000 -0.00666 -0.00662 2.06288 A26 1.93163 0.00058 0.00000 0.01460 0.01462 1.94625 A27 1.86521 -0.00019 0.00000 -0.02381 -0.02374 1.84147 A28 1.94253 -0.00003 0.00000 -0.00236 -0.00239 1.94014 A29 1.83070 0.00062 0.00000 0.02365 0.02358 1.85427 A30 1.79913 -0.00019 0.00000 -0.00658 -0.00652 1.79261 A31 2.15330 -0.00013 0.00000 0.00186 0.00186 2.15516 A32 2.09207 0.00001 0.00000 -0.00247 -0.00247 2.08960 A33 2.03494 0.00012 0.00000 0.00062 0.00062 2.03557 A34 2.12756 -0.00004 0.00000 -0.00049 -0.00049 2.12707 A35 2.09005 -0.00003 0.00000 0.00045 0.00045 2.09051 A36 2.06557 0.00008 0.00000 0.00003 0.00003 2.06560 A37 2.08869 -0.00001 0.00000 0.00007 0.00007 2.08876 A38 2.10803 0.00001 0.00000 0.00003 0.00003 2.10806 A39 2.08645 0.00000 0.00000 -0.00010 -0.00010 2.08635 A40 2.09837 0.00001 0.00000 0.00033 0.00033 2.09870 A41 2.09224 -0.00005 0.00000 -0.00041 -0.00041 2.09184 A42 2.09256 0.00004 0.00000 0.00007 0.00007 2.09264 A43 2.08276 -0.00002 0.00000 -0.00037 -0.00037 2.08238 A44 2.08951 0.00001 0.00000 0.00026 0.00026 2.08977 A45 2.11090 0.00000 0.00000 0.00011 0.00011 2.11102 A46 2.13404 -0.00006 0.00000 -0.00016 -0.00016 2.13388 A47 2.07233 0.00003 0.00000 0.00003 0.00003 2.07236 A48 2.07681 0.00003 0.00000 0.00012 0.00012 2.07694 A49 2.07776 0.00004 0.00000 0.00008 0.00008 2.07784 A50 2.07860 -0.00007 0.00000 -0.00044 -0.00044 2.07817 A51 2.12682 0.00002 0.00000 0.00035 0.00035 2.12717 A52 2.11950 -0.00000 0.00000 0.00013 0.00013 2.11963 A53 2.08687 0.00001 0.00000 -0.00004 -0.00004 2.08683 A54 2.07682 -0.00001 0.00000 -0.00009 -0.00010 2.07672 A55 2.09436 -0.00002 0.00000 -0.00021 -0.00021 2.09415 A56 2.07843 0.00001 0.00000 0.00021 0.00021 2.07863 A57 2.11038 0.00002 0.00000 -0.00000 -0.00001 2.11038 A58 1.88522 -0.00017 0.00000 -0.00380 -0.00386 1.88135 A59 1.62050 -0.00013 0.00000 0.01000 0.01007 1.63057 A60 1.82509 0.00000 0.00000 0.00225 0.00225 1.82734 A61 3.14563 0.00009 0.00000 0.01066 0.01065 3.15629 A62 3.10927 -0.00018 0.00000 0.01026 0.01024 3.11951 D1 -3.14015 0.00000 0.00000 -0.00034 -0.00034 -3.14049 D2 -1.06685 -0.00001 0.00000 -0.00051 -0.00051 -1.06736 D3 1.06970 -0.00001 0.00000 -0.00036 -0.00036 1.06935 D4 0.00054 -0.00002 0.00000 0.00010 0.00010 0.00064 D5 3.13637 -0.00003 0.00000 0.00019 0.00019 3.13656 D6 3.14150 -0.00004 0.00000 -0.00099 -0.00099 3.14051 D7 0.00006 -0.00001 0.00000 -0.00044 -0.00044 -0.00038 D8 0.00586 -0.00002 0.00000 -0.00108 -0.00108 0.00478 D9 -3.13558 0.00000 0.00000 -0.00053 -0.00053 -3.13611 D10 -3.13753 0.00002 0.00000 0.00033 0.00033 -3.13721 D11 -0.00266 0.00001 0.00000 -0.00093 -0.00093 -0.00359 D12 -0.00140 0.00001 0.00000 0.00041 0.00041 -0.00099 D13 3.13347 -0.00001 0.00000 -0.00084 -0.00084 3.13263 D14 -0.00271 0.00002 0.00000 0.00126 0.00126 -0.00145 D15 -3.13660 0.00004 0.00000 0.00260 0.00260 -3.13400 D16 3.13873 -0.00000 0.00000 0.00072 0.00072 3.13945 D17 0.00484 0.00002 0.00000 0.00205 0.00206 0.00690 D18 3.13605 0.00002 0.00000 0.00486 0.00486 3.14091 D19 -0.00482 -0.00001 0.00000 -0.00073 -0.00073 -0.00555 D20 -0.01333 0.00000 0.00000 0.00351 0.00352 -0.00981 D21 3.12898 -0.00003 0.00000 -0.00208 -0.00208 3.12691 D22 -1.19141 0.00009 0.00000 0.04328 0.04327 -1.14813 D23 2.98378 0.00003 0.00000 0.04240 0.04239 3.02617 D24 0.93268 -0.00005 0.00000 0.04548 0.04549 0.97817 D25 1.94944 0.00012 0.00000 0.04904 0.04903 1.99847 D26 -0.15856 0.00007 0.00000 0.04816 0.04815 -0.11041 D27 -2.20966 -0.00002 0.00000 0.05124 0.05125 -2.15841 D28 0.00940 -0.00000 0.00000 0.00004 0.00004 0.00944 D29 -3.13161 0.00003 0.00000 0.00292 0.00292 -3.12869 D30 -3.13147 -0.00004 0.00000 -0.00552 -0.00552 -3.13699 D31 0.01070 -0.00000 0.00000 -0.00264 -0.00263 0.00807 D32 -3.07374 -0.00027 0.00000 -0.02112 -0.02115 -3.09490 D33 0.93423 -0.00012 0.00000 -0.02635 -0.02638 0.90785 D34 -1.01261 -0.00008 0.00000 -0.01308 -0.01301 -1.02562 D35 -0.98959 -0.00013 0.00000 -0.01752 -0.01756 -1.00715 D36 3.01839 0.00002 0.00000 -0.02275 -0.02278 2.99560 D37 1.07155 0.00007 0.00000 -0.00948 -0.00942 1.06213 D38 1.06489 -0.00013 0.00000 -0.01822 -0.01825 1.04664 D39 -1.21032 0.00002 0.00000 -0.02345 -0.02347 -1.23380 D40 3.12602 0.00006 0.00000 -0.01017 -0.01011 3.11591 D41 0.94452 0.00005 0.00000 -0.03085 -0.03083 0.91369 D42 3.11119 -0.00008 0.00000 -0.03238 -0.03237 3.07882 D43 0.52743 -0.00016 0.00000 -0.01451 -0.01453 0.51289 D44 -2.69835 -0.00016 0.00000 -0.01441 -0.01444 -2.71279 D45 2.79770 -0.00004 0.00000 -0.00159 -0.00160 2.79610 D46 -0.42808 -0.00004 0.00000 -0.00149 -0.00150 -0.42958 D47 -1.55171 0.00005 0.00000 0.00203 0.00207 -1.54964 D48 1.50570 0.00005 0.00000 0.00213 0.00217 1.50786 D49 0.08111 0.00063 0.00000 0.57779 0.57787 0.65898 D50 2.29953 0.00004 0.00000 0.56662 0.56654 2.86607 D51 -1.95519 0.00013 0.00000 0.57107 0.57107 -1.38412 D52 3.05523 -0.00000 0.00000 -0.00004 -0.00004 3.05519 D53 -0.08831 -0.00003 0.00000 -0.00248 -0.00248 -0.09078 D54 -0.00473 -0.00000 0.00000 0.00001 0.00001 -0.00472 D55 3.13492 -0.00003 0.00000 -0.00243 -0.00243 3.13249 D56 -3.05888 0.00001 0.00000 -0.00020 -0.00020 -3.05909 D57 0.08531 0.00001 0.00000 -0.00046 -0.00046 0.08484 D58 0.00410 0.00000 0.00000 -0.00004 -0.00004 0.00406 D59 -3.13490 0.00000 0.00000 -0.00030 -0.00030 -3.13520 D60 0.00251 0.00000 0.00000 0.00006 0.00006 0.00257 D61 3.13927 -0.00001 0.00000 -0.00121 -0.00121 3.13806 D62 -3.13717 0.00003 0.00000 0.00247 0.00247 -3.13470 D63 -0.00041 0.00002 0.00000 0.00120 0.00120 0.00079 D64 0.00057 -0.00000 0.00000 -0.00011 -0.00011 0.00046 D65 3.13654 -0.00001 0.00000 -0.00010 -0.00010 3.13644 D66 -3.13625 0.00001 0.00000 0.00115 0.00115 -3.13510 D67 -0.00028 0.00000 0.00000 0.00115 0.00115 0.00087 D68 -0.00119 0.00000 0.00000 0.00007 0.00007 -0.00111 D69 3.13408 -0.00000 0.00000 0.00070 0.00070 3.13478 D70 -3.13716 0.00001 0.00000 0.00007 0.00007 -3.13709 D71 -0.00189 0.00001 0.00000 0.00069 0.00069 -0.00120 D72 3.13993 0.00003 0.00000 0.00789 0.00789 -3.13537 D73 -0.00051 0.00002 0.00000 0.00780 0.00780 0.00729 D74 -0.00727 0.00002 0.00000 0.00789 0.00789 0.00063 D75 3.13548 0.00001 0.00000 0.00780 0.00780 -3.13990 D76 -0.00125 -0.00000 0.00000 0.00000 0.00000 -0.00125 D77 3.13774 0.00000 0.00000 0.00026 0.00026 3.13800 D78 -3.13644 -0.00000 0.00000 -0.00063 -0.00063 -3.13707 D79 0.00255 0.00000 0.00000 -0.00037 -0.00037 0.00218 D80 -2.12911 0.00017 0.00000 0.02882 0.02882 -2.10030 D81 -0.00641 0.00000 0.00000 0.00011 0.00011 -0.00630 D82 -3.14116 0.00002 0.00000 0.00139 0.00139 -3.13977 D83 3.13461 -0.00003 0.00000 -0.00276 -0.00275 3.13185 D84 -0.00014 -0.00001 0.00000 -0.00147 -0.00147 -0.00162 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.604578 0.001800 NO RMS Displacement 0.075362 0.001200 NO Predicted change in Energy=-5.758488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.974564 -0.994710 -0.698202 2 8 0 -6.262421 -0.340868 0.355617 3 6 0 -4.929523 -0.086301 0.172638 4 6 0 -4.208178 -0.422863 -0.983093 5 6 0 -2.845231 -0.112310 -1.061553 6 6 0 -2.175233 0.530997 -0.013108 7 6 0 -0.694695 0.864802 -0.103984 8 6 0 0.180726 -0.373181 -0.151550 9 6 0 1.629163 -0.193038 -0.179656 10 6 0 2.294189 0.917116 0.413731 11 6 0 3.675187 1.004921 0.455574 12 6 0 4.456296 -0.024254 -0.103457 13 6 0 3.837659 -1.138445 -0.703388 14 6 0 2.456764 -1.210340 -0.735738 15 1 0 1.983115 -2.073632 -1.204500 16 1 0 4.448863 -1.925359 -1.138192 17 7 0 5.883838 0.065658 -0.067933 18 8 0 6.560403 -0.850306 -0.572995 19 8 0 6.414714 1.056928 0.468095 20 1 0 4.164624 1.862503 0.910309 21 1 0 1.711493 1.727914 0.846508 22 1 0 -0.147573 -1.068679 -0.935510 23 1 0 -0.435975 1.466387 0.781151 24 6 0 -2.917821 0.866382 1.130336 25 6 0 -4.275211 0.562304 1.231441 26 1 0 -4.843744 0.828186 2.122440 27 1 0 -2.427561 1.379090 1.959500 28 1 0 -2.301687 -0.374338 -1.969326 29 1 0 -4.688803 -0.921011 -1.821504 30 1 0 -8.004404 -1.094088 -0.343333 31 1 0 -6.959084 -0.393754 -1.619094 32 1 0 -6.556969 -1.991849 -0.899723 33 8 0 -0.428144 1.676011 -1.289192 34 1 0 -1.033163 2.430465 -1.273168 35 1 0 -0.083660 -1.028890 0.942286 36 8 0 -0.337495 -1.741281 2.076988 37 1 0 -1.287375 -1.639027 2.223417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430103 0.000000 3 C 2.401201 1.369271 0.000000 4 C 2.839201 2.453320 1.403327 0.000000 5 C 4.238165 3.706453 2.422432 1.400080 0.000000 6 C 5.082393 4.195380 2.828723 2.446137 1.400706 7 C 6.576293 5.715281 4.349124 3.843888 2.548821 8 C 7.203006 6.463157 5.128552 4.467260 3.170579 9 C 8.656540 7.911098 6.569008 5.896854 4.561191 10 C 9.528970 8.648785 7.297054 6.784353 5.445165 11 C 10.897106 10.028818 8.678240 8.139765 6.787174 12 C 11.487388 10.733215 9.390085 8.718129 7.364645 13 C 10.813179 10.186718 8.873438 8.082437 6.770690 14 C 9.433868 8.830132 7.526344 6.715859 5.424295 15 H 9.036616 8.568856 7.323289 6.411409 5.213458 16 H 11.469716 10.930402 9.646478 8.787828 7.516437 17 N 12.917435 12.160439 10.817105 10.145194 8.787241 18 O 13.536316 12.866493 11.539414 10.784861 9.447183 19 O 13.595670 12.754459 11.405524 10.823196 9.457987 20 H 11.611739 10.671729 9.329818 8.883225 7.544945 21 H 9.232898 8.252523 6.917266 6.558642 5.271703 22 H 6.831515 6.291907 5.006008 4.111917 2.864941 23 H 7.141332 6.115122 4.793026 4.572891 3.419408 24 C 4.823317 3.639230 2.423167 2.791730 2.401559 25 C 3.665286 2.351976 1.403523 2.424708 2.785277 26 H 3.977357 2.549705 2.155312 3.407844 3.875099 27 H 5.776984 4.498538 3.405886 3.882845 3.394920 28 H 4.882254 4.592809 3.402425 2.147026 1.090023 29 H 2.547929 2.748217 2.175153 1.087238 2.151809 30 H 1.093791 2.022468 3.276699 3.907834 5.300641 31 H 1.099741 2.094665 2.724692 2.823619 4.160991 32 H 1.099673 2.094845 2.725739 2.825860 4.163635 33 O 7.094902 6.388426 5.050258 4.334470 3.015331 34 H 6.882053 6.138271 4.858610 4.278592 3.129549 35 H 7.083568 6.244569 4.996321 4.591950 3.532954 36 O 7.232547 6.326850 5.239488 5.107300 4.335058 37 H 6.426128 5.470372 4.458912 4.504648 3.943198 6 7 8 9 10 6 C 0.000000 7 C 1.520420 0.000000 8 C 2.527300 1.516979 0.000000 9 C 3.876260 2.554422 1.459867 0.000000 10 C 4.506331 3.033842 2.539909 1.423660 0.000000 11 C 5.888266 4.407790 3.805131 2.454554 1.384419 12 C 6.655347 5.227154 4.290054 2.833192 2.414201 13 C 6.278406 4.991444 3.776680 2.458768 2.802781 14 C 5.000985 3.825837 2.494487 1.424449 2.423587 15 H 5.049293 4.125069 2.692368 2.170765 3.414675 16 H 7.153890 5.942287 4.647549 3.445350 3.889826 17 N 8.072681 6.626993 5.720583 4.263997 3.720559 18 O 8.861873 7.469807 6.411360 4.990375 4.722074 19 O 8.619475 7.134976 6.425868 4.988336 4.123254 20 H 6.543653 5.063317 4.690125 3.441196 2.153804 21 H 4.156704 2.727295 2.784594 2.179414 1.088221 22 H 2.742480 2.174656 1.098222 2.120107 3.424330 23 H 2.128572 1.101047 2.152733 2.818091 2.809003 24 C 1.404061 2.542801 3.575016 4.849074 5.261287 25 C 2.441269 3.833401 4.758484 6.117465 6.629598 26 H 3.430720 4.708812 5.644432 6.945579 7.340142 27 H 2.161971 2.743225 3.785518 4.848153 4.989765 28 H 2.159261 2.756336 3.076797 4.322889 5.335624 29 H 3.420038 4.700202 5.176985 6.568281 7.558913 30 H 6.060461 7.571419 8.219053 9.676999 10.520414 31 H 5.130261 6.566741 7.289100 8.710353 9.564194 32 H 5.133269 6.569620 6.969676 8.412311 9.409051 33 O 2.447809 1.460762 2.421598 2.992812 3.299540 34 H 2.549521 1.983142 3.254533 3.894421 4.025808 35 H 2.778616 2.248136 1.302433 2.211598 3.117768 36 O 3.592914 3.417002 2.665827 3.370051 4.093807 37 H 3.240269 3.469471 3.065642 4.046213 4.757776 11 12 13 14 15 11 C 0.000000 12 C 1.407781 0.000000 13 C 2.442049 1.408563 0.000000 14 C 2.794845 2.409296 1.383143 0.000000 15 H 3.885413 3.395419 2.136590 1.090575 0.000000 16 H 3.424208 2.164470 1.087133 2.154455 2.471092 17 N 2.456505 1.430812 2.457747 3.717388 4.591730 18 O 3.581101 2.308699 2.741051 4.122615 4.779842 19 O 2.740049 2.308902 3.582353 4.717529 5.677768 20 H 1.087097 2.161630 3.422954 3.881832 4.972379 21 H 2.128766 3.392119 3.890857 3.419395 4.328066 22 H 4.566007 4.793615 3.992595 2.615826 2.371100 23 H 4.149772 5.190266 5.220436 4.223004 4.725097 24 C 6.628895 7.529481 7.281372 6.056499 6.173679 25 C 8.000420 8.852414 8.512037 7.234056 7.214473 26 H 8.682273 9.600626 9.339148 8.100753 8.129888 27 H 6.296454 7.322067 7.258232 6.150292 6.433214 28 H 6.595871 7.019570 6.314904 4.986331 4.672482 29 H 8.879788 9.348193 8.602210 7.233377 6.798803 30 H 11.893567 12.508843 11.847618 10.469171 10.072321 31 H 10.924662 11.521484 10.861065 9.492382 9.108062 32 H 10.747766 11.215948 10.431449 9.049035 8.545912 33 O 4.509090 5.306093 5.144064 4.118255 4.458830 34 H 5.214335 6.126013 6.065202 5.071872 5.421212 35 H 4.301419 4.765928 4.254055 3.049991 3.157805 36 O 5.125644 5.539220 5.052307 4.000151 4.032846 37 H 5.894298 6.404030 5.923069 4.791551 4.757689 16 17 18 19 20 16 H 0.000000 17 N 2.677453 0.000000 18 O 2.435936 1.245719 0.000000 19 O 3.916473 1.245701 2.177759 0.000000 20 H 4.315674 2.672322 3.911429 2.430516 0.000000 21 H 4.977813 4.583423 5.672224 4.765890 2.457649 22 H 4.679979 6.198172 6.721312 7.039312 5.531177 23 H 6.248957 6.528632 7.493336 6.870051 4.619427 24 C 8.198053 8.918868 9.781875 9.357942 7.155536 25 C 9.376199 10.253844 11.075287 10.728553 8.545436 26 H 10.225765 10.975437 11.837959 11.381654 9.148211 27 H 8.234093 8.655343 9.600377 8.972954 6.692638 28 H 6.976129 8.414969 8.984037 9.163252 7.423539 29 H 9.218057 10.762401 11.318499 11.508371 9.674396 30 H 12.506266 13.939302 14.568657 14.601242 12.585639 31 H 11.520344 12.944412 13.567582 13.613203 11.628648 32 H 11.008616 12.637203 13.171003 13.395168 11.536239 33 O 6.064475 6.627657 7.465588 7.091969 5.095695 34 H 7.003145 7.408766 8.301563 7.771067 5.666317 35 H 5.067130 6.150578 6.817003 6.841371 5.138977 36 O 5.768924 6.824273 7.442932 7.484038 5.883661 37 H 6.654835 7.718973 8.368370 8.346946 6.611298 21 22 23 24 25 21 H 0.000000 22 H 3.801664 0.000000 23 H 2.164322 3.075169 0.000000 24 C 4.717345 3.960614 2.577109 0.000000 25 C 6.111256 4.938946 3.969869 1.394703 0.000000 26 H 6.738594 5.916349 4.651320 2.166774 1.089863 27 H 4.300256 4.423913 2.315716 1.091209 2.147329 28 H 5.334228 2.488190 3.799246 3.395131 3.875178 29 H 7.422862 4.629208 5.528113 3.878726 3.419321 30 H 10.187152 7.879157 8.068557 5.646988 4.373834 31 H 9.260646 6.878917 7.195293 5.047684 4.030232 32 H 9.233278 6.475638 7.228506 5.053121 4.033854 33 O 3.023566 2.781571 2.080943 3.564843 4.732216 34 H 3.538325 3.625231 2.346552 3.431490 4.502663 35 H 3.291157 1.879305 2.525173 3.414658 4.492729 36 O 4.212807 3.092508 3.460928 3.788686 4.639727 37 H 4.714380 3.406357 3.528258 3.182806 3.841489 26 27 28 29 30 26 H 0.000000 27 H 2.483543 0.000000 28 H 4.964943 4.304187 0.000000 29 H 4.317221 4.969877 2.453371 0.000000 30 H 4.445778 6.520800 5.973515 3.634303 0.000000 31 H 4.468431 6.040199 4.670587 2.339475 1.791851 32 H 4.474506 6.049000 4.676304 2.342311 1.791818 33 O 5.644073 3.826203 2.859488 5.018077 8.122057 34 H 5.349577 3.674218 3.156059 4.989667 7.866719 35 H 5.244034 3.510978 3.718274 5.371920 8.024666 36 O 5.187534 3.757512 4.700982 5.899574 8.065873 37 H 4.329560 3.237083 4.495260 5.333540 7.211355 31 32 33 34 35 31 H 0.000000 32 H 1.798082 0.000000 33 O 6.859004 7.153138 0.000000 34 H 6.573615 7.085814 0.967216 0.000000 35 H 7.364477 6.798825 3.523443 4.216270 0.000000 36 O 7.702096 6.899670 4.797631 5.395458 1.363628 37 H 6.963036 6.135724 4.905729 5.371359 1.860778 36 37 36 O 0.000000 37 H 0.966525 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.985481 -0.985786 -0.493927 2 8 0 -6.265482 -0.102008 0.369630 3 6 0 -4.926586 0.073248 0.142597 4 6 0 -4.206244 -0.556140 -0.884197 5 6 0 -2.836695 -0.301041 -1.023783 6 6 0 -2.159024 0.571989 -0.163228 7 6 0 -0.671358 0.844253 -0.319435 8 6 0 0.178209 -0.382378 -0.045871 9 6 0 1.630229 -0.242473 -0.103118 10 6 0 2.315143 0.968283 0.199820 11 6 0 3.697431 1.037649 0.232735 12 6 0 4.459825 -0.113457 -0.042144 13 6 0 3.821239 -1.330639 -0.349920 14 6 0 2.439336 -1.382228 -0.377634 15 1 0 1.950251 -2.326411 -0.619844 16 1 0 4.418170 -2.212895 -0.567077 17 7 0 5.888724 -0.044516 -0.015388 18 8 0 6.548676 -1.070535 -0.267508 19 8 0 6.437339 1.039325 0.260440 20 1 0 4.202256 1.972489 0.462965 21 1 0 1.747224 1.872606 0.409324 22 1 0 -0.160356 -1.246012 -0.633750 23 1 0 -0.404865 1.643700 0.389205 24 6 0 -2.900562 1.197557 0.851747 25 6 0 -4.264542 0.954301 1.011687 26 1 0 -4.832164 1.445963 1.801545 27 1 0 -2.404142 1.892564 1.530914 28 1 0 -2.293885 -0.792709 -1.831106 29 1 0 -4.692677 -1.239559 -1.575867 30 1 0 -8.019066 -0.973443 -0.136257 31 1 0 -6.952482 -0.635549 -1.535884 32 1 0 -6.587766 -2.009301 -0.434572 33 8 0 -0.381528 1.326902 -1.667350 34 1 0 -0.970705 2.072538 -1.847361 35 1 0 -0.105711 -0.737501 1.174624 36 8 0 -0.380489 -1.137427 2.449001 37 1 0 -1.328795 -0.983758 2.555175 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0570757 0.0960871 0.0954456 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.1052981966 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.56D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999959 0.009046 0.000828 0.000073 Ang= 1.04 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1167 489. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1330. Iteration 1 A^-1*A deviation from orthogonality is 4.97D-15 for 2335 2210. Error on total polarization charges = 0.02726 SCF Done: E(RB3LYP) = -1012.24864395 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0062 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 -0.000005888 0.000019286 -0.000009758 2 8 -0.000010134 -0.000038388 -0.000007772 3 6 0.000017618 0.000002824 0.000113903 4 6 0.000094775 0.000001992 -0.000108136 5 6 -0.000018637 -0.000010678 -0.000004449 6 6 0.000361739 0.000300625 0.000488489 7 6 -0.001002456 0.000171034 -0.001572950 8 6 -0.000437736 0.000181073 0.001457579 9 6 0.000069230 -0.001008419 0.000747353 10 6 0.000011714 0.000095681 -0.000070872 11 6 0.000049783 0.000016325 -0.000037757 12 6 0.000037749 0.000040640 0.000060602 13 6 -0.000098826 -0.000032812 -0.000121912 14 6 0.000305054 0.000049209 -0.000019730 15 1 0.000014072 0.000000512 0.000010504 16 1 0.000019538 -0.000007036 -0.000007378 17 7 -0.000056560 0.000002009 -0.000020086 18 8 -0.000018388 0.000004731 0.000046558 19 8 0.000056532 0.000012261 -0.000022313 20 1 -0.000004699 -0.000009396 0.000025018 21 1 -0.000053832 -0.000002361 0.000004137 22 1 -0.000504317 0.000431132 -0.000428182 23 1 -0.000090726 -0.000011536 0.000171064 24 6 -0.000118529 0.000060141 0.000008628 25 6 0.000037042 0.000095161 -0.000063444 26 1 -0.000009734 -0.000026300 0.000016230 27 1 0.000013687 -0.000155028 -0.000022257 28 1 -0.000025114 -0.000083069 -0.000035895 29 1 -0.000001117 0.000004825 -0.000032078 30 1 -0.000003030 -0.000008324 -0.000000366 31 1 0.000011213 -0.000013458 0.000013960 32 1 0.000001856 0.000004590 0.000004775 33 8 -0.000090004 -0.000454767 0.000441160 34 1 0.000109274 0.000074415 -0.000017491 35 1 0.001258190 -0.000284047 -0.000474818 36 8 0.000199686 0.000447836 -0.000418624 37 1 -0.000119024 0.000129319 -0.000113692 ------------------------------------------------------------------- Cartesian Forces: Max 0.001572950 RMS 0.000323283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001265882 RMS 0.000219248 Search for a saddle point. Step number 38 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 17 34 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06063 0.00038 0.00095 0.00359 0.00434 Eigenvalues --- 0.00441 0.00451 0.00725 0.01352 0.01443 Eigenvalues --- 0.01591 0.01704 0.01756 0.01798 0.01838 Eigenvalues --- 0.01996 0.02057 0.02098 0.02145 0.02275 Eigenvalues --- 0.02316 0.02392 0.02430 0.02664 0.02724 Eigenvalues --- 0.02790 0.02808 0.02860 0.03221 0.04176 Eigenvalues --- 0.04764 0.05379 0.05693 0.06284 0.06842 Eigenvalues --- 0.07586 0.07862 0.08309 0.08406 0.09221 Eigenvalues --- 0.10785 0.10797 0.11076 0.11345 0.11389 Eigenvalues --- 0.11712 0.11753 0.12306 0.12454 0.12557 Eigenvalues --- 0.12856 0.14903 0.15592 0.16755 0.17316 Eigenvalues --- 0.17757 0.18080 0.18108 0.18411 0.18840 Eigenvalues --- 0.19418 0.19775 0.20916 0.21649 0.21863 Eigenvalues --- 0.22128 0.24091 0.25559 0.27965 0.29304 Eigenvalues --- 0.32093 0.32682 0.32993 0.33155 0.33938 Eigenvalues --- 0.34032 0.34271 0.34550 0.35488 0.35675 Eigenvalues --- 0.35740 0.35851 0.36105 0.36480 0.36515 Eigenvalues --- 0.36713 0.36789 0.37426 0.39424 0.40389 Eigenvalues --- 0.41136 0.41959 0.44199 0.44870 0.45219 Eigenvalues --- 0.45920 0.46420 0.49075 0.49874 0.50431 Eigenvalues --- 0.51795 0.52327 0.52353 0.52577 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82592 -0.52238 0.05726 0.05320 0.05265 D35 D44 D46 R16 D36 1 -0.05118 0.04850 -0.04793 -0.04728 0.04661 RFO step: Lambda0=2.986576457D-08 Lambda=-1.18733263D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02857628 RMS(Int)= 0.00028232 Iteration 2 RMS(Cart)= 0.00044260 RMS(Int)= 0.00001373 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70250 -0.00001 0.00000 -0.00010 -0.00010 2.70240 R2 2.06697 0.00000 0.00000 0.00002 0.00002 2.06698 R3 2.07821 -0.00002 0.00000 -0.00004 -0.00004 2.07817 R4 2.07808 -0.00001 0.00000 0.00001 0.00001 2.07809 R5 2.58755 0.00001 0.00000 0.00021 0.00021 2.58776 R6 2.65190 0.00007 0.00000 0.00013 0.00013 2.65204 R7 2.65227 -0.00001 0.00000 0.00001 0.00001 2.65229 R8 2.64577 -0.00010 0.00000 -0.00010 -0.00010 2.64567 R9 2.05458 0.00002 0.00000 0.00006 0.00006 2.05465 R10 2.64695 0.00008 0.00000 0.00019 0.00019 2.64714 R11 2.05985 0.00004 0.00000 0.00012 0.00012 2.05997 R12 2.87318 -0.00035 0.00000 -0.00069 -0.00069 2.87249 R13 2.65329 -0.00000 0.00000 -0.00025 -0.00025 2.65304 R14 2.86668 0.00035 0.00000 0.00182 0.00182 2.86850 R15 2.08068 0.00016 0.00000 0.00078 0.00079 2.08147 R16 2.76044 -0.00050 0.00000 -0.00503 -0.00503 2.75541 R17 2.75875 0.00021 0.00000 -0.00028 -0.00028 2.75847 R18 2.07534 0.00018 0.00000 0.00101 0.00101 2.07635 R19 2.46124 -0.00127 0.00000 -0.00554 -0.00554 2.45570 R20 2.69033 0.00006 0.00000 0.00052 0.00052 2.69085 R21 2.69182 0.00015 0.00000 0.00030 0.00030 2.69212 R22 2.61617 0.00004 0.00000 -0.00012 -0.00012 2.61606 R23 2.05644 0.00003 0.00000 0.00017 0.00017 2.05661 R24 2.66032 -0.00002 0.00000 0.00017 0.00017 2.66049 R25 2.05432 0.00000 0.00000 0.00002 0.00002 2.05434 R26 2.66180 0.00006 0.00000 0.00042 0.00042 2.66222 R27 2.70384 -0.00002 0.00000 -0.00064 -0.00064 2.70320 R28 2.61376 -0.00006 0.00000 -0.00030 -0.00030 2.61347 R29 2.05438 0.00002 0.00000 0.00005 0.00005 2.05443 R30 2.06089 -0.00001 0.00000 -0.00001 -0.00001 2.06088 R31 2.35407 -0.00003 0.00000 0.00023 0.00023 2.35430 R32 2.35403 0.00002 0.00000 0.00029 0.00029 2.35433 R33 3.93241 -0.00007 0.00000 0.00023 0.00022 3.93264 R34 2.63561 -0.00004 0.00000 -0.00010 -0.00010 2.63551 R35 2.06209 -0.00008 0.00000 -0.00023 -0.00023 2.06186 R36 2.05954 0.00001 0.00000 0.00005 0.00005 2.05959 R37 1.82777 -0.00001 0.00000 0.00006 0.00006 1.82783 R38 2.57688 -0.00076 0.00000 -0.00671 -0.00671 2.57018 R39 1.82647 0.00011 0.00000 0.00017 0.00017 1.82664 A1 1.84556 0.00001 0.00000 0.00011 0.00011 1.84567 A2 1.93928 -0.00001 0.00000 -0.00002 -0.00002 1.93926 A3 1.93961 -0.00001 0.00000 -0.00000 -0.00000 1.93960 A4 1.91195 0.00001 0.00000 0.00009 0.00009 1.91204 A5 1.91199 -0.00000 0.00000 -0.00005 -0.00005 1.91194 A6 1.91421 -0.00000 0.00000 -0.00012 -0.00012 1.91409 A7 2.06152 -0.00002 0.00000 -0.00013 -0.00013 2.06139 A8 2.17224 -0.00004 0.00000 -0.00005 -0.00005 2.17219 A9 2.02519 0.00002 0.00000 0.00001 0.00001 2.02519 A10 2.08574 0.00002 0.00000 0.00005 0.00005 2.08579 A11 2.08673 -0.00003 0.00000 -0.00030 -0.00030 2.08643 A12 2.11500 0.00003 0.00000 0.00023 0.00023 2.11523 A13 2.08145 -0.00000 0.00000 0.00007 0.00007 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0.00296 0.00295 -2.70984 D45 2.79610 -0.00011 0.00000 -0.00551 -0.00552 2.79058 D46 -0.42958 -0.00003 0.00000 -0.00403 -0.00404 -0.43362 D47 -1.54964 -0.00026 0.00000 -0.00285 -0.00283 -1.55247 D48 1.50786 -0.00017 0.00000 -0.00137 -0.00135 1.50651 D49 0.65898 -0.00044 0.00000 0.03094 0.03098 0.68996 D50 2.86607 0.00016 0.00000 0.03062 0.03067 2.89673 D51 -1.38412 0.00024 0.00000 0.03405 0.03396 -1.35015 D52 3.05519 0.00008 0.00000 0.00104 0.00104 3.05623 D53 -0.09078 0.00008 0.00000 0.00151 0.00151 -0.08927 D54 -0.00472 -0.00002 0.00000 -0.00054 -0.00054 -0.00525 D55 3.13249 -0.00003 0.00000 -0.00006 -0.00006 3.13244 D56 -3.05909 -0.00006 0.00000 -0.00079 -0.00080 -3.05988 D57 0.08484 -0.00004 0.00000 -0.00042 -0.00042 0.08443 D58 0.00406 0.00001 0.00000 0.00047 0.00048 0.00454 D59 -3.13520 0.00002 0.00000 0.00085 0.00085 -3.13434 D60 0.00257 0.00002 0.00000 0.00007 0.00007 0.00264 D61 3.13806 0.00002 0.00000 0.00066 0.00066 3.13872 D62 -3.13470 0.00002 0.00000 -0.00040 -0.00040 -3.13510 D63 0.00079 0.00002 0.00000 0.00019 0.00019 0.00098 D64 0.00046 0.00001 0.00000 0.00048 0.00048 0.00095 D65 3.13644 -0.00000 0.00000 0.00004 0.00004 3.13647 D66 -3.13510 0.00000 0.00000 -0.00010 -0.00010 -3.13520 D67 0.00087 -0.00001 0.00000 -0.00055 -0.00055 0.00033 D68 -0.00111 -0.00002 0.00000 -0.00054 -0.00054 -0.00166 D69 3.13478 -0.00001 0.00000 -0.00096 -0.00096 3.13381 D70 -3.13709 -0.00001 0.00000 -0.00009 -0.00009 -3.13718 D71 -0.00120 -0.00000 0.00000 -0.00052 -0.00052 -0.00171 D72 -3.13537 -0.00003 0.00000 -0.00711 -0.00711 3.14071 D73 0.00729 -0.00002 0.00000 -0.00698 -0.00698 0.00032 D74 0.00063 -0.00004 0.00000 -0.00756 -0.00756 -0.00693 D75 -3.13990 -0.00003 0.00000 -0.00742 -0.00742 3.13586 D76 -0.00125 0.00001 0.00000 0.00005 0.00005 -0.00120 D77 3.13800 -0.00000 0.00000 -0.00033 -0.00033 3.13767 D78 -3.13707 0.00000 0.00000 0.00048 0.00048 -3.13659 D79 0.00218 -0.00001 0.00000 0.00010 0.00010 0.00228 D80 -2.10030 -0.00007 0.00000 -0.03124 -0.03125 -2.13155 D81 -0.00630 0.00001 0.00000 -0.00008 -0.00008 -0.00637 D82 -3.13977 -0.00003 0.00000 -0.00104 -0.00104 -3.14081 D83 3.13185 0.00008 0.00000 0.00242 0.00242 3.13428 D84 -0.00162 0.00003 0.00000 0.00145 0.00145 -0.00016 Item Value Threshold Converged? Maximum Force 0.001266 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.132485 0.001800 NO RMS Displacement 0.028605 0.001200 NO Predicted change in Energy=-6.061886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.979213 -0.995019 -0.694715 2 8 0 -6.257325 -0.368419 0.368905 3 6 0 -4.927968 -0.101628 0.176952 4 6 0 -4.219181 -0.402008 -0.996468 5 6 0 -2.858748 -0.082690 -1.082086 6 6 0 -2.179298 0.535078 -0.024275 7 6 0 -0.700527 0.872375 -0.124430 8 6 0 0.177098 -0.365801 -0.153487 9 6 0 1.626330 -0.193030 -0.179141 10 6 0 2.292158 0.921974 0.404840 11 6 0 3.673123 1.007266 0.450694 12 6 0 4.453864 -0.029572 -0.094754 13 6 0 3.834473 -1.148442 -0.685653 14 6 0 2.453708 -1.217784 -0.722127 15 1 0 1.979839 -2.084584 -1.184138 16 1 0 4.445470 -1.940819 -1.110781 17 7 0 5.881156 0.057185 -0.055273 18 8 0 6.557271 -0.869390 -0.541536 19 8 0 6.413053 1.056257 0.465397 20 1 0 4.162881 1.868269 0.898593 21 1 0 1.709114 1.738128 0.827184 22 1 0 -0.156828 -1.064047 -0.933366 23 1 0 -0.443704 1.487494 0.752440 24 6 0 -2.909532 0.834823 1.136726 25 6 0 -4.264028 0.520847 1.245409 26 1 0 -4.822974 0.758078 2.150483 27 1 0 -2.411230 1.324828 1.974619 28 1 0 -2.324575 -0.317043 -2.002972 29 1 0 -4.707513 -0.878674 -1.842921 30 1 0 -8.004315 -1.109416 -0.330740 31 1 0 -6.977249 -0.367866 -1.598076 32 1 0 -6.559750 -1.983997 -0.929795 33 8 0 -0.432860 1.660905 -1.321356 34 1 0 -1.014547 2.433529 -1.305264 35 1 0 -0.066496 -1.009895 0.948559 36 8 0 -0.304698 -1.693535 2.099955 37 1 0 -1.258458 -1.612238 2.234428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430048 0.000000 3 C 2.401157 1.369384 0.000000 4 C 2.839101 2.453447 1.403397 0.000000 5 C 4.237999 3.706392 2.422232 1.400026 0.000000 6 C 5.082310 4.195378 2.828617 2.446306 1.400805 7 C 6.575278 5.714976 4.348652 3.842581 2.546993 8 C 7.204278 6.455594 5.122565 4.476516 3.187288 9 C 8.658197 7.904627 6.564601 5.906073 4.576397 10 C 9.531117 8.646390 7.295883 6.790738 5.454551 11 C 10.899237 10.025617 8.676598 8.146705 6.797261 12 C 11.489442 10.726572 9.386042 8.727743 7.379155 13 C 10.814778 10.176685 8.866808 8.094141 6.789123 14 C 9.435591 8.820083 7.519527 6.728165 5.444281 15 H 9.038324 8.556169 7.314539 6.426051 5.237358 16 H 11.471313 10.918412 9.638579 8.800976 7.536913 17 N 12.919176 12.153345 10.812785 10.154483 8.801127 18 O 13.537934 12.856662 11.533274 10.796172 9.464276 19 O 13.598028 12.750587 11.403625 10.830881 9.468801 20 H 11.613927 10.670709 9.329780 8.888441 7.551993 21 H 9.234354 8.252982 6.917974 6.561294 5.275041 22 H 6.826906 6.276612 4.992277 4.116429 2.878463 23 H 7.139327 6.114711 4.792193 4.569806 3.415172 24 C 4.823360 3.639376 2.423261 2.792034 2.401570 25 C 3.665264 2.352081 1.403529 2.424807 2.785014 26 H 3.977167 2.549583 2.155213 3.407883 3.874865 27 H 5.776980 4.498649 3.405929 3.883041 3.394824 28 H 4.882299 4.592925 3.402371 2.147045 1.090088 29 H 2.548045 2.748536 2.175382 1.087272 2.151835 30 H 1.093800 2.022512 3.276782 3.907795 5.300524 31 H 1.099722 2.094590 2.724181 2.823125 4.160484 32 H 1.099677 2.094797 2.725970 2.825844 4.163601 33 O 7.092345 6.395274 5.055438 4.324048 2.997050 34 H 6.906877 6.175797 4.892734 4.290141 3.127658 35 H 7.105366 6.250908 5.005421 4.625738 3.574899 36 O 7.269611 6.339261 5.254211 5.155487 4.386727 37 H 6.456615 5.478680 4.469951 4.546342 3.987445 6 7 8 9 10 6 C 0.000000 7 C 1.520054 0.000000 8 C 2.526040 1.517943 0.000000 9 C 3.877748 2.559755 1.459720 0.000000 10 C 4.508630 3.039531 2.538420 1.423936 0.000000 11 C 5.890619 4.413364 3.804280 2.454947 1.384357 12 C 6.657524 5.232794 4.290364 2.833511 2.414126 13 C 6.279897 4.996489 3.777846 2.458711 2.802594 14 C 5.002426 3.830823 2.496433 1.424608 2.423782 15 H 5.050379 4.129280 2.695613 2.170936 3.414936 16 H 7.155285 5.947119 4.649311 3.445325 3.889659 17 N 8.074668 6.632335 5.720564 4.263976 3.720279 18 O 8.863844 7.475517 6.411770 4.990288 4.721844 19 O 8.622059 7.140359 6.425916 4.988873 4.123527 20 H 6.546168 5.068641 4.688754 3.441591 2.153804 21 H 4.158372 2.731569 2.781242 2.179200 1.088312 22 H 2.733867 2.167882 1.098755 2.123012 3.425289 23 H 2.126656 1.101467 2.154252 2.824366 2.815241 24 C 1.403927 2.543939 3.554354 4.833429 5.253649 25 C 2.440983 3.833871 4.739900 6.102072 6.622011 26 H 3.430499 4.709869 5.618906 6.922809 7.327976 27 H 2.161730 2.745401 3.753199 4.821252 4.974772 28 H 2.159273 2.753392 3.111485 4.353320 5.352284 29 H 3.420240 4.698438 5.193905 6.584516 7.569026 30 H 6.060455 7.570692 8.217049 9.675334 10.520693 31 H 5.129571 6.565597 7.298734 8.721555 9.570646 32 H 5.133621 6.567950 6.971823 8.413261 9.411811 33 O 2.449480 1.458101 2.417334 2.996998 3.309304 34 H 2.569376 1.982468 3.253131 3.891169 4.017904 35 H 2.792361 2.257486 1.299500 2.191948 3.096933 36 O 3.604606 3.418839 2.659512 3.342853 4.056841 37 H 3.249715 3.471138 3.052304 4.020133 4.730380 11 12 13 14 15 11 C 0.000000 12 C 1.407871 0.000000 13 C 2.442211 1.408785 0.000000 14 C 2.795233 2.409578 1.382987 0.000000 15 H 3.885797 3.395678 2.136473 1.090572 0.000000 16 H 3.424314 2.164543 1.087158 2.154286 2.470907 17 N 2.456433 1.430472 2.457606 3.717209 4.591490 18 O 3.581154 2.308513 2.740852 4.122284 4.779385 19 O 2.740407 2.308942 3.582553 4.717826 5.677960 20 H 1.087108 2.161761 3.423190 3.882232 4.972774 21 H 2.129140 3.392401 3.890773 3.419386 4.328029 22 H 4.568861 4.799155 3.999872 2.623577 2.381120 23 H 4.155712 5.196672 5.226765 4.229406 4.731135 24 C 6.620553 7.515538 7.261956 6.035965 6.149414 25 C 7.991655 8.837456 8.491245 7.212628 7.188661 26 H 8.668048 9.577119 9.307518 8.068830 8.091891 27 H 6.280331 7.297000 7.225159 6.115958 6.394007 28 H 6.614126 7.047778 6.352986 5.028309 4.724688 29 H 8.891148 9.365249 8.624244 7.256326 6.827071 30 H 11.893425 12.507117 11.844172 10.465906 10.067899 31 H 10.932469 11.534503 10.878196 9.509606 9.129507 32 H 10.750121 11.216806 10.430610 9.048349 8.543968 33 O 4.519569 5.314351 5.148464 4.120461 4.457425 34 H 5.204985 6.118473 6.060316 5.069608 5.421657 35 H 4.278032 4.741644 4.231714 3.030814 3.144970 36 O 5.083055 5.498130 5.018912 3.974832 4.019614 37 H 5.862081 6.368715 5.888967 4.762036 4.732470 16 17 18 19 20 16 H 0.000000 17 N 2.677184 0.000000 18 O 2.435510 1.245842 0.000000 19 O 3.916399 1.245856 2.177803 0.000000 20 H 4.315854 2.672519 3.911758 2.431110 0.000000 21 H 4.977751 4.583693 5.672493 4.766852 2.458253 22 H 4.688428 6.203666 6.728340 7.043831 5.533031 23 H 6.255313 6.534680 7.499529 6.876298 4.624606 24 C 8.176278 8.905155 9.764285 9.349347 7.151485 25 C 9.352367 10.238726 11.055607 10.718914 8.540996 26 H 10.189403 10.951485 11.807015 11.365594 9.140314 27 H 8.197468 8.630820 9.569726 8.956442 6.683719 28 H 7.018986 8.442015 9.018209 9.182861 7.435171 29 H 9.243445 10.779213 11.339712 11.521253 9.682226 30 H 12.501873 13.937115 14.565090 14.600838 12.586443 31 H 11.540803 12.957604 13.584957 13.623004 11.633407 32 H 11.006792 12.637537 13.170017 13.397138 11.539400 33 O 6.067525 6.636391 7.474787 7.101028 5.108034 34 H 6.998895 7.400015 8.296083 7.758953 5.655287 35 H 5.046318 6.125431 6.790760 6.818136 5.116049 36 O 5.738821 6.780474 7.398873 7.440518 5.838577 37 H 6.620662 7.681392 8.327270 8.312786 6.579460 21 22 23 24 25 21 H 0.000000 22 H 3.799139 0.000000 23 H 2.168647 3.071579 0.000000 24 C 4.716319 3.932984 2.579527 0.000000 25 C 6.110246 4.912029 3.971435 1.394651 0.000000 26 H 6.736453 5.882446 4.654522 2.166762 1.089889 27 H 4.297052 4.386961 2.321926 1.091088 2.147322 28 H 5.338929 2.530060 3.792931 3.395096 3.874986 29 H 7.426320 4.644393 5.524013 3.879060 3.419521 30 H 10.188229 7.870722 8.067221 5.647154 4.373986 31 H 9.261210 6.888008 7.187106 5.046972 4.029490 32 H 9.236628 6.468672 7.230987 5.053746 4.034364 33 O 3.034838 2.766242 2.081062 3.585873 4.750354 34 H 3.528349 3.620363 2.335592 3.479963 4.552297 35 H 3.274012 1.884869 2.533318 3.394296 4.477786 36 O 4.177522 3.101476 3.457464 3.755737 4.616278 37 H 4.691670 3.398384 3.531069 3.149461 3.815974 26 27 28 29 30 26 H 0.000000 27 H 2.483675 0.000000 28 H 4.964783 4.304008 0.000000 29 H 4.317356 4.970105 2.453455 0.000000 30 H 4.445777 6.520953 5.973581 3.634396 0.000000 31 H 4.467700 6.039693 4.670535 2.339354 1.791900 32 H 4.474759 6.049310 4.676232 2.342289 1.791795 33 O 5.669380 3.858802 2.820544 4.999416 8.122989 34 H 5.408645 3.733306 3.125479 4.989766 7.896773 35 H 5.214829 3.464320 3.780278 5.417437 8.040864 36 O 5.140795 3.682892 4.775840 5.966158 8.095281 37 H 4.281498 3.165871 4.557379 5.390628 7.234605 31 32 33 34 35 31 H 0.000000 32 H 1.797995 0.000000 33 O 6.857224 7.139847 0.000000 34 H 6.594495 7.099633 0.967247 0.000000 35 H 7.392974 6.829307 3.524189 4.223232 0.000000 36 O 7.743111 6.956250 4.793126 5.397412 1.360079 37 H 6.995794 6.184998 4.902926 5.381184 1.853928 36 37 36 O 0.000000 37 H 0.966617 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991100 -0.962253 -0.519212 2 8 0 -6.260493 -0.135785 0.390844 3 6 0 -4.925074 0.057320 0.157222 4 6 0 -4.218050 -0.502330 -0.918153 5 6 0 -2.850886 -0.235669 -1.058964 6 6 0 -2.162869 0.581758 -0.153038 7 6 0 -0.676959 0.860522 -0.310915 8 6 0 0.174609 -0.371889 -0.065671 9 6 0 1.627239 -0.237156 -0.115664 10 6 0 2.313964 0.964091 0.220502 11 6 0 3.696220 1.030133 0.258576 12 6 0 4.457218 -0.114891 -0.044581 13 6 0 3.816865 -1.322312 -0.386281 14 6 0 2.435106 -1.370767 -0.418622 15 1 0 1.945014 -2.307198 -0.687427 16 1 0 4.412803 -2.199432 -0.625929 17 7 0 5.885847 -0.049699 -0.012655 18 8 0 6.544319 -1.072277 -0.282604 19 8 0 6.436494 1.027362 0.285481 20 1 0 4.202133 1.957555 0.514980 21 1 0 1.746482 1.863278 0.452555 22 1 0 -0.170764 -1.214878 -0.679959 23 1 0 -0.410804 1.644728 0.415317 24 6 0 -2.891299 1.138537 0.910164 25 6 0 -4.252507 0.881938 1.072401 26 1 0 -4.809976 1.319256 1.900555 27 1 0 -2.386188 1.787458 1.627267 28 1 0 -2.318062 -0.673093 -1.903388 29 1 0 -4.712879 -1.140265 -1.646400 30 1 0 -8.019826 -0.975525 -0.147801 31 1 0 -6.972363 -0.544300 -1.536243 32 1 0 -6.591537 -1.986684 -0.532606 33 8 0 -0.388017 1.367668 -1.647093 34 1 0 -0.953429 2.136924 -1.802405 35 1 0 -0.086854 -0.758894 1.146997 36 8 0 -0.343954 -1.174000 2.416408 37 1 0 -1.296329 -1.046976 2.522216 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0570155 0.0960793 0.0955479 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.3443462357 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.57D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999874 -0.015855 -0.000509 0.000004 Ang= -1.82 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 935. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1967 410. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1855 1521. Error on total polarization charges = 0.02723 SCF Done: E(RB3LYP) = -1012.24868297 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0062 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 0.000009874 -0.000000569 0.000012423 2 8 -0.000032704 -0.000000127 0.000004357 3 6 0.000015494 -0.000032543 -0.000035319 4 6 -0.000071351 -0.000004899 0.000044822 5 6 0.000036205 -0.000014948 0.000052814 6 6 -0.000014536 -0.000038110 -0.000332654 7 6 0.000199922 0.000169118 0.000272454 8 6 -0.000079754 -0.000160817 -0.000022325 9 6 -0.000015778 0.000210867 -0.000131364 10 6 -0.000054438 -0.000021396 0.000017983 11 6 0.000014462 -0.000000122 -0.000008983 12 6 -0.000028733 -0.000008682 -0.000000280 13 6 0.000027125 0.000011466 0.000014922 14 6 -0.000055265 -0.000008070 0.000040434 15 1 -0.000001020 0.000001245 -0.000006483 16 1 -0.000003103 0.000002495 0.000004703 17 7 0.000034816 -0.000000700 -0.000003374 18 8 -0.000001955 0.000018589 -0.000008539 19 8 -0.000017438 -0.000016405 0.000001853 20 1 0.000000730 0.000001933 -0.000002257 21 1 -0.000002518 -0.000004700 -0.000014282 22 1 0.000121763 -0.000111602 0.000066803 23 1 0.000118241 0.000017672 -0.000048202 24 6 0.000033059 -0.000004822 0.000026551 25 6 0.000040722 0.000024964 -0.000009632 26 1 -0.000001025 0.000009837 -0.000004212 27 1 0.000001621 -0.000014824 0.000001112 28 1 0.000000922 0.000012749 0.000019816 29 1 0.000003791 -0.000006096 0.000013809 30 1 -0.000000695 0.000000009 -0.000000048 31 1 -0.000003010 0.000002757 -0.000011591 32 1 0.000003294 -0.000005181 -0.000004202 33 8 -0.000028293 0.000069948 0.000089403 34 1 -0.000068199 -0.000061089 -0.000028282 35 1 -0.000203953 -0.000042167 0.000003046 36 8 0.000017715 -0.000060152 0.000019371 37 1 0.000004014 0.000064373 -0.000034648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000332654 RMS 0.000067670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293585 RMS 0.000052569 Search for a saddle point. Step number 39 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06063 -0.00061 0.00124 0.00381 0.00435 Eigenvalues --- 0.00444 0.00462 0.00726 0.01352 0.01444 Eigenvalues --- 0.01592 0.01704 0.01756 0.01798 0.01838 Eigenvalues --- 0.01996 0.02057 0.02097 0.02146 0.02279 Eigenvalues --- 0.02321 0.02392 0.02432 0.02678 0.02725 Eigenvalues --- 0.02790 0.02808 0.02862 0.03222 0.04186 Eigenvalues --- 0.04748 0.05380 0.05676 0.06350 0.06834 Eigenvalues --- 0.07582 0.07887 0.08309 0.08406 0.09310 Eigenvalues --- 0.10785 0.10797 0.11077 0.11345 0.11399 Eigenvalues --- 0.11720 0.11760 0.12341 0.12454 0.12558 Eigenvalues --- 0.12912 0.14906 0.15616 0.16764 0.17317 Eigenvalues --- 0.17761 0.18080 0.18107 0.18412 0.18841 Eigenvalues --- 0.19419 0.19783 0.20953 0.21665 0.21866 Eigenvalues --- 0.22130 0.24092 0.25560 0.27966 0.29309 Eigenvalues --- 0.32093 0.32682 0.32993 0.33155 0.33881 Eigenvalues --- 0.34027 0.34271 0.34550 0.35488 0.35675 Eigenvalues --- 0.35740 0.35851 0.36105 0.36480 0.36517 Eigenvalues --- 0.36713 0.36789 0.37427 0.39425 0.40389 Eigenvalues --- 0.41137 0.41959 0.44199 0.44871 0.45228 Eigenvalues --- 0.45920 0.46420 0.49076 0.49874 0.50446 Eigenvalues --- 0.51795 0.52327 0.52353 0.52578 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82597 -0.52238 0.05758 0.05282 0.05223 D35 D44 D46 R16 D36 1 -0.05116 0.04875 -0.04796 -0.04711 0.04628 RFO step: Lambda0=2.855548210D-08 Lambda=-6.10267981D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04636589 RMS(Int)= 0.02863148 Iteration 2 RMS(Cart)= 0.02530293 RMS(Int)= 0.00399703 Iteration 3 RMS(Cart)= 0.00413762 RMS(Int)= 0.00007156 Iteration 4 RMS(Cart)= 0.00006651 RMS(Int)= 0.00001570 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001570 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70240 -0.00000 0.00000 0.00021 0.00021 2.70261 R2 2.06698 0.00000 0.00000 -0.00003 -0.00003 2.06696 R3 2.07817 0.00001 0.00000 -0.00018 -0.00018 2.07799 R4 2.07809 0.00001 0.00000 -0.00008 -0.00008 2.07801 R5 2.58776 0.00002 0.00000 -0.00062 -0.00062 2.58714 R6 2.65204 -0.00004 0.00000 0.00073 0.00073 2.65276 R7 2.65229 0.00001 0.00000 -0.00039 -0.00039 2.65189 R8 2.64567 0.00006 0.00000 -0.00088 -0.00088 2.64479 R9 2.05465 -0.00001 0.00000 0.00008 0.00008 2.05473 R10 2.64714 -0.00005 0.00000 0.00102 0.00102 2.64816 R11 2.05997 -0.00002 0.00000 0.00004 0.00004 2.06001 R12 2.87249 -0.00002 0.00000 -0.00079 -0.00079 2.87170 R13 2.65304 -0.00001 0.00000 0.00010 0.00010 2.65314 R14 2.86850 -0.00003 0.00000 -0.00020 -0.00020 2.86829 R15 2.08147 0.00004 0.00000 0.00064 0.00065 2.08212 R16 2.75541 -0.00002 0.00000 0.00267 0.00267 2.75808 R17 2.75847 -0.00008 0.00000 0.00081 0.00081 2.75928 R18 2.07635 -0.00001 0.00000 0.00046 0.00046 2.07681 R19 2.45570 0.00004 0.00000 0.00022 0.00022 2.45592 R20 2.69085 -0.00005 0.00000 0.00046 0.00046 2.69131 R21 2.69212 -0.00004 0.00000 0.00025 0.00025 2.69237 R22 2.61606 0.00001 0.00000 -0.00016 -0.00016 2.61589 R23 2.05661 -0.00001 0.00000 0.00011 0.00011 2.05672 R24 2.66049 0.00000 0.00000 0.00003 0.00003 2.66052 R25 2.05434 0.00000 0.00000 0.00002 0.00002 2.05435 R26 2.66222 -0.00002 0.00000 0.00010 0.00010 2.66231 R27 2.70320 0.00002 0.00000 -0.00021 -0.00021 2.70299 R28 2.61347 0.00001 0.00000 -0.00013 -0.00013 2.61333 R29 2.05443 -0.00000 0.00000 0.00003 0.00003 2.05446 R30 2.06088 0.00000 0.00000 -0.00002 -0.00002 2.06087 R31 2.35430 -0.00001 0.00000 0.00003 0.00003 2.35433 R32 2.35433 -0.00002 0.00000 0.00007 0.00007 2.35439 R33 3.93264 -0.00005 0.00000 0.00103 0.00103 3.93367 R34 2.63551 -0.00003 0.00000 0.00024 0.00024 2.63575 R35 2.06186 -0.00000 0.00000 0.00026 0.00026 2.06212 R36 2.05959 -0.00000 0.00000 -0.00005 -0.00005 2.05954 R37 1.82783 -0.00001 0.00000 0.00007 0.00007 1.82790 R38 2.57018 -0.00002 0.00000 -0.00327 -0.00327 2.56690 R39 1.82664 -0.00000 0.00000 0.00006 0.00006 1.82670 A1 1.84567 -0.00000 0.00000 -0.00009 -0.00009 1.84558 A2 1.93926 0.00000 0.00000 0.00004 0.00004 1.93930 A3 1.93960 0.00000 0.00000 -0.00033 -0.00033 1.93928 A4 1.91204 -0.00000 0.00000 0.00005 0.00005 1.91209 A5 1.91194 0.00000 0.00000 0.00008 0.00008 1.91201 A6 1.91409 -0.00000 0.00000 0.00024 0.00024 1.91434 A7 2.06139 -0.00002 0.00000 0.00041 0.00041 2.06181 A8 2.17219 0.00000 0.00000 -0.00010 -0.00010 2.17209 A9 2.02519 0.00002 0.00000 0.00001 0.00001 2.02520 A10 2.08579 -0.00002 0.00000 0.00009 0.00009 2.08588 A11 2.08643 0.00001 0.00000 0.00004 0.00004 2.08647 A12 2.11523 -0.00001 0.00000 -0.00006 -0.00006 2.11517 A13 2.08153 0.00000 0.00000 0.00001 0.00001 2.08154 A14 2.12437 -0.00001 0.00000 0.00019 0.00019 2.12456 A15 2.07008 0.00002 0.00000 -0.00162 -0.00162 2.06846 A16 2.08870 -0.00001 0.00000 0.00144 0.00144 2.09014 A17 2.11761 0.00018 0.00000 0.00136 0.00134 2.11895 A18 2.05596 -0.00000 0.00000 -0.00054 -0.00055 2.05540 A19 2.10961 -0.00018 0.00000 -0.00082 -0.00085 2.10876 A20 1.96354 -0.00013 0.00000 0.00825 0.00825 1.97179 A21 1.87370 0.00012 0.00000 -0.00537 -0.00537 1.86834 A22 1.93122 -0.00008 0.00000 0.00062 0.00061 1.93184 A23 1.91342 -0.00002 0.00000 -0.00041 -0.00040 1.91301 A24 1.89576 0.00016 0.00000 -0.00218 -0.00219 1.89356 A25 2.06895 -0.00029 0.00000 0.00787 0.00789 2.07684 A26 1.93503 0.00024 0.00000 -0.00575 -0.00570 1.92933 A27 1.85426 -0.00008 0.00000 0.01085 0.01088 1.86514 A28 1.94386 -0.00002 0.00000 -0.00048 -0.00054 1.94332 A29 1.83348 0.00028 0.00000 -0.01241 -0.01247 1.82101 A30 1.80286 -0.00011 0.00000 -0.00090 -0.00090 1.80196 A31 2.15281 -0.00002 0.00000 0.00038 0.00038 2.15320 A32 2.09227 -0.00002 0.00000 0.00004 0.00004 2.09231 A33 2.03533 0.00003 0.00000 -0.00050 -0.00050 2.03484 A34 2.12737 -0.00001 0.00000 0.00030 0.00029 2.12766 A35 2.08964 -0.00000 0.00000 0.00000 0.00000 2.08964 A36 2.06617 0.00002 0.00000 -0.00029 -0.00029 2.06588 A37 2.08862 -0.00000 0.00000 0.00005 0.00005 2.08867 A38 2.10814 0.00000 0.00000 -0.00011 -0.00012 2.10802 A39 2.08642 0.00000 0.00000 0.00007 0.00007 2.08649 A40 2.09854 0.00000 0.00000 -0.00021 -0.00021 2.09833 A41 2.09204 -0.00001 0.00000 0.00017 0.00017 2.09221 A42 2.09258 0.00000 0.00000 0.00005 0.00005 2.09263 A43 2.08270 -0.00000 0.00000 0.00019 0.00019 2.08290 A44 2.08953 0.00000 0.00000 -0.00009 -0.00009 2.08944 A45 2.11093 0.00000 0.00000 -0.00010 -0.00010 2.11083 A46 2.13379 -0.00001 0.00000 0.00017 0.00017 2.13396 A47 2.07241 0.00001 0.00000 -0.00007 -0.00007 2.07234 A48 2.07698 0.00001 0.00000 -0.00009 -0.00009 2.07688 A49 2.07786 0.00001 0.00000 -0.00009 -0.00009 2.07777 A50 2.07848 -0.00002 0.00000 0.00021 0.00021 2.07869 A51 2.12685 0.00000 0.00000 -0.00012 -0.00012 2.12673 A52 2.11945 0.00001 0.00000 0.00042 0.00042 2.11987 A53 2.08679 -0.00001 0.00000 -0.00016 -0.00016 2.08663 A54 2.07694 -0.00001 0.00000 -0.00026 -0.00026 2.07668 A55 2.09434 0.00001 0.00000 -0.00022 -0.00022 2.09412 A56 2.07843 -0.00000 0.00000 0.00021 0.00021 2.07863 A57 2.11040 -0.00001 0.00000 0.00002 0.00002 2.11042 A58 1.88381 -0.00001 0.00000 0.00079 0.00076 1.88456 A59 1.61766 0.00000 0.00000 0.00974 0.00977 1.62743 A60 1.82173 -0.00012 0.00000 0.01828 0.01828 1.84001 A61 3.15324 -0.00008 0.00000 0.00114 0.00115 3.15440 A62 3.13340 -0.00001 0.00000 -0.02471 -0.02472 3.10868 D1 -3.13967 -0.00000 0.00000 -0.00332 -0.00332 3.14020 D2 -1.06637 -0.00000 0.00000 -0.00329 -0.00329 -1.06966 D3 1.07017 -0.00000 0.00000 -0.00318 -0.00318 1.06699 D4 -0.00064 -0.00000 0.00000 0.00500 0.00500 0.00436 D5 3.13521 -0.00001 0.00000 0.00567 0.00567 3.14088 D6 3.14123 -0.00001 0.00000 0.00125 0.00124 -3.14071 D7 0.00027 -0.00001 0.00000 0.00122 0.00122 0.00149 D8 0.00557 -0.00001 0.00000 0.00055 0.00055 0.00612 D9 -3.13539 -0.00000 0.00000 0.00053 0.00053 -3.13486 D10 -3.13742 -0.00000 0.00000 -0.00047 -0.00047 -3.13789 D11 -0.00285 0.00000 0.00000 0.00038 0.00039 -0.00246 D12 -0.00127 -0.00000 0.00000 0.00017 0.00016 -0.00110 D13 3.13330 0.00000 0.00000 0.00102 0.00102 3.13432 D14 -0.00243 0.00000 0.00000 0.00046 0.00046 -0.00196 D15 -3.13489 0.00000 0.00000 -0.00120 -0.00120 -3.13609 D16 3.13854 0.00000 0.00000 0.00048 0.00048 3.13903 D17 0.00608 0.00000 0.00000 -0.00118 -0.00118 0.00490 D18 3.13686 -0.00002 0.00000 0.01032 0.01032 -3.13600 D19 -0.00494 0.00001 0.00000 -0.00214 -0.00213 -0.00707 D20 -0.01396 -0.00001 0.00000 0.01198 0.01199 -0.00196 D21 3.12743 0.00001 0.00000 -0.00047 -0.00047 3.12696 D22 -1.19074 -0.00001 0.00000 0.05489 0.05487 -1.13586 D23 2.98593 0.00002 0.00000 0.05395 0.05396 3.03989 D24 0.93330 0.00005 0.00000 0.05829 0.05829 0.99159 D25 1.95107 -0.00003 0.00000 0.06772 0.06771 2.01878 D26 -0.15545 -0.00000 0.00000 0.06679 0.06679 -0.08866 D27 -2.20808 0.00003 0.00000 0.07112 0.07113 -2.13696 D28 0.00935 -0.00002 0.00000 0.00287 0.00287 0.01222 D29 -3.13129 -0.00001 0.00000 0.00151 0.00151 -3.12978 D30 -3.13244 0.00001 0.00000 -0.00952 -0.00951 3.14123 D31 0.01010 0.00001 0.00000 -0.01088 -0.01087 -0.00077 D32 -3.08775 -0.00009 0.00000 0.01140 0.01138 -3.07637 D33 0.91523 -0.00003 0.00000 0.01050 0.01051 0.92574 D34 -1.03181 0.00002 0.00000 0.00852 0.00854 -1.02327 D35 -1.00420 -0.00004 0.00000 0.00967 0.00965 -0.99456 D36 2.99877 0.00002 0.00000 0.00877 0.00878 3.00755 D37 1.05173 0.00008 0.00000 0.00679 0.00681 1.05854 D38 1.05136 -0.00001 0.00000 0.00665 0.00662 1.05799 D39 -1.22885 0.00005 0.00000 0.00575 0.00576 -1.22309 D40 3.10730 0.00010 0.00000 0.00377 0.00378 3.11108 D41 0.95050 0.00000 0.00000 -0.02839 -0.02839 0.92211 D42 3.11396 -0.00011 0.00000 -0.01911 -0.01911 3.09485 D43 0.51436 -0.00004 0.00000 0.00370 0.00367 0.51803 D44 -2.70984 -0.00005 0.00000 0.00252 0.00250 -2.70734 D45 2.79058 0.00001 0.00000 0.00225 0.00226 2.79285 D46 -0.43362 0.00001 0.00000 0.00108 0.00109 -0.43253 D47 -1.55247 0.00003 0.00000 -0.00550 -0.00549 -1.55796 D48 1.50651 0.00003 0.00000 -0.00667 -0.00666 1.49985 D49 0.68996 0.00011 0.00000 -0.42798 -0.42800 0.26195 D50 2.89673 -0.00011 0.00000 -0.41442 -0.41452 2.48221 D51 -1.35015 -0.00006 0.00000 -0.42506 -0.42494 -1.77510 D52 3.05623 0.00001 0.00000 -0.00222 -0.00222 3.05401 D53 -0.08927 -0.00000 0.00000 -0.00109 -0.00109 -0.09036 D54 -0.00525 0.00001 0.00000 -0.00110 -0.00110 -0.00636 D55 3.13244 -0.00000 0.00000 0.00002 0.00002 3.13246 D56 -3.05988 -0.00001 0.00000 0.00278 0.00278 -3.05711 D57 0.08443 0.00000 0.00000 0.00167 0.00167 0.08610 D58 0.00454 -0.00001 0.00000 0.00172 0.00172 0.00626 D59 -3.13434 -0.00000 0.00000 0.00062 0.00062 -3.13373 D60 0.00264 -0.00000 0.00000 -0.00017 -0.00017 0.00248 D61 3.13872 -0.00001 0.00000 0.00073 0.00073 3.13945 D62 -3.13510 0.00001 0.00000 -0.00128 -0.00128 -3.13637 D63 0.00098 0.00000 0.00000 -0.00038 -0.00038 0.00060 D64 0.00095 -0.00001 0.00000 0.00091 0.00091 0.00186 D65 3.13647 -0.00001 0.00000 0.00149 0.00149 3.13796 D66 -3.13520 0.00000 0.00000 0.00003 0.00003 -3.13517 D67 0.00033 -0.00000 0.00000 0.00060 0.00060 0.00093 D68 -0.00166 0.00001 0.00000 -0.00031 -0.00031 -0.00197 D69 3.13381 0.00000 0.00000 -0.00042 -0.00042 3.13340 D70 -3.13718 0.00001 0.00000 -0.00089 -0.00089 -3.13807 D71 -0.00171 0.00001 0.00000 -0.00099 -0.00099 -0.00271 D72 3.14071 0.00002 0.00000 -0.00697 -0.00697 3.13374 D73 0.00032 0.00001 0.00000 -0.00683 -0.00683 -0.00652 D74 -0.00693 0.00002 0.00000 -0.00640 -0.00640 -0.01333 D75 3.13586 0.00001 0.00000 -0.00626 -0.00626 3.12961 D76 -0.00120 0.00000 0.00000 -0.00104 -0.00104 -0.00225 D77 3.13767 -0.00001 0.00000 0.00006 0.00006 3.13773 D78 -3.13659 0.00001 0.00000 -0.00094 -0.00094 -3.13753 D79 0.00228 -0.00000 0.00000 0.00017 0.00017 0.00244 D80 -2.13155 0.00006 0.00000 0.01796 0.01794 -2.11361 D81 -0.00637 0.00002 0.00000 -0.00193 -0.00193 -0.00830 D82 -3.14081 0.00001 0.00000 -0.00280 -0.00280 3.13957 D83 3.13428 0.00001 0.00000 -0.00058 -0.00058 3.13370 D84 -0.00016 0.00001 0.00000 -0.00145 -0.00145 -0.00161 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.306725 0.001800 NO RMS Displacement 0.059523 0.001200 NO Predicted change in Energy=-1.850425D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.986305 -1.005682 -0.691437 2 8 0 -6.274886 -0.337974 0.354220 3 6 0 -4.942450 -0.084126 0.168497 4 6 0 -4.221278 -0.430496 -0.984994 5 6 0 -2.858553 -0.121854 -1.065595 6 6 0 -2.187539 0.529783 -0.022103 7 6 0 -0.709236 0.867817 -0.120340 8 6 0 0.177090 -0.362809 -0.182052 9 6 0 1.627013 -0.190827 -0.195287 10 6 0 2.291819 0.903130 0.428878 11 6 0 3.672547 0.983917 0.486038 12 6 0 4.454737 -0.036337 -0.087903 13 6 0 3.836664 -1.133518 -0.719567 14 6 0 2.456099 -1.198354 -0.767466 15 1 0 1.983580 -2.048338 -1.261007 16 1 0 4.448720 -1.912854 -1.166747 17 7 0 5.881814 0.044960 -0.035260 18 8 0 6.558910 -0.870641 -0.540614 19 8 0 6.412794 1.028209 0.515673 20 1 0 4.161048 1.828531 0.965431 21 1 0 1.707955 1.705999 0.875036 22 1 0 -0.153208 -1.036054 -0.985446 23 1 0 -0.454034 1.462951 0.771103 24 6 0 -2.930661 0.876779 1.117427 25 6 0 -4.288071 0.573433 1.221453 26 1 0 -4.856054 0.845304 2.110993 27 1 0 -2.439875 1.395029 1.942847 28 1 0 -2.316059 -0.393835 -1.971173 29 1 0 -4.702299 -0.934806 -1.819588 30 1 0 -8.015459 -1.104087 -0.334326 31 1 0 -6.973454 -0.415211 -1.618992 32 1 0 -6.565871 -2.003761 -0.881887 33 8 0 -0.445098 1.688116 -1.298271 34 1 0 -1.043293 2.447836 -1.273263 35 1 0 -0.055678 -1.049567 0.896461 36 8 0 -0.276761 -1.804826 2.003626 37 1 0 -1.096146 -1.464697 2.387462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430157 0.000000 3 C 2.401270 1.369057 0.000000 4 C 2.839434 2.453438 1.403782 0.000000 5 C 4.237863 3.705929 2.422196 1.399563 0.000000 6 C 5.082698 4.195358 2.828913 2.446506 1.401345 7 C 6.575542 5.714508 4.348532 3.842875 2.548043 8 C 7.210201 6.474272 5.139090 4.471571 3.170779 9 C 8.665992 7.922349 6.580393 5.906234 4.569737 10 C 9.538462 8.656462 7.305965 6.796913 5.459888 11 C 10.906699 10.035746 8.686756 8.153342 6.803350 12 C 11.497884 10.742964 9.400806 8.731173 7.378849 13 C 10.823761 10.199478 8.886097 8.092906 6.780054 14 C 9.444676 8.844689 7.540296 6.724901 5.430770 15 H 9.048225 8.586999 7.339721 6.418244 5.214957 16 H 11.480796 10.944830 9.660290 8.797687 7.524238 17 N 12.927603 12.168964 10.826951 10.158766 8.802467 18 O 13.546728 12.875977 11.550010 10.798318 9.461760 19 O 13.606238 12.762044 11.414876 10.838050 9.475281 20 H 11.620734 10.675956 9.336329 8.897795 7.563324 21 H 9.241062 8.256805 6.923268 6.571160 5.287731 22 H 6.839487 6.305312 5.017429 4.112894 2.856760 23 H 7.134685 6.107326 4.785651 4.567401 3.415667 24 C 4.823266 3.638949 2.423036 2.791924 2.401678 25 C 3.665136 2.351636 1.403322 2.425025 2.785236 26 H 3.977151 2.549409 2.155132 3.408187 3.875063 27 H 5.776928 4.498260 3.405745 3.883065 3.395137 28 H 4.880909 4.591609 3.401769 2.145636 1.090111 29 H 2.548417 2.748577 2.175733 1.087316 2.151463 30 H 1.093786 2.022527 3.276665 3.908055 5.300303 31 H 1.099627 2.094642 2.725750 2.824298 4.162297 32 H 1.099636 2.094631 2.724665 2.825404 4.161674 33 O 7.100154 6.389224 5.051576 4.341221 3.025705 34 H 6.898166 6.146462 4.867538 4.297381 3.153031 35 H 7.110340 6.283226 5.034138 4.612521 3.544915 36 O 7.274613 6.391377 5.300676 5.136132 4.349502 37 H 6.662154 5.676524 4.650144 4.712694 4.102793 6 7 8 9 10 6 C 0.000000 7 C 1.519637 0.000000 8 C 2.532543 1.517835 0.000000 9 C 3.885882 2.566010 1.460147 0.000000 10 C 4.517457 3.051101 2.539274 1.424181 0.000000 11 C 5.899581 4.425065 3.805028 2.455288 1.384271 12 C 6.666683 5.242630 4.291120 2.833976 2.414100 13 C 6.288406 5.002961 3.778280 2.458880 2.802393 14 C 5.010529 3.834994 2.496944 1.424739 2.423729 15 H 5.057650 4.129932 2.696026 2.171001 3.414950 16 H 7.163562 5.952446 4.649633 3.445452 3.889474 17 N 8.083915 6.642761 5.721162 4.264332 3.720208 18 O 8.873016 7.484972 6.412027 4.990491 4.721678 19 O 8.631533 7.152171 6.426956 4.989511 4.123787 20 H 6.554885 5.081489 4.689414 3.441860 2.153665 21 H 4.166919 2.745202 2.782256 2.179471 1.088371 22 H 2.741966 2.163863 1.098999 2.123193 3.426208 23 H 2.122502 1.101809 2.154117 2.828366 2.823159 24 C 1.403982 2.543006 3.589338 4.861626 5.267741 25 C 2.441429 3.833423 4.773263 6.130210 6.635648 26 H 3.430834 4.709082 5.661283 6.958639 7.343360 27 H 2.161794 2.744049 3.801802 4.860673 4.992294 28 H 2.160662 2.756670 3.068829 4.329296 5.354895 29 H 3.420525 4.699090 5.178528 6.576629 7.573064 30 H 6.060665 7.570673 8.227426 9.686622 10.528597 31 H 5.133035 6.567537 7.293684 8.720397 9.580035 32 H 5.131069 6.567046 6.974957 8.419115 9.414180 33 O 2.450804 1.459513 2.416476 3.006767 3.330160 34 H 2.560005 1.984259 3.252660 3.905779 4.050478 35 H 2.807657 2.266580 1.299618 2.181926 3.089077 36 O 3.633875 3.441117 2.657552 3.326345 4.050982 37 H 3.312868 3.446650 3.072082 3.963450 4.573943 11 12 13 14 15 11 C 0.000000 12 C 1.407888 0.000000 13 C 2.442120 1.408836 0.000000 14 C 2.795233 2.409698 1.382916 0.000000 15 H 3.885788 3.395724 2.136346 1.090564 0.000000 16 H 3.424241 2.164545 1.087174 2.154176 2.470659 17 N 2.456471 1.430359 2.457585 3.717187 4.591360 18 O 3.581129 2.308366 2.740758 4.122125 4.779078 19 O 2.740765 2.309015 3.582643 4.717994 5.678000 20 H 1.087117 2.161828 3.423182 3.882243 4.972776 21 H 2.128930 3.392315 3.890632 3.419474 4.328244 22 H 4.569677 4.799810 3.999908 2.623421 2.380444 23 H 4.164062 5.204017 5.232002 4.233039 4.732925 24 C 6.634191 7.538615 7.294692 6.072577 6.193789 25 C 8.005047 8.861317 8.525993 7.251128 7.236705 26 H 8.683129 9.607459 9.353670 8.119707 8.156232 27 H 6.297064 7.328604 7.271654 6.167820 6.456656 28 H 6.618119 7.036917 6.322156 4.986949 4.661396 29 H 8.895812 9.362548 8.611819 7.240103 6.800952 30 H 11.901354 12.518251 11.858418 10.480936 10.086184 31 H 10.941940 11.536522 10.871227 9.500257 9.111735 32 H 10.752797 11.222967 10.440134 9.058572 8.557968 33 O 4.542539 5.333584 5.160427 4.126792 4.456563 34 H 5.241884 6.148539 6.078376 5.079004 5.420119 35 H 4.266517 4.726464 4.215320 3.016591 3.132217 36 O 5.067267 5.467094 4.978624 3.938945 3.978224 37 H 5.687843 6.243392 5.839171 4.758461 4.810059 16 17 18 19 20 16 H 0.000000 17 N 2.677136 0.000000 18 O 2.435396 1.245860 0.000000 19 O 3.916374 1.245892 2.177779 0.000000 20 H 4.315889 2.672741 3.911961 2.431699 0.000000 21 H 4.977627 4.583534 5.672292 4.766975 2.457814 22 H 4.688218 6.204267 6.728875 7.044638 5.533947 23 H 6.260058 6.542468 7.506507 6.885316 4.633616 24 C 8.213086 8.926384 9.790533 9.364038 7.156904 25 C 9.392371 10.260856 11.083647 10.733754 8.545667 26 H 10.243526 10.979469 11.843854 11.382681 9.142601 27 H 8.250116 8.659452 9.606195 8.974472 6.686961 28 H 6.979739 8.434775 9.002162 9.186920 7.450870 29 H 9.226263 10.778090 11.333787 11.526152 9.692847 30 H 12.518098 13.947901 14.577698 14.609711 12.591938 31 H 11.528812 12.960628 13.582901 13.632018 11.648637 32 H 11.018649 12.643532 13.178024 13.401186 11.539750 33 O 6.077314 6.657700 7.495159 7.124364 5.134262 34 H 7.013499 7.433947 8.327218 7.798004 5.699162 35 H 5.029085 6.109002 6.771261 6.804652 5.105779 36 O 5.691494 6.745873 7.353384 7.415540 5.828659 37 H 6.601422 7.539268 8.217445 8.130336 6.364401 21 22 23 24 25 21 H 0.000000 22 H 3.800550 0.000000 23 H 2.178089 3.069363 0.000000 24 C 4.718382 3.974325 2.568505 0.000000 25 C 6.111877 4.955598 3.961552 1.394777 0.000000 26 H 6.734582 5.936683 4.642689 2.166864 1.089862 27 H 4.294348 4.440036 2.306765 1.091225 2.147384 28 H 5.357509 2.462119 3.799325 3.395828 3.875216 29 H 7.438159 4.626043 5.523466 3.878995 3.419693 30 H 10.193327 7.889460 8.061439 5.646820 4.373550 31 H 9.278285 6.877688 7.193252 5.049891 4.031975 32 H 9.236087 6.486095 7.218381 5.050695 4.031667 33 O 3.059285 2.757565 2.081607 3.559760 4.728633 34 H 3.568596 3.607296 2.344495 3.427211 4.501731 35 H 3.271698 1.884481 2.546988 3.467732 4.544546 36 O 4.187924 3.088823 3.496985 3.875506 4.728479 37 H 4.494856 3.528367 3.405297 3.234339 3.962567 26 27 28 29 30 26 H 0.000000 27 H 2.483624 0.000000 28 H 4.964988 4.305220 0.000000 29 H 4.317626 4.970172 2.451483 0.000000 30 H 4.445396 6.520600 5.972175 3.634788 0.000000 31 H 4.470466 6.042930 4.670740 2.338453 1.791840 32 H 4.471910 6.046051 4.673254 2.344110 1.791798 33 O 5.638257 3.817052 2.878856 5.027450 8.126250 34 H 5.344009 3.660903 3.190941 5.012890 7.880917 35 H 5.301813 3.571466 3.709802 5.383417 8.054558 36 O 5.291941 3.862878 4.684940 5.912639 8.114463 37 H 4.421476 3.190819 4.651089 5.566363 7.444129 31 32 33 34 35 31 H 0.000000 32 H 1.798038 0.000000 33 O 6.866314 7.160111 0.000000 34 H 6.594192 7.104137 0.967283 0.000000 35 H 7.388202 6.815836 3.530354 4.232601 0.000000 36 O 7.739515 6.922331 4.809522 5.423164 1.358348 37 H 7.189982 6.395086 4.893743 5.358322 1.864937 36 37 36 O 0.000000 37 H 0.966648 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.995170 -1.002160 -0.448484 2 8 0 -6.273606 -0.097118 0.391511 3 6 0 -4.936242 0.075984 0.155268 4 6 0 -4.219208 -0.572235 -0.862709 5 6 0 -2.850759 -0.319326 -1.011576 6 6 0 -2.169889 0.570351 -0.169756 7 6 0 -0.685294 0.844993 -0.342513 8 6 0 0.177911 -0.374396 -0.074579 9 6 0 1.630832 -0.237318 -0.122128 10 6 0 2.314701 0.969844 0.199390 11 6 0 3.696576 1.038508 0.243120 12 6 0 4.460719 -0.109801 -0.039050 13 6 0 3.823529 -1.322853 -0.366637 14 6 0 2.442097 -1.373707 -0.405591 15 1 0 1.954776 -2.314661 -0.663374 16 1 0 4.421815 -2.202552 -0.590536 17 7 0 5.888953 -0.042638 0.000511 18 8 0 6.549836 -1.070185 -0.243510 19 8 0 6.437102 1.040899 0.279309 20 1 0 4.199805 1.970305 0.488761 21 1 0 1.745046 1.871494 0.416355 22 1 0 -0.163227 -1.228199 -0.676612 23 1 0 -0.420894 1.647723 0.364383 24 6 0 -2.908829 1.215914 0.834427 25 6 0 -4.271915 0.974140 1.004560 26 1 0 -4.836615 1.478830 1.788268 27 1 0 -2.410188 1.923061 1.499311 28 1 0 -2.311510 -0.827863 -1.810915 29 1 0 -4.707804 -1.268496 -1.540020 30 1 0 -8.026758 -0.985800 -0.085267 31 1 0 -6.969235 -0.674763 -1.497921 32 1 0 -6.593131 -2.022559 -0.368791 33 8 0 -0.403263 1.324400 -1.691886 34 1 0 -0.987146 2.074661 -1.870285 35 1 0 -0.070035 -0.751436 1.144179 36 8 0 -0.307645 -1.187309 2.408562 37 1 0 -1.121330 -0.744409 2.684543 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0556685 0.0959592 0.0952299 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.1323734113 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.43D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999852 0.017206 -0.000374 -0.000477 Ang= 1.97 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25474188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2415. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 2229 2106. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2415. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2243 2133. Error on total polarization charges = 0.02724 SCF Done: E(RB3LYP) = -1012.24851403 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0062 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 0.000024459 0.000003331 0.000032424 2 8 -0.000089364 -0.000015016 0.000016757 3 6 0.000058407 -0.000081115 -0.000102277 4 6 -0.000211380 -0.000016320 0.000139497 5 6 0.000180451 0.000011613 0.000134954 6 6 -0.000097512 -0.000103627 -0.001080351 7 6 0.001486026 0.000885691 0.001461340 8 6 -0.000410877 -0.000920176 -0.000638175 9 6 -0.000275286 0.001099660 -0.000606751 10 6 -0.000295318 -0.000080853 -0.000022940 11 6 0.000079735 -0.000018443 -0.000011542 12 6 -0.000079210 -0.000003573 0.000007177 13 6 0.000067293 0.000011278 0.000095242 14 6 -0.000281827 -0.000034842 0.000073690 15 1 -0.000003929 0.000001709 -0.000015314 16 1 -0.000017305 0.000014859 -0.000001495 17 7 0.000101650 -0.000003428 -0.000014714 18 8 -0.000013734 0.000038681 -0.000047805 19 8 -0.000058563 -0.000033678 0.000018062 20 1 0.000006602 0.000005403 -0.000016450 21 1 -0.000081001 0.000003730 -0.000024491 22 1 0.000516160 -0.000402523 0.000305664 23 1 0.000363191 0.000152241 -0.000250717 24 6 0.000223825 -0.000246303 0.000166262 25 6 0.000082862 0.000021053 -0.000034439 26 1 -0.000007421 0.000031282 -0.000014712 27 1 0.000003750 -0.000000616 -0.000013865 28 1 0.000046494 0.000068014 0.000024557 29 1 0.000004977 -0.000012590 0.000047566 30 1 -0.000001546 0.000006367 -0.000002369 31 1 -0.000002664 0.000017712 -0.000037989 32 1 0.000006238 -0.000009044 -0.000011404 33 8 -0.000408637 -0.000240263 0.000111432 34 1 -0.000019536 -0.000060262 0.000120563 35 1 -0.000898973 -0.000044162 0.000017685 36 8 0.000163528 -0.000038420 0.000596715 37 1 -0.000161565 -0.000007371 -0.000421788 ------------------------------------------------------------------- Cartesian Forces: Max 0.001486026 RMS 0.000333248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001741181 RMS 0.000280466 Search for a saddle point. Step number 40 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 37 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06057 0.00053 0.00134 0.00376 0.00435 Eigenvalues --- 0.00448 0.00461 0.00735 0.01352 0.01442 Eigenvalues --- 0.01591 0.01704 0.01756 0.01798 0.01838 Eigenvalues --- 0.01996 0.02055 0.02097 0.02146 0.02280 Eigenvalues --- 0.02321 0.02392 0.02433 0.02672 0.02725 Eigenvalues --- 0.02790 0.02808 0.02862 0.03222 0.04192 Eigenvalues --- 0.04747 0.05380 0.05660 0.06393 0.06839 Eigenvalues --- 0.07602 0.07904 0.08309 0.08406 0.09416 Eigenvalues --- 0.10785 0.10797 0.11077 0.11345 0.11404 Eigenvalues --- 0.11725 0.11765 0.12362 0.12455 0.12559 Eigenvalues --- 0.12961 0.14921 0.15713 0.16766 0.17317 Eigenvalues --- 0.17770 0.18080 0.18107 0.18413 0.18841 Eigenvalues --- 0.19418 0.19788 0.20967 0.21677 0.21868 Eigenvalues --- 0.22130 0.24094 0.25562 0.27965 0.29310 Eigenvalues --- 0.32094 0.32683 0.32994 0.33155 0.33914 Eigenvalues --- 0.34031 0.34272 0.34550 0.35488 0.35676 Eigenvalues --- 0.35740 0.35851 0.36105 0.36480 0.36518 Eigenvalues --- 0.36713 0.36789 0.37427 0.39427 0.40392 Eigenvalues --- 0.41138 0.41959 0.44199 0.44871 0.45240 Eigenvalues --- 0.45921 0.46421 0.49078 0.49874 0.50475 Eigenvalues --- 0.51795 0.52328 0.52354 0.52578 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82622 -0.52169 0.05824 0.05282 0.05244 D35 D44 D46 R16 D36 1 -0.05104 0.04920 -0.04818 -0.04661 0.04643 RFO step: Lambda0=1.013517127D-07 Lambda=-2.84144985D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03832281 RMS(Int)= 0.00755255 Iteration 2 RMS(Cart)= 0.00785095 RMS(Int)= 0.00023761 Iteration 3 RMS(Cart)= 0.00024071 RMS(Int)= 0.00001243 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70261 -0.00001 0.00000 -0.00017 -0.00017 2.70243 R2 2.06696 -0.00000 0.00000 0.00002 0.00002 2.06698 R3 2.07799 0.00004 0.00000 0.00019 0.00019 2.07818 R4 2.07801 0.00001 0.00000 0.00007 0.00007 2.07808 R5 2.58714 0.00006 0.00000 0.00056 0.00056 2.58770 R6 2.65276 -0.00013 0.00000 -0.00069 -0.00069 2.65207 R7 2.65189 0.00004 0.00000 0.00031 0.00031 2.65220 R8 2.64479 0.00016 0.00000 0.00085 0.00085 2.64564 R9 2.05473 -0.00003 0.00000 -0.00010 -0.00010 2.05463 R10 2.64816 -0.00022 0.00000 -0.00106 -0.00106 2.64710 R11 2.06001 -0.00001 0.00000 -0.00008 -0.00008 2.05993 R12 2.87170 -0.00020 0.00000 0.00062 0.00062 2.87232 R13 2.65314 -0.00010 0.00000 -0.00000 -0.00000 2.65314 R14 2.86829 -0.00058 0.00000 -0.00007 -0.00007 2.86822 R15 2.08212 0.00014 0.00000 -0.00057 -0.00057 2.08155 R16 2.75808 -0.00022 0.00000 -0.00220 -0.00220 2.75588 R17 2.75928 -0.00072 0.00000 -0.00060 -0.00060 2.75868 R18 2.07681 -0.00013 0.00000 -0.00056 -0.00056 2.07624 R19 2.45592 0.00037 0.00000 0.00019 0.00019 2.45612 R20 2.69131 -0.00028 0.00000 -0.00060 -0.00060 2.69071 R21 2.69237 -0.00021 0.00000 -0.00030 -0.00030 2.69207 R22 2.61589 0.00005 0.00000 0.00023 0.00023 2.61613 R23 2.05672 0.00004 0.00000 -0.00016 -0.00016 2.05656 R24 2.66052 0.00001 0.00000 -0.00009 -0.00009 2.66043 R25 2.05435 -0.00000 0.00000 -0.00001 -0.00001 2.05434 R26 2.66231 -0.00001 0.00000 -0.00017 -0.00017 2.66215 R27 2.70299 0.00003 0.00000 0.00034 0.00034 2.70333 R28 2.61333 0.00003 0.00000 0.00017 0.00017 2.61350 R29 2.05446 -0.00002 0.00000 -0.00004 -0.00004 2.05442 R30 2.06087 0.00001 0.00000 0.00003 0.00003 2.06090 R31 2.35433 -0.00002 0.00000 -0.00011 -0.00011 2.35423 R32 2.35439 -0.00004 0.00000 -0.00014 -0.00014 2.35425 R33 3.93367 -0.00024 0.00000 -0.00198 -0.00198 3.93168 R34 2.63575 -0.00002 0.00000 -0.00021 -0.00021 2.63554 R35 2.06212 -0.00001 0.00000 -0.00020 -0.00020 2.06192 R36 2.05954 -0.00000 0.00000 0.00004 0.00004 2.05958 R37 1.82790 -0.00003 0.00000 -0.00012 -0.00012 1.82778 R38 2.56690 0.00017 0.00000 0.00314 0.00314 2.57005 R39 1.82670 -0.00003 0.00000 -0.00006 -0.00006 1.82664 A1 1.84558 0.00000 0.00000 0.00007 0.00007 1.84565 A2 1.93930 0.00000 0.00000 -0.00002 -0.00002 1.93928 A3 1.93928 0.00001 0.00000 0.00029 0.00029 1.93957 A4 1.91209 -0.00001 0.00000 -0.00006 -0.00006 1.91203 A5 1.91201 0.00001 0.00000 -0.00005 -0.00005 1.91196 A6 1.91434 -0.00001 0.00000 -0.00022 -0.00022 1.91412 A7 2.06181 -0.00009 0.00000 -0.00042 -0.00042 2.06139 A8 2.17209 -0.00004 0.00000 0.00006 0.00006 2.17215 A9 2.02520 0.00007 0.00000 0.00008 0.00008 2.02528 A10 2.08588 -0.00004 0.00000 -0.00014 -0.00015 2.08573 A11 2.08647 0.00001 0.00000 0.00011 0.00011 2.08658 A12 2.11517 -0.00002 0.00000 -0.00002 -0.00002 2.11516 A13 2.08154 0.00002 0.00000 -0.00009 -0.00009 2.08145 A14 2.12456 -0.00003 0.00000 -0.00025 -0.00025 2.12432 A15 2.06846 0.00009 0.00000 0.00133 0.00133 2.06979 A16 2.09014 -0.00006 0.00000 -0.00109 -0.00109 2.08905 A17 2.11895 0.00019 0.00000 -0.00019 -0.00021 2.11874 A18 2.05540 0.00008 0.00000 0.00044 0.00043 2.05583 A19 2.10876 -0.00027 0.00000 -0.00013 -0.00015 2.10861 A20 1.97179 -0.00074 0.00000 -0.00660 -0.00660 1.96519 A21 1.86834 0.00057 0.00000 0.00581 0.00581 1.87415 A22 1.93184 -0.00029 0.00000 -0.00217 -0.00217 1.92967 A23 1.91301 -0.00004 0.00000 0.00012 0.00013 1.91315 A24 1.89356 0.00062 0.00000 0.00285 0.00284 1.89640 A25 2.07684 -0.00174 0.00000 -0.01018 -0.01013 2.06671 A26 1.92933 0.00137 0.00000 0.00835 0.00836 1.93770 A27 1.86514 -0.00066 0.00000 -0.01042 -0.01037 1.85477 A28 1.94332 -0.00002 0.00000 -0.00091 -0.00094 1.94238 A29 1.82101 0.00160 0.00000 0.01707 0.01703 1.83804 A30 1.80196 -0.00042 0.00000 -0.00322 -0.00321 1.79875 A31 2.15320 -0.00024 0.00000 0.00011 0.00011 2.15331 A32 2.09231 -0.00002 0.00000 -0.00053 -0.00053 2.09179 A33 2.03484 0.00026 0.00000 0.00048 0.00048 2.03532 A34 2.12766 -0.00010 0.00000 -0.00033 -0.00033 2.12734 A35 2.08964 -0.00003 0.00000 0.00018 0.00018 2.08982 A36 2.06588 0.00012 0.00000 0.00014 0.00014 2.06602 A37 2.08867 -0.00004 0.00000 -0.00001 -0.00001 2.08866 A38 2.10802 0.00003 0.00000 0.00009 0.00009 2.10811 A39 2.08649 0.00001 0.00000 -0.00009 -0.00009 2.08640 A40 2.09833 0.00002 0.00000 0.00021 0.00021 2.09854 A41 2.09221 -0.00002 0.00000 -0.00015 -0.00015 2.09206 A42 2.09263 -0.00000 0.00000 -0.00007 -0.00007 2.09256 A43 2.08290 -0.00001 0.00000 -0.00026 -0.00026 2.08264 A44 2.08944 0.00002 0.00000 0.00013 0.00013 2.08957 A45 2.11083 -0.00000 0.00000 0.00013 0.00013 2.11096 A46 2.13396 -0.00013 0.00000 -0.00010 -0.00010 2.13387 A47 2.07234 0.00006 0.00000 0.00006 0.00006 2.07239 A48 2.07688 0.00007 0.00000 0.00004 0.00004 2.07692 A49 2.07777 0.00002 0.00000 0.00007 0.00007 2.07784 A50 2.07869 -0.00006 0.00000 -0.00024 -0.00024 2.07845 A51 2.12673 0.00004 0.00000 0.00017 0.00017 2.12690 A52 2.11987 -0.00003 0.00000 -0.00025 -0.00025 2.11962 A53 2.08663 0.00001 0.00000 0.00006 0.00006 2.08669 A54 2.07668 0.00003 0.00000 0.00019 0.00019 2.07687 A55 2.09412 0.00002 0.00000 0.00012 0.00012 2.09424 A56 2.07863 -0.00001 0.00000 -0.00015 -0.00015 2.07848 A57 2.11042 -0.00001 0.00000 0.00002 0.00002 2.11044 A58 1.88456 -0.00010 0.00000 -0.00078 -0.00079 1.88378 A59 1.62743 -0.00010 0.00000 -0.00426 -0.00426 1.62317 A60 1.84001 -0.00058 0.00000 -0.01573 -0.01573 1.82428 A61 3.15440 -0.00055 0.00000 -0.00280 -0.00280 3.15160 A62 3.10868 0.00028 0.00000 0.01623 0.01621 3.12489 D1 3.14020 0.00001 0.00000 0.00265 0.00265 -3.14033 D2 -1.06966 -0.00000 0.00000 0.00261 0.00261 -1.06706 D3 1.06699 -0.00001 0.00000 0.00252 0.00252 1.06951 D4 0.00436 -0.00003 0.00000 -0.00410 -0.00410 0.00026 D5 3.14088 -0.00005 0.00000 -0.00473 -0.00473 3.13615 D6 -3.14071 -0.00004 0.00000 -0.00140 -0.00140 3.14107 D7 0.00149 -0.00003 0.00000 -0.00144 -0.00144 0.00006 D8 0.00612 -0.00003 0.00000 -0.00075 -0.00075 0.00537 D9 -3.13486 -0.00002 0.00000 -0.00079 -0.00079 -3.13565 D10 -3.13789 0.00002 0.00000 0.00022 0.00022 -3.13767 D11 -0.00246 0.00001 0.00000 -0.00039 -0.00039 -0.00285 D12 -0.00110 0.00000 0.00000 -0.00038 -0.00038 -0.00148 D13 3.13432 -0.00000 0.00000 -0.00098 -0.00098 3.13334 D14 -0.00196 0.00000 0.00000 -0.00003 -0.00003 -0.00199 D15 -3.13609 0.00002 0.00000 0.00119 0.00119 -3.13490 D16 3.13903 -0.00001 0.00000 0.00001 0.00001 3.13904 D17 0.00490 0.00001 0.00000 0.00122 0.00122 0.00612 D18 -3.13600 -0.00006 0.00000 -0.00830 -0.00830 3.13888 D19 -0.00707 0.00005 0.00000 0.00188 0.00188 -0.00519 D20 -0.00196 -0.00007 0.00000 -0.00952 -0.00952 -0.01148 D21 3.12696 0.00003 0.00000 0.00067 0.00067 3.12763 D22 -1.13586 -0.00008 0.00000 -0.03361 -0.03362 -1.16948 D23 3.03989 0.00003 0.00000 -0.03367 -0.03366 3.00623 D24 0.99159 -0.00002 0.00000 -0.03618 -0.03618 0.95541 D25 2.01878 -0.00019 0.00000 -0.04410 -0.04411 1.97467 D26 -0.08866 -0.00008 0.00000 -0.04416 -0.04416 -0.13281 D27 -2.13696 -0.00013 0.00000 -0.04668 -0.04667 -2.18363 D28 0.01222 -0.00007 0.00000 -0.00304 -0.00304 0.00919 D29 -3.12978 -0.00004 0.00000 -0.00123 -0.00123 -3.13101 D30 3.14123 0.00004 0.00000 0.00708 0.00708 -3.13487 D31 -0.00077 0.00007 0.00000 0.00889 0.00889 0.00812 D32 -3.07637 -0.00044 0.00000 -0.01051 -0.01054 -3.08691 D33 0.92574 -0.00015 0.00000 -0.00806 -0.00806 0.91768 D34 -1.02327 0.00003 0.00000 -0.00281 -0.00279 -1.02606 D35 -0.99456 -0.00022 0.00000 -0.00735 -0.00738 -1.00193 D36 3.00755 0.00007 0.00000 -0.00490 -0.00490 3.00265 D37 1.05854 0.00025 0.00000 0.00035 0.00038 1.05891 D38 1.05799 -0.00002 0.00000 -0.00534 -0.00536 1.05263 D39 -1.22309 0.00026 0.00000 -0.00289 -0.00289 -1.22598 D40 3.11108 0.00045 0.00000 0.00236 0.00239 3.11347 D41 0.92211 0.00039 0.00000 0.01408 0.01408 0.93620 D42 3.09485 -0.00031 0.00000 0.00629 0.00628 3.10113 D43 0.51803 -0.00035 0.00000 -0.00344 -0.00347 0.51456 D44 -2.70734 -0.00036 0.00000 -0.00239 -0.00242 -2.70976 D45 2.79285 -0.00003 0.00000 -0.00181 -0.00180 2.79104 D46 -0.43253 -0.00004 0.00000 -0.00077 -0.00076 -0.43328 D47 -1.55796 0.00030 0.00000 0.00288 0.00290 -1.55506 D48 1.49985 0.00029 0.00000 0.00392 0.00395 1.50380 D49 0.26195 0.00100 0.00000 0.25551 0.25554 0.51750 D50 2.48221 -0.00047 0.00000 0.24452 0.24443 2.72665 D51 -1.77510 0.00004 0.00000 0.25180 0.25185 -1.52325 D52 3.05401 0.00000 0.00000 0.00219 0.00219 3.05620 D53 -0.09036 -0.00002 0.00000 0.00087 0.00087 -0.08949 D54 -0.00636 0.00002 0.00000 0.00122 0.00122 -0.00513 D55 3.13246 -0.00000 0.00000 -0.00010 -0.00010 3.13236 D56 -3.05711 0.00001 0.00000 -0.00291 -0.00291 -3.06002 D57 0.08610 0.00003 0.00000 -0.00179 -0.00179 0.08431 D58 0.00626 -0.00002 0.00000 -0.00195 -0.00195 0.00431 D59 -3.13373 -0.00001 0.00000 -0.00082 -0.00082 -3.13455 D60 0.00248 -0.00000 0.00000 0.00029 0.00029 0.00277 D61 3.13945 -0.00003 0.00000 -0.00089 -0.00089 3.13856 D62 -3.13637 0.00002 0.00000 0.00159 0.00159 -3.13478 D63 0.00060 -0.00000 0.00000 0.00042 0.00042 0.00101 D64 0.00186 -0.00002 0.00000 -0.00118 -0.00118 0.00068 D65 3.13796 -0.00003 0.00000 -0.00181 -0.00181 3.13615 D66 -3.13517 0.00000 0.00000 -0.00002 -0.00002 -3.13519 D67 0.00093 -0.00001 0.00000 -0.00065 -0.00065 0.00028 D68 -0.00197 0.00002 0.00000 0.00048 0.00048 -0.00149 D69 3.13340 0.00000 0.00000 0.00064 0.00064 3.13404 D70 -3.13807 0.00003 0.00000 0.00112 0.00112 -3.13696 D71 -0.00271 0.00001 0.00000 0.00128 0.00128 -0.00143 D72 3.13374 0.00007 0.00000 0.01018 0.01018 -3.13927 D73 -0.00652 0.00004 0.00000 0.00996 0.00996 0.00345 D74 -0.01333 0.00005 0.00000 0.00955 0.00955 -0.00378 D75 3.12961 0.00003 0.00000 0.00933 0.00933 3.13894 D76 -0.00225 0.00000 0.00000 0.00113 0.00113 -0.00111 D77 3.13773 -0.00001 0.00000 0.00000 0.00000 3.13774 D78 -3.13753 0.00002 0.00000 0.00097 0.00097 -3.13657 D79 0.00244 0.00001 0.00000 -0.00016 -0.00016 0.00228 D80 -2.11361 0.00011 0.00000 -0.00656 -0.00657 -2.12018 D81 -0.00830 0.00005 0.00000 0.00233 0.00233 -0.00597 D82 3.13957 0.00005 0.00000 0.00295 0.00295 -3.14066 D83 3.13370 0.00001 0.00000 0.00054 0.00054 3.13424 D84 -0.00161 0.00002 0.00000 0.00115 0.00115 -0.00046 Item Value Threshold Converged? Maximum Force 0.001741 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.259392 0.001800 NO RMS Displacement 0.040790 0.001200 NO Predicted change in Energy=-1.705404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.979356 -0.995557 -0.695877 2 8 0 -6.261222 -0.356784 0.363057 3 6 0 -4.930292 -0.095779 0.174307 4 6 0 -4.216679 -0.412367 -0.991926 5 6 0 -2.855065 -0.097545 -1.075166 6 6 0 -2.178875 0.531099 -0.021712 7 6 0 -0.699532 0.866451 -0.118533 8 6 0 0.177609 -0.371534 -0.160104 9 6 0 1.626637 -0.195741 -0.182936 10 6 0 2.290562 0.913828 0.413260 11 6 0 3.671423 1.000595 0.460597 12 6 0 4.453893 -0.029077 -0.095755 13 6 0 3.836405 -1.142485 -0.698749 14 6 0 2.455736 -1.213432 -0.736410 15 1 0 1.983318 -2.076004 -1.207745 16 1 0 4.448703 -1.929411 -1.132036 17 7 0 5.881109 0.059512 -0.055098 18 8 0 6.558704 -0.859069 -0.554201 19 8 0 6.411307 1.052162 0.479315 20 1 0 4.159745 1.857511 0.917809 21 1 0 1.706334 1.724703 0.843985 22 1 0 -0.152886 -1.062456 -0.947849 23 1 0 -0.441247 1.473180 0.763786 24 6 0 -2.913867 0.846757 1.132114 25 6 0 -4.269781 0.537983 1.238187 26 1 0 -4.832318 0.787760 2.137638 27 1 0 -2.418203 1.345741 1.966304 28 1 0 -2.317526 -0.344752 -1.990694 29 1 0 -4.702226 -0.898298 -1.834691 30 1 0 -8.006379 -1.103283 -0.335302 31 1 0 -6.971917 -0.380033 -1.607180 32 1 0 -6.560748 -1.988271 -0.916267 33 8 0 -0.432668 1.667400 -1.307668 34 1 0 -1.022538 2.433704 -1.289121 35 1 0 -0.070986 -1.030794 0.932072 36 8 0 -0.315244 -1.740086 2.066477 37 1 0 -1.233410 -1.534487 2.287942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430066 0.000000 3 C 2.401143 1.369353 0.000000 4 C 2.839039 2.453412 1.403414 0.000000 5 C 4.237931 3.706427 2.422344 1.400012 0.000000 6 C 5.082302 4.195467 2.828726 2.446239 1.400783 7 C 6.575454 5.714948 4.348674 3.842982 2.547697 8 C 7.204069 6.460067 5.126258 4.472512 3.179548 9 C 8.658287 7.908373 6.567414 5.903027 4.570708 10 C 9.529287 8.645807 7.295007 6.788042 5.451217 11 C 10.897760 10.025440 8.676030 8.144228 6.794081 12 C 11.489710 10.729940 9.388307 8.725185 7.374606 13 C 10.816760 10.183656 8.872023 8.091427 6.783021 14 C 9.437695 8.827686 7.525421 6.725185 5.437331 15 H 9.042063 8.567122 7.323207 6.422946 5.228942 16 H 11.474444 10.927532 9.645428 8.798289 7.530205 17 N 12.919572 12.156660 10.814950 10.152125 8.796929 18 O 13.539490 12.862510 11.537346 10.793518 9.458878 19 O 13.597210 12.751143 11.403625 10.828827 9.465934 20 H 11.611355 10.668056 9.327213 8.886164 7.549951 21 H 9.231046 8.248990 6.914291 6.558942 5.273528 22 H 6.831447 6.287148 5.001730 4.115698 2.872114 23 H 7.139479 6.114039 4.791726 4.570744 3.416935 24 C 4.823265 3.639334 2.423167 2.791820 2.401510 25 C 3.665262 2.352084 1.403485 2.424745 2.785125 26 H 3.977285 2.549683 2.155205 3.407857 3.874972 27 H 5.776937 4.498643 3.405851 3.882858 3.394770 28 H 4.881881 4.592715 3.402317 2.146832 1.090069 29 H 2.547878 2.748418 2.175344 1.087261 2.151763 30 H 1.093798 2.022508 3.276748 3.907730 5.300466 31 H 1.099726 2.094626 2.724468 2.823281 4.160685 32 H 1.099675 2.094788 2.725668 2.825572 4.163193 33 O 7.093995 6.392237 5.053086 4.329418 3.006177 34 H 6.898946 6.161196 4.879595 4.288471 3.132277 35 H 7.097679 6.252767 5.006128 4.612049 3.556833 36 O 7.252262 6.337966 5.251925 5.132043 4.361027 37 H 6.496886 5.510995 4.494916 4.573466 4.000634 6 7 8 9 10 6 C 0.000000 7 C 1.519964 0.000000 8 C 2.527235 1.517798 0.000000 9 C 3.877655 2.558019 1.459831 0.000000 10 C 4.506833 3.037385 2.538793 1.423864 0.000000 11 C 5.888891 4.411195 3.804569 2.454894 1.384395 12 C 6.656793 5.230706 4.290457 2.833506 2.414160 13 C 6.280355 4.994718 3.777737 2.458752 2.802610 14 C 5.003379 3.829283 2.496154 1.424582 2.423688 15 H 5.052476 4.128209 2.695061 2.170909 3.414843 16 H 7.156236 5.945449 4.649073 3.445353 3.889669 17 N 8.073838 6.630235 5.720729 4.264039 3.720383 18 O 8.863487 7.473233 6.411815 4.990303 4.721884 19 O 8.620544 7.138344 6.426100 4.988879 4.123596 20 H 6.543712 5.066437 4.689130 3.441529 2.153823 21 H 4.155595 2.729694 2.781978 2.179225 1.088284 22 H 2.738938 2.169624 1.098701 2.122025 3.424727 23 H 2.126941 1.101507 2.153956 2.820944 2.810431 24 C 1.403982 2.543183 3.565288 4.840695 5.254267 25 C 2.441164 3.833440 4.749918 6.109476 6.622678 26 H 3.430660 4.709184 5.632313 6.933285 7.329719 27 H 2.161742 2.744102 3.769468 4.832818 4.977043 28 H 2.159451 2.754978 3.094749 4.341269 5.347662 29 H 3.420141 4.699052 5.185992 6.578479 7.565458 30 H 6.060474 7.570790 8.218505 9.676872 10.519319 31 H 5.130021 6.566019 7.294506 8.717658 9.568164 32 H 5.133056 6.568079 6.970730 8.413335 9.409330 33 O 2.448286 1.458348 2.417973 2.996173 3.308389 34 H 2.561903 1.982647 3.253365 3.893039 4.023027 35 H 2.791489 2.257959 1.299720 2.196015 3.102842 36 O 3.604432 3.422862 2.659606 3.348995 4.070211 37 H 3.239607 3.441025 3.055547 4.009657 4.682634 11 12 13 14 15 11 C 0.000000 12 C 1.407839 0.000000 13 C 2.442150 1.408748 0.000000 14 C 2.795110 2.409517 1.383004 0.000000 15 H 3.885682 3.395611 2.136461 1.090580 0.000000 16 H 3.424263 2.164527 1.087152 2.154312 2.470899 17 N 2.456479 1.430541 2.457620 3.717224 4.591492 18 O 3.581138 2.308525 2.740826 4.122271 4.779352 19 O 2.740433 2.308951 3.582517 4.717780 5.677912 20 H 1.087109 2.161724 3.423125 3.882111 4.972661 21 H 2.129060 3.392335 3.890758 3.419341 4.328012 22 H 4.567849 4.797536 3.997862 2.621528 2.378696 23 H 4.150821 5.192108 5.222932 4.226226 4.728864 24 C 6.621227 7.520547 7.271541 6.047181 6.164405 25 C 7.992583 8.843272 8.502115 7.224893 7.205329 26 H 8.670143 9.585874 9.322966 8.085831 8.114532 27 H 6.282502 7.305335 7.239745 6.132644 6.415319 28 H 6.609561 7.038648 6.338483 5.011174 4.701861 29 H 8.887752 9.360233 8.617320 7.248582 6.817371 30 H 11.892470 12.508785 11.848425 10.470381 10.074790 31 H 10.929891 11.530686 10.873197 9.504390 9.123163 32 H 10.748321 11.217575 10.433765 9.051503 8.549487 33 O 4.518291 5.312743 5.146962 4.119273 4.456461 34 H 5.210430 6.122148 6.061930 5.070057 5.420263 35 H 4.284210 4.747041 4.235536 3.033400 3.145068 36 O 5.097421 5.508854 5.023923 3.976415 4.014569 37 H 5.815773 6.347731 5.897204 4.781169 4.781256 16 17 18 19 20 16 H 0.000000 17 N 2.677200 0.000000 18 O 2.435494 1.245804 0.000000 19 O 3.916382 1.245818 2.177770 0.000000 20 H 4.315802 2.672536 3.911729 2.431131 0.000000 21 H 4.977730 4.583662 5.672415 4.766767 2.458112 22 H 4.686166 6.202009 6.726200 7.042516 5.532239 23 H 6.251670 6.530024 7.495051 6.871367 4.619584 24 C 8.187852 8.909592 9.771545 9.350252 7.148673 25 C 9.365787 10.244125 11.064380 10.720351 8.538191 26 H 10.208386 10.959743 11.820043 11.368336 9.137261 27 H 8.214666 8.638231 9.581179 8.958660 6.680618 28 H 7.002163 8.433717 9.006414 9.178499 7.434002 29 H 9.235605 10.774568 11.333566 11.518226 9.680148 30 H 12.507851 13.938900 14.568775 14.600659 12.583766 31 H 11.535029 12.953858 13.579983 13.620401 11.631684 32 H 11.011722 12.638625 13.172935 13.396496 11.536154 33 O 6.065944 6.634607 7.471950 7.100128 5.106774 34 H 6.999708 7.404049 8.298053 7.765183 5.662030 35 H 5.049321 6.131126 6.796417 6.823769 5.122655 36 O 5.741213 6.792233 7.409137 7.454008 5.855568 37 H 6.643690 7.658136 8.321719 8.270646 6.516827 21 22 23 24 25 21 H 0.000000 22 H 3.799424 0.000000 23 H 2.163746 3.072832 0.000000 24 C 4.711694 3.948969 2.577192 0.000000 25 C 6.105543 4.928386 3.969550 1.394668 0.000000 26 H 6.730926 5.902594 4.651750 2.166798 1.089884 27 H 4.291272 4.407195 2.317465 1.091119 2.147317 28 H 5.339428 2.507646 3.796374 3.395179 3.875073 29 H 7.424626 4.637880 5.525570 3.878837 3.419428 30 H 10.184548 7.877452 8.067056 5.647092 4.373990 31 H 9.260138 6.884737 7.190656 5.047427 4.029938 32 H 9.231972 6.474475 7.228590 5.053018 4.033877 33 O 3.034505 2.767645 2.080557 3.575240 4.741350 34 H 3.535472 3.618825 2.339857 3.458020 4.530522 35 H 3.280150 1.881971 2.536789 3.412797 4.492733 36 O 4.193570 3.093818 3.469576 3.783864 4.638322 37 H 4.620544 3.443936 3.463616 3.135315 3.823176 26 27 28 29 30 26 H 0.000000 27 H 2.483676 0.000000 28 H 4.964865 4.304153 0.000000 29 H 4.317303 4.969912 2.453068 0.000000 30 H 4.445913 6.520952 5.973169 3.634229 0.000000 31 H 4.468252 6.040231 4.670298 2.339200 1.791892 32 H 4.474389 6.048597 4.675519 2.342146 1.791808 33 O 5.656927 3.842488 2.840417 5.008960 8.123010 34 H 5.382029 3.705312 3.144681 4.993995 7.886323 35 H 5.237443 3.496710 3.749687 5.396380 8.036290 36 O 5.176777 3.735613 4.734630 5.930710 8.082550 37 H 4.285740 3.130959 4.571379 5.425267 7.276020 31 32 33 34 35 31 H 0.000000 32 H 1.798013 0.000000 33 O 6.858824 7.146362 0.000000 34 H 6.588884 7.096806 0.967219 0.000000 35 H 7.382014 6.815433 3.525266 4.223966 0.000000 36 O 7.723780 6.925653 4.796833 5.401928 1.360012 37 H 7.031017 6.233250 4.880747 5.346624 1.855618 36 37 36 O 0.000000 37 H 0.966615 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990241 -0.976903 -0.491993 2 8 0 -6.263308 -0.114395 0.387062 3 6 0 -4.926479 0.067495 0.152685 4 6 0 -4.214850 -0.535970 -0.895640 5 6 0 -2.846658 -0.276892 -1.040416 6 6 0 -2.161847 0.575266 -0.164600 7 6 0 -0.675469 0.848708 -0.326467 8 6 0 0.175906 -0.379024 -0.058989 9 6 0 1.628357 -0.241837 -0.110690 10 6 0 2.312769 0.966212 0.204886 11 6 0 3.694931 1.035361 0.242215 12 6 0 4.458088 -0.113275 -0.041050 13 6 0 3.820050 -1.327586 -0.361874 14 6 0 2.438369 -1.379049 -0.393646 15 1 0 1.950047 -2.320920 -0.646202 16 1 0 4.417617 -2.207667 -0.586084 17 7 0 5.886659 -0.044867 -0.010227 18 8 0 6.547040 -1.069857 -0.265807 19 8 0 6.435196 1.037361 0.272532 20 1 0 4.199094 1.968018 0.482582 21 1 0 1.743773 1.868362 0.421062 22 1 0 -0.165665 -1.233816 -0.658824 23 1 0 -0.408227 1.646144 0.384868 24 6 0 -2.894819 1.175232 0.871721 25 6 0 -4.257281 0.927446 1.037235 26 1 0 -4.818169 1.398540 1.844281 27 1 0 -2.392296 1.851936 1.564600 28 1 0 -2.310643 -0.748910 -1.863907 29 1 0 -4.706953 -1.202285 -1.599909 30 1 0 -8.020744 -0.974293 -0.125316 31 1 0 -6.966288 -0.600890 -1.525162 32 1 0 -6.591466 -2.001274 -0.461545 33 8 0 -0.387161 1.332259 -1.671768 34 1 0 -0.961042 2.091376 -1.844727 35 1 0 -0.090796 -0.748991 1.158085 36 8 0 -0.354374 -1.157337 2.428286 37 1 0 -1.268962 -0.886614 2.585075 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0574648 0.0960839 0.0954917 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.2461982829 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.53D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999982 -0.005961 0.000500 0.000411 Ang= -0.69 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 421. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 666 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 421. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2079 232. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24868549 A.U. after 13 cycles NFock= 13 Conv=0.56D-08 -V/T= 2.0062 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 -0.000006505 -0.000005609 -0.000008718 2 8 0.000024494 0.000004051 0.000002768 3 6 -0.000016287 -0.000007708 -0.000004223 4 6 0.000012745 0.000008993 -0.000004024 5 6 -0.000011897 -0.000034899 -0.000009179 6 6 0.000023219 -0.000007780 -0.000010216 7 6 -0.000056641 0.000068335 0.000077901 8 6 0.000001324 -0.000060673 0.000001081 9 6 0.000030950 -0.000050111 -0.000008936 10 6 0.000001928 -0.000002663 -0.000008401 11 6 0.000008765 0.000000561 -0.000004807 12 6 -0.000020527 -0.000004822 0.000006553 13 6 0.000010484 0.000009239 -0.000010608 14 6 -0.000011267 -0.000001957 0.000021737 15 1 0.000001368 0.000000904 0.000002342 16 1 0.000001424 -0.000000691 0.000000116 17 7 0.000018941 0.000003391 -0.000004054 18 8 -0.000005707 0.000004560 0.000011096 19 8 -0.000004293 -0.000001405 -0.000006854 20 1 -0.000001568 -0.000000084 0.000000450 21 1 0.000004229 0.000002215 -0.000000152 22 1 -0.000043318 0.000057276 -0.000040991 23 1 0.000008188 -0.000049736 -0.000022018 24 6 0.000011882 -0.000016410 0.000030797 25 6 -0.000001876 -0.000011407 0.000013885 26 1 0.000001960 0.000001175 -0.000001209 27 1 0.000008630 0.000003564 0.000014798 28 1 0.000005842 -0.000005192 0.000001780 29 1 0.000003758 -0.000003036 0.000002326 30 1 0.000001435 -0.000001014 0.000000443 31 1 0.000000393 -0.000000963 0.000002547 32 1 -0.000002726 -0.000001465 0.000002124 33 8 0.000038580 0.000008614 -0.000072962 34 1 -0.000032115 -0.000020446 0.000026204 35 1 0.000033189 0.000039818 -0.000028804 36 8 -0.000005373 0.000092343 0.000124341 37 1 -0.000033627 -0.000016969 -0.000097131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124341 RMS 0.000027889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242839 RMS 0.000043181 Search for a saddle point. Step number 41 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06057 0.00027 0.00080 0.00318 0.00435 Eigenvalues --- 0.00448 0.00467 0.00744 0.01352 0.01444 Eigenvalues --- 0.01593 0.01704 0.01755 0.01798 0.01838 Eigenvalues --- 0.01996 0.02055 0.02092 0.02144 0.02268 Eigenvalues --- 0.02315 0.02392 0.02425 0.02613 0.02724 Eigenvalues --- 0.02790 0.02809 0.02859 0.03221 0.04200 Eigenvalues --- 0.04676 0.05369 0.05585 0.06439 0.06759 Eigenvalues --- 0.07594 0.07952 0.08309 0.08406 0.09549 Eigenvalues --- 0.10785 0.10797 0.11077 0.11345 0.11412 Eigenvalues --- 0.11727 0.11773 0.12386 0.12456 0.12560 Eigenvalues --- 0.13026 0.14954 0.15792 0.16805 0.17317 Eigenvalues --- 0.17775 0.18080 0.18109 0.18413 0.18841 Eigenvalues --- 0.19420 0.19791 0.20979 0.21696 0.21873 Eigenvalues --- 0.22130 0.24099 0.25565 0.27966 0.29314 Eigenvalues --- 0.32097 0.32685 0.32995 0.33155 0.33907 Eigenvalues --- 0.34032 0.34272 0.34550 0.35488 0.35676 Eigenvalues --- 0.35740 0.35851 0.36105 0.36481 0.36520 Eigenvalues --- 0.36714 0.36790 0.37427 0.39430 0.40393 Eigenvalues --- 0.41139 0.41959 0.44199 0.44871 0.45244 Eigenvalues --- 0.45921 0.46421 0.49079 0.49874 0.50489 Eigenvalues --- 0.51795 0.52328 0.52354 0.52579 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82629 -0.52150 0.05823 0.05346 0.05295 D35 D44 D46 D36 R16 1 -0.05080 0.04923 -0.04797 0.04709 -0.04651 RFO step: Lambda0=2.930990103D-10 Lambda=-2.36863747D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01345522 RMS(Int)= 0.00065439 Iteration 2 RMS(Cart)= 0.00069664 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000289 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00001 0.00000 0.00004 0.00004 2.70247 R2 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06697 R3 2.07818 0.00000 0.00000 0.00001 0.00001 2.07819 R4 2.07808 -0.00000 0.00000 -0.00000 -0.00000 2.07808 R5 2.58770 -0.00002 0.00000 -0.00005 -0.00005 2.58766 R6 2.65207 0.00000 0.00000 -0.00012 -0.00012 2.65195 R7 2.65220 0.00002 0.00000 0.00015 0.00015 2.65235 R8 2.64564 -0.00003 0.00000 0.00006 0.00006 2.64570 R9 2.05463 -0.00000 0.00000 -0.00002 -0.00002 2.05461 R10 2.64710 0.00001 0.00000 -0.00006 -0.00006 2.64704 R11 2.05993 0.00000 0.00000 -0.00002 -0.00002 2.05991 R12 2.87232 -0.00004 0.00000 0.00004 0.00004 2.87236 R13 2.65314 0.00002 0.00000 0.00012 0.00012 2.65326 R14 2.86822 -0.00005 0.00000 0.00018 0.00018 2.86840 R15 2.08155 -0.00004 0.00000 -0.00018 -0.00018 2.08137 R16 2.75588 0.00004 0.00000 0.00010 0.00010 2.75598 R17 2.75868 0.00003 0.00000 -0.00014 -0.00014 2.75854 R18 2.07624 0.00001 0.00000 -0.00001 -0.00001 2.07623 R19 2.45612 -0.00006 0.00000 -0.00093 -0.00093 2.45518 R20 2.69071 0.00000 0.00000 0.00003 0.00003 2.69075 R21 2.69207 -0.00001 0.00000 -0.00003 -0.00003 2.69204 R22 2.61613 -0.00000 0.00000 -0.00002 -0.00002 2.61611 R23 2.05656 -0.00000 0.00000 0.00001 0.00001 2.05657 R24 2.66043 -0.00001 0.00000 -0.00000 -0.00000 2.66043 R25 2.05434 -0.00000 0.00000 -0.00001 -0.00001 2.05433 R26 2.66215 -0.00001 0.00000 -0.00001 -0.00001 2.66214 R27 2.70333 0.00001 0.00000 0.00003 0.00003 2.70336 R28 2.61350 0.00001 0.00000 0.00003 0.00003 2.61353 R29 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06090 -0.00000 0.00000 -0.00001 -0.00001 2.06089 R31 2.35423 -0.00001 0.00000 -0.00000 -0.00000 2.35423 R32 2.35425 -0.00001 0.00000 0.00000 0.00000 2.35426 R33 3.93168 -0.00001 0.00000 0.00043 0.00043 3.93211 R34 2.63554 0.00001 0.00000 -0.00007 -0.00007 2.63547 R35 2.06192 0.00002 0.00000 -0.00002 -0.00002 2.06190 R36 2.05958 -0.00000 0.00000 -0.00000 -0.00000 2.05958 R37 1.82778 0.00001 0.00000 0.00001 0.00001 1.82779 R38 2.57005 -0.00001 0.00000 0.00071 0.00071 2.57076 R39 1.82664 0.00001 0.00000 -0.00003 -0.00003 1.82660 A1 1.84565 0.00000 0.00000 -0.00000 -0.00000 1.84564 A2 1.93928 -0.00001 0.00000 -0.00010 -0.00010 1.93918 A3 1.93957 0.00001 0.00000 0.00009 0.00009 1.93966 A4 1.91203 -0.00000 0.00000 0.00003 0.00003 1.91206 A5 1.91196 -0.00000 0.00000 -0.00003 -0.00003 1.91193 A6 1.91412 0.00000 0.00000 0.00001 0.00001 1.91413 A7 2.06139 0.00000 0.00000 -0.00001 -0.00001 2.06138 A8 2.17215 -0.00001 0.00000 0.00003 0.00003 2.17218 A9 2.02528 0.00000 0.00000 -0.00003 -0.00003 2.02526 A10 2.08573 0.00001 0.00000 -0.00000 -0.00000 2.08573 A11 2.08658 0.00000 0.00000 -0.00002 -0.00002 2.08657 A12 2.11516 0.00000 0.00000 0.00005 0.00005 2.11521 A13 2.08145 -0.00000 0.00000 -0.00004 -0.00004 2.08141 A14 2.12432 -0.00000 0.00000 0.00000 0.00000 2.12432 A15 2.06979 0.00001 0.00000 0.00017 0.00017 2.06996 A16 2.08905 -0.00000 0.00000 -0.00018 -0.00018 2.08887 A17 2.11874 -0.00003 0.00000 -0.00023 -0.00023 2.11851 A18 2.05583 0.00002 0.00000 0.00008 0.00007 2.05591 A19 2.10861 0.00001 0.00000 0.00016 0.00016 2.10877 A20 1.96519 -0.00017 0.00000 -0.00203 -0.00203 1.96316 A21 1.87415 0.00005 0.00000 0.00061 0.00061 1.87475 A22 1.92967 0.00004 0.00000 0.00058 0.00059 1.93025 A23 1.91315 -0.00000 0.00000 -0.00046 -0.00046 1.91269 A24 1.89640 0.00010 0.00000 0.00102 0.00102 1.89742 A25 2.06671 0.00017 0.00000 0.00160 0.00159 2.06830 A26 1.93770 -0.00004 0.00000 -0.00093 -0.00092 1.93678 A27 1.85477 -0.00024 0.00000 -0.00497 -0.00496 1.84981 A28 1.94238 -0.00006 0.00000 0.00063 0.00062 1.94300 A29 1.83804 0.00006 0.00000 -0.00040 -0.00040 1.83765 A30 1.79875 0.00009 0.00000 0.00417 0.00417 1.80292 A31 2.15331 0.00001 0.00000 -0.00027 -0.00027 2.15304 A32 2.09179 -0.00000 0.00000 0.00021 0.00021 2.09200 A33 2.03532 -0.00001 0.00000 0.00006 0.00006 2.03538 A34 2.12734 0.00000 0.00000 -0.00001 -0.00001 2.12733 A35 2.08982 0.00000 0.00000 -0.00008 -0.00008 2.08974 A36 2.06602 -0.00001 0.00000 0.00009 0.00009 2.06611 A37 2.08866 -0.00000 0.00000 -0.00004 -0.00004 2.08862 A38 2.10811 -0.00000 0.00000 0.00001 0.00001 2.10812 A39 2.08640 0.00000 0.00000 0.00003 0.00003 2.08643 A40 2.09854 0.00000 0.00000 0.00005 0.00005 2.09859 A41 2.09206 -0.00001 0.00000 -0.00006 -0.00006 2.09201 A42 2.09256 0.00000 0.00000 0.00001 0.00001 2.09257 A43 2.08264 -0.00000 0.00000 0.00000 0.00000 2.08264 A44 2.08957 0.00000 0.00000 -0.00000 -0.00000 2.08957 A45 2.11096 0.00000 0.00000 -0.00000 -0.00000 2.11096 A46 2.13387 0.00000 0.00000 -0.00006 -0.00006 2.13381 A47 2.07239 -0.00000 0.00000 0.00003 0.00003 2.07243 A48 2.07692 -0.00000 0.00000 0.00003 0.00003 2.07695 A49 2.07784 0.00000 0.00000 0.00002 0.00002 2.07786 A50 2.07845 -0.00000 0.00000 -0.00002 -0.00002 2.07842 A51 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A52 2.11962 -0.00002 0.00000 -0.00013 -0.00013 2.11950 A53 2.08669 0.00001 0.00000 0.00006 0.00006 2.08675 A54 2.07687 0.00001 0.00000 0.00007 0.00007 2.07694 A55 2.09424 -0.00000 0.00000 0.00007 0.00007 2.09431 A56 2.07848 0.00000 0.00000 -0.00004 -0.00004 2.07844 A57 2.11044 0.00000 0.00000 -0.00003 -0.00003 2.11041 A58 1.88378 -0.00004 0.00000 -0.00054 -0.00054 1.88324 A59 1.62317 -0.00002 0.00000 0.00200 0.00200 1.62517 A60 1.82428 -0.00013 0.00000 -0.00615 -0.00615 1.81812 A61 3.15160 -0.00020 0.00000 -0.00265 -0.00264 3.14896 A62 3.12489 0.00023 0.00000 0.01027 0.01027 3.13516 D1 -3.14033 0.00000 0.00000 0.00125 0.00125 -3.13908 D2 -1.06706 -0.00000 0.00000 0.00123 0.00123 -1.06582 D3 1.06951 -0.00000 0.00000 0.00124 0.00124 1.07075 D4 0.00026 -0.00001 0.00000 -0.00223 -0.00223 -0.00197 D5 3.13615 -0.00001 0.00000 -0.00224 -0.00224 3.13391 D6 3.14107 -0.00000 0.00000 -0.00007 -0.00007 3.14100 D7 0.00006 -0.00001 0.00000 -0.00034 -0.00034 -0.00028 D8 0.00537 -0.00000 0.00000 -0.00006 -0.00006 0.00531 D9 -3.13565 -0.00001 0.00000 -0.00033 -0.00033 -3.13598 D10 -3.13767 0.00001 0.00000 0.00048 0.00048 -3.13719 D11 -0.00285 0.00001 0.00000 0.00013 0.00013 -0.00272 D12 -0.00148 0.00001 0.00000 0.00046 0.00046 -0.00101 D13 3.13334 0.00000 0.00000 0.00012 0.00012 3.13346 D14 -0.00199 -0.00001 0.00000 -0.00062 -0.00062 -0.00261 D15 -3.13490 -0.00001 0.00000 -0.00033 -0.00033 -3.13524 D16 3.13904 -0.00001 0.00000 -0.00036 -0.00036 3.13868 D17 0.00612 -0.00000 0.00000 -0.00007 -0.00007 0.00606 D18 3.13888 -0.00000 0.00000 -0.00151 -0.00151 3.13737 D19 -0.00519 0.00002 0.00000 0.00087 0.00087 -0.00432 D20 -0.01148 -0.00001 0.00000 -0.00181 -0.00181 -0.01329 D21 3.12763 0.00001 0.00000 0.00058 0.00058 3.12821 D22 -1.16948 -0.00005 0.00000 -0.01074 -0.01074 -1.18022 D23 3.00623 0.00003 0.00000 -0.00933 -0.00933 2.99689 D24 0.95541 -0.00001 0.00000 -0.01042 -0.01042 0.94499 D25 1.97467 -0.00007 0.00000 -0.01320 -0.01320 1.96147 D26 -0.13281 0.00001 0.00000 -0.01179 -0.01179 -0.14460 D27 -2.18363 -0.00003 0.00000 -0.01288 -0.01288 -2.19650 D28 0.00919 -0.00001 0.00000 -0.00045 -0.00045 0.00873 D29 -3.13101 -0.00001 0.00000 -0.00067 -0.00067 -3.13168 D30 -3.13487 0.00001 0.00000 0.00192 0.00192 -3.13296 D31 0.00812 0.00001 0.00000 0.00170 0.00170 0.00981 D32 -3.08691 0.00004 0.00000 -0.00059 -0.00059 -3.08750 D33 0.91768 0.00000 0.00000 -0.00211 -0.00210 0.91557 D34 -1.02606 0.00004 0.00000 -0.00393 -0.00394 -1.03000 D35 -1.00193 -0.00001 0.00000 -0.00145 -0.00145 -1.00338 D36 3.00265 -0.00005 0.00000 -0.00296 -0.00296 2.99969 D37 1.05891 -0.00001 0.00000 -0.00479 -0.00479 1.05412 D38 1.05263 0.00003 0.00000 -0.00070 -0.00070 1.05192 D39 -1.22598 -0.00001 0.00000 -0.00222 -0.00222 -1.22819 D40 3.11347 0.00003 0.00000 -0.00404 -0.00405 3.10943 D41 0.93620 0.00006 0.00000 -0.00428 -0.00428 0.93191 D42 3.10113 -0.00006 0.00000 -0.00575 -0.00575 3.09538 D43 0.51456 -0.00007 0.00000 -0.00113 -0.00113 0.51343 D44 -2.70976 -0.00007 0.00000 -0.00107 -0.00108 -2.71084 D45 2.79104 -0.00002 0.00000 -0.00031 -0.00031 2.79073 D46 -0.43328 -0.00002 0.00000 -0.00026 -0.00025 -0.43354 D47 -1.55506 0.00009 0.00000 0.00461 0.00461 -1.55045 D48 1.50380 0.00009 0.00000 0.00466 0.00466 1.50846 D49 0.51750 -0.00002 0.00000 0.10190 0.10188 0.61938 D50 2.72665 0.00005 0.00000 0.09879 0.09879 2.82544 D51 -1.52325 0.00011 0.00000 0.10329 0.10331 -1.41994 D52 3.05620 -0.00000 0.00000 0.00013 0.00013 3.05633 D53 -0.08949 -0.00000 0.00000 0.00000 0.00000 -0.08949 D54 -0.00513 -0.00000 0.00000 0.00007 0.00007 -0.00506 D55 3.13236 0.00000 0.00000 -0.00006 -0.00006 3.13230 D56 -3.06002 0.00000 0.00000 -0.00024 -0.00024 -3.06026 D57 0.08431 0.00000 0.00000 0.00017 0.00017 0.08448 D58 0.00431 -0.00000 0.00000 -0.00020 -0.00020 0.00410 D59 -3.13455 0.00000 0.00000 0.00021 0.00021 -3.13434 D60 0.00277 0.00000 0.00000 -0.00004 -0.00004 0.00272 D61 3.13856 0.00000 0.00000 0.00014 0.00014 3.13870 D62 -3.13478 -0.00000 0.00000 0.00008 0.00008 -3.13469 D63 0.00101 0.00000 0.00000 0.00027 0.00027 0.00129 D64 0.00068 0.00000 0.00000 0.00014 0.00014 0.00082 D65 3.13615 0.00000 0.00000 0.00003 0.00003 3.13618 D66 -3.13519 -0.00000 0.00000 -0.00004 -0.00004 -3.13523 D67 0.00028 -0.00000 0.00000 -0.00015 -0.00015 0.00013 D68 -0.00149 -0.00000 0.00000 -0.00027 -0.00027 -0.00176 D69 3.13404 -0.00000 0.00000 -0.00023 -0.00023 3.13381 D70 -3.13696 -0.00000 0.00000 -0.00016 -0.00016 -3.13712 D71 -0.00143 -0.00000 0.00000 -0.00013 -0.00013 -0.00155 D72 -3.13927 -0.00001 0.00000 -0.00209 -0.00209 -3.14135 D73 0.00345 -0.00000 0.00000 -0.00202 -0.00202 0.00143 D74 -0.00378 -0.00001 0.00000 -0.00219 -0.00219 -0.00597 D75 3.13894 -0.00000 0.00000 -0.00212 -0.00212 3.13682 D76 -0.00111 0.00001 0.00000 0.00030 0.00030 -0.00081 D77 3.13774 0.00000 0.00000 -0.00011 -0.00011 3.13763 D78 -3.13657 0.00000 0.00000 0.00027 0.00027 -3.13630 D79 0.00228 -0.00000 0.00000 -0.00014 -0.00014 0.00214 D80 -2.12018 0.00004 0.00000 0.00496 0.00496 -2.11521 D81 -0.00597 -0.00001 0.00000 -0.00020 -0.00020 -0.00617 D82 -3.14066 0.00000 0.00000 0.00015 0.00015 -3.14051 D83 3.13424 0.00000 0.00000 0.00001 0.00001 3.13425 D84 -0.00046 0.00001 0.00000 0.00036 0.00036 -0.00009 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.074609 0.001800 NO RMS Displacement 0.013288 0.001200 NO Predicted change in Energy=-1.222007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977201 -0.997045 -0.695599 2 8 0 -6.256703 -0.367729 0.367414 3 6 0 -4.926959 -0.102167 0.176846 4 6 0 -4.216109 -0.407649 -0.993949 5 6 0 -2.855454 -0.088942 -1.078648 6 6 0 -2.177810 0.533438 -0.022451 7 6 0 -0.699065 0.871161 -0.120484 8 6 0 0.177913 -0.367208 -0.157165 9 6 0 1.627162 -0.194062 -0.181385 10 6 0 2.292860 0.917714 0.408731 11 6 0 3.673851 1.002722 0.455226 12 6 0 4.454619 -0.031080 -0.095828 13 6 0 3.835356 -1.146725 -0.692830 14 6 0 2.454558 -1.215952 -0.729605 15 1 0 1.980740 -2.080225 -1.196385 16 1 0 4.446397 -1.936745 -1.122251 17 7 0 5.881990 0.055652 -0.055989 18 8 0 6.558156 -0.867616 -0.548328 19 8 0 6.413726 1.051415 0.471057 20 1 0 4.163552 1.861277 0.907856 21 1 0 1.709850 1.731731 0.835172 22 1 0 -0.154703 -1.061469 -0.941062 23 1 0 -0.441001 1.480452 0.760013 24 6 0 -2.909996 0.837807 1.136258 25 6 0 -4.264714 0.524526 1.243934 26 1 0 -4.825165 0.765602 2.147052 27 1 0 -2.413013 1.331147 1.973006 28 1 0 -2.319821 -0.327701 -1.997516 29 1 0 -4.702908 -0.888139 -1.839095 30 1 0 -8.003079 -1.109314 -0.333167 31 1 0 -6.972940 -0.372678 -1.600894 32 1 0 -6.558267 -1.987156 -0.926804 33 8 0 -0.432858 1.668529 -1.312237 34 1 0 -1.026818 2.431771 -1.298083 35 1 0 -0.071431 -1.014896 0.941161 36 8 0 -0.321746 -1.700605 2.089114 37 1 0 -1.264451 -1.558702 2.248744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430088 0.000000 3 C 2.401137 1.369328 0.000000 4 C 2.839019 2.453351 1.403349 0.000000 5 C 4.237944 3.706388 2.422307 1.400046 0.000000 6 C 5.082288 4.195410 2.828698 2.446244 1.400753 7 C 6.575404 5.714914 4.348662 3.842902 2.547526 8 C 7.202935 6.455964 5.122649 4.473172 3.182433 9 C 8.657035 7.904851 6.564546 5.903362 4.572743 10 C 9.529947 8.645757 7.295184 6.789019 5.452595 11 C 10.898090 10.025056 8.675955 8.144981 6.795316 12 C 11.488225 10.726619 9.385809 8.725247 7.376073 13 C 10.813593 10.177456 8.867107 8.090920 6.784888 14 C 9.434360 8.820941 7.519904 6.724658 5.439505 15 H 9.037078 8.557662 7.315380 6.421793 5.231429 16 H 11.470120 10.919582 9.639145 8.797363 7.532152 17 N 12.918052 12.153452 10.812608 10.152143 8.798277 18 O 13.536777 12.857258 11.533415 10.793282 9.460636 19 O 13.596845 12.750078 11.403002 10.829058 9.466768 20 H 11.612814 10.669689 9.328819 8.887272 7.550894 21 H 9.233327 8.251818 6.916922 6.560458 5.274425 22 H 6.827216 6.279156 4.994437 4.114036 2.873812 23 H 7.139937 6.114925 4.792555 4.570858 3.416615 24 C 4.823333 3.639353 2.423255 2.791930 2.401592 25 C 3.665317 2.352111 1.403563 2.424754 2.785092 26 H 3.977291 2.549677 2.155248 3.407837 3.874938 27 H 5.777001 4.498673 3.405951 3.882961 3.394848 28 H 4.882028 4.592770 3.402335 2.146962 1.090059 29 H 2.547911 2.748415 2.175308 1.087251 2.151762 30 H 1.093795 2.022521 3.276732 3.907699 5.300466 31 H 1.099732 2.094578 2.723890 2.823070 4.160161 32 H 1.099674 2.094871 2.726242 2.825784 4.163784 33 O 7.093233 6.394118 5.054669 4.327217 3.002039 34 H 6.893969 6.161394 4.879278 4.280931 3.121867 35 H 7.097109 6.245446 4.999340 4.614298 3.561994 36 O 7.248773 6.321751 5.236388 5.132551 4.364843 37 H 6.451366 5.466297 4.452889 4.533460 3.970267 6 7 8 9 10 6 C 0.000000 7 C 1.519985 0.000000 8 C 2.525618 1.517891 0.000000 9 C 3.877155 2.559246 1.459756 0.000000 10 C 4.507825 3.038726 2.538555 1.423881 0.000000 11 C 5.889851 4.412612 3.804380 2.454893 1.384385 12 C 6.656815 5.232122 4.290333 2.833443 2.414123 13 C 6.279373 4.996040 3.777760 2.458712 2.802613 14 C 5.001926 3.830458 2.496230 1.424566 2.423734 15 H 5.050039 4.129116 2.695290 2.170910 3.414887 16 H 7.154822 5.946734 4.649171 3.445324 3.889673 17 N 8.074019 6.631704 5.720624 4.263994 3.720345 18 O 8.863217 7.474868 6.411780 4.990293 4.721876 19 O 8.621273 7.139622 6.425925 4.988797 4.123505 20 H 6.545342 5.067825 4.688894 3.441531 2.153816 21 H 4.157562 2.730701 2.781565 2.179198 1.088291 22 H 2.735057 2.169041 1.098694 2.122392 3.424861 23 H 2.127344 1.101411 2.153628 2.822680 2.813196 24 C 1.404045 2.543369 3.558116 4.835983 5.254083 25 C 2.441102 3.833490 4.742911 6.104270 6.622231 26 H 3.430617 4.709306 5.623475 6.926406 7.328791 27 H 2.161830 2.744431 3.759646 4.826042 4.976257 28 H 2.159307 2.754518 3.102761 4.346822 5.349571 29 H 3.420116 4.698885 5.188706 6.580238 7.566677 30 H 6.060440 7.570742 8.216467 9.674826 10.519773 31 H 5.128918 6.565079 7.295142 8.718295 9.568635 32 H 5.134165 6.568895 6.970847 8.412615 9.410865 33 O 2.448845 1.458403 2.418979 2.998625 3.309834 34 H 2.560407 1.982338 3.253821 3.896873 4.028132 35 H 2.786165 2.253492 1.299228 2.195244 3.099732 36 O 3.590910 3.411550 2.659582 3.350087 4.063920 37 H 3.220186 3.440513 3.047699 4.016116 4.708794 11 12 13 14 15 11 C 0.000000 12 C 1.407837 0.000000 13 C 2.442179 1.408745 0.000000 14 C 2.795177 2.409531 1.383021 0.000000 15 H 3.885743 3.395629 2.136489 1.090575 0.000000 16 H 3.424284 2.164525 1.087154 2.154330 2.470940 17 N 2.456453 1.430559 2.457640 3.717261 4.591538 18 O 3.581131 2.308553 2.740881 4.122344 4.779449 19 O 2.740354 2.308951 3.582520 4.717791 5.677930 20 H 1.087105 2.161739 3.423154 3.882174 4.972718 21 H 2.129111 3.392348 3.890768 3.419350 4.328003 22 H 4.568187 4.798121 3.998682 2.622369 2.379742 23 H 4.153688 5.194640 5.224944 4.227743 4.729771 24 C 6.621030 7.517350 7.265239 6.039686 6.154302 25 C 7.991968 8.839142 8.494426 7.216144 7.193440 26 H 8.669013 9.580167 9.312709 8.074409 8.099237 27 H 6.281834 7.300692 7.231089 6.122505 6.402153 28 H 6.611359 7.042545 6.345014 5.019092 4.712534 29 H 8.888720 9.361294 8.618743 7.250362 6.819479 30 H 11.892559 12.506525 11.843956 10.465692 10.067992 31 H 10.930394 11.531306 10.873959 9.505155 9.124020 32 H 10.749215 11.216078 10.430171 9.047909 8.543769 33 O 4.520208 5.315614 5.150434 4.122725 4.460049 34 H 5.216566 6.128393 6.067347 5.074350 5.423454 35 H 4.281828 4.746406 4.236778 3.035211 3.148879 36 O 5.093364 5.511347 5.032642 3.985966 4.029895 37 H 5.845034 6.366977 5.901746 4.776930 4.761529 16 17 18 19 20 16 H 0.000000 17 N 2.677216 0.000000 18 O 2.435559 1.245802 0.000000 19 O 3.916390 1.245819 2.177771 0.000000 20 H 4.315820 2.672509 3.911708 2.431039 0.000000 21 H 4.977742 4.583685 5.672456 4.766746 2.458194 22 H 4.687116 6.202659 6.727131 7.042913 5.532474 23 H 6.253543 6.532697 7.497558 6.874216 4.622639 24 C 8.180190 8.906865 9.766893 9.349862 7.150856 25 C 9.356289 10.240374 11.058245 10.719330 8.540230 26 H 10.195729 10.954478 11.811540 11.366764 9.139647 27 H 8.204343 8.634280 9.574631 8.957981 6.683322 28 H 7.009766 8.437191 9.011666 9.179905 7.434173 29 H 9.237057 10.775448 11.334816 11.518603 9.680864 30 H 12.501870 13.936611 14.564830 14.599993 12.585367 31 H 11.535886 12.954514 13.580995 13.620714 11.632104 32 H 11.006515 12.636906 13.169555 13.396251 11.538363 33 O 6.069697 6.637533 7.475953 7.101879 5.108126 34 H 7.005064 7.410828 8.305415 7.771547 5.668472 35 H 5.051559 6.130547 6.796448 6.822603 5.119430 36 O 5.753591 6.795016 7.415054 7.453744 5.848099 37 H 6.642311 7.680465 8.336329 8.302246 6.554193 21 22 23 24 25 21 H 0.000000 22 H 3.799149 0.000000 23 H 2.166783 3.071968 0.000000 24 C 4.715159 3.938801 2.578854 0.000000 25 C 6.108997 4.917498 3.970990 1.394633 0.000000 26 H 6.735047 5.889640 4.653578 2.166747 1.089883 27 H 4.295711 4.395039 2.320016 1.091111 2.147319 28 H 5.338879 2.518381 3.795174 3.395181 3.875035 29 H 7.425556 4.639254 5.525345 3.878936 3.419459 30 H 10.187126 7.872029 8.067649 5.647122 4.374020 31 H 9.260335 6.884633 7.188477 5.046265 4.028958 32 H 9.235607 6.470142 7.231224 5.054357 4.034976 33 O 3.034231 2.769121 2.080784 3.580704 4.746144 34 H 3.539800 3.618117 2.341783 3.465991 4.536893 35 H 3.275386 1.884640 2.529062 3.395294 4.477177 36 O 4.180991 3.101350 3.449616 3.748401 4.605707 37 H 4.655276 3.413743 3.482936 3.112667 3.788280 26 27 28 29 30 26 H 0.000000 27 H 2.483669 0.000000 28 H 4.964826 4.304126 0.000000 29 H 4.317310 4.970006 2.453220 0.000000 30 H 4.445889 6.520975 5.973307 3.634263 0.000000 31 H 4.467182 6.038933 4.670209 2.339976 1.791912 32 H 4.475479 6.050055 4.675964 2.341468 1.791785 33 O 5.663420 3.850671 2.831108 5.004743 8.123007 34 H 5.391893 3.719264 3.126619 4.982783 7.882801 35 H 5.217502 3.471545 3.763418 5.403375 8.033919 36 O 5.134815 3.684888 4.751601 5.940161 8.075887 37 H 4.253401 3.121931 4.545315 5.383592 7.230306 31 32 33 34 35 31 H 0.000000 32 H 1.798024 0.000000 33 O 6.857297 7.143755 0.000000 34 H 6.581261 7.089548 0.967226 0.000000 35 H 7.382771 6.820090 3.522670 4.219773 0.000000 36 O 7.721265 6.933403 4.788800 5.389504 1.360386 37 H 6.986645 6.188067 4.877207 5.344185 1.851700 36 37 36 O 0.000000 37 H 0.966598 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988815 -0.979982 -0.490650 2 8 0 -6.259832 -0.122678 0.391826 3 6 0 -4.924006 0.062200 0.154235 4 6 0 -4.214716 -0.535361 -0.898958 5 6 0 -2.847326 -0.273549 -1.046699 6 6 0 -2.161303 0.576184 -0.169525 7 6 0 -0.675393 0.850870 -0.333763 8 6 0 0.175566 -0.375187 -0.056914 9 6 0 1.628218 -0.241284 -0.109446 10 6 0 2.314559 0.968392 0.195607 11 6 0 3.696817 1.035579 0.232638 12 6 0 4.458079 -0.116817 -0.040251 13 6 0 3.818112 -1.332831 -0.350595 14 6 0 2.436336 -1.382338 -0.382080 15 1 0 1.946495 -2.325534 -0.626604 16 1 0 4.414279 -2.215799 -0.567057 17 7 0 5.886772 -0.050490 -0.009663 18 8 0 6.545524 -1.079315 -0.253769 19 8 0 6.437018 1.033834 0.261510 20 1 0 4.202477 1.969449 0.464999 21 1 0 1.746931 1.873344 0.403544 22 1 0 -0.168182 -1.234298 -0.649277 23 1 0 -0.408375 1.652817 0.372417 24 6 0 -2.891895 1.170108 0.872029 25 6 0 -4.253335 0.919088 1.040763 26 1 0 -4.812466 1.385532 1.851718 27 1 0 -2.388259 1.844323 1.566512 28 1 0 -2.312891 -0.741141 -1.873720 29 1 0 -4.707866 -1.199384 -1.604644 30 1 0 -8.018365 -0.979912 -0.121305 31 1 0 -6.967585 -0.597517 -1.521514 32 1 0 -6.589757 -2.004435 -0.467608 33 8 0 -0.387421 1.325527 -1.682359 34 1 0 -0.965296 2.080134 -1.861680 35 1 0 -0.092008 -0.728078 1.164506 36 8 0 -0.361560 -1.105597 2.443361 37 1 0 -1.301756 -0.910659 2.554457 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0580269 0.0960904 0.0955519 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4992645250 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.003450 0.000040 0.000088 Ang= 0.40 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 81. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2793 2378. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2126 771. Error on total polarization charges = 0.02726 SCF Done: E(RB3LYP) = -1012.24869467 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0062 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 0.000003670 0.000000547 0.000006245 2 8 -0.000015046 -0.000005161 -0.000001498 3 6 0.000014529 0.000005922 0.000000882 4 6 -0.000004615 -0.000010796 0.000001340 5 6 0.000018021 0.000020008 0.000002195 6 6 -0.000013719 0.000012225 0.000018554 7 6 0.000034323 0.000092762 -0.000032637 8 6 -0.000006759 -0.000055250 -0.000045148 9 6 -0.000016822 0.000073851 -0.000002155 10 6 0.000001993 -0.000002805 -0.000014358 11 6 0.000001754 0.000002734 -0.000001343 12 6 0.000007837 0.000005416 -0.000000201 13 6 -0.000009224 -0.000008032 0.000012924 14 6 0.000004992 0.000001622 -0.000008036 15 1 0.000000139 -0.000001966 0.000004763 16 1 0.000000755 -0.000001662 0.000002734 17 7 -0.000004997 0.000001760 0.000002904 18 8 -0.000008802 -0.000002417 -0.000004111 19 8 0.000008031 0.000003439 0.000001691 20 1 0.000000736 0.000003068 -0.000005240 21 1 0.000000707 0.000000214 0.000006314 22 1 0.000004933 -0.000042345 0.000031338 23 1 -0.000012140 0.000026019 -0.000000351 24 6 -0.000004076 0.000010297 -0.000015245 25 6 0.000001281 0.000011095 -0.000010955 26 1 -0.000001552 0.000002689 -0.000000148 27 1 -0.000000469 -0.000006709 -0.000007679 28 1 0.000004698 -0.000000754 -0.000003844 29 1 -0.000002418 -0.000003141 -0.000002382 30 1 -0.000000610 -0.000002228 0.000001705 31 1 0.000000132 -0.000006047 0.000001226 32 1 0.000001394 -0.000001654 0.000003692 33 8 -0.000023005 -0.000103569 0.000052719 34 1 0.000009225 0.000001963 0.000010821 35 1 -0.000004497 0.000034316 0.000010821 36 8 0.000008679 -0.000071890 -0.000027370 37 1 0.000000919 0.000016477 0.000009829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103569 RMS 0.000021492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161709 RMS 0.000023570 Search for a saddle point. Step number 42 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06057 0.00058 0.00121 0.00341 0.00434 Eigenvalues --- 0.00447 0.00472 0.00741 0.01352 0.01444 Eigenvalues --- 0.01591 0.01704 0.01755 0.01798 0.01837 Eigenvalues --- 0.01996 0.02053 0.02091 0.02145 0.02277 Eigenvalues --- 0.02316 0.02391 0.02426 0.02607 0.02724 Eigenvalues --- 0.02790 0.02809 0.02859 0.03221 0.04197 Eigenvalues --- 0.04629 0.05363 0.05506 0.06461 0.06724 Eigenvalues --- 0.07590 0.07947 0.08309 0.08406 0.09586 Eigenvalues --- 0.10785 0.10797 0.11077 0.11345 0.11417 Eigenvalues --- 0.11729 0.11778 0.12400 0.12457 0.12560 Eigenvalues --- 0.13066 0.14953 0.15792 0.16817 0.17317 Eigenvalues --- 0.17778 0.18080 0.18109 0.18412 0.18841 Eigenvalues --- 0.19420 0.19794 0.20988 0.21702 0.21874 Eigenvalues --- 0.22133 0.24104 0.25566 0.27965 0.29316 Eigenvalues --- 0.32097 0.32685 0.32995 0.33155 0.33912 Eigenvalues --- 0.34033 0.34272 0.34550 0.35488 0.35676 Eigenvalues --- 0.35740 0.35852 0.36105 0.36481 0.36520 Eigenvalues --- 0.36714 0.36789 0.37427 0.39431 0.40393 Eigenvalues --- 0.41138 0.41959 0.44199 0.44872 0.45246 Eigenvalues --- 0.45921 0.46421 0.49079 0.49874 0.50496 Eigenvalues --- 0.51795 0.52328 0.52354 0.52579 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82630 -0.52163 0.05826 0.05346 0.05283 D35 D44 D46 D36 R16 1 -0.05079 0.04924 -0.04783 0.04700 -0.04658 RFO step: Lambda0=7.705227720D-09 Lambda=-2.09069139D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00249062 RMS(Int)= 0.00002071 Iteration 2 RMS(Cart)= 0.00002386 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70247 -0.00001 0.00000 -0.00003 -0.00003 2.70245 R2 2.06697 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07819 -0.00000 0.00000 -0.00001 -0.00001 2.07818 R4 2.07808 0.00000 0.00000 0.00000 0.00000 2.07808 R5 2.58766 0.00001 0.00000 0.00005 0.00005 2.58771 R6 2.65195 0.00000 0.00000 0.00003 0.00003 2.65197 R7 2.65235 -0.00000 0.00000 -0.00003 -0.00003 2.65231 R8 2.64570 0.00001 0.00000 -0.00000 -0.00000 2.64570 R9 2.05461 0.00000 0.00000 0.00001 0.00001 2.05462 R10 2.64704 -0.00001 0.00000 -0.00001 -0.00001 2.64703 R11 2.05991 0.00001 0.00000 0.00001 0.00001 2.05992 R12 2.87236 -0.00001 0.00000 0.00002 0.00002 2.87237 R13 2.65326 -0.00002 0.00000 -0.00007 -0.00007 2.65319 R14 2.86840 0.00004 0.00000 0.00005 0.00005 2.86844 R15 2.08137 0.00002 0.00000 0.00006 0.00006 2.08142 R16 2.75598 -0.00010 0.00000 -0.00042 -0.00042 2.75556 R17 2.75854 -0.00000 0.00000 -0.00001 -0.00001 2.75852 R18 2.07623 0.00000 0.00000 0.00000 0.00000 2.07623 R19 2.45518 0.00000 0.00000 0.00032 0.00032 2.45551 R20 2.69075 0.00000 0.00000 0.00001 0.00001 2.69075 R21 2.69204 -0.00000 0.00000 0.00005 0.00005 2.69209 R22 2.61611 0.00001 0.00000 0.00001 0.00001 2.61612 R23 2.05657 0.00000 0.00000 0.00000 0.00000 2.05657 R24 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66043 R25 2.05433 0.00000 0.00000 0.00000 0.00000 2.05433 R26 2.66214 0.00000 0.00000 0.00002 0.00002 2.66217 R27 2.70336 -0.00001 0.00000 -0.00006 -0.00006 2.70331 R28 2.61353 -0.00001 0.00000 -0.00004 -0.00004 2.61349 R29 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06089 -0.00000 0.00000 0.00000 0.00000 2.06089 R31 2.35423 -0.00000 0.00000 0.00002 0.00002 2.35424 R32 2.35426 0.00001 0.00000 0.00002 0.00002 2.35428 R33 3.93211 -0.00001 0.00000 -0.00009 -0.00009 3.93203 R34 2.63547 -0.00000 0.00000 0.00002 0.00002 2.63549 R35 2.06190 -0.00001 0.00000 -0.00000 -0.00000 2.06190 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82779 -0.00000 0.00000 -0.00000 -0.00000 1.82779 R38 2.57076 0.00001 0.00000 -0.00044 -0.00044 2.57032 R39 1.82660 0.00000 0.00000 0.00003 0.00003 1.82663 A1 1.84564 0.00000 0.00000 0.00001 0.00001 1.84565 A2 1.93918 0.00000 0.00000 0.00005 0.00005 1.93924 A3 1.93966 -0.00000 0.00000 -0.00004 -0.00004 1.93963 A4 1.91206 0.00000 0.00000 -0.00002 -0.00002 1.91204 A5 1.91193 -0.00000 0.00000 0.00001 0.00001 1.91194 A6 1.91413 -0.00000 0.00000 -0.00002 -0.00002 1.91411 A7 2.06138 0.00000 0.00000 -0.00000 -0.00000 2.06138 A8 2.17218 0.00000 0.00000 -0.00001 -0.00001 2.17217 A9 2.02526 -0.00000 0.00000 -0.00001 -0.00001 2.02525 A10 2.08573 -0.00000 0.00000 0.00002 0.00002 2.08575 A11 2.08657 -0.00001 0.00000 -0.00003 -0.00003 2.08654 A12 2.11521 0.00000 0.00000 -0.00000 -0.00000 2.11521 A13 2.08141 0.00000 0.00000 0.00003 0.00003 2.08144 A14 2.12432 0.00000 0.00000 -0.00001 -0.00001 2.12432 A15 2.06996 0.00000 0.00000 0.00001 0.00001 2.06997 A16 2.08887 -0.00000 0.00000 -0.00001 -0.00001 2.08887 A17 2.11851 -0.00004 0.00000 -0.00011 -0.00011 2.11840 A18 2.05591 0.00001 0.00000 0.00003 0.00003 2.05594 A19 2.10877 0.00003 0.00000 0.00009 0.00009 2.10885 A20 1.96316 0.00007 0.00000 0.00038 0.00038 1.96354 A21 1.87475 -0.00003 0.00000 -0.00009 -0.00009 1.87466 A22 1.93025 -0.00002 0.00000 -0.00021 -0.00021 1.93005 A23 1.91269 0.00001 0.00000 0.00027 0.00027 1.91296 A24 1.89742 -0.00008 0.00000 -0.00051 -0.00051 1.89691 A25 2.06830 -0.00012 0.00000 -0.00069 -0.00069 2.06761 A26 1.93678 0.00004 0.00000 0.00040 0.00040 1.93718 A27 1.84981 0.00010 0.00000 0.00164 0.00164 1.85145 A28 1.94300 0.00004 0.00000 0.00005 0.00005 1.94305 A29 1.83765 0.00001 0.00000 0.00047 0.00047 1.83811 A30 1.80292 -0.00006 0.00000 -0.00198 -0.00198 1.80094 A31 2.15304 0.00003 0.00000 0.00020 0.00020 2.15324 A32 2.09200 -0.00002 0.00000 -0.00015 -0.00015 2.09185 A33 2.03538 -0.00000 0.00000 -0.00006 -0.00006 2.03531 A34 2.12733 0.00000 0.00000 0.00002 0.00002 2.12735 A35 2.08974 0.00000 0.00000 0.00006 0.00006 2.08980 A36 2.06611 -0.00000 0.00000 -0.00008 -0.00008 2.06603 A37 2.08862 -0.00000 0.00000 0.00002 0.00002 2.08864 A38 2.10812 0.00000 0.00000 -0.00001 -0.00001 2.10811 A39 2.08643 0.00000 0.00000 -0.00001 -0.00001 2.08642 A40 2.09859 -0.00000 0.00000 -0.00003 -0.00003 2.09855 A41 2.09201 0.00002 0.00000 0.00006 0.00006 2.09207 A42 2.09257 -0.00002 0.00000 -0.00002 -0.00002 2.09255 A43 2.08264 0.00000 0.00000 0.00001 0.00001 2.08265 A44 2.08957 -0.00000 0.00000 -0.00001 -0.00001 2.08956 A45 2.11096 -0.00000 0.00000 0.00000 0.00000 2.11096 A46 2.13381 0.00000 0.00000 0.00005 0.00005 2.13385 A47 2.07243 -0.00000 0.00000 -0.00003 -0.00003 2.07240 A48 2.07695 -0.00000 0.00000 -0.00002 -0.00002 2.07693 A49 2.07786 -0.00002 0.00000 -0.00004 -0.00004 2.07782 A50 2.07842 0.00002 0.00000 0.00005 0.00005 2.07847 A51 2.12690 0.00000 0.00000 -0.00001 -0.00001 2.12689 A52 2.11950 -0.00000 0.00000 -0.00001 -0.00001 2.11949 A53 2.08675 -0.00000 0.00000 -0.00001 -0.00001 2.08674 A54 2.07694 0.00000 0.00000 0.00001 0.00001 2.07695 A55 2.09431 0.00000 0.00000 -0.00001 -0.00001 2.09430 A56 2.07844 -0.00000 0.00000 -0.00000 -0.00000 2.07844 A57 2.11041 0.00000 0.00000 0.00001 0.00001 2.11042 A58 1.88324 -0.00001 0.00000 0.00005 0.00004 1.88328 A59 1.62517 -0.00001 0.00000 -0.00122 -0.00122 1.62395 A60 1.81812 -0.00000 0.00000 0.00092 0.00092 1.81904 A61 3.14896 0.00000 0.00000 -0.00028 -0.00028 3.14867 A62 3.13516 -0.00016 0.00000 -0.00378 -0.00378 3.13138 D1 -3.13908 -0.00000 0.00000 -0.00059 -0.00059 -3.13967 D2 -1.06582 0.00000 0.00000 -0.00058 -0.00058 -1.06640 D3 1.07075 0.00000 0.00000 -0.00059 -0.00059 1.07016 D4 -0.00197 0.00001 0.00000 0.00112 0.00112 -0.00085 D5 3.13391 0.00001 0.00000 0.00114 0.00114 3.13505 D6 3.14100 0.00000 0.00000 0.00008 0.00008 3.14108 D7 -0.00028 0.00001 0.00000 0.00019 0.00019 -0.00009 D8 0.00531 0.00000 0.00000 0.00006 0.00006 0.00536 D9 -3.13598 0.00000 0.00000 0.00017 0.00017 -3.13581 D10 -3.13719 -0.00001 0.00000 -0.00028 -0.00028 -3.13748 D11 -0.00272 -0.00000 0.00000 -0.00005 -0.00005 -0.00277 D12 -0.00101 -0.00001 0.00000 -0.00026 -0.00026 -0.00128 D13 3.13346 -0.00000 0.00000 -0.00003 -0.00003 3.13343 D14 -0.00261 0.00001 0.00000 0.00024 0.00024 -0.00237 D15 -3.13524 0.00000 0.00000 0.00014 0.00014 -3.13510 D16 3.13868 0.00001 0.00000 0.00013 0.00013 3.13881 D17 0.00606 0.00000 0.00000 0.00003 0.00003 0.00608 D18 3.13737 -0.00001 0.00000 0.00006 0.00006 3.13743 D19 -0.00432 -0.00001 0.00000 -0.00032 -0.00032 -0.00464 D20 -0.01329 0.00000 0.00000 0.00017 0.00017 -0.01312 D21 3.12821 -0.00000 0.00000 -0.00022 -0.00022 3.12799 D22 -1.18022 0.00004 0.00000 0.00139 0.00139 -1.17883 D23 2.99689 -0.00000 0.00000 0.00088 0.00088 2.99777 D24 0.94499 -0.00002 0.00000 0.00085 0.00085 0.94584 D25 1.96147 0.00004 0.00000 0.00178 0.00178 1.96325 D26 -0.14460 0.00000 0.00000 0.00127 0.00127 -0.14333 D27 -2.19650 -0.00002 0.00000 0.00124 0.00124 -2.19526 D28 0.00873 0.00000 0.00000 0.00011 0.00011 0.00884 D29 -3.13168 0.00000 0.00000 -0.00002 -0.00002 -3.13170 D30 -3.13296 -0.00000 0.00000 -0.00027 -0.00027 -3.13322 D31 0.00981 -0.00000 0.00000 -0.00040 -0.00040 0.00942 D32 -3.08750 -0.00003 0.00000 0.00030 0.00030 -3.08719 D33 0.91557 -0.00001 0.00000 0.00048 0.00048 0.91606 D34 -1.03000 -0.00001 0.00000 0.00175 0.00174 -1.02825 D35 -1.00338 -0.00000 0.00000 0.00061 0.00061 -1.00276 D36 2.99969 0.00001 0.00000 0.00079 0.00079 3.00049 D37 1.05412 0.00001 0.00000 0.00206 0.00206 1.05618 D38 1.05192 0.00001 0.00000 0.00067 0.00067 1.05259 D39 -1.22819 0.00002 0.00000 0.00085 0.00085 -1.22734 D40 3.10943 0.00002 0.00000 0.00211 0.00211 3.11154 D41 0.93191 -0.00000 0.00000 0.00281 0.00281 0.93472 D42 3.09538 0.00002 0.00000 0.00281 0.00281 3.09819 D43 0.51343 0.00002 0.00000 0.00016 0.00016 0.51359 D44 -2.71084 0.00002 0.00000 -0.00002 -0.00002 -2.71086 D45 2.79073 0.00001 0.00000 0.00014 0.00014 2.79087 D46 -0.43354 0.00001 0.00000 -0.00005 -0.00005 -0.43358 D47 -1.55045 -0.00004 0.00000 -0.00190 -0.00190 -1.55235 D48 1.50846 -0.00004 0.00000 -0.00208 -0.00208 1.50638 D49 0.61938 0.00002 0.00000 -0.01827 -0.01828 0.60110 D50 2.82544 -0.00002 0.00000 -0.01704 -0.01704 2.80841 D51 -1.41994 -0.00003 0.00000 -0.01833 -0.01833 -1.43826 D52 3.05633 -0.00000 0.00000 -0.00017 -0.00017 3.05617 D53 -0.08949 -0.00000 0.00000 0.00007 0.00007 -0.08942 D54 -0.00506 0.00000 0.00000 0.00001 0.00001 -0.00505 D55 3.13230 0.00000 0.00000 0.00025 0.00025 3.13255 D56 -3.06026 0.00001 0.00000 0.00026 0.00026 -3.06000 D57 0.08448 -0.00000 0.00000 0.00003 0.00003 0.08452 D58 0.00410 0.00000 0.00000 0.00010 0.00010 0.00421 D59 -3.13434 -0.00000 0.00000 -0.00012 -0.00012 -3.13446 D60 0.00272 -0.00000 0.00000 -0.00006 -0.00006 0.00267 D61 3.13870 -0.00000 0.00000 -0.00004 -0.00004 3.13866 D62 -3.13469 -0.00001 0.00000 -0.00029 -0.00029 -3.13498 D63 0.00129 -0.00000 0.00000 -0.00028 -0.00028 0.00101 D64 0.00082 0.00000 0.00000 -0.00001 -0.00001 0.00080 D65 3.13618 0.00000 0.00000 0.00007 0.00007 3.13625 D66 -3.13523 -0.00000 0.00000 -0.00003 -0.00003 -3.13526 D67 0.00013 0.00000 0.00000 0.00006 0.00006 0.00019 D68 -0.00176 0.00000 0.00000 0.00012 0.00012 -0.00163 D69 3.13381 0.00000 0.00000 0.00011 0.00011 3.13392 D70 -3.13712 0.00000 0.00000 0.00004 0.00004 -3.13708 D71 -0.00155 0.00000 0.00000 0.00003 0.00003 -0.00153 D72 -3.14135 0.00000 0.00000 0.00056 0.00056 -3.14079 D73 0.00143 0.00000 0.00000 0.00055 0.00055 0.00198 D74 -0.00597 0.00000 0.00000 0.00065 0.00065 -0.00532 D75 3.13682 0.00000 0.00000 0.00063 0.00063 3.13745 D76 -0.00081 -0.00001 0.00000 -0.00017 -0.00017 -0.00098 D77 3.13763 0.00000 0.00000 0.00006 0.00006 3.13768 D78 -3.13630 -0.00000 0.00000 -0.00016 -0.00016 -3.13646 D79 0.00214 0.00000 0.00000 0.00007 0.00007 0.00221 D80 -2.11521 -0.00001 0.00000 -0.00252 -0.00252 -2.11773 D81 -0.00617 0.00001 0.00000 0.00018 0.00018 -0.00600 D82 -3.14051 -0.00000 0.00000 -0.00006 -0.00006 -3.14057 D83 3.13425 0.00001 0.00000 0.00030 0.00030 3.13455 D84 -0.00009 -0.00000 0.00000 0.00007 0.00007 -0.00002 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.020667 0.001800 NO RMS Displacement 0.002497 0.001200 NO Predicted change in Energy=-1.041521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977376 -0.997004 -0.694689 2 8 0 -6.257350 -0.365159 0.367122 3 6 0 -4.927417 -0.100356 0.176621 4 6 0 -4.216286 -0.407801 -0.993507 5 6 0 -2.855467 -0.089795 -1.078146 6 6 0 -2.177890 0.533514 -0.022461 7 6 0 -0.698969 0.870476 -0.120601 8 6 0 0.177839 -0.368032 -0.157648 9 6 0 1.626991 -0.194100 -0.181597 10 6 0 2.292283 0.917598 0.409135 11 6 0 3.673246 1.003010 0.455891 12 6 0 4.454447 -0.030314 -0.095448 13 6 0 3.835602 -1.145915 -0.692993 14 6 0 2.454853 -1.215478 -0.730137 15 1 0 1.981386 -2.079741 -1.197291 16 1 0 4.446952 -1.935625 -1.122545 17 7 0 5.881760 0.056747 -0.055284 18 8 0 6.558211 -0.865878 -0.548459 19 8 0 6.413210 1.052109 0.472832 20 1 0 4.162602 1.861530 0.908965 21 1 0 1.709023 1.731176 0.836077 22 1 0 -0.154348 -1.062136 -0.941869 23 1 0 -0.440692 1.479919 0.759767 24 6 0 -2.910353 0.839922 1.135489 25 6 0 -4.265314 0.527601 1.243029 26 1 0 -4.825999 0.770212 2.145595 27 1 0 -2.413384 1.334013 1.971800 28 1 0 -2.319611 -0.329949 -1.996528 29 1 0 -4.703030 -0.889174 -1.838189 30 1 0 -8.003342 -1.108706 -0.332324 31 1 0 -6.973008 -0.374708 -1.601404 32 1 0 -6.558119 -1.987530 -0.923526 33 8 0 -0.432692 1.667178 -1.312513 34 1 0 -1.024562 2.432021 -1.297278 35 1 0 -0.071691 -1.018600 0.939134 36 8 0 -0.321912 -1.711541 2.082479 37 1 0 -1.261072 -1.558343 2.252331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430073 0.000000 3 C 2.401144 1.369355 0.000000 4 C 2.839026 2.453379 1.403363 0.000000 5 C 4.237949 3.706405 2.422298 1.400044 0.000000 6 C 5.082268 4.195400 2.828661 2.446234 1.400747 7 C 6.575368 5.714916 4.348635 3.842848 2.547449 8 C 7.202856 6.456551 5.123185 4.473095 3.182087 9 C 8.656966 7.905263 6.564858 5.903283 4.572429 10 C 9.529465 8.645429 7.294817 6.788634 5.452171 11 C 10.897690 10.024795 8.675645 8.144683 6.794967 12 C 11.488262 10.727007 9.386069 8.725286 7.375911 13 C 10.814003 10.178462 8.867915 8.091231 6.784845 14 C 9.434825 8.822102 7.520878 6.725013 5.439463 15 H 9.037940 8.559437 7.316909 6.422465 5.231561 16 H 11.470804 10.920968 9.640271 8.797875 7.532223 17 N 12.918073 12.153782 10.812805 10.152172 8.798116 18 O 13.537012 12.857978 11.533924 10.793410 9.460454 19 O 13.596682 12.750016 11.402882 10.829020 9.466670 20 H 11.612150 10.668980 9.328117 8.886789 7.550467 21 H 9.232537 8.250917 6.916048 6.559870 5.273969 22 H 6.827815 6.280594 4.995821 4.114628 2.874032 23 H 7.139946 6.114899 4.792497 4.570839 3.416586 24 C 4.823332 3.639368 2.423241 2.791935 2.401576 25 C 3.665304 2.352114 1.403544 2.424763 2.785086 26 H 3.977272 2.549666 2.155233 3.407847 3.874933 27 H 5.777009 4.498694 3.405942 3.882965 3.394824 28 H 4.882061 4.592806 3.402343 2.146972 1.090064 29 H 2.547915 2.748436 2.175326 1.087257 2.151781 30 H 1.093797 2.022518 3.276753 3.907713 5.300477 31 H 1.099728 2.094601 2.724167 2.823145 4.160423 32 H 1.099675 2.094833 2.725975 2.825708 4.163526 33 O 7.093127 6.393606 5.054131 4.326995 3.001952 34 H 6.896182 6.162509 4.880327 4.282986 3.124066 35 H 7.096361 6.246324 5.000267 4.613659 3.561110 36 O 7.246960 6.323339 5.238214 5.131041 4.363314 37 H 6.455708 5.471790 4.458293 4.537896 3.973764 6 7 8 9 10 6 C 0.000000 7 C 1.519994 0.000000 8 C 2.525969 1.517915 0.000000 9 C 3.877095 2.558736 1.459748 0.000000 10 C 4.507354 3.038162 2.538692 1.423885 0.000000 11 C 5.889401 4.412049 3.804478 2.454918 1.384392 12 C 6.656660 5.231610 4.290372 2.833506 2.414144 13 C 6.279504 4.995578 3.777687 2.458748 2.802607 14 C 5.002207 3.830055 2.496136 1.424592 2.423712 15 H 5.050634 4.128843 2.695104 2.170915 3.414865 16 H 7.155093 5.946309 4.649053 3.445356 3.889669 17 N 8.073806 6.631170 5.720631 4.264029 3.720362 18 O 8.863093 7.474265 6.411686 4.990271 4.721855 19 O 8.620977 7.139204 6.426052 4.988908 4.123614 20 H 6.544694 5.067254 4.689023 3.441549 2.153818 21 H 4.156871 2.730286 2.781849 2.179237 1.088293 22 H 2.736079 2.169351 1.098695 2.122421 3.424991 23 H 2.127304 1.101442 2.153870 2.822023 2.812170 24 C 1.404008 2.543406 3.559254 4.836467 5.253670 25 C 2.441074 3.833519 4.744015 6.104889 6.621900 26 H 3.430594 4.709360 5.624849 6.927250 7.328502 27 H 2.161790 2.744490 3.761109 4.826684 4.975804 28 H 2.159303 2.754379 3.101643 4.346044 5.349126 29 H 3.420123 4.698828 5.188323 6.580014 7.566326 30 H 6.060429 7.570724 8.216498 9.674841 10.519295 31 H 5.129433 6.565579 7.295141 8.718282 9.568591 32 H 5.133614 6.568298 6.970114 8.412068 9.409855 33 O 2.448498 1.458181 2.418375 2.997602 3.309295 34 H 2.561182 1.982172 3.253432 3.895123 4.025765 35 H 2.787436 2.255022 1.299398 2.195759 3.101311 36 O 3.593842 3.415046 2.659499 3.350655 4.067734 37 H 3.223523 3.441790 3.048820 4.015728 4.706802 11 12 13 14 15 11 C 0.000000 12 C 1.407837 0.000000 13 C 2.442165 1.408757 0.000000 14 C 2.795144 2.409527 1.382999 0.000000 15 H 3.885711 3.395621 2.136460 1.090576 0.000000 16 H 3.424274 2.164531 1.087155 2.154311 2.470905 17 N 2.456470 1.430530 2.457607 3.717213 4.591479 18 O 3.581128 2.308508 2.740787 4.122229 4.779306 19 O 2.740456 2.308968 3.582530 4.717804 5.677927 20 H 1.087107 2.161733 3.423146 3.882143 4.972689 21 H 2.129070 3.392335 3.890764 3.419364 4.328031 22 H 4.568264 4.798133 3.998582 2.622265 2.379521 23 H 4.152622 5.193706 5.224194 4.227192 4.729452 24 C 6.620592 7.517499 7.266004 6.040750 6.155925 25 C 7.991642 8.839515 8.495510 7.217503 7.195462 26 H 8.668706 9.580698 9.314099 8.076112 8.101704 27 H 6.281291 7.300822 7.231942 6.123732 6.403972 28 H 6.611012 7.042141 6.344419 5.018308 4.711595 29 H 8.888485 9.361312 8.618910 7.250485 6.819796 30 H 11.892155 12.506620 11.844495 10.466303 10.069056 31 H 10.930384 11.531402 10.874098 9.505291 9.124232 32 H 10.748347 11.215749 10.430288 9.048046 8.544390 33 O 4.519635 5.314777 5.149333 4.121502 4.458750 34 H 5.213931 6.125931 6.065309 5.072694 5.422335 35 H 4.283104 4.746893 4.236388 3.034575 3.147294 36 O 5.096652 5.512122 5.030715 3.983378 4.024629 37 H 5.842536 6.365068 5.900942 4.777108 4.762907 16 17 18 19 20 16 H 0.000000 17 N 2.677175 0.000000 18 O 2.435436 1.245811 0.000000 19 O 3.916370 1.245829 2.177782 0.000000 20 H 4.315816 2.672549 3.911749 2.431175 0.000000 21 H 4.977739 4.583663 5.672411 4.766807 2.458120 22 H 4.686960 6.202623 6.726941 7.043027 5.532582 23 H 6.252847 6.531701 7.496590 6.873232 4.621493 24 C 8.181218 8.906883 9.767248 9.349490 7.149943 25 C 9.357725 10.240627 11.058929 10.719104 8.539364 26 H 10.197544 10.954862 11.812491 11.366504 9.138663 27 H 8.205468 8.634228 9.575006 8.957406 6.682176 28 H 7.009167 8.436851 9.011096 9.179868 7.433946 29 H 9.237390 10.775495 11.334879 11.518688 9.680529 30 H 12.502723 13.936682 14.565181 14.599807 12.584645 31 H 11.536084 12.954601 13.581009 13.620906 11.632047 32 H 11.006993 12.636594 13.169544 13.395693 11.537207 33 O 6.068542 6.636748 7.474816 7.101559 5.107785 34 H 7.003166 7.408222 8.302729 7.769034 5.665654 35 H 5.050702 6.130972 6.796459 6.823431 5.121063 36 O 5.750170 6.795765 7.414382 7.455909 5.852763 37 H 6.641812 7.678128 8.334574 8.299137 6.551061 21 22 23 24 25 21 H 0.000000 22 H 3.799452 0.000000 23 H 2.165693 3.072394 0.000000 24 C 4.714087 3.940661 2.578758 0.000000 25 C 6.107938 4.919460 3.970918 1.394643 0.000000 26 H 6.733855 5.891880 4.653506 2.166765 1.089885 27 H 4.294397 4.397072 2.319876 1.091109 2.147336 28 H 5.338706 2.517293 3.795144 3.395159 3.875034 29 H 7.425117 4.639376 5.525351 3.878947 3.419467 30 H 10.186272 7.872765 8.067672 5.647138 4.374025 31 H 9.260331 6.884886 7.189292 5.046888 4.029462 32 H 9.234209 6.470315 7.230463 5.053735 4.034452 33 O 3.034383 2.768394 2.080738 3.579926 4.745358 34 H 3.537637 3.618387 2.340691 3.465450 4.536789 35 H 3.277625 1.883322 2.531982 3.398627 4.479908 36 O 4.186945 3.097819 3.456746 3.755900 4.611817 37 H 4.652760 3.416719 3.483075 3.117553 3.794117 26 27 28 29 30 26 H 0.000000 27 H 2.483704 0.000000 28 H 4.964827 4.304089 0.000000 29 H 4.317316 4.970015 2.453261 0.000000 30 H 4.445889 6.521004 5.973344 3.634266 0.000000 31 H 4.467716 6.039675 4.670356 2.339560 1.791900 32 H 4.474917 6.049330 4.675880 2.341869 1.791793 33 O 5.662525 3.849785 2.831405 5.004703 8.122871 34 H 5.391280 3.717703 3.129630 4.985383 7.884875 35 H 5.221000 3.476307 3.761050 5.401813 8.033419 36 O 5.142945 3.696202 4.747409 5.936507 8.074593 37 H 4.259373 3.126059 4.547774 5.387691 7.234696 31 32 33 34 35 31 H 0.000000 32 H 1.798011 0.000000 33 O 6.857731 7.143462 0.000000 34 H 6.584393 7.091712 0.967226 0.000000 35 H 7.382216 6.817777 3.523300 4.220935 0.000000 36 O 7.719792 6.928385 4.791031 5.393105 1.360152 37 H 6.991314 6.191040 4.878351 5.345901 1.852143 36 37 36 O 0.000000 37 H 0.966614 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988859 -0.976028 -0.496407 2 8 0 -6.260253 -0.123011 0.390502 3 6 0 -4.924266 0.062880 0.154457 4 6 0 -4.214784 -0.528720 -0.901986 5 6 0 -2.847251 -0.266499 -1.047644 6 6 0 -2.161238 0.577588 -0.165036 7 6 0 -0.675177 0.852705 -0.327249 8 6 0 0.175629 -0.375557 -0.059725 9 6 0 1.628196 -0.240435 -0.111267 10 6 0 2.314134 0.967062 0.203197 11 6 0 3.696374 1.034438 0.240813 12 6 0 4.458073 -0.115541 -0.040906 13 6 0 3.818518 -1.329355 -0.360632 14 6 0 2.436784 -1.379052 -0.392694 15 1 0 1.947291 -2.320526 -0.644443 16 1 0 4.414997 -2.210451 -0.583762 17 7 0 5.886714 -0.049034 -0.009662 18 8 0 6.545762 -1.075626 -0.262268 19 8 0 6.436668 1.033154 0.270534 20 1 0 4.201692 1.966667 0.480405 21 1 0 1.746251 1.870166 0.418354 22 1 0 -0.167708 -1.230252 -0.658681 23 1 0 -0.407915 1.649587 0.384598 24 6 0 -2.892019 1.165687 0.879635 25 6 0 -4.253672 0.914340 1.046228 26 1 0 -4.812968 1.376206 1.859689 27 1 0 -2.388351 1.835439 1.578399 28 1 0 -2.312660 -0.729277 -1.877276 29 1 0 -4.707926 -1.188321 -1.611821 30 1 0 -8.018467 -0.978124 -0.127226 31 1 0 -6.967605 -0.588394 -1.525333 32 1 0 -6.589489 -2.000463 -0.478465 33 8 0 -0.387211 1.336517 -1.672349 34 1 0 -0.962978 2.094183 -1.845441 35 1 0 -0.092129 -0.740522 1.158282 36 8 0 -0.361662 -1.135499 2.431608 37 1 0 -1.298117 -0.928044 2.551431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0578868 0.0960968 0.0955402 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4626965071 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999992 -0.004013 0.000004 -0.000007 Ang= -0.46 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25544172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2745. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1860 1561. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2379 1631. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869380 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0062 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 0.000000402 -0.000001684 0.000002082 2 8 0.000000198 0.000000593 0.000000318 3 6 -0.000000797 -0.000002152 0.000002232 4 6 -0.000000142 -0.000001189 0.000000013 5 6 -0.000001166 -0.000002746 -0.000000589 6 6 0.000004120 0.000000798 0.000004676 7 6 -0.000021432 -0.000014377 0.000007450 8 6 0.000019751 0.000015941 0.000001426 9 6 -0.000004116 -0.000013871 0.000003295 10 6 -0.000000152 0.000005984 0.000003658 11 6 -0.000003436 0.000001176 -0.000001181 12 6 0.000005053 0.000000735 -0.000001270 13 6 -0.000000244 -0.000000830 0.000000840 14 6 0.000001285 -0.000002194 0.000000460 15 1 -0.000000047 -0.000001285 0.000001977 16 1 -0.000000597 -0.000000346 0.000002964 17 7 -0.000005998 0.000000262 -0.000001078 18 8 0.000005809 -0.000000739 -0.000001981 19 8 -0.000001694 0.000002740 0.000000541 20 1 -0.000000165 0.000001872 -0.000002495 21 1 -0.000001646 0.000001646 -0.000006697 22 1 -0.000001752 0.000007555 -0.000003906 23 1 0.000001257 -0.000000344 -0.000010384 24 6 0.000001526 -0.000003469 0.000002137 25 6 0.000000537 0.000000896 0.000000551 26 1 -0.000000208 0.000002612 -0.000001165 27 1 -0.000001380 0.000003818 -0.000002807 28 1 0.000001457 -0.000000762 -0.000001247 29 1 0.000000448 -0.000003162 0.000002458 30 1 0.000000092 -0.000001035 0.000001405 31 1 0.000000074 -0.000001971 -0.000000608 32 1 0.000000319 -0.000002216 0.000001899 33 8 0.000009401 0.000010119 -0.000013027 34 1 -0.000000151 0.000001219 -0.000006759 35 1 -0.000002446 -0.000024621 0.000005362 36 8 -0.000013475 -0.000000555 0.000029508 37 1 0.000009313 0.000021579 -0.000020058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029508 RMS 0.000006875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056996 RMS 0.000008894 Search for a saddle point. Step number 43 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06059 -0.00028 0.00132 0.00362 0.00434 Eigenvalues --- 0.00446 0.00480 0.00743 0.01352 0.01444 Eigenvalues --- 0.01589 0.01704 0.01754 0.01798 0.01837 Eigenvalues --- 0.01995 0.02050 0.02090 0.02146 0.02284 Eigenvalues --- 0.02315 0.02390 0.02427 0.02595 0.02725 Eigenvalues --- 0.02790 0.02809 0.02859 0.03221 0.04202 Eigenvalues --- 0.04614 0.05335 0.05479 0.06462 0.06715 Eigenvalues --- 0.07591 0.07955 0.08309 0.08406 0.09601 Eigenvalues --- 0.10785 0.10796 0.11077 0.11345 0.11419 Eigenvalues --- 0.11729 0.11780 0.12404 0.12457 0.12560 Eigenvalues --- 0.13080 0.14958 0.15796 0.16822 0.17317 Eigenvalues --- 0.17780 0.18081 0.18109 0.18412 0.18841 Eigenvalues --- 0.19420 0.19795 0.20999 0.21703 0.21875 Eigenvalues --- 0.22136 0.24104 0.25566 0.27965 0.29316 Eigenvalues --- 0.32097 0.32685 0.32995 0.33155 0.33909 Eigenvalues --- 0.34032 0.34272 0.34550 0.35488 0.35676 Eigenvalues --- 0.35740 0.35851 0.36105 0.36481 0.36520 Eigenvalues --- 0.36714 0.36789 0.37427 0.39431 0.40393 Eigenvalues --- 0.41138 0.41959 0.44199 0.44872 0.45246 Eigenvalues --- 0.45921 0.46422 0.49079 0.49874 0.50488 Eigenvalues --- 0.51795 0.52328 0.52354 0.52579 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82631 -0.52166 0.05826 0.05321 0.05256 D35 D44 D46 D36 R16 1 -0.05094 0.04923 -0.04774 0.04675 -0.04655 RFO step: Lambda0=3.028469843D-09 Lambda=-2.84375760D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07191245 RMS(Int)= 0.02605301 Iteration 2 RMS(Cart)= 0.02571470 RMS(Int)= 0.00268545 Iteration 3 RMS(Cart)= 0.00259348 RMS(Int)= 0.00002361 Iteration 4 RMS(Cart)= 0.00001464 RMS(Int)= 0.00002099 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70245 0.00000 0.00000 -0.00009 -0.00009 2.70236 R2 2.06698 0.00000 0.00000 0.00002 0.00002 2.06700 R3 2.07818 0.00000 0.00000 0.00019 0.00019 2.07838 R4 2.07808 0.00000 0.00000 0.00006 0.00006 2.07814 R5 2.58771 -0.00000 0.00000 0.00036 0.00036 2.58807 R6 2.65197 0.00000 0.00000 -0.00035 -0.00035 2.65162 R7 2.65231 -0.00000 0.00000 0.00028 0.00028 2.65259 R8 2.64570 0.00000 0.00000 0.00038 0.00038 2.64608 R9 2.05462 -0.00000 0.00000 -0.00009 -0.00009 2.05453 R10 2.64703 -0.00000 0.00000 -0.00082 -0.00081 2.64622 R11 2.05992 0.00000 0.00000 0.00012 0.00012 2.06004 R12 2.87237 -0.00000 0.00000 0.00014 0.00014 2.87251 R13 2.65319 0.00000 0.00000 -0.00013 -0.00013 2.65306 R14 2.86844 -0.00000 0.00000 0.00084 0.00084 2.86928 R15 2.08142 -0.00001 0.00000 -0.00089 -0.00087 2.08056 R16 2.75556 0.00002 0.00000 -0.00042 -0.00043 2.75514 R17 2.75852 -0.00001 0.00000 -0.00118 -0.00118 2.75734 R18 2.07623 -0.00000 0.00000 0.00051 0.00051 2.07674 R19 2.45551 0.00001 0.00000 0.00678 0.00678 2.46229 R20 2.69075 0.00000 0.00000 0.00036 0.00036 2.69112 R21 2.69209 0.00000 0.00000 -0.00012 -0.00012 2.69197 R22 2.61612 -0.00000 0.00000 -0.00046 -0.00046 2.61566 R23 2.05657 -0.00000 0.00000 -0.00007 -0.00007 2.05650 R24 2.66043 0.00000 0.00000 0.00047 0.00047 2.66089 R25 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66217 0.00000 0.00000 -0.00000 -0.00000 2.66216 R27 2.70331 -0.00000 0.00000 -0.00046 -0.00046 2.70285 R28 2.61349 0.00000 0.00000 0.00026 0.00026 2.61375 R29 2.05442 -0.00000 0.00000 -0.00005 -0.00005 2.05437 R30 2.06089 0.00000 0.00000 0.00005 0.00005 2.06094 R31 2.35424 0.00000 0.00000 0.00027 0.00027 2.35451 R32 2.35428 0.00000 0.00000 0.00019 0.00019 2.35447 R33 3.93203 0.00000 0.00000 -0.00347 -0.00348 3.92855 R34 2.63549 -0.00000 0.00000 0.00007 0.00007 2.63557 R35 2.06190 -0.00000 0.00000 0.00007 0.00007 2.06197 R36 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R37 1.82779 0.00000 0.00000 0.00029 0.00029 1.82809 R38 2.57032 -0.00000 0.00000 0.00157 0.00157 2.57188 R39 1.82663 -0.00001 0.00000 -0.00076 -0.00076 1.82587 A1 1.84565 -0.00000 0.00000 0.00003 0.00003 1.84568 A2 1.93924 -0.00000 0.00000 -0.00023 -0.00023 1.93901 A3 1.93963 0.00000 0.00000 0.00047 0.00047 1.94009 A4 1.91204 -0.00000 0.00000 0.00000 0.00000 1.91204 A5 1.91194 0.00000 0.00000 -0.00007 -0.00007 1.91187 A6 1.91411 -0.00000 0.00000 -0.00019 -0.00019 1.91392 A7 2.06138 -0.00000 0.00000 -0.00026 -0.00026 2.06112 A8 2.17217 -0.00000 0.00000 -0.00000 -0.00000 2.17217 A9 2.02525 0.00000 0.00000 -0.00003 -0.00003 2.02522 A10 2.08575 0.00000 0.00000 0.00002 0.00001 2.08576 A11 2.08654 0.00000 0.00000 0.00001 0.00001 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0.00001 0.00000 0.00053 0.00053 2.07835 A50 2.07847 -0.00001 0.00000 -0.00038 -0.00038 2.07809 A51 2.12689 -0.00000 0.00000 -0.00015 -0.00015 2.12675 A52 2.11949 0.00000 0.00000 -0.00072 -0.00071 2.11878 A53 2.08674 0.00000 0.00000 0.00073 0.00073 2.08747 A54 2.07695 -0.00000 0.00000 -0.00001 -0.00002 2.07693 A55 2.09430 -0.00000 0.00000 0.00015 0.00015 2.09446 A56 2.07844 0.00000 0.00000 -0.00020 -0.00020 2.07824 A57 2.11042 0.00000 0.00000 0.00002 0.00002 2.11044 A58 1.88328 0.00000 0.00000 0.00252 0.00236 1.88564 A59 1.62395 0.00000 0.00000 -0.02099 -0.02083 1.60311 A60 1.81904 -0.00005 0.00000 -0.02510 -0.02510 1.79394 A61 3.14867 -0.00005 0.00000 -0.01671 -0.01670 3.13197 A62 3.13138 0.00006 0.00000 0.01383 0.01381 3.14519 D1 -3.13967 -0.00000 0.00000 0.00252 0.00252 -3.13715 D2 -1.06640 -0.00000 0.00000 0.00242 0.00242 -1.06398 D3 1.07016 -0.00000 0.00000 0.00234 0.00234 1.07250 D4 -0.00085 -0.00000 0.00000 -0.00548 -0.00548 -0.00633 D5 3.13505 -0.00000 0.00000 -0.00835 -0.00835 3.12670 D6 3.14108 0.00000 0.00000 -0.00059 -0.00059 3.14049 D7 -0.00009 -0.00000 0.00000 -0.00027 -0.00026 -0.00035 D8 0.00536 0.00000 0.00000 0.00237 0.00237 0.00773 D9 -3.13581 -0.00000 0.00000 0.00270 0.00270 -3.13311 D10 -3.13748 0.00000 0.00000 0.00134 0.00134 -3.13614 D11 -0.00277 0.00000 0.00000 -0.00227 -0.00227 -0.00504 D12 -0.00128 -0.00000 0.00000 -0.00138 -0.00138 -0.00266 D13 3.13343 -0.00000 0.00000 -0.00499 -0.00499 3.12844 D14 -0.00237 -0.00000 0.00000 -0.00019 -0.00019 -0.00256 D15 -3.13510 -0.00000 0.00000 0.00194 0.00195 -3.13315 D16 3.13881 0.00000 0.00000 -0.00051 -0.00051 3.13830 D17 0.00608 0.00000 0.00000 0.00162 0.00163 0.00771 D18 3.13743 -0.00000 0.00000 -0.01820 -0.01818 3.11925 D19 -0.00464 -0.00000 0.00000 -0.00292 -0.00292 -0.00756 D20 -0.01312 -0.00000 0.00000 -0.02033 -0.02031 -0.03344 D21 3.12799 -0.00000 0.00000 -0.00505 -0.00505 3.12294 D22 -1.17883 -0.00001 0.00000 -0.09367 -0.09367 -1.27250 D23 2.99777 0.00000 0.00000 -0.09384 -0.09385 2.90393 D24 0.94584 0.00000 0.00000 -0.09569 -0.09570 0.85014 D25 1.96325 -0.00001 0.00000 -0.10942 -0.10941 1.85384 D26 -0.14333 -0.00000 0.00000 -0.10958 -0.10959 -0.25292 D27 -2.19526 -0.00000 0.00000 -0.11144 -0.11144 -2.30670 D28 0.00884 0.00000 0.00000 0.00393 0.00392 0.01277 D29 -3.13170 -0.00000 0.00000 0.00784 0.00783 -3.12387 D30 -3.13322 0.00000 0.00000 0.01913 0.01915 -3.11407 D31 0.00942 0.00000 0.00000 0.02303 0.02306 0.03248 D32 -3.08719 0.00000 0.00000 0.00667 0.00667 -3.08053 D33 0.91606 0.00001 0.00000 0.01286 0.01287 0.92893 D34 -1.02825 0.00002 0.00000 0.00786 0.00786 -1.02039 D35 -1.00276 -0.00000 0.00000 0.00609 0.00608 -0.99668 D36 3.00049 -0.00000 0.00000 0.01228 0.01229 3.01278 D37 1.05618 0.00001 0.00000 0.00728 0.00728 1.06346 D38 1.05259 -0.00001 0.00000 0.00322 0.00321 1.05581 D39 -1.22734 -0.00001 0.00000 0.00942 0.00942 -1.21792 D40 3.11154 0.00000 0.00000 0.00441 0.00441 3.11595 D41 0.93472 0.00001 0.00000 0.05669 0.05670 0.99142 D42 3.09819 -0.00000 0.00000 0.05386 0.05386 -3.13113 D43 0.51359 -0.00001 0.00000 0.02369 0.02369 0.53728 D44 -2.71086 -0.00000 0.00000 0.02677 0.02677 -2.68409 D45 2.79087 -0.00001 0.00000 0.01507 0.01508 2.80595 D46 -0.43358 -0.00000 0.00000 0.01815 0.01816 -0.41543 D47 -1.55235 0.00001 0.00000 0.02705 0.02704 -1.52531 D48 1.50638 0.00002 0.00000 0.03013 0.03012 1.53651 D49 0.60110 -0.00001 0.00000 -0.40237 -0.40237 0.19873 D50 2.80841 -0.00001 0.00000 -0.40402 -0.40411 2.40430 D51 -1.43826 0.00001 0.00000 -0.39472 -0.39464 -1.83290 D52 3.05617 0.00001 0.00000 0.00425 0.00425 3.06042 D53 -0.08942 0.00000 0.00000 0.00433 0.00433 -0.08510 D54 -0.00505 0.00000 0.00000 0.00123 0.00123 -0.00382 D55 3.13255 -0.00000 0.00000 0.00131 0.00131 3.13385 D56 -3.06000 -0.00001 0.00000 -0.00658 -0.00658 -3.06658 D57 0.08452 -0.00000 0.00000 -0.00426 -0.00426 0.08026 D58 0.00421 -0.00000 0.00000 -0.00377 -0.00377 0.00044 D59 -3.13446 0.00000 0.00000 -0.00145 -0.00145 -3.13591 D60 0.00267 0.00000 0.00000 0.00224 0.00224 0.00490 D61 3.13866 -0.00000 0.00000 0.00007 0.00007 3.13873 D62 -3.13498 0.00000 0.00000 0.00216 0.00216 -3.13282 D63 0.00101 0.00000 0.00000 -0.00001 -0.00001 0.00100 D64 0.00080 -0.00000 0.00000 -0.00336 -0.00336 -0.00255 D65 3.13625 -0.00000 0.00000 -0.00362 -0.00362 3.13263 D66 -3.13526 0.00000 0.00000 -0.00121 -0.00121 -3.13647 D67 0.00019 -0.00000 0.00000 -0.00148 -0.00148 -0.00129 D68 -0.00163 0.00000 0.00000 0.00091 0.00091 -0.00073 D69 3.13392 -0.00000 0.00000 0.00092 0.00092 3.13483 D70 -3.13708 0.00000 0.00000 0.00118 0.00118 -3.13590 D71 -0.00153 0.00000 0.00000 0.00119 0.00119 -0.00034 D72 -3.14079 0.00000 0.00000 0.02304 0.02304 -3.11775 D73 0.00198 0.00000 0.00000 0.02261 0.02261 0.02459 D74 -0.00532 0.00000 0.00000 0.02278 0.02278 0.01745 D75 3.13745 0.00000 0.00000 0.02234 0.02234 -3.12340 D76 -0.00098 0.00000 0.00000 0.00274 0.00274 0.00176 D77 3.13768 -0.00000 0.00000 0.00042 0.00042 3.13810 D78 -3.13646 0.00000 0.00000 0.00273 0.00273 -3.13373 D79 0.00221 -0.00000 0.00000 0.00040 0.00040 0.00261 D80 -2.11773 0.00000 0.00000 -0.04647 -0.04652 -2.16425 D81 -0.00600 -0.00000 0.00000 -0.00183 -0.00183 -0.00782 D82 -3.14057 -0.00000 0.00000 0.00185 0.00185 -3.13872 D83 3.13455 0.00000 0.00000 -0.00572 -0.00571 3.12885 D84 -0.00002 0.00000 0.00000 -0.00204 -0.00203 -0.00205 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.739721 0.001800 NO RMS Displacement 0.087005 0.001200 NO Predicted change in Energy=-9.043809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.982251 -0.998628 -0.703805 2 8 0 -6.239154 -0.441459 0.383552 3 6 0 -4.916901 -0.149476 0.178490 4 6 0 -4.233836 -0.366284 -1.027878 5 6 0 -2.878602 -0.027658 -1.124636 6 6 0 -2.180336 0.528035 -0.045507 7 6 0 -0.702004 0.864622 -0.154336 8 6 0 0.172399 -0.376680 -0.152860 9 6 0 1.621416 -0.206515 -0.173707 10 6 0 2.286696 0.906463 0.415088 11 6 0 3.667432 0.991948 0.461273 12 6 0 4.448827 -0.041069 -0.090994 13 6 0 3.829853 -1.158340 -0.685272 14 6 0 2.448976 -1.229576 -0.719392 15 1 0 1.975303 -2.095307 -1.183670 16 1 0 4.441074 -1.948140 -1.114769 17 7 0 5.875832 0.048840 -0.055037 18 8 0 6.553123 -0.860968 -0.570713 19 8 0 6.406632 1.034489 0.491852 20 1 0 4.156941 1.851196 0.912794 21 1 0 1.703396 1.720594 0.840821 22 1 0 -0.157782 -1.084824 -0.925670 23 1 0 -0.444211 1.501356 0.706059 24 6 0 -2.885443 0.748227 1.148389 25 6 0 -4.233819 0.412621 1.268350 26 1 0 -4.774362 0.589431 2.198093 27 1 0 -2.373619 1.195315 2.002056 28 1 0 -2.362816 -0.194254 -2.070461 29 1 0 -4.738037 -0.792664 -1.891594 30 1 0 -7.997809 -1.145465 -0.324999 31 1 0 -7.005210 -0.310414 -1.561395 32 1 0 -6.562944 -1.965883 -1.016774 33 8 0 -0.427823 1.622563 -1.369237 34 1 0 -0.981093 2.416040 -1.358574 35 1 0 -0.090411 -0.994526 0.963819 36 8 0 -0.378195 -1.635570 2.129372 37 1 0 -1.162722 -1.166899 2.443100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430027 0.000000 3 C 2.401078 1.369546 0.000000 4 C 2.838779 2.453382 1.403177 0.000000 5 C 4.237902 3.706639 2.422321 1.400246 0.000000 6 C 5.081579 4.194999 2.828071 2.445756 1.400318 7 C 6.573821 5.714473 4.347934 3.840839 2.544646 8 C 7.202734 6.434279 5.105134 4.492290 3.220989 9 C 8.656300 7.883800 6.548045 5.919385 4.602871 10 C 9.528624 8.631802 7.284422 6.798483 5.470250 11 C 10.896584 10.010052 8.664501 8.154287 6.812141 12 C 11.487471 10.706000 9.370231 8.739116 7.399987 13 C 10.813299 10.150921 8.847011 8.109736 6.817247 14 C 9.434067 8.793248 7.498597 6.745399 5.476488 15 H 9.037187 8.524594 7.290008 6.447263 5.276272 16 H 11.470084 10.889551 9.616622 8.818384 7.567431 17 N 12.916980 12.132833 10.797081 10.164848 8.819864 18 O 13.536729 12.834678 11.516466 10.807970 9.484655 19 O 13.595048 12.732087 11.389573 10.839340 9.484554 20 H 11.611050 10.659041 9.320757 8.893175 7.561751 21 H 9.231495 8.244251 6.911164 6.564893 5.283381 22 H 6.828619 6.253884 4.974260 4.140165 2.925757 23 H 7.140280 6.120449 4.796721 4.566823 3.408164 24 C 4.823480 3.639740 2.423509 2.792210 2.401809 25 C 3.665365 2.352380 1.403692 2.424738 2.785110 26 H 3.977150 2.549688 2.155249 3.407704 3.874950 27 H 5.777072 4.498993 3.406191 3.883232 3.395125 28 H 4.884050 4.594485 3.403401 2.148789 1.090127 29 H 2.547500 2.748269 2.175070 1.087210 2.151966 30 H 1.093807 2.022507 3.276811 3.907512 5.300490 31 H 1.099829 2.094477 2.722890 2.822813 4.159279 32 H 1.099705 2.095142 2.727168 2.825524 4.164460 33 O 7.090414 6.411242 5.068274 4.307873 2.964688 34 H 6.935601 6.232777 4.943179 4.293136 3.102728 35 H 7.090730 6.200777 4.962445 4.639991 3.615313 36 O 7.214301 6.230941 5.158902 5.142497 4.407491 37 H 6.618024 5.526134 4.500830 4.703234 4.119570 6 7 8 9 10 6 C 0.000000 7 C 1.520066 0.000000 8 C 2.522974 1.518358 0.000000 9 C 3.874186 2.558513 1.459123 0.000000 10 C 4.506632 3.042749 2.537572 1.424078 0.000000 11 C 5.887990 4.414426 3.803361 2.454729 1.384150 12 C 6.653702 5.230234 4.290023 2.833455 2.414279 13 C 6.274993 4.991192 3.777754 2.458630 2.802773 14 C 4.997384 3.825392 2.496236 1.424528 2.424055 15 H 5.044470 4.121732 2.695684 2.170897 3.415203 16 H 7.149674 5.940144 4.649338 3.445189 3.889803 17 N 8.070413 6.628973 5.720121 4.263724 3.720004 18 O 8.858808 7.469130 6.412704 4.990757 4.722077 19 O 8.618658 7.139966 6.424384 4.988121 4.122639 20 H 6.544477 5.071631 4.687817 3.441446 2.153613 21 H 4.158263 2.740251 2.780272 2.179389 1.088254 22 H 2.732532 2.165981 1.098965 2.121891 3.426124 23 H 2.127518 1.100984 2.155219 2.820927 2.810057 24 C 1.403940 2.545201 3.508427 4.792833 5.226260 25 C 2.440560 3.834326 4.696551 6.061900 6.594623 26 H 3.430231 4.711025 5.561546 6.867674 7.289593 27 H 2.162206 2.748396 3.687416 4.760187 4.931576 28 H 2.157647 2.747918 3.183990 4.412701 5.385861 29 H 3.419667 4.696193 5.225765 6.613422 7.586481 30 H 6.059844 7.569567 8.208103 9.666127 10.513286 31 H 5.126433 6.564368 7.314809 8.738143 9.577410 32 H 5.135196 6.565530 6.974006 8.413673 9.413646 33 O 2.453886 1.457956 2.415950 2.995697 3.326444 34 H 2.593625 1.983678 3.253240 3.880047 4.012873 35 H 2.775737 2.254051 1.302987 2.201199 3.092815 36 O 3.557948 3.401636 2.663933 3.368206 4.062308 37 H 3.178287 3.329567 3.024236 3.939726 4.506679 11 12 13 14 15 11 C 0.000000 12 C 1.408084 0.000000 13 C 2.442270 1.408755 0.000000 14 C 2.795313 2.409738 1.383134 0.000000 15 H 3.885908 3.395903 2.136742 1.090601 0.000000 16 H 3.424405 2.164509 1.087126 2.154324 2.471120 17 N 2.456229 1.430286 2.457744 3.717399 4.591874 18 O 3.581272 2.308772 2.741852 4.123349 4.780769 19 O 2.739701 2.308578 3.582444 4.717642 5.677999 20 H 1.087106 2.161817 3.423172 3.882311 4.972886 21 H 2.128947 3.392510 3.890892 3.419599 4.328233 22 H 4.568244 4.796556 3.995551 2.618910 2.374382 23 H 4.150304 5.191935 5.222778 4.226161 4.728753 24 C 6.593307 7.480012 7.217514 5.988016 6.095165 25 C 7.963464 8.800113 8.444369 7.162938 7.131290 26 H 8.628004 9.523900 9.241267 7.999820 8.012623 27 H 6.237761 7.242601 7.158526 6.045147 6.315866 28 H 6.646852 7.095085 6.418517 5.103981 4.818680 29 H 8.909138 9.391780 8.660120 7.295074 6.875098 30 H 11.885478 12.497728 11.833155 10.454565 10.054973 31 H 10.940411 11.551172 10.903447 9.536008 9.163958 32 H 10.751464 11.217000 10.429394 9.046838 8.540859 33 O 4.529852 5.308794 5.131183 4.102800 4.430802 34 H 5.191211 6.093290 6.031147 5.046231 5.396584 35 H 4.280188 4.756721 4.256149 3.055640 3.176571 36 O 5.104263 5.547306 5.085041 4.034003 4.089812 37 H 5.649659 6.259282 5.891740 4.801005 4.884937 16 17 18 19 20 16 H 0.000000 17 N 2.677590 0.000000 18 O 2.436943 1.245951 0.000000 19 O 3.916724 1.245930 2.177903 0.000000 20 H 4.315866 2.672035 3.911306 2.430085 0.000000 21 H 4.977833 4.583290 5.672454 4.765810 2.458072 22 H 4.683006 6.200620 6.724013 7.042186 5.533263 23 H 6.251436 6.529320 7.494892 6.870073 4.619062 24 C 8.128354 8.871151 9.727865 9.319638 7.132126 25 C 9.300872 10.202388 11.016456 10.686854 8.520608 26 H 10.116254 10.899334 11.750824 11.319186 9.111104 27 H 8.126251 8.579014 9.514945 8.910634 6.653186 28 H 7.091007 8.485066 9.065744 9.218377 7.455931 29 H 9.284109 10.804411 11.368364 11.542225 9.694082 30 H 12.489749 13.927568 14.555787 14.591345 12.579748 31 H 11.571475 12.973797 13.605622 13.634591 11.635625 32 H 11.004469 12.637531 13.170081 13.397316 11.541632 33 O 6.043247 6.628710 7.452461 7.107690 5.126403 34 H 6.964582 7.370229 8.253722 7.740235 5.646022 35 H 5.075851 6.141883 6.819763 6.822845 5.112801 36 O 5.817862 6.835330 7.478880 7.472922 5.848509 37 H 6.683660 7.567031 8.289206 8.120875 6.304725 21 22 23 24 25 21 H 0.000000 22 H 3.801953 0.000000 23 H 2.162971 3.071304 0.000000 24 C 4.700802 3.886121 2.592773 0.000000 25 C 6.094596 4.865197 3.982793 1.394682 0.000000 26 H 6.714393 5.820124 4.669901 2.166820 1.089895 27 H 4.271585 4.322100 2.344330 1.091145 2.147388 28 H 5.355025 2.639288 3.776930 3.394467 3.875127 29 H 7.434691 4.690107 5.517904 3.879168 3.419385 30 H 10.182672 7.863238 8.070042 5.647409 4.374245 31 H 9.259344 6.920341 7.174298 5.043424 4.026269 32 H 9.239760 6.466117 7.240773 5.057503 4.037809 33 O 3.071818 2.756741 2.078897 3.625300 4.786066 34 H 3.539417 3.622333 2.321120 3.562725 4.636231 35 H 3.256493 1.892845 2.533977 3.299009 4.386414 36 O 4.154181 3.112103 3.445356 3.595984 4.449975 37 H 4.372591 3.516426 3.263918 2.883011 3.647815 26 27 28 29 30 26 H 0.000000 27 H 2.483766 0.000000 28 H 4.964905 4.303070 0.000000 29 H 4.317065 4.970215 2.455965 0.000000 30 H 4.445950 6.521192 5.975332 3.633841 0.000000 31 H 4.463200 6.034652 4.671666 2.341296 1.791993 32 H 4.479289 6.054498 4.678676 2.339238 1.791780 33 O 5.717133 3.915901 2.745312 4.968312 8.127552 34 H 5.511377 3.837073 3.038021 4.969358 7.936428 35 H 5.096249 3.329621 3.874419 5.458440 8.013163 36 O 4.927640 3.465809 4.863611 5.990565 8.020140 37 H 4.023514 2.690882 4.770587 5.631385 7.374364 31 32 33 34 35 31 H 0.000000 32 H 1.797995 0.000000 33 O 6.858231 7.116241 0.000000 34 H 6.615487 7.104585 0.967381 0.000000 35 H 7.393183 6.838126 3.522237 4.221230 0.000000 36 O 7.700332 6.946831 4.781021 5.380037 1.360981 37 H 7.134718 6.463088 4.780700 5.227157 1.835167 36 37 36 O 0.000000 37 H 0.966209 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.992981 -1.045628 -0.255486 2 8 0 -6.240824 -0.056953 0.452863 3 6 0 -4.911395 0.079134 0.153271 4 6 0 -4.229409 -0.692289 -0.799991 5 6 0 -2.866292 -0.464758 -1.025447 6 6 0 -2.158959 0.519600 -0.324297 7 6 0 -0.672784 0.737315 -0.557717 8 6 0 0.172312 -0.373967 0.039175 9 6 0 1.624979 -0.261186 -0.038802 10 6 0 2.314082 0.985047 -0.032758 11 6 0 3.696272 1.055916 -0.012741 12 6 0 4.455183 -0.130116 -0.003768 13 6 0 3.812292 -1.383596 -0.011983 14 6 0 2.430252 -1.436218 -0.028049 15 1 0 1.938058 -2.409389 -0.037680 16 1 0 4.406345 -2.294060 -0.011335 17 7 0 5.883769 -0.061032 0.005793 18 8 0 6.541363 -1.119161 -0.012299 19 8 0 6.435594 1.055704 0.032791 20 1 0 4.204190 2.017069 -0.011100 21 1 0 1.748525 1.914680 -0.047768 22 1 0 -0.171671 -1.355853 -0.314800 23 1 0 -0.403145 1.698739 -0.093902 24 6 0 -2.862858 1.288565 0.616057 25 6 0 -4.219129 1.074477 0.860669 26 1 0 -4.758609 1.677852 1.590580 27 1 0 -2.343675 2.074647 1.166622 28 1 0 -2.351267 -1.066210 -1.774700 29 1 0 -4.740452 -1.464968 -1.369049 30 1 0 -8.013007 -0.977796 0.133564 31 1 0 -6.996847 -0.841057 -1.336115 32 1 0 -6.595348 -2.054248 -0.071302 33 8 0 -0.376721 0.829788 -1.982298 34 1 0 -0.911299 1.545500 -2.353525 35 1 0 -0.108764 -0.389209 1.311393 36 8 0 -0.415519 -0.401471 2.637297 37 1 0 -1.189945 0.174500 2.682931 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0584815 0.0961516 0.0958671 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.4663256784 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.44D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.992171 0.124887 0.000054 0.000551 Ang= 14.35 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25177827. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 48. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 1282 927. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1867. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 1998 252. Error on total polarization charges = 0.02717 SCF Done: E(RB3LYP) = -1012.24831201 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 2.0062 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 0.000011782 0.000028007 -0.000006695 2 8 -0.000010683 -0.000023150 0.000036575 3 6 -0.000015200 0.000044885 -0.000206091 4 6 -0.000172134 0.000002651 0.000090255 5 6 0.000044183 -0.000000299 0.000146553 6 6 -0.000006591 -0.000176267 -0.000942550 7 6 0.000509715 0.001291655 -0.000188375 8 6 -0.000524939 -0.000793251 0.000365613 9 6 0.000335505 0.000175708 -0.000272906 10 6 -0.000021599 -0.000232168 -0.000074889 11 6 0.000139330 -0.000021098 -0.000012197 12 6 -0.000188367 -0.000014266 0.000064636 13 6 0.000028953 0.000054797 -0.000062267 14 6 0.000026407 0.000086295 0.000111715 15 1 0.000020407 -0.000000975 0.000011874 16 1 0.000029112 -0.000021278 -0.000003289 17 7 0.000187272 0.000020165 0.000022620 18 8 -0.000166194 0.000035300 0.000176622 19 8 0.000063596 -0.000039654 -0.000131762 20 1 -0.000028189 0.000006948 -0.000000169 21 1 -0.000056574 0.000040461 0.000031045 22 1 -0.000116637 -0.000169079 0.000212401 23 1 0.000175626 -0.000030316 0.000427544 24 6 -0.000247759 0.000264312 -0.000179014 25 6 0.000171548 0.000228394 -0.000017123 26 1 0.000036534 -0.000021343 -0.000001517 27 1 0.000029541 -0.000035108 0.000111812 28 1 -0.000127648 -0.000188881 0.000187107 29 1 -0.000035706 -0.000010426 -0.000062165 30 1 0.000001321 -0.000010940 0.000004175 31 1 0.000001470 -0.000034393 0.000033292 32 1 0.000020237 0.000003271 0.000040866 33 8 -0.000212613 -0.000086088 0.000473940 34 1 -0.000201773 -0.000307899 0.000017753 35 1 0.000034552 0.000302134 -0.000213345 36 8 0.000793829 0.000273652 -0.000516858 37 1 -0.000528315 -0.000641756 0.000324814 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291655 RMS 0.000260009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002015978 RMS 0.000318434 Search for a saddle point. Step number 44 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 37 40 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06058 0.00033 0.00132 0.00382 0.00434 Eigenvalues --- 0.00449 0.00479 0.00776 0.01352 0.01445 Eigenvalues --- 0.01589 0.01704 0.01754 0.01798 0.01837 Eigenvalues --- 0.01996 0.02050 0.02089 0.02146 0.02285 Eigenvalues --- 0.02316 0.02391 0.02433 0.02609 0.02725 Eigenvalues --- 0.02790 0.02809 0.02858 0.03222 0.04209 Eigenvalues --- 0.04655 0.05337 0.05482 0.06462 0.06733 Eigenvalues --- 0.07588 0.07962 0.08309 0.08406 0.09618 Eigenvalues --- 0.10785 0.10796 0.11078 0.11345 0.11418 Eigenvalues --- 0.11729 0.11780 0.12403 0.12457 0.12560 Eigenvalues --- 0.13079 0.14968 0.15797 0.16823 0.17317 Eigenvalues --- 0.17781 0.18081 0.18108 0.18413 0.18841 Eigenvalues --- 0.19420 0.19796 0.21003 0.21706 0.21876 Eigenvalues --- 0.22137 0.24138 0.25567 0.27966 0.29321 Eigenvalues --- 0.32097 0.32685 0.32994 0.33155 0.33852 Eigenvalues --- 0.34028 0.34272 0.34550 0.35488 0.35677 Eigenvalues --- 0.35740 0.35852 0.36105 0.36481 0.36521 Eigenvalues --- 0.36714 0.36790 0.37427 0.39432 0.40394 Eigenvalues --- 0.41141 0.41960 0.44199 0.44872 0.45248 Eigenvalues --- 0.45922 0.46422 0.49080 0.49874 0.50499 Eigenvalues --- 0.51795 0.52328 0.52354 0.52579 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 -0.82630 0.52158 -0.05845 -0.05336 -0.05263 D35 D44 D46 D36 R16 1 0.05084 -0.04945 0.04743 -0.04690 0.04653 RFO step: Lambda0=1.699117255D-06 Lambda=-5.90102782D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07253750 RMS(Int)= 0.00311490 Iteration 2 RMS(Cart)= 0.00349318 RMS(Int)= 0.00002363 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00002230 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70236 -0.00006 0.00000 0.00008 0.00008 2.70243 R2 2.06700 0.00000 0.00000 -0.00002 -0.00002 2.06698 R3 2.07838 -0.00005 0.00000 -0.00018 -0.00018 2.07819 R4 2.07814 -0.00001 0.00000 -0.00005 -0.00005 2.07809 R5 2.58807 -0.00000 0.00000 -0.00033 -0.00033 2.58773 R6 2.65162 -0.00011 0.00000 0.00039 0.00038 2.65200 R7 2.65259 -0.00001 0.00000 -0.00031 -0.00032 2.65227 R8 2.64608 0.00019 0.00000 -0.00039 -0.00039 2.64569 R9 2.05453 0.00007 0.00000 0.00009 0.00009 2.05462 R10 2.64622 0.00003 0.00000 0.00074 0.00074 2.64696 R11 2.06004 -0.00019 0.00000 -0.00012 -0.00012 2.05992 R12 2.87251 0.00022 0.00000 -0.00021 -0.00021 2.87230 R13 2.65306 0.00001 0.00000 0.00010 0.00011 2.65317 R14 2.86928 0.00078 0.00000 -0.00083 -0.00083 2.86845 R15 2.08056 0.00030 0.00000 0.00093 0.00095 2.08151 R16 2.75514 -0.00074 0.00000 0.00046 0.00046 2.75560 R17 2.75734 0.00038 0.00000 0.00131 0.00131 2.75865 R18 2.07674 -0.00001 0.00000 -0.00039 -0.00039 2.07635 R19 2.46229 -0.00038 0.00000 -0.00500 -0.00500 2.45729 R20 2.69112 -0.00011 0.00000 -0.00037 -0.00037 2.69075 R21 2.69197 -0.00007 0.00000 0.00009 0.00009 2.69206 R22 2.61566 0.00007 0.00000 0.00043 0.00043 2.61610 R23 2.05650 0.00007 0.00000 0.00007 0.00007 2.05657 R24 2.66089 -0.00010 0.00000 -0.00045 -0.00045 2.66045 R25 2.05433 -0.00001 0.00000 0.00001 0.00001 2.05434 R26 2.66216 -0.00004 0.00000 -0.00000 -0.00000 2.66216 R27 2.70285 0.00009 0.00000 0.00044 0.00044 2.70329 R28 2.61375 -0.00000 0.00000 -0.00023 -0.00023 2.61351 R29 2.05437 0.00003 0.00000 0.00005 0.00005 2.05442 R30 2.06094 -0.00001 0.00000 -0.00004 -0.00004 2.06090 R31 2.35451 -0.00019 0.00000 -0.00027 -0.00027 2.35424 R32 2.35447 -0.00006 0.00000 -0.00019 -0.00019 2.35427 R33 3.92855 0.00006 0.00000 0.00291 0.00290 3.93145 R34 2.63557 -0.00025 0.00000 -0.00006 -0.00006 2.63551 R35 2.06197 0.00009 0.00000 0.00002 0.00002 2.06199 R36 2.05960 -0.00002 0.00000 -0.00002 -0.00002 2.05958 R37 1.82809 -0.00014 0.00000 -0.00028 -0.00028 1.82781 R38 2.57188 -0.00005 0.00000 -0.00235 -0.00235 2.56953 R39 1.82587 0.00022 0.00000 0.00072 0.00072 1.82659 A1 1.84568 0.00001 0.00000 -0.00003 -0.00003 1.84565 A2 1.93901 0.00003 0.00000 0.00024 0.00024 1.93925 A3 1.94009 -0.00008 0.00000 -0.00047 -0.00047 1.93962 A4 1.91204 0.00001 0.00000 -0.00001 -0.00001 1.91203 A5 1.91187 0.00000 0.00000 0.00008 0.00008 1.91194 A6 1.91392 0.00002 0.00000 0.00019 0.00019 1.91411 A7 2.06112 -0.00001 0.00000 0.00025 0.00025 2.06137 A8 2.17217 0.00012 0.00000 -0.00001 -0.00001 2.17216 A9 2.02522 -0.00008 0.00000 0.00003 0.00003 2.02525 A10 2.08576 -0.00004 0.00000 -0.00001 -0.00001 2.08575 A11 2.08655 -0.00003 0.00000 0.00003 0.00003 2.08658 A12 2.11513 0.00002 0.00000 0.00004 0.00004 2.11517 A13 2.08150 0.00001 0.00000 -0.00007 -0.00007 2.08143 A14 2.12391 0.00005 0.00000 0.00033 0.00034 2.12425 A15 2.07251 -0.00013 0.00000 -0.00242 -0.00242 2.07009 A16 2.08672 0.00008 0.00000 0.00210 0.00210 2.08881 A17 2.11490 0.00083 0.00000 0.00358 0.00354 2.11845 A18 2.05685 -0.00018 0.00000 -0.00084 -0.00086 2.05598 A19 2.11134 -0.00065 0.00000 -0.00254 -0.00258 2.10876 A20 1.95949 0.00086 0.00000 0.00548 0.00548 1.96497 A21 1.87531 -0.00015 0.00000 -0.00105 -0.00106 1.87425 A22 1.93657 -0.00068 0.00000 -0.00633 -0.00634 1.93023 A23 1.91474 -0.00015 0.00000 -0.00150 -0.00149 1.91325 A24 1.89390 -0.00023 0.00000 0.00193 0.00195 1.89585 A25 2.06752 -0.00081 0.00000 -0.00080 -0.00078 2.06674 A26 1.93167 0.00006 0.00000 0.00514 0.00519 1.93686 A27 1.84661 0.00150 0.00000 0.00829 0.00830 1.85491 A28 1.94278 0.00045 0.00000 -0.00036 -0.00043 1.94235 A29 1.84195 -0.00065 0.00000 -0.00373 -0.00375 1.83820 A30 1.80958 -0.00050 0.00000 -0.01006 -0.01009 1.79949 A31 2.15216 -0.00010 0.00000 0.00111 0.00111 2.15327 A32 2.09281 0.00016 0.00000 -0.00097 -0.00097 2.09184 A33 2.03563 -0.00006 0.00000 -0.00033 -0.00033 2.03530 A34 2.12713 0.00009 0.00000 0.00022 0.00022 2.12735 A35 2.08981 -0.00006 0.00000 0.00002 0.00002 2.08984 A36 2.06623 -0.00002 0.00000 -0.00024 -0.00024 2.06599 A37 2.08883 -0.00006 0.00000 -0.00015 -0.00015 2.08868 A38 2.10813 0.00000 0.00000 -0.00004 -0.00004 2.10809 A39 2.08620 0.00006 0.00000 0.00020 0.00020 2.08640 A40 2.09840 0.00000 0.00000 0.00011 0.00011 2.09851 A41 2.09172 0.00015 0.00000 0.00033 0.00033 2.09206 A42 2.09304 -0.00015 0.00000 -0.00044 -0.00044 2.09260 A43 2.08279 0.00001 0.00000 -0.00013 -0.00013 2.08266 A44 2.08956 -0.00002 0.00000 -0.00000 -0.00000 2.08956 A45 2.11082 0.00001 0.00000 0.00013 0.00013 2.11095 A46 2.13359 0.00002 0.00000 0.00028 0.00028 2.13387 A47 2.07243 0.00000 0.00000 -0.00003 -0.00003 2.07239 A48 2.07716 -0.00003 0.00000 -0.00024 -0.00024 2.07692 A49 2.07835 -0.00020 0.00000 -0.00050 -0.00050 2.07785 A50 2.07809 0.00022 0.00000 0.00036 0.00036 2.07845 A51 2.12675 -0.00002 0.00000 0.00014 0.00014 2.12689 A52 2.11878 0.00015 0.00000 0.00073 0.00074 2.11951 A53 2.08747 -0.00004 0.00000 -0.00066 -0.00067 2.08680 A54 2.07693 -0.00011 0.00000 -0.00005 -0.00006 2.07687 A55 2.09446 0.00005 0.00000 -0.00020 -0.00020 2.09425 A56 2.07824 -0.00000 0.00000 0.00021 0.00021 2.07845 A57 2.11044 -0.00005 0.00000 0.00002 0.00002 2.11045 A58 1.88564 -0.00016 0.00000 -0.00172 -0.00185 1.88379 A59 1.60311 -0.00011 0.00000 0.01806 0.01818 1.62129 A60 1.79394 0.00120 0.00000 0.02731 0.02731 1.82125 A61 3.13197 0.00126 0.00000 0.01559 0.01561 3.14758 A62 3.14519 -0.00202 0.00000 -0.02206 -0.02208 3.12311 D1 -3.13715 -0.00002 0.00000 -0.00259 -0.00259 -3.13974 D2 -1.06398 0.00002 0.00000 -0.00250 -0.00250 -1.06648 D3 1.07250 0.00001 0.00000 -0.00241 -0.00241 1.07009 D4 -0.00633 0.00007 0.00000 0.00567 0.00567 -0.00066 D5 3.12670 0.00013 0.00000 0.00829 0.00829 3.13499 D6 3.14049 0.00005 0.00000 0.00051 0.00051 3.14099 D7 -0.00035 0.00005 0.00000 0.00029 0.00029 -0.00006 D8 0.00773 -0.00002 0.00000 -0.00220 -0.00220 0.00553 D9 -3.13311 -0.00002 0.00000 -0.00242 -0.00241 -3.13553 D10 -3.13614 -0.00009 0.00000 -0.00132 -0.00132 -3.13746 D11 -0.00504 -0.00003 0.00000 0.00204 0.00204 -0.00301 D12 -0.00266 -0.00003 0.00000 0.00117 0.00116 -0.00149 D13 3.12844 0.00003 0.00000 0.00452 0.00452 3.13296 D14 -0.00256 0.00003 0.00000 0.00045 0.00046 -0.00210 D15 -3.13315 -0.00005 0.00000 -0.00183 -0.00182 -3.13497 D16 3.13830 0.00004 0.00000 0.00067 0.00067 3.13897 D17 0.00771 -0.00004 0.00000 -0.00161 -0.00161 0.00610 D18 3.11925 0.00011 0.00000 0.01753 0.01755 3.13680 D19 -0.00756 -0.00000 0.00000 0.00228 0.00228 -0.00528 D20 -0.03344 0.00019 0.00000 0.01981 0.01983 -0.01361 D21 3.12294 0.00008 0.00000 0.00456 0.00455 3.12750 D22 -1.27250 0.00038 0.00000 0.09187 0.09188 -1.18063 D23 2.90393 0.00015 0.00000 0.09110 0.09109 2.99501 D24 0.85014 0.00021 0.00000 0.09367 0.09366 0.94381 D25 1.85384 0.00051 0.00000 0.10761 0.10762 1.96146 D26 -0.25292 0.00027 0.00000 0.10684 0.10684 -0.14608 D27 -2.30670 0.00033 0.00000 0.10941 0.10941 -2.19728 D28 0.01277 -0.00004 0.00000 -0.00334 -0.00334 0.00943 D29 -3.12387 -0.00001 0.00000 -0.00656 -0.00657 -3.13044 D30 -3.11407 -0.00017 0.00000 -0.01861 -0.01858 -3.13265 D31 0.03248 -0.00014 0.00000 -0.02183 -0.02181 0.01067 D32 -3.08053 -0.00018 0.00000 -0.00403 -0.00404 -3.08456 D33 0.92893 -0.00014 0.00000 -0.00804 -0.00801 0.92091 D34 -1.02039 -0.00037 0.00000 -0.00298 -0.00299 -1.02338 D35 -0.99668 0.00008 0.00000 -0.00285 -0.00285 -0.99953 D36 3.01278 0.00012 0.00000 -0.00685 -0.00683 3.00594 D37 1.06346 -0.00011 0.00000 -0.00180 -0.00181 1.06165 D38 1.05581 0.00027 0.00000 -0.00100 -0.00101 1.05479 D39 -1.21792 0.00031 0.00000 -0.00501 -0.00499 -1.22292 D40 3.11595 0.00008 0.00000 0.00004 0.00003 3.11598 D41 0.99142 -0.00045 0.00000 -0.05040 -0.05039 0.94104 D42 -3.13113 0.00002 0.00000 -0.04636 -0.04635 3.10570 D43 0.53728 0.00037 0.00000 -0.01990 -0.01990 0.51737 D44 -2.68409 0.00026 0.00000 -0.02289 -0.02290 -2.70699 D45 2.80595 0.00015 0.00000 -0.01337 -0.01336 2.79259 D46 -0.41543 0.00003 0.00000 -0.01637 -0.01635 -0.43178 D47 -1.52531 -0.00057 0.00000 -0.02725 -0.02726 -1.55257 D48 1.53651 -0.00069 0.00000 -0.03024 -0.03026 1.50625 D49 0.19873 0.00063 0.00000 0.19104 0.19099 0.38973 D50 2.40430 0.00045 0.00000 0.19581 0.19570 2.60000 D51 -1.83290 -0.00008 0.00000 0.18326 0.18341 -1.64949 D52 3.06042 -0.00011 0.00000 -0.00419 -0.00419 3.05623 D53 -0.08510 -0.00009 0.00000 -0.00407 -0.00407 -0.08917 D54 -0.00382 -0.00001 0.00000 -0.00125 -0.00125 -0.00507 D55 3.13385 0.00002 0.00000 -0.00114 -0.00114 3.13271 D56 -3.06658 0.00016 0.00000 0.00637 0.00637 -3.06021 D57 0.08026 0.00008 0.00000 0.00391 0.00391 0.08417 D58 0.00044 0.00004 0.00000 0.00364 0.00364 0.00408 D59 -3.13591 -0.00003 0.00000 0.00118 0.00118 -3.13473 D60 0.00490 -0.00004 0.00000 -0.00199 -0.00199 0.00292 D61 3.13873 0.00002 0.00000 -0.00001 -0.00001 3.13871 D62 -3.13282 -0.00007 0.00000 -0.00210 -0.00210 -3.13492 D63 0.00100 -0.00001 0.00000 -0.00013 -0.00013 0.00088 D64 -0.00255 0.00007 0.00000 0.00302 0.00303 0.00047 D65 3.13263 0.00008 0.00000 0.00336 0.00336 3.13598 D66 -3.13647 0.00000 0.00000 0.00108 0.00108 -3.13539 D67 -0.00129 0.00002 0.00000 0.00141 0.00141 0.00012 D68 -0.00073 -0.00003 0.00000 -0.00073 -0.00073 -0.00145 D69 3.13483 -0.00000 0.00000 -0.00075 -0.00075 3.13409 D70 -3.13590 -0.00005 0.00000 -0.00106 -0.00106 -3.13696 D71 -0.00034 -0.00002 0.00000 -0.00108 -0.00108 -0.00142 D72 -3.11775 -0.00015 0.00000 -0.02054 -0.02054 -3.13829 D73 0.02459 -0.00010 0.00000 -0.02017 -0.02017 0.00442 D74 0.01745 -0.00013 0.00000 -0.02021 -0.02021 -0.00276 D75 -3.12340 -0.00009 0.00000 -0.01984 -0.01984 3.13995 D76 0.00176 -0.00002 0.00000 -0.00269 -0.00269 -0.00093 D77 3.13810 0.00005 0.00000 -0.00023 -0.00023 3.13787 D78 -3.13373 -0.00005 0.00000 -0.00266 -0.00266 -3.13639 D79 0.00261 0.00002 0.00000 -0.00020 -0.00020 0.00241 D80 -2.16425 0.00015 0.00000 0.04037 0.04033 -2.12392 D81 -0.00782 0.00005 0.00000 0.00165 0.00166 -0.00616 D82 -3.13872 -0.00001 0.00000 -0.00176 -0.00176 -3.14048 D83 3.12885 0.00002 0.00000 0.00486 0.00487 3.13372 D84 -0.00205 -0.00004 0.00000 0.00144 0.00145 -0.00060 Item Value Threshold Converged? Maximum Force 0.002016 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.524076 0.001800 NO RMS Displacement 0.073030 0.001200 NO Predicted change in Energy=-3.485381D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.980994 -0.996094 -0.697155 2 8 0 -6.259434 -0.367540 0.365559 3 6 0 -4.929502 -0.103159 0.174355 4 6 0 -4.219863 -0.407840 -0.997420 5 6 0 -2.858933 -0.090510 -1.082749 6 6 0 -2.179750 0.529138 -0.025991 7 6 0 -0.700573 0.864711 -0.124433 8 6 0 0.176751 -0.373382 -0.163211 9 6 0 1.625792 -0.197591 -0.184225 10 6 0 2.289063 0.911084 0.414399 11 6 0 3.669854 0.997819 0.463355 12 6 0 4.452981 -0.030874 -0.093902 13 6 0 3.836158 -1.143397 -0.699219 14 6 0 2.455526 -1.214431 -0.738304 15 1 0 1.983650 -2.076377 -1.211324 16 1 0 4.448939 -1.929592 -1.133150 17 7 0 5.880125 0.057821 -0.051734 18 8 0 6.558327 -0.859363 -0.552593 19 8 0 6.409694 1.049181 0.485711 20 1 0 4.157640 1.853984 0.922544 21 1 0 1.704369 1.721165 0.846004 22 1 0 -0.152738 -1.064352 -0.951414 23 1 0 -0.441954 1.473868 0.756088 24 6 0 -2.910800 0.833253 1.133442 25 6 0 -4.265869 0.521596 1.241664 26 1 0 -4.825486 0.762480 2.145351 27 1 0 -2.412818 1.325588 1.970248 28 1 0 -2.324213 -0.328333 -2.002397 29 1 0 -4.707919 -0.886469 -1.842905 30 1 0 -8.006646 -1.108105 -0.333993 31 1 0 -6.977203 -0.371393 -1.602223 32 1 0 -6.562611 -1.986275 -0.929076 33 8 0 -0.433705 1.662071 -1.315796 34 1 0 -1.020541 2.430722 -1.297332 35 1 0 -0.073655 -1.031930 0.929722 36 8 0 -0.324696 -1.742104 2.061761 37 1 0 -1.200447 -1.444229 2.342170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430066 0.000000 3 C 2.401141 1.369370 0.000000 4 C 2.839022 2.453403 1.403379 0.000000 5 C 4.237942 3.706447 2.422339 1.400039 0.000000 6 C 5.082198 4.195374 2.828617 2.446152 1.400710 7 C 6.575279 5.714846 4.348550 3.842771 2.547417 8 C 7.204594 6.457872 5.124529 4.475188 3.184485 9 C 8.658953 7.906196 6.565773 5.905690 4.575103 10 C 9.529262 8.643729 7.293421 6.789617 5.454036 11 C 10.897845 10.023199 8.674365 8.146003 6.797055 12 C 11.490489 10.727548 9.386596 8.727924 7.378717 13 C 10.818155 10.181193 8.870289 8.095026 6.788219 14 C 9.439135 8.825319 7.523730 6.728933 5.442914 15 H 9.044126 8.564760 7.321568 6.427545 5.235533 16 H 11.476274 10.924989 9.643681 8.802402 7.535898 17 N 12.920359 12.154174 10.813189 10.154846 8.800916 18 O 13.540783 12.860011 11.535620 10.796811 9.463455 19 O 13.597530 12.748660 11.401850 10.830977 9.469234 20 H 11.611009 10.665872 9.325575 8.887331 7.552122 21 H 9.230404 8.247161 6.912852 6.559527 5.275033 22 H 6.833329 6.285833 5.000872 4.120027 2.879081 23 H 7.139445 6.114440 4.792027 4.570362 3.416195 24 C 4.823284 3.639353 2.423195 2.791868 2.401568 25 C 3.665284 2.352111 1.403523 2.424760 2.785146 26 H 3.977265 2.549668 2.155220 3.407849 3.874990 27 H 5.776979 4.498685 3.405914 3.882941 3.394870 28 H 4.882127 4.592898 3.402423 2.147042 1.090063 29 H 2.547867 2.748417 2.175318 1.087258 2.151776 30 H 1.093798 2.022513 3.276758 3.907714 5.300479 31 H 1.099733 2.094606 2.724198 2.823126 4.160396 32 H 1.099677 2.094826 2.725936 2.825703 4.163505 33 O 7.093345 6.394168 5.054580 4.326763 3.001263 34 H 6.901469 6.167777 4.885324 4.287545 3.127673 35 H 7.096432 6.246883 5.001245 4.614586 3.562876 36 O 7.243925 6.323578 5.239531 5.129442 4.363263 37 H 6.546224 5.537111 4.517050 4.619939 4.038960 6 7 8 9 10 6 C 0.000000 7 C 1.519955 0.000000 8 C 2.527146 1.517918 0.000000 9 C 3.877541 2.558131 1.459816 0.000000 10 C 4.506674 3.038159 2.538769 1.423882 0.000000 11 C 5.888717 4.411785 3.804543 2.454904 1.384379 12 C 6.656677 5.230882 4.290484 2.833540 2.414166 13 C 6.280267 4.994478 3.777762 2.458757 2.802596 14 C 5.003319 3.828920 2.496179 1.424579 2.423685 15 H 5.052486 4.127515 2.695109 2.170906 3.414847 16 H 7.156163 5.945007 4.649103 3.445351 3.889655 17 N 8.073684 6.630380 5.720737 4.264051 3.720358 18 O 8.863365 7.473111 6.411888 4.990345 4.721883 19 O 8.620373 7.138781 6.426069 4.988885 4.123561 20 H 6.543504 5.067253 4.689083 3.441533 2.153799 21 H 4.155440 2.731118 2.781952 2.179260 1.088292 22 H 2.739415 2.169171 1.098757 2.122033 3.424936 23 H 2.126993 1.101487 2.154121 2.820202 2.809257 24 C 1.403997 2.543294 3.559530 4.835241 5.249920 25 C 2.441085 3.833443 4.744632 6.104265 6.618398 26 H 3.430611 4.709276 5.625124 6.925868 7.323598 27 H 2.161857 2.744427 3.760853 4.824127 4.969925 28 H 2.159237 2.754326 3.104747 4.350331 5.353445 29 H 3.420052 4.698787 5.190822 6.583439 7.568644 30 H 6.060375 7.570642 8.218088 9.676535 10.518499 31 H 5.129427 6.565661 7.297247 8.720806 9.569493 32 H 5.133453 6.568033 6.971870 8.414520 9.410194 33 O 2.448633 1.458200 2.417474 2.996720 3.312254 34 H 2.564390 1.982540 3.253113 3.892316 4.024028 35 H 2.790333 2.258654 1.300343 2.196615 3.102144 36 O 3.599788 3.422896 2.659953 3.351773 4.072462 37 H 3.234409 3.415437 3.052920 3.990539 4.630386 11 12 13 14 15 11 C 0.000000 12 C 1.407847 0.000000 13 C 2.442139 1.408753 0.000000 14 C 2.795108 2.409541 1.383011 0.000000 15 H 3.885681 3.395631 2.136467 1.090581 0.000000 16 H 3.424257 2.164528 1.087152 2.154310 2.470892 17 N 2.456463 1.430519 2.457633 3.717240 4.591510 18 O 3.581139 2.308522 2.740872 4.122322 4.779406 19 O 2.740412 2.308938 3.582533 4.717795 5.677932 20 H 1.087110 2.161730 3.423121 3.882109 4.972662 21 H 2.129033 3.392334 3.890752 3.419355 4.328039 22 H 4.567968 4.797505 3.997643 2.621256 2.378214 23 H 4.149612 5.191061 5.222091 4.225582 4.728478 24 C 6.616730 7.515209 7.265483 6.041018 6.157882 25 C 7.988006 8.837833 8.496003 7.218809 7.198826 26 H 8.663446 9.577767 9.313862 8.076929 8.104980 27 H 6.275114 7.296567 7.229913 6.122803 6.405052 28 H 6.615698 7.047070 6.349234 5.022848 4.715839 29 H 8.891370 9.365530 8.624111 7.255525 6.825824 30 H 11.891649 12.508412 11.848487 10.470521 10.075379 31 H 10.931660 11.534301 10.878428 9.509650 9.129987 32 H 10.749280 11.218929 10.435405 9.053118 8.551395 33 O 4.521705 5.314019 5.146120 4.117696 4.453147 34 H 5.210858 6.121042 6.059670 5.067810 5.417242 35 H 4.283835 4.747668 4.237041 3.035189 3.147610 36 O 5.100835 5.513746 5.029332 3.981010 4.019115 37 H 5.763105 6.316111 5.891345 4.786258 4.813045 16 17 18 19 20 16 H 0.000000 17 N 2.677230 0.000000 18 O 2.435561 1.245811 0.000000 19 O 3.916422 1.245828 2.177776 0.000000 20 H 4.315805 2.672522 3.911723 2.431106 0.000000 21 H 4.977725 4.583621 5.672399 4.766703 2.458056 22 H 4.685840 6.201946 6.726030 7.042575 5.532428 23 H 6.250887 6.528893 7.494034 6.870119 4.618275 24 C 8.181474 8.904285 9.765861 9.345469 7.144874 25 C 9.359270 10.238610 11.058464 10.715290 8.534202 26 H 10.198567 10.951431 11.811032 11.360716 9.131440 27 H 8.204327 8.629515 9.571843 8.950807 6.674414 28 H 7.013930 8.441881 9.015733 9.185279 7.438562 29 H 9.243371 10.779919 11.339927 11.522609 9.682765 30 H 12.508201 13.938488 14.568737 14.599885 12.582635 31 H 11.541435 12.957589 13.584933 13.623014 11.632346 32 H 11.013587 12.640005 13.174623 13.397623 11.536892 33 O 6.064126 6.635957 7.471856 7.103040 5.111502 34 H 6.996750 7.402795 8.295695 7.765069 5.663395 35 H 5.051247 6.131746 6.797810 6.823634 5.121758 36 O 5.747191 6.797529 7.415530 7.458366 5.858414 37 H 6.650488 7.623741 8.301825 8.220570 6.450011 21 22 23 24 25 21 H 0.000000 22 H 3.799824 0.000000 23 H 2.162393 3.072746 0.000000 24 C 4.708588 3.943911 2.578369 0.000000 25 C 6.102397 4.923684 3.970507 1.394651 0.000000 26 H 6.726544 5.895917 4.653115 2.166792 1.089884 27 H 4.286214 4.399532 2.319585 1.091158 2.147332 28 H 5.342593 2.522219 3.794742 3.395122 3.875092 29 H 7.426131 4.645005 5.524891 3.878881 3.419447 30 H 10.183367 7.878260 8.067182 5.647112 4.374018 31 H 9.259714 6.890360 7.188609 5.046847 4.029448 32 H 9.232496 6.475872 7.230132 5.053656 4.034421 33 O 3.041091 2.764977 2.080431 3.580741 4.746236 34 H 3.538714 3.617773 2.338134 3.468955 4.541300 35 H 3.278400 1.883077 2.538664 3.401441 4.481675 36 O 4.193973 3.093242 3.472896 3.765923 4.618413 37 H 4.549306 3.477025 3.406795 3.094068 3.804260 26 27 28 29 30 26 H 0.000000 27 H 2.483691 0.000000 28 H 4.964882 4.304093 0.000000 29 H 4.317295 4.969992 2.453367 0.000000 30 H 4.445898 6.520989 5.973412 3.634217 0.000000 31 H 4.467646 6.039529 4.670365 2.339419 1.791899 32 H 4.474969 6.049405 4.675982 2.341909 1.791798 33 O 5.663616 3.850739 2.829690 5.004178 8.123253 34 H 5.395619 3.719790 3.131942 4.989806 7.890309 35 H 5.222792 3.480268 3.762630 5.402316 8.033375 36 O 5.151411 3.712056 4.744913 5.932215 8.071799 37 H 4.248436 3.046318 4.624212 5.488926 7.321145 31 32 33 34 35 31 H 0.000000 32 H 1.798014 0.000000 33 O 6.858161 7.143071 0.000000 34 H 6.589888 7.096479 0.967234 0.000000 35 H 7.382820 6.817071 3.525568 4.224491 0.000000 36 O 7.717478 6.922161 4.796685 5.401869 1.359736 37 H 7.076731 6.304575 4.859806 5.319172 1.853284 36 37 36 O 0.000000 37 H 0.966591 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991544 -0.976093 -0.483683 2 8 0 -6.260827 -0.116164 0.394761 3 6 0 -4.924906 0.066046 0.155406 4 6 0 -4.217508 -0.535533 -0.896813 5 6 0 -2.849872 -0.276216 -1.046599 6 6 0 -2.161688 0.574431 -0.172075 7 6 0 -0.675398 0.845824 -0.338064 8 6 0 0.175721 -0.379573 -0.058646 9 6 0 1.628219 -0.242929 -0.110030 10 6 0 2.312526 0.966985 0.198632 11 6 0 3.694650 1.036229 0.236632 12 6 0 4.457943 -0.114155 -0.039110 13 6 0 3.820017 -1.330372 -0.352880 14 6 0 2.438348 -1.381953 -0.385241 15 1 0 1.950135 -2.325366 -0.632198 16 1 0 4.417666 -2.211858 -0.571277 17 7 0 5.886475 -0.045614 -0.007761 18 8 0 6.547014 -1.071907 -0.257671 19 8 0 6.434861 1.038054 0.269772 20 1 0 4.198698 1.970278 0.471781 21 1 0 1.743471 1.870465 0.409061 22 1 0 -0.165355 -1.238994 -0.652221 23 1 0 -0.407247 1.650492 0.364702 24 6 0 -2.890458 1.172797 0.868145 25 6 0 -4.252200 0.924578 1.038733 26 1 0 -4.809961 1.394485 1.848631 27 1 0 -2.385304 1.848776 1.559879 28 1 0 -2.316878 -0.746663 -1.872937 29 1 0 -4.712417 -1.200606 -1.600285 30 1 0 -8.020676 -0.973771 -0.113174 31 1 0 -6.971195 -0.597534 -1.516006 32 1 0 -6.593307 -2.000788 -0.457264 33 8 0 -0.387322 1.314866 -1.688382 34 1 0 -0.957858 2.075057 -1.867661 35 1 0 -0.092600 -0.739147 1.161846 36 8 0 -0.362791 -1.138916 2.433091 37 1 0 -1.233092 -0.763390 2.622445 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0577043 0.0960812 0.0955293 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.3425950153 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.49D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.992654 -0.120983 -0.000130 -0.000562 Ang= -13.90 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1967 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 866. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1850 1158. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24865000 A.U. after 16 cycles NFock= 16 Conv=0.60D-08 -V/T= 2.0062 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 -0.000005360 -0.000005657 -0.000007542 2 8 0.000023422 0.000006100 0.000001931 3 6 -0.000020470 0.000002968 0.000000451 4 6 0.000012542 0.000008125 -0.000002116 5 6 -0.000009556 -0.000037900 -0.000003387 6 6 0.000030975 -0.000020677 -0.000041234 7 6 0.000036260 0.000137342 0.000063508 8 6 -0.000000620 -0.000132750 0.000014205 9 6 0.000030641 -0.000029980 -0.000058781 10 6 0.000001292 -0.000007643 -0.000015969 11 6 0.000007928 -0.000000922 -0.000000336 12 6 -0.000019253 -0.000003311 0.000005392 13 6 0.000006755 0.000007793 -0.000007508 14 6 -0.000008827 -0.000002657 0.000023634 15 1 0.000001530 0.000000801 0.000002393 16 1 0.000002405 -0.000001632 -0.000000044 17 7 0.000019552 0.000002790 -0.000001143 18 8 -0.000011405 0.000000484 0.000016038 19 8 -0.000001008 0.000002352 -0.000013142 20 1 -0.000000985 0.000000688 -0.000001350 21 1 0.000004112 0.000007603 -0.000001933 22 1 -0.000065086 0.000026353 -0.000000340 23 1 0.000009981 -0.000050930 0.000011255 24 6 0.000003896 0.000027789 0.000014291 25 6 -0.000009333 -0.000010444 0.000008284 26 1 0.000002527 0.000000294 -0.000001850 27 1 0.000006484 0.000000488 0.000015901 28 1 0.000000805 -0.000010769 0.000009790 29 1 0.000001828 -0.000003079 0.000001440 30 1 0.000001650 -0.000001793 0.000001956 31 1 -0.000000583 -0.000002712 0.000003387 32 1 -0.000000422 -0.000000653 0.000004404 33 8 0.000018100 0.000034914 -0.000005512 34 1 -0.000043045 -0.000036246 0.000008269 35 1 0.000007226 0.000065048 -0.000034001 36 8 0.000085533 0.000211809 0.000097268 37 1 -0.000119488 -0.000183985 -0.000107608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211809 RMS 0.000042145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158360 RMS 0.000028469 Search for a saddle point. Step number 45 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06058 0.00018 0.00229 0.00321 0.00434 Eigenvalues --- 0.00451 0.00479 0.00777 0.01352 0.01446 Eigenvalues --- 0.01589 0.01704 0.01753 0.01798 0.01837 Eigenvalues --- 0.01996 0.02048 0.02088 0.02146 0.02285 Eigenvalues --- 0.02314 0.02391 0.02430 0.02592 0.02725 Eigenvalues --- 0.02790 0.02809 0.02858 0.03222 0.04213 Eigenvalues --- 0.04629 0.05316 0.05482 0.06457 0.06717 Eigenvalues --- 0.07604 0.07964 0.08309 0.08406 0.09631 Eigenvalues --- 0.10785 0.10797 0.11078 0.11345 0.11419 Eigenvalues --- 0.11729 0.11780 0.12405 0.12457 0.12561 Eigenvalues --- 0.13084 0.14978 0.15801 0.16837 0.17318 Eigenvalues --- 0.17780 0.18081 0.18108 0.18413 0.18842 Eigenvalues --- 0.19420 0.19793 0.21017 0.21704 0.21875 Eigenvalues --- 0.22138 0.24140 0.25568 0.27967 0.29323 Eigenvalues --- 0.32098 0.32685 0.32995 0.33155 0.33908 Eigenvalues --- 0.34033 0.34272 0.34550 0.35488 0.35679 Eigenvalues --- 0.35740 0.35852 0.36105 0.36482 0.36521 Eigenvalues --- 0.36714 0.36790 0.37427 0.39431 0.40393 Eigenvalues --- 0.41140 0.41960 0.44199 0.44872 0.45247 Eigenvalues --- 0.45922 0.46422 0.49080 0.49874 0.50502 Eigenvalues --- 0.51795 0.52328 0.52355 0.52579 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82630 -0.52151 0.05829 0.05333 0.05273 D35 D44 D46 D36 R16 1 -0.05088 0.04936 -0.04788 0.04701 -0.04648 RFO step: Lambda0=8.647079101D-09 Lambda=-1.76594983D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03492180 RMS(Int)= 0.02622644 Iteration 2 RMS(Cart)= 0.02532664 RMS(Int)= 0.00269929 Iteration 3 RMS(Cart)= 0.00277742 RMS(Int)= 0.00002582 Iteration 4 RMS(Cart)= 0.00001882 RMS(Int)= 0.00002046 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00001 0.00000 0.00013 0.00013 2.70256 R2 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06697 R3 2.07819 -0.00000 0.00000 0.00003 0.00003 2.07823 R4 2.07809 -0.00000 0.00000 -0.00001 -0.00001 2.07807 R5 2.58773 -0.00002 0.00000 -0.00006 -0.00006 2.58768 R6 2.65200 0.00001 0.00000 0.00000 0.00000 2.65200 R7 2.65227 0.00000 0.00000 0.00015 0.00015 2.65243 R8 2.64569 -0.00001 0.00000 -0.00024 -0.00024 2.64545 R9 2.05462 -0.00000 0.00000 -0.00010 -0.00010 2.05452 R10 2.64696 0.00001 0.00000 0.00016 0.00016 2.64712 R11 2.05992 -0.00001 0.00000 0.00016 0.00016 2.06008 R12 2.87230 -0.00003 0.00000 -0.00017 -0.00017 2.87213 R13 2.65317 0.00003 0.00000 -0.00008 -0.00008 2.65309 R14 2.86845 0.00001 0.00000 -0.00035 -0.00035 2.86810 R15 2.08151 -0.00001 0.00000 -0.00062 -0.00061 2.08089 R16 2.75560 -0.00000 0.00000 -0.00002 -0.00002 2.75558 R17 2.75865 0.00003 0.00000 -0.00084 -0.00084 2.75781 R18 2.07635 0.00000 0.00000 -0.00020 -0.00020 2.07615 R19 2.45729 -0.00008 0.00000 -0.00487 -0.00487 2.45242 R20 2.69075 0.00000 0.00000 0.00000 0.00000 2.69075 R21 2.69206 -0.00001 0.00000 0.00017 0.00017 2.69224 R22 2.61610 0.00000 0.00000 0.00014 0.00014 2.61623 R23 2.05657 0.00000 0.00000 -0.00006 -0.00006 2.05651 R24 2.66045 -0.00001 0.00000 -0.00006 -0.00006 2.66039 R25 2.05434 -0.00000 0.00000 0.00000 0.00000 2.05434 R26 2.66216 -0.00001 0.00000 0.00012 0.00012 2.66228 R27 2.70329 0.00001 0.00000 -0.00001 -0.00001 2.70327 R28 2.61351 0.00000 0.00000 -0.00016 -0.00016 2.61335 R29 2.05442 0.00000 0.00000 0.00001 0.00001 2.05442 R30 2.06090 -0.00000 0.00000 -0.00003 -0.00003 2.06087 R31 2.35424 -0.00001 0.00000 0.00007 0.00007 2.35431 R32 2.35427 -0.00000 0.00000 0.00005 0.00005 2.35432 R33 3.93145 -0.00001 0.00000 0.00084 0.00084 3.93229 R34 2.63551 0.00001 0.00000 0.00030 0.00030 2.63580 R35 2.06199 0.00002 0.00000 -0.00028 -0.00028 2.06171 R36 2.05958 -0.00000 0.00000 0.00003 0.00003 2.05962 R37 1.82781 -0.00000 0.00000 0.00008 0.00008 1.82788 R38 2.56953 -0.00002 0.00000 0.00335 0.00335 2.57288 R39 1.82659 0.00002 0.00000 0.00003 0.00003 1.82663 A1 1.84565 -0.00000 0.00000 -0.00009 -0.00009 1.84556 A2 1.93925 0.00000 0.00000 -0.00014 -0.00014 1.93911 A3 1.93962 -0.00000 0.00000 0.00028 0.00028 1.93991 A4 1.91203 0.00000 0.00000 0.00002 0.00002 1.91205 A5 1.91194 -0.00000 0.00000 -0.00006 -0.00006 1.91188 A6 1.91411 0.00000 0.00000 -0.00001 -0.00001 1.91410 A7 2.06137 0.00001 0.00000 0.00023 0.00023 2.06160 A8 2.17216 -0.00000 0.00000 -0.00017 -0.00017 2.17199 A9 2.02525 -0.00000 0.00000 0.00002 0.00002 2.02527 A10 2.08575 0.00001 0.00000 0.00016 0.00016 2.08591 A11 2.08658 0.00000 0.00000 -0.00018 -0.00018 2.08641 A12 2.11517 -0.00000 0.00000 0.00003 0.00003 2.11520 A13 2.08143 -0.00000 0.00000 0.00014 0.00014 2.08158 A14 2.12425 -0.00001 0.00000 -0.00007 -0.00007 2.12418 A15 2.07009 0.00000 0.00000 0.00067 0.00067 2.07076 A16 2.08881 0.00000 0.00000 -0.00062 -0.00062 2.08819 A17 2.11845 0.00002 0.00000 -0.00259 -0.00259 2.11585 A18 2.05598 0.00001 0.00000 0.00055 0.00055 2.05653 A19 2.10876 -0.00003 0.00000 0.00204 0.00204 2.11079 A20 1.96497 -0.00010 0.00000 -0.00519 -0.00519 1.95978 A21 1.87425 0.00003 0.00000 0.00135 0.00134 1.87558 A22 1.93023 -0.00000 0.00000 0.00154 0.00154 1.93177 A23 1.91325 -0.00000 0.00000 -0.00159 -0.00159 1.91166 A24 1.89585 0.00008 0.00000 0.00310 0.00310 1.89895 A25 2.06674 0.00004 0.00000 0.00425 0.00419 2.07093 A26 1.93686 0.00002 0.00000 0.00109 0.00116 1.93802 A27 1.85491 -0.00011 0.00000 -0.01722 -0.01720 1.83771 A28 1.94235 -0.00003 0.00000 0.00178 0.00172 1.94406 A29 1.83820 0.00007 0.00000 0.00156 0.00154 1.83975 A30 1.79949 0.00001 0.00000 0.00792 0.00791 1.80740 A31 2.15327 0.00002 0.00000 0.00045 0.00044 2.15371 A32 2.09184 -0.00001 0.00000 -0.00067 -0.00067 2.09117 A33 2.03530 -0.00001 0.00000 0.00030 0.00030 2.03560 A34 2.12735 0.00000 0.00000 -0.00031 -0.00031 2.12704 A35 2.08984 0.00000 0.00000 0.00002 0.00002 2.08986 A36 2.06599 -0.00001 0.00000 0.00029 0.00029 2.06628 A37 2.08868 -0.00000 0.00000 0.00005 0.00005 2.08873 A38 2.10809 0.00000 0.00000 0.00013 0.00013 2.10823 A39 2.08640 0.00000 0.00000 -0.00019 -0.00019 2.08621 A40 2.09851 0.00000 0.00000 0.00016 0.00016 2.09867 A41 2.09206 0.00000 0.00000 -0.00010 -0.00010 2.09195 A42 2.09260 -0.00000 0.00000 -0.00006 -0.00006 2.09255 A43 2.08266 -0.00000 0.00000 -0.00009 -0.00009 2.08257 A44 2.08956 -0.00000 0.00000 0.00004 0.00004 2.08960 A45 2.11095 0.00000 0.00000 0.00006 0.00006 2.11100 A46 2.13387 0.00000 0.00000 -0.00011 -0.00011 2.13376 A47 2.07239 -0.00000 0.00000 -0.00005 -0.00005 2.07234 A48 2.07692 -0.00000 0.00000 0.00016 0.00016 2.07708 A49 2.07785 -0.00001 0.00000 -0.00001 -0.00001 2.07784 A50 2.07845 0.00001 0.00000 -0.00007 -0.00007 2.07838 A51 2.12689 0.00000 0.00000 0.00008 0.00008 2.12697 A52 2.11951 -0.00001 0.00000 -0.00066 -0.00066 2.11885 A53 2.08680 0.00001 0.00000 0.00001 0.00001 2.08682 A54 2.07687 0.00000 0.00000 0.00065 0.00065 2.07752 A55 2.09425 -0.00000 0.00000 0.00020 0.00020 2.09446 A56 2.07845 0.00000 0.00000 -0.00017 -0.00017 2.07828 A57 2.11045 -0.00000 0.00000 -0.00004 -0.00004 2.11042 A58 1.88379 -0.00003 0.00000 -0.00117 -0.00117 1.88263 A59 1.62129 -0.00002 0.00000 0.00325 0.00326 1.62455 A60 1.82125 0.00004 0.00000 -0.01179 -0.01179 1.80945 A61 3.14758 -0.00009 0.00000 -0.00641 -0.00637 3.14121 A62 3.12311 -0.00002 0.00000 0.02715 0.02715 3.15026 D1 -3.13974 -0.00000 0.00000 0.00161 0.00161 -3.13813 D2 -1.06648 -0.00000 0.00000 0.00150 0.00150 -1.06497 D3 1.07009 0.00000 0.00000 0.00159 0.00159 1.07167 D4 -0.00066 0.00000 0.00000 -0.00285 -0.00285 -0.00352 D5 3.13499 0.00001 0.00000 -0.00311 -0.00311 3.13188 D6 3.14099 0.00000 0.00000 -0.00039 -0.00039 3.14060 D7 -0.00006 -0.00000 0.00000 -0.00057 -0.00057 -0.00063 D8 0.00553 -0.00000 0.00000 -0.00012 -0.00012 0.00541 D9 -3.13553 -0.00001 0.00000 -0.00030 -0.00030 -3.13582 D10 -3.13746 0.00000 0.00000 0.00099 0.00099 -3.13647 D11 -0.00301 -0.00000 0.00000 0.00019 0.00019 -0.00282 D12 -0.00149 0.00000 0.00000 0.00074 0.00074 -0.00075 D13 3.13296 0.00000 0.00000 -0.00006 -0.00006 3.13290 D14 -0.00210 -0.00000 0.00000 -0.00078 -0.00078 -0.00288 D15 -3.13497 -0.00001 0.00000 0.00096 0.00096 -3.13400 D16 3.13897 -0.00000 0.00000 -0.00061 -0.00061 3.13836 D17 0.00610 -0.00000 0.00000 0.00113 0.00113 0.00723 D18 3.13680 -0.00000 0.00000 -0.00385 -0.00384 3.13296 D19 -0.00528 0.00001 0.00000 0.00103 0.00103 -0.00425 D20 -0.01361 0.00000 0.00000 -0.00560 -0.00559 -0.01920 D21 3.12750 0.00001 0.00000 -0.00073 -0.00073 3.12677 D22 -1.18063 -0.00001 0.00000 -0.01393 -0.01393 -1.19456 D23 2.99501 0.00004 0.00000 -0.00968 -0.00968 2.98533 D24 0.94381 0.00003 0.00000 -0.01245 -0.01246 0.93135 D25 1.96146 -0.00001 0.00000 -0.01895 -0.01895 1.94251 D26 -0.14608 0.00003 0.00000 -0.01470 -0.01470 -0.16078 D27 -2.19728 0.00002 0.00000 -0.01747 -0.01747 -2.21476 D28 0.00943 -0.00000 0.00000 -0.00040 -0.00040 0.00903 D29 -3.13044 -0.00001 0.00000 -0.00248 -0.00248 -3.13292 D30 -3.13265 0.00000 0.00000 0.00445 0.00445 -3.12819 D31 0.01067 -0.00000 0.00000 0.00237 0.00237 0.01304 D32 -3.08456 0.00001 0.00000 -0.00732 -0.00733 -3.09189 D33 0.92091 -0.00000 0.00000 -0.01522 -0.01521 0.90571 D34 -1.02338 0.00004 0.00000 -0.01591 -0.01594 -1.03932 D35 -0.99953 -0.00002 0.00000 -0.01005 -0.01005 -1.00958 D36 3.00594 -0.00004 0.00000 -0.01795 -0.01793 2.98802 D37 1.06165 0.00000 0.00000 -0.01864 -0.01866 1.04299 D38 1.05479 0.00002 0.00000 -0.00801 -0.00801 1.04678 D39 -1.22292 0.00001 0.00000 -0.01591 -0.01589 -1.23881 D40 3.11598 0.00005 0.00000 -0.01660 -0.01662 3.09935 D41 0.94104 0.00001 0.00000 -0.00640 -0.00640 0.93464 D42 3.10570 -0.00006 0.00000 -0.00979 -0.00979 3.09591 D43 0.51737 -0.00005 0.00000 -0.01837 -0.01839 0.49899 D44 -2.70699 -0.00006 0.00000 -0.01716 -0.01718 -2.72417 D45 2.79259 -0.00001 0.00000 -0.01075 -0.01073 2.78186 D46 -0.43178 -0.00002 0.00000 -0.00954 -0.00952 -0.44130 D47 -1.55257 0.00002 0.00000 0.00005 0.00005 -1.55252 D48 1.50625 0.00001 0.00000 0.00126 0.00126 1.50751 D49 0.38973 0.00012 0.00000 0.40252 0.40236 0.79209 D50 2.60000 0.00016 0.00000 0.39339 0.39338 2.99338 D51 -1.64949 0.00016 0.00000 0.40509 0.40527 -1.24422 D52 3.05623 -0.00001 0.00000 0.00102 0.00102 3.05725 D53 -0.08917 -0.00001 0.00000 0.00019 0.00019 -0.08898 D54 -0.00507 -0.00000 0.00000 -0.00011 -0.00011 -0.00518 D55 3.13271 -0.00000 0.00000 -0.00094 -0.00094 3.13177 D56 -3.06021 0.00001 0.00000 -0.00086 -0.00086 -3.06107 D57 0.08417 0.00001 0.00000 -0.00082 -0.00082 0.08335 D58 0.00408 0.00000 0.00000 0.00028 0.00028 0.00435 D59 -3.13473 -0.00000 0.00000 0.00032 0.00032 -3.13441 D60 0.00292 -0.00000 0.00000 -0.00016 -0.00016 0.00276 D61 3.13871 0.00000 0.00000 -0.00036 -0.00036 3.13835 D62 -3.13492 -0.00000 0.00000 0.00067 0.00067 -3.13425 D63 0.00088 0.00000 0.00000 0.00047 0.00047 0.00134 D64 0.00047 0.00001 0.00000 0.00026 0.00026 0.00073 D65 3.13598 0.00001 0.00000 -0.00004 -0.00004 3.13595 D66 -3.13539 0.00000 0.00000 0.00046 0.00046 -3.13493 D67 0.00012 0.00000 0.00000 0.00016 0.00016 0.00028 D68 -0.00145 -0.00000 0.00000 -0.00010 -0.00010 -0.00155 D69 3.13409 -0.00000 0.00000 -0.00009 -0.00009 3.13399 D70 -3.13696 -0.00000 0.00000 0.00020 0.00020 -3.13676 D71 -0.00142 -0.00000 0.00000 0.00021 0.00021 -0.00122 D72 -3.13829 -0.00002 0.00000 -0.00422 -0.00422 3.14068 D73 0.00442 -0.00001 0.00000 -0.00416 -0.00416 0.00025 D74 -0.00276 -0.00001 0.00000 -0.00451 -0.00451 -0.00727 D75 3.13995 -0.00001 0.00000 -0.00446 -0.00446 3.13549 D76 -0.00093 -0.00000 0.00000 -0.00018 -0.00018 -0.00111 D77 3.13787 0.00000 0.00000 -0.00022 -0.00022 3.13765 D78 -3.13639 -0.00000 0.00000 -0.00018 -0.00018 -3.13657 D79 0.00241 0.00000 0.00000 -0.00023 -0.00023 0.00218 D80 -2.12392 0.00003 0.00000 0.00857 0.00857 -2.11535 D81 -0.00616 -0.00000 0.00000 -0.00048 -0.00048 -0.00664 D82 -3.14048 -0.00000 0.00000 0.00034 0.00034 -3.14015 D83 3.13372 0.00000 0.00000 0.00159 0.00159 3.13531 D84 -0.00060 0.00000 0.00000 0.00241 0.00241 0.00181 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.311996 0.001800 NO RMS Displacement 0.046933 0.001200 NO Predicted change in Energy=-1.312599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.969292 -1.004269 -0.703622 2 8 0 -6.249064 -0.389608 0.368176 3 6 0 -4.921167 -0.113954 0.178975 4 6 0 -4.211494 -0.397305 -0.998119 5 6 0 -2.852993 -0.069617 -1.080902 6 6 0 -2.176645 0.540477 -0.016684 7 6 0 -0.698742 0.881479 -0.114216 8 6 0 0.176881 -0.357729 -0.148247 9 6 0 1.626276 -0.189912 -0.177401 10 6 0 2.297221 0.930049 0.390898 11 6 0 3.678696 1.010650 0.432558 12 6 0 4.454350 -0.035843 -0.101449 13 6 0 3.829654 -1.159988 -0.676619 14 6 0 2.448624 -1.224695 -0.709051 15 1 0 1.970415 -2.095520 -1.158838 16 1 0 4.436815 -1.959979 -1.092881 17 7 0 5.882066 0.046516 -0.066739 18 8 0 6.553739 -0.888605 -0.542695 19 8 0 6.418594 1.050475 0.439580 20 1 0 4.172830 1.875530 0.868015 21 1 0 1.718176 1.753958 0.803441 22 1 0 -0.161007 -1.058267 -0.924203 23 1 0 -0.441215 1.490112 0.766581 24 6 0 -2.907296 0.823151 1.148364 25 6 0 -4.260027 0.500020 1.254165 26 1 0 -4.820025 0.724289 2.161905 27 1 0 -2.410593 1.305423 1.991576 28 1 0 -2.317662 -0.289685 -2.004707 29 1 0 -4.697680 -0.867346 -1.849410 30 1 0 -7.993815 -1.127008 -0.340760 31 1 0 -6.969850 -0.364769 -1.598323 32 1 0 -6.546779 -1.988565 -0.952451 33 8 0 -0.431653 1.678527 -1.305725 34 1 0 -1.025314 2.442056 -1.291227 35 1 0 -0.075363 -0.985606 0.959153 36 8 0 -0.341857 -1.633974 2.126334 37 1 0 -1.306285 -1.609330 2.186374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430135 0.000000 3 C 2.401344 1.369341 0.000000 4 C 2.839116 2.453266 1.403379 0.000000 5 C 4.237904 3.706147 2.422107 1.399914 0.000000 6 C 5.082085 4.194970 2.828244 2.446071 1.400794 7 C 6.574438 5.714406 4.348071 3.841354 2.545558 8 C 7.196821 6.446742 5.114351 4.470088 3.183236 9 C 8.650080 7.896741 6.557575 5.898827 4.571066 10 C 9.529314 8.647602 7.296573 6.786355 5.448875 11 C 10.896350 10.026230 8.676790 8.141516 6.791208 12 C 11.480420 10.719551 9.380035 8.719606 7.372770 13 C 10.800102 10.161970 8.854552 8.083632 6.783076 14 C 9.420496 8.803838 7.505741 6.717537 5.438715 15 H 9.017561 8.532394 7.294535 6.412937 5.232172 16 H 11.452693 10.899026 9.622747 8.788867 7.530931 17 N 12.909964 12.146756 10.807219 10.146153 8.794503 18 O 13.524482 12.844861 11.523643 10.786057 9.457643 19 O 13.592806 12.749451 11.402368 10.824132 9.461966 20 H 11.615083 10.676918 9.334538 8.885107 7.546129 21 H 9.238568 8.262036 6.925310 6.560071 5.269892 22 H 6.812071 6.259536 4.976731 4.104727 2.872068 23 H 7.141373 6.117449 4.794609 4.570723 3.415058 24 C 4.823808 3.639628 2.423542 2.792460 2.402002 25 C 3.665506 2.352166 1.403604 2.424940 2.785098 26 H 3.977248 2.549584 2.155200 3.407936 3.874958 27 H 5.777586 4.499158 3.406337 3.883401 3.395081 28 H 4.882735 4.593091 3.402585 2.147417 1.090149 29 H 2.547900 2.748220 2.175291 1.087204 2.151708 30 H 1.093793 2.022500 3.276824 3.907754 5.300372 31 H 1.099750 2.094581 2.723747 2.823088 4.159729 32 H 1.099670 2.095079 2.727070 2.826261 4.164483 33 O 7.092295 6.396984 5.056981 4.323298 2.994903 34 H 6.895890 6.169238 4.885933 4.277806 3.113382 35 H 7.091645 6.230494 4.985004 4.613523 3.565963 36 O 7.233815 6.287660 5.203148 5.125002 4.363414 37 H 6.386534 5.405981 4.396950 4.477749 3.929137 6 7 8 9 10 6 C 0.000000 7 C 1.519865 0.000000 8 C 2.522531 1.517732 0.000000 9 C 3.875759 2.560778 1.459370 0.000000 10 C 4.509254 3.038634 2.538680 1.423883 0.000000 11 C 5.891341 4.413345 3.804275 2.454756 1.384451 12 C 6.656532 5.234119 4.289819 2.833286 2.414241 13 C 6.277158 4.999025 3.776976 2.458686 2.802891 14 C 4.998831 3.833499 2.495386 1.424670 2.423991 15 H 5.044908 4.132573 2.694064 2.170943 3.415049 16 H 7.151806 5.950262 4.648288 3.445340 3.889952 17 N 8.073991 6.633736 5.720070 4.263789 3.720373 18 O 8.862198 7.477651 6.411064 4.990140 4.721974 19 O 8.622436 7.140849 6.425540 4.988540 4.123419 20 H 6.548350 5.068050 4.689120 3.441494 2.153946 21 H 4.161102 2.728517 2.782179 2.179249 1.088261 22 H 2.728071 2.169759 1.098649 2.122767 3.424293 23 H 2.127681 1.101162 2.152549 2.826323 2.820256 24 C 1.403956 2.544646 3.547932 4.830862 5.260436 25 C 2.440732 3.834152 4.731663 6.097044 6.627794 26 H 3.430378 4.710670 5.610403 6.918303 7.337166 27 H 2.161708 2.746730 3.746990 4.820457 4.986641 28 H 2.159003 2.750724 3.110276 4.347834 5.340771 29 H 3.420010 4.696892 5.187968 6.576242 7.561631 30 H 6.060116 7.569903 8.209088 9.667006 10.520088 31 H 5.127949 6.563726 7.292361 8.714527 9.566199 32 H 5.135152 6.568054 6.965197 8.404445 9.409529 33 O 2.449854 1.458189 2.420002 2.999875 3.299319 34 H 2.562425 1.981768 3.254300 3.898563 4.019322 35 H 2.774269 2.242037 1.297763 2.195554 3.101903 36 O 3.561911 3.387468 2.659250 3.356495 4.068254 37 H 3.198853 3.444699 3.035908 4.025182 4.759983 11 12 13 14 15 11 C 0.000000 12 C 1.407818 0.000000 13 C 2.442280 1.408818 0.000000 14 C 2.795195 2.409458 1.382925 0.000000 15 H 3.885751 3.395627 2.136475 1.090564 0.000000 16 H 3.424375 2.164612 1.087154 2.154269 2.471003 17 N 2.456358 1.430511 2.457642 3.717132 4.591516 18 O 3.581084 2.308535 2.740844 4.122208 4.779449 19 O 2.740197 2.308907 3.582549 4.717670 5.677898 20 H 1.087110 2.161587 3.423161 3.882192 4.972726 21 H 2.129249 3.392472 3.891015 3.419585 4.328123 22 H 4.567772 4.798312 3.999627 2.623769 2.381996 23 H 4.161145 5.200824 5.229357 4.230701 4.730746 24 C 6.627430 7.516231 7.256024 6.027399 6.134646 25 C 7.997443 8.835451 8.480948 7.199642 7.167832 26 H 8.677609 9.576774 9.296486 8.054451 8.067758 27 H 6.292604 7.301177 7.220678 6.107935 6.378460 28 H 6.602079 7.038962 6.349074 5.026972 4.729074 29 H 8.882451 9.354487 8.612578 7.245535 6.815335 30 H 11.891809 12.498189 11.828284 10.449388 10.044558 31 H 10.927387 11.526542 10.867897 9.499364 9.116851 32 H 10.745878 11.205453 10.413116 9.031058 8.520365 33 O 4.512500 5.316236 5.158650 4.132882 4.476040 34 H 5.210381 6.130439 6.076444 5.084510 5.438890 35 H 4.284309 4.748181 4.237371 3.034893 3.146903 36 O 5.101741 5.524549 5.048040 3.999213 4.043758 37 H 5.898322 6.394913 5.897160 4.757181 4.707821 16 17 18 19 20 16 H 0.000000 17 N 2.677263 0.000000 18 O 2.435551 1.245845 0.000000 19 O 3.916467 1.245854 2.177880 0.000000 20 H 4.315776 2.672180 3.911429 2.430582 0.000000 21 H 4.977988 4.583727 5.672556 4.766678 2.458511 22 H 4.688444 6.202784 6.727715 7.042574 5.531849 23 H 6.257468 6.539287 7.503458 6.881656 4.631225 24 C 8.167310 8.906881 9.762221 9.355548 7.163399 25 C 9.337841 10.237798 11.049638 10.723782 8.553023 26 H 10.172906 10.952670 11.801643 11.374505 9.158108 27 H 8.189244 8.636533 9.570556 8.968179 6.702900 28 H 7.017427 8.432337 9.010990 9.170210 7.420726 29 H 9.230666 10.767734 11.327064 11.510390 9.674385 30 H 12.481190 13.928113 14.550908 14.596846 12.589823 31 H 11.528754 12.949388 13.574837 13.616401 11.630179 32 H 10.984529 12.625460 13.152999 13.389340 11.539296 33 O 6.081612 6.637891 7.481181 7.096930 5.095608 34 H 7.017985 7.412819 8.312379 7.768138 5.657206 35 H 5.051732 6.132593 6.797789 6.825471 5.122650 36 O 5.771077 6.809614 7.431590 7.466934 5.855116 37 H 6.622663 7.713024 8.351481 8.354616 6.625935 21 22 23 24 25 21 H 0.000000 22 H 3.797985 0.000000 23 H 2.175762 3.071075 0.000000 24 C 4.730789 3.921399 2.583050 0.000000 25 C 6.124901 4.896479 3.975090 1.394807 0.000000 26 H 6.756753 5.865834 4.659119 2.166927 1.089901 27 H 4.319673 4.376007 2.326622 1.091012 2.147755 28 H 5.324487 2.531673 3.790616 3.395280 3.875134 29 H 7.421055 4.633990 5.524356 3.879421 3.419563 30 H 10.194701 7.854808 8.069529 5.647414 4.374036 31 H 9.259550 6.877188 7.187240 5.045769 4.028361 32 H 9.241164 6.453242 7.234236 5.056185 4.036267 33 O 3.012646 2.776482 2.080876 3.589294 4.753774 34 H 3.519638 3.624086 2.341355 3.480562 4.551251 35 H 3.278145 1.886701 2.510002 3.365597 4.450340 36 O 4.179936 3.109649 3.408623 3.684476 4.546060 37 H 4.729859 3.360211 3.517200 3.091547 3.747394 26 27 28 29 30 26 H 0.000000 27 H 2.484370 0.000000 28 H 4.964938 4.303869 0.000000 29 H 4.317281 4.970399 2.454036 0.000000 30 H 4.445624 6.521418 5.973989 3.634275 0.000000 31 H 4.466218 6.038521 4.670507 2.340594 1.791921 32 H 4.476658 6.051917 4.677485 2.341118 1.791748 33 O 5.673873 3.863626 2.814155 4.997605 8.123330 34 H 5.410607 3.740017 3.105097 4.974935 7.886800 35 H 5.184802 3.430454 3.781095 5.409975 8.025687 36 O 5.061290 3.596927 4.772465 5.947055 8.055808 37 H 4.218145 3.123016 4.508825 5.323500 7.165340 31 32 33 34 35 31 H 0.000000 32 H 1.798014 0.000000 33 O 6.856288 7.139127 0.000000 34 H 6.581039 7.087436 0.967275 0.000000 35 H 7.379706 6.821978 3.514857 4.208976 0.000000 36 O 7.708063 6.935828 4.770719 5.362915 1.361511 37 H 6.924509 6.120361 4.875422 5.346623 1.846692 36 37 36 O 0.000000 37 H 0.966609 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.980945 -0.979627 -0.524098 2 8 0 -6.253401 -0.152406 0.387863 3 6 0 -4.918965 0.047212 0.154353 4 6 0 -4.209348 -0.509185 -0.920980 5 6 0 -2.843764 -0.235392 -1.062313 6 6 0 -2.160146 0.586523 -0.157136 7 6 0 -0.674828 0.867605 -0.314664 8 6 0 0.174376 -0.363993 -0.058676 9 6 0 1.627149 -0.235518 -0.110691 10 6 0 2.318811 0.970708 0.196012 11 6 0 3.701453 1.031616 0.232036 12 6 0 4.457427 -0.123590 -0.043560 13 6 0 3.811948 -1.336350 -0.355550 14 6 0 2.430042 -1.379699 -0.386179 15 1 0 1.935755 -2.320241 -0.631926 16 1 0 4.404104 -2.221545 -0.573920 17 7 0 5.886372 -0.063448 -0.014245 18 8 0 6.540457 -1.095017 -0.259535 19 8 0 6.441503 1.018404 0.257011 20 1 0 4.211609 1.962810 0.465329 21 1 0 1.755293 1.877802 0.405626 22 1 0 -0.174294 -1.215319 -0.659261 23 1 0 -0.409004 1.654747 0.408041 24 6 0 -2.890688 1.139941 0.906409 25 6 0 -4.250526 0.875688 1.069187 26 1 0 -4.810356 1.310618 1.897022 27 1 0 -2.388239 1.790842 1.623474 28 1 0 -2.308422 -0.669389 -1.906991 29 1 0 -4.700979 -1.150209 -1.648578 30 1 0 -8.009731 -0.996937 -0.153042 31 1 0 -6.963213 -0.559487 -1.540276 32 1 0 -6.578192 -2.002772 -0.539506 33 8 0 -0.384608 1.368714 -1.652938 34 1 0 -0.961945 2.127148 -1.817501 35 1 0 -0.096961 -0.719699 1.159536 36 8 0 -0.383292 -1.081541 2.440471 37 1 0 -1.347277 -1.025084 2.483817 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0580008 0.0961679 0.0956622 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.0863882379 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.31D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.57D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999975 -0.007126 0.000271 0.000214 Ang= -0.82 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 318. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 2277 2071. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2050. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1856 1149. Error on total polarization charges = 0.02718 SCF Done: E(RB3LYP) = -1012.24862582 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0062 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 0.000033438 0.000037289 0.000034040 2 8 -0.000091499 -0.000044373 0.000020506 3 6 0.000053370 0.000001552 -0.000088801 4 6 -0.000153220 -0.000020298 0.000047042 5 6 0.000033523 0.000190586 0.000072290 6 6 -0.000045681 -0.000069088 -0.000338004 7 6 0.000164850 0.000258934 -0.000201289 8 6 -0.000069144 0.000026105 0.000152847 9 6 -0.000037425 0.000139430 -0.000024794 10 6 0.000035708 -0.000055545 0.000071514 11 6 -0.000010549 0.000004976 0.000003350 12 6 0.000044318 0.000003263 -0.000000815 13 6 -0.000018332 0.000002695 -0.000007938 14 6 0.000040549 0.000032143 -0.000018400 15 1 0.000001639 -0.000005626 -0.000002919 16 1 0.000000740 -0.000000248 0.000005723 17 7 -0.000067725 0.000002564 0.000006465 18 8 0.000010320 0.000009611 -0.000000596 19 8 0.000042485 -0.000006125 0.000003517 20 1 -0.000015539 0.000008887 -0.000003230 21 1 -0.000027654 -0.000004605 -0.000009931 22 1 0.000012818 -0.000104711 0.000137893 23 1 0.000045519 0.000194086 0.000106915 24 6 -0.000133818 -0.000063007 -0.000132121 25 6 0.000130899 0.000161299 -0.000037600 26 1 0.000014242 -0.000009619 0.000003809 27 1 -0.000024674 -0.000005200 -0.000006125 28 1 -0.000051134 -0.000063964 0.000069931 29 1 -0.000030971 -0.000011082 -0.000029942 30 1 -0.000005058 -0.000004146 0.000001307 31 1 0.000004304 -0.000011286 0.000000296 32 1 0.000020770 -0.000002145 0.000011257 33 8 -0.000182234 -0.000079690 0.000102273 34 1 0.000063674 -0.000010744 -0.000045248 35 1 0.000000880 -0.000177020 0.000125247 36 8 0.000145998 -0.000494995 -0.000290338 37 1 0.000064613 0.000170099 0.000261869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494995 RMS 0.000102191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001155735 RMS 0.000178513 Search for a saddle point. Step number 46 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06059 0.00080 0.00218 0.00351 0.00434 Eigenvalues --- 0.00452 0.00474 0.00777 0.01352 0.01446 Eigenvalues --- 0.01591 0.01704 0.01753 0.01798 0.01837 Eigenvalues --- 0.01996 0.02047 0.02089 0.02146 0.02286 Eigenvalues --- 0.02318 0.02390 0.02438 0.02609 0.02725 Eigenvalues --- 0.02790 0.02809 0.02858 0.03222 0.04212 Eigenvalues --- 0.04657 0.05297 0.05493 0.06460 0.06739 Eigenvalues --- 0.07599 0.07950 0.08309 0.08406 0.09637 Eigenvalues --- 0.10786 0.10796 0.11078 0.11345 0.11419 Eigenvalues --- 0.11731 0.11779 0.12402 0.12457 0.12560 Eigenvalues --- 0.13061 0.14999 0.15837 0.16839 0.17318 Eigenvalues --- 0.17788 0.18081 0.18110 0.18413 0.18842 Eigenvalues --- 0.19420 0.19794 0.21026 0.21718 0.21879 Eigenvalues --- 0.22140 0.24134 0.25568 0.27966 0.29330 Eigenvalues --- 0.32097 0.32685 0.32994 0.33155 0.33918 Eigenvalues --- 0.34037 0.34272 0.34550 0.35488 0.35680 Eigenvalues --- 0.35740 0.35852 0.36105 0.36483 0.36519 Eigenvalues --- 0.36714 0.36790 0.37427 0.39430 0.40394 Eigenvalues --- 0.41139 0.41960 0.44199 0.44873 0.45251 Eigenvalues --- 0.45922 0.46422 0.49080 0.49874 0.50504 Eigenvalues --- 0.51795 0.52328 0.52354 0.52579 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 -0.82632 0.52154 -0.05830 -0.05333 -0.05271 D35 D44 D46 D36 R16 1 0.05116 -0.04931 0.04784 -0.04699 0.04647 RFO step: Lambda0=4.681537692D-10 Lambda=-1.67371256D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02635831 RMS(Int)= 0.00213455 Iteration 2 RMS(Cart)= 0.00236616 RMS(Int)= 0.00001921 Iteration 3 RMS(Cart)= 0.00002180 RMS(Int)= 0.00001326 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001326 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70256 -0.00007 0.00000 -0.00014 -0.00014 2.70243 R2 2.06697 0.00001 0.00000 0.00001 0.00001 2.06698 R3 2.07823 -0.00001 0.00000 -0.00003 -0.00003 2.07819 R4 2.07807 0.00001 0.00000 0.00002 0.00002 2.07809 R5 2.58768 0.00005 0.00000 0.00007 0.00007 2.58775 R6 2.65200 -0.00007 0.00000 -0.00002 -0.00002 2.65198 R7 2.65243 -0.00003 0.00000 -0.00011 -0.00011 2.65232 R8 2.64545 0.00017 0.00000 0.00026 0.00026 2.64571 R9 2.05452 0.00004 0.00000 0.00010 0.00010 2.05461 R10 2.64712 -0.00001 0.00000 -0.00008 -0.00008 2.64704 R11 2.06008 -0.00007 0.00000 -0.00013 -0.00013 2.05995 R12 2.87213 0.00020 0.00000 0.00019 0.00019 2.87232 R13 2.65309 -0.00008 0.00000 0.00005 0.00005 2.65314 R14 2.86810 0.00044 0.00000 0.00043 0.00043 2.86852 R15 2.08089 0.00015 0.00000 0.00056 0.00056 2.08146 R16 2.75558 -0.00018 0.00000 -0.00004 -0.00004 2.75554 R17 2.75781 0.00001 0.00000 0.00071 0.00071 2.75852 R18 2.07615 -0.00003 0.00000 0.00010 0.00010 2.07625 R19 2.45242 0.00028 0.00000 0.00302 0.00302 2.45544 R20 2.69075 -0.00002 0.00000 0.00000 0.00000 2.69075 R21 2.69224 0.00001 0.00000 -0.00013 -0.00013 2.69211 R22 2.61623 -0.00002 0.00000 -0.00010 -0.00010 2.61614 R23 2.05651 0.00001 0.00000 0.00003 0.00003 2.05655 R24 2.66039 0.00000 0.00000 0.00002 0.00002 2.66041 R25 2.05434 -0.00000 0.00000 -0.00000 -0.00000 2.05434 R26 2.66228 0.00002 0.00000 -0.00009 -0.00009 2.66219 R27 2.70327 -0.00001 0.00000 0.00001 0.00001 2.70328 R28 2.61335 0.00001 0.00000 0.00011 0.00011 2.61346 R29 2.05442 -0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06087 0.00000 0.00000 0.00002 0.00002 2.06089 R31 2.35431 -0.00000 0.00000 -0.00005 -0.00005 2.35425 R32 2.35432 0.00002 0.00000 -0.00004 -0.00004 2.35429 R33 3.93229 0.00008 0.00000 0.00008 0.00008 3.93236 R34 2.63580 -0.00017 0.00000 -0.00033 -0.00033 2.63547 R35 2.06171 -0.00002 0.00000 0.00015 0.00015 2.06187 R36 2.05962 -0.00001 0.00000 -0.00002 -0.00002 2.05959 R37 1.82788 -0.00005 0.00000 -0.00009 -0.00009 1.82779 R38 2.57288 0.00009 0.00000 -0.00210 -0.00210 2.57078 R39 1.82663 -0.00004 0.00000 0.00005 0.00005 1.82668 A1 1.84556 0.00001 0.00000 0.00010 0.00010 1.84566 A2 1.93911 0.00002 0.00000 0.00016 0.00016 1.93927 A3 1.93991 -0.00004 0.00000 -0.00029 -0.00029 1.93962 A4 1.91205 0.00001 0.00000 -0.00001 -0.00001 1.91204 A5 1.91188 0.00001 0.00000 0.00006 0.00006 1.91194 A6 1.91410 0.00000 0.00000 -0.00001 -0.00001 1.91408 A7 2.06160 -0.00008 0.00000 -0.00025 -0.00025 2.06135 A8 2.17199 0.00005 0.00000 0.00014 0.00014 2.17214 A9 2.02527 -0.00000 0.00000 -0.00000 -0.00000 2.02527 A10 2.08591 -0.00004 0.00000 -0.00014 -0.00014 2.08577 A11 2.08641 -0.00003 0.00000 0.00010 0.00010 2.08651 A12 2.11520 0.00000 0.00000 0.00001 0.00001 2.11521 A13 2.08158 0.00003 0.00000 -0.00010 -0.00010 2.08147 A14 2.12418 0.00004 0.00000 0.00012 0.00012 2.12431 A15 2.07076 -0.00006 0.00000 -0.00070 -0.00071 2.07005 A16 2.08819 0.00002 0.00000 0.00060 0.00060 2.08879 A17 2.11585 0.00037 0.00000 0.00233 0.00232 2.11818 A18 2.05653 -0.00014 0.00000 -0.00056 -0.00056 2.05597 A19 2.11079 -0.00023 0.00000 -0.00175 -0.00175 2.10904 A20 1.95978 0.00058 0.00000 0.00344 0.00343 1.96321 A21 1.87558 -0.00010 0.00000 -0.00065 -0.00066 1.87493 A22 1.93177 -0.00029 0.00000 -0.00200 -0.00200 1.92977 A23 1.91166 -0.00002 0.00000 0.00141 0.00140 1.91306 A24 1.89895 -0.00027 0.00000 -0.00202 -0.00202 1.89693 A25 2.07093 -0.00061 0.00000 -0.00354 -0.00357 2.06736 A26 1.93802 -0.00008 0.00000 -0.00112 -0.00107 1.93695 A27 1.83771 0.00116 0.00000 0.01483 0.01484 1.85255 A28 1.94406 0.00039 0.00000 -0.00073 -0.00078 1.94329 A29 1.83975 -0.00047 0.00000 -0.00134 -0.00136 1.83839 A30 1.80740 -0.00032 0.00000 -0.00766 -0.00767 1.79974 A31 2.15371 -0.00014 0.00000 -0.00032 -0.00032 2.15340 A32 2.09117 0.00016 0.00000 0.00053 0.00053 2.09170 A33 2.03560 -0.00002 0.00000 -0.00030 -0.00030 2.03530 A34 2.12704 0.00004 0.00000 0.00030 0.00030 2.12734 A35 2.08986 -0.00005 0.00000 -0.00004 -0.00004 2.08982 A36 2.06628 0.00001 0.00000 -0.00026 -0.00026 2.06602 A37 2.08873 -0.00001 0.00000 -0.00007 -0.00007 2.08866 A38 2.10823 -0.00001 0.00000 -0.00012 -0.00012 2.10811 A39 2.08621 0.00002 0.00000 0.00019 0.00019 2.08640 A40 2.09867 -0.00002 0.00000 -0.00012 -0.00012 2.09854 A41 2.09195 0.00003 0.00000 0.00009 0.00009 2.09205 A42 2.09255 -0.00001 0.00000 0.00003 0.00003 2.09258 A43 2.08257 0.00002 0.00000 0.00008 0.00008 2.08264 A44 2.08960 -0.00001 0.00000 -0.00004 -0.00004 2.08957 A45 2.11100 -0.00001 0.00000 -0.00004 -0.00004 2.11096 A46 2.13376 -0.00001 0.00000 0.00012 0.00012 2.13387 A47 2.07234 0.00001 0.00000 0.00003 0.00003 2.07237 A48 2.07708 0.00000 0.00000 -0.00014 -0.00014 2.07694 A49 2.07784 -0.00001 0.00000 -0.00001 -0.00001 2.07782 A50 2.07838 0.00005 0.00000 0.00009 0.00009 2.07847 A51 2.12697 -0.00004 0.00000 -0.00008 -0.00008 2.12689 A52 2.11885 0.00014 0.00000 0.00063 0.00063 2.11947 A53 2.08682 -0.00005 0.00000 -0.00010 -0.00010 2.08671 A54 2.07752 -0.00009 0.00000 -0.00052 -0.00052 2.07700 A55 2.09446 0.00003 0.00000 -0.00015 -0.00015 2.09431 A56 2.07828 -0.00001 0.00000 0.00015 0.00015 2.07844 A57 2.11042 -0.00002 0.00000 0.00000 0.00000 2.11042 A58 1.88263 0.00006 0.00000 0.00040 0.00040 1.88302 A59 1.62455 0.00003 0.00000 -0.00016 -0.00016 1.62438 A60 1.80945 0.00026 0.00000 0.01006 0.01006 1.81952 A61 3.14121 0.00073 0.00000 0.00704 0.00707 3.14828 A62 3.15026 -0.00082 0.00000 -0.02081 -0.02081 3.12945 D1 -3.13813 -0.00001 0.00000 -0.00187 -0.00187 -3.14000 D2 -1.06497 0.00001 0.00000 -0.00174 -0.00174 -1.06672 D3 1.07167 -0.00000 0.00000 -0.00185 -0.00185 1.06982 D4 -0.00352 0.00003 0.00000 0.00314 0.00314 -0.00037 D5 3.13188 0.00005 0.00000 0.00372 0.00372 3.13560 D6 3.14060 0.00002 0.00000 0.00044 0.00044 3.14103 D7 -0.00063 0.00002 0.00000 0.00046 0.00047 -0.00017 D8 0.00541 0.00000 0.00000 -0.00016 -0.00016 0.00525 D9 -3.13582 0.00000 0.00000 -0.00013 -0.00013 -3.13596 D10 -3.13647 -0.00005 0.00000 -0.00104 -0.00105 -3.13752 D11 -0.00282 -0.00002 0.00000 0.00022 0.00022 -0.00259 D12 -0.00075 -0.00003 0.00000 -0.00050 -0.00050 -0.00125 D13 3.13290 0.00000 0.00000 0.00077 0.00077 3.13368 D14 -0.00288 0.00003 0.00000 0.00055 0.00055 -0.00233 D15 -3.13400 -0.00001 0.00000 -0.00111 -0.00111 -3.13511 D16 3.13836 0.00003 0.00000 0.00052 0.00052 3.13888 D17 0.00723 -0.00001 0.00000 -0.00114 -0.00114 0.00610 D18 3.13296 0.00004 0.00000 0.00461 0.00462 3.13758 D19 -0.00425 -0.00003 0.00000 -0.00025 -0.00026 -0.00451 D20 -0.01920 0.00009 0.00000 0.00628 0.00628 -0.01292 D21 3.12677 0.00001 0.00000 0.00141 0.00141 3.12818 D22 -1.19456 0.00015 0.00000 0.01534 0.01534 -1.17922 D23 2.98533 -0.00011 0.00000 0.01195 0.01195 2.99728 D24 0.93135 0.00000 0.00000 0.01371 0.01371 0.94506 D25 1.94251 0.00023 0.00000 0.02037 0.02037 1.96288 D26 -0.16078 -0.00003 0.00000 0.01697 0.01697 -0.14380 D27 -2.21476 0.00008 0.00000 0.01873 0.01873 -2.19603 D28 0.00903 -0.00000 0.00000 -0.00042 -0.00042 0.00861 D29 -3.13292 0.00003 0.00000 0.00041 0.00040 -3.13252 D30 -3.12819 -0.00008 0.00000 -0.00528 -0.00528 -3.13347 D31 0.01304 -0.00005 0.00000 -0.00446 -0.00445 0.00858 D32 -3.09189 -0.00015 0.00000 0.00267 0.00267 -3.08923 D33 0.90571 -0.00005 0.00000 0.00843 0.00844 0.91415 D34 -1.03932 -0.00025 0.00000 0.01010 0.01009 -1.02923 D35 -1.00958 0.00008 0.00000 0.00498 0.00498 -1.00460 D36 2.98802 0.00018 0.00000 0.01075 0.01076 2.99878 D37 1.04299 -0.00001 0.00000 0.01241 0.01240 1.05540 D38 1.04678 0.00002 0.00000 0.00434 0.00434 1.05112 D39 -1.23881 0.00012 0.00000 0.01011 0.01012 -1.22869 D40 3.09935 -0.00008 0.00000 0.01177 0.01176 3.11112 D41 0.93464 -0.00019 0.00000 -0.00107 -0.00107 0.93357 D42 3.09591 0.00017 0.00000 0.00055 0.00055 3.09646 D43 0.49899 0.00040 0.00000 0.01263 0.01262 0.51161 D44 -2.72417 0.00039 0.00000 0.01125 0.01124 -2.71293 D45 2.78186 0.00009 0.00000 0.00667 0.00668 2.78854 D46 -0.44130 0.00007 0.00000 0.00529 0.00530 -0.43599 D47 -1.55252 -0.00036 0.00000 -0.00330 -0.00330 -1.55582 D48 1.50751 -0.00037 0.00000 -0.00468 -0.00468 1.50283 D49 0.79209 0.00005 0.00000 -0.18633 -0.18642 0.60566 D50 2.99338 -0.00020 0.00000 -0.17944 -0.17946 2.81393 D51 -1.24422 -0.00035 0.00000 -0.18910 -0.18898 -1.43321 D52 3.05725 -0.00000 0.00000 -0.00111 -0.00111 3.05614 D53 -0.08898 -0.00001 0.00000 -0.00069 -0.00069 -0.08967 D54 -0.00518 0.00000 0.00000 0.00020 0.00020 -0.00498 D55 3.13177 -0.00000 0.00000 0.00062 0.00062 3.13239 D56 -3.06107 0.00001 0.00000 0.00112 0.00112 -3.05996 D57 0.08335 0.00001 0.00000 0.00115 0.00115 0.08450 D58 0.00435 -0.00001 0.00000 -0.00018 -0.00018 0.00417 D59 -3.13441 -0.00001 0.00000 -0.00014 -0.00014 -3.13456 D60 0.00276 -0.00000 0.00000 -0.00014 -0.00014 0.00263 D61 3.13835 -0.00000 0.00000 0.00017 0.00017 3.13852 D62 -3.13425 0.00000 0.00000 -0.00055 -0.00055 -3.13480 D63 0.00134 0.00000 0.00000 -0.00024 -0.00024 0.00110 D64 0.00073 0.00000 0.00000 0.00005 0.00005 0.00078 D65 3.13595 0.00000 0.00000 0.00027 0.00027 3.13621 D66 -3.13493 0.00000 0.00000 -0.00026 -0.00026 -3.13519 D67 0.00028 0.00001 0.00000 -0.00003 -0.00003 0.00025 D68 -0.00155 -0.00000 0.00000 -0.00003 -0.00003 -0.00157 D69 3.13399 0.00000 0.00000 0.00005 0.00005 3.13404 D70 -3.13676 -0.00000 0.00000 -0.00025 -0.00025 -3.13701 D71 -0.00122 0.00000 0.00000 -0.00018 -0.00018 -0.00139 D72 3.14068 0.00000 0.00000 0.00111 0.00111 -3.14139 D73 0.00025 0.00000 0.00000 0.00111 0.00111 0.00137 D74 -0.00727 0.00001 0.00000 0.00133 0.00133 -0.00593 D75 3.13549 0.00001 0.00000 0.00133 0.00133 3.13682 D76 -0.00111 0.00000 0.00000 0.00010 0.00010 -0.00101 D77 3.13765 0.00001 0.00000 0.00006 0.00006 3.13771 D78 -3.13657 -0.00000 0.00000 0.00002 0.00002 -3.13655 D79 0.00218 -0.00000 0.00000 -0.00001 -0.00001 0.00217 D80 -2.11535 -0.00006 0.00000 -0.00101 -0.00101 -2.11637 D81 -0.00664 0.00003 0.00000 0.00079 0.00080 -0.00584 D82 -3.14015 -0.00000 0.00000 -0.00050 -0.00050 -3.14064 D83 3.13531 0.00000 0.00000 -0.00002 -0.00002 3.13529 D84 0.00181 -0.00003 0.00000 -0.00132 -0.00131 0.00049 Item Value Threshold Converged? Maximum Force 0.001156 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.152843 0.001800 NO RMS Displacement 0.026863 0.001200 NO Predicted change in Energy=-9.259688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976675 -0.996717 -0.697469 2 8 0 -6.257668 -0.365010 0.365100 3 6 0 -4.927559 -0.100084 0.175820 4 6 0 -4.215538 -0.406808 -0.993960 5 6 0 -2.854657 -0.088699 -1.077339 6 6 0 -2.177928 0.533952 -0.020719 7 6 0 -0.699005 0.871070 -0.117865 8 6 0 0.177556 -0.367671 -0.154723 9 6 0 1.626668 -0.193669 -0.180344 10 6 0 2.292525 0.919695 0.406599 11 6 0 3.673540 1.005166 0.451898 12 6 0 4.454220 -0.029792 -0.097087 13 6 0 3.834796 -1.147129 -0.690807 14 6 0 2.454025 -1.216703 -0.726578 15 1 0 1.980104 -2.082325 -1.190742 16 1 0 4.445730 -1.938182 -1.118477 17 7 0 5.881555 0.057370 -0.058444 18 8 0 6.557577 -0.867017 -0.548919 19 8 0 6.413472 1.054597 0.465682 20 1 0 4.163343 1.865020 0.901951 21 1 0 1.709706 1.734633 0.831510 22 1 0 -0.155692 -1.062203 -0.938124 23 1 0 -0.441055 1.480397 0.762702 24 6 0 -2.911217 0.839446 1.136919 25 6 0 -4.266266 0.527117 1.243176 26 1 0 -4.827607 0.768951 2.145545 27 1 0 -2.414685 1.332309 1.974191 28 1 0 -2.317986 -0.328256 -1.995418 29 1 0 -4.701629 -0.887707 -1.839286 30 1 0 -8.002886 -1.108875 -0.335933 31 1 0 -6.971818 -0.374137 -1.603992 32 1 0 -6.556916 -1.987030 -0.926321 33 8 0 -0.432390 1.667675 -1.309753 34 1 0 -1.025292 2.431732 -1.295207 35 1 0 -0.070953 -1.018865 0.941878 36 8 0 -0.320374 -1.714855 2.083836 37 1 0 -1.260504 -1.566256 2.252533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430062 0.000000 3 C 2.401137 1.369380 0.000000 4 C 2.838975 2.453382 1.403367 0.000000 5 C 4.237905 3.706408 2.422285 1.400051 0.000000 6 C 5.082215 4.195386 2.828622 2.446238 1.400751 7 C 6.575235 5.714883 4.348571 3.842723 2.547270 8 C 7.202312 6.456185 5.122798 4.472709 3.181722 9 C 8.656201 7.905038 6.564565 5.902438 4.571421 10 C 9.529411 8.646270 7.295397 6.787934 5.450909 11 C 10.897508 10.025658 8.676215 8.143816 6.793560 12 C 11.487418 10.727093 9.386011 8.724174 7.374553 13 C 10.812520 10.177646 8.867143 8.089985 6.783691 14 C 9.433311 8.821039 7.519904 6.723875 5.438522 15 H 9.035804 8.557493 7.315229 6.421219 5.230899 16 H 11.468868 10.919642 9.639106 8.796486 7.531130 17 N 12.917180 12.153951 10.812799 10.150958 8.796640 18 O 13.535689 12.857603 11.533508 10.792121 9.459131 19 O 13.596208 12.750811 11.403347 10.827840 9.465002 20 H 11.612394 10.670459 9.329170 8.886019 7.548968 21 H 9.233161 8.252581 6.917327 6.559468 5.272727 22 H 6.825541 6.278421 4.993722 4.112786 2.872542 23 H 7.140205 6.115276 4.792815 4.571009 3.416619 24 C 4.823321 3.639389 2.423235 2.791962 2.401581 25 C 3.665309 2.352146 1.403545 2.424782 2.785078 26 H 3.977286 2.549691 2.155233 3.407863 3.874929 27 H 5.777014 4.498732 3.405940 3.882979 3.394802 28 H 4.882100 4.592874 3.402383 2.147043 1.090079 29 H 2.547835 2.748415 2.175327 1.087255 2.151809 30 H 1.093799 2.022515 3.276764 3.907672 5.300444 31 H 1.099733 2.094617 2.724304 2.823170 4.160512 32 H 1.099678 2.094819 2.725818 2.825549 4.163315 33 O 7.092358 6.393027 5.053558 4.326131 3.001040 34 H 6.894237 6.160855 4.878699 4.280855 3.121957 35 H 7.097672 6.247851 5.001763 4.615157 3.562506 36 O 7.249671 6.326736 5.241581 5.133821 4.365776 37 H 6.457670 5.475129 4.462028 4.540514 3.976499 6 7 8 9 10 6 C 0.000000 7 C 1.519967 0.000000 8 C 2.525705 1.517958 0.000000 9 C 3.876837 2.558579 1.459747 0.000000 10 C 4.507366 3.037544 2.538796 1.423884 0.000000 11 C 5.889405 4.411549 3.804547 2.454918 1.384400 12 C 6.656502 5.231415 4.290377 2.833520 2.414157 13 C 6.279164 4.995672 3.777612 2.458757 2.802618 14 C 5.001802 3.830264 2.496034 1.424601 2.423710 15 H 5.050058 4.129314 2.694913 2.170909 3.414855 16 H 7.154674 5.946546 4.648939 3.445363 3.889680 17 N 8.073650 6.630943 5.720624 4.264029 3.720351 18 O 8.862887 7.474271 6.411662 4.990301 4.721867 19 O 8.620895 7.138735 6.426072 4.988889 4.123579 20 H 6.544829 5.066595 4.689133 3.441552 2.153828 21 H 4.157118 2.729275 2.782053 2.179241 1.088278 22 H 2.734736 2.169230 1.098702 2.122591 3.424904 23 H 2.127495 1.101460 2.153997 2.822642 2.813121 24 C 1.403981 2.543494 3.558930 4.836828 5.255352 25 C 2.441031 3.833547 4.743661 6.105130 6.623572 26 H 3.430557 4.709438 5.624482 6.927775 7.330957 27 H 2.161734 2.744631 3.760574 4.827335 4.978495 28 H 2.159272 2.754032 3.101200 4.344295 5.346389 29 H 3.420141 4.698680 5.187932 6.578839 7.564978 30 H 6.060394 7.570629 8.215951 9.674199 10.519597 31 H 5.129597 6.565616 7.294791 8.717414 9.567891 32 H 5.133322 6.567912 6.969275 8.410926 9.409481 33 O 2.448232 1.458170 2.418421 2.996646 3.306131 34 H 2.560168 1.981985 3.253337 3.894681 4.023718 35 H 2.788759 2.255960 1.299363 2.195961 3.103315 36 O 3.596775 3.417287 2.659696 3.351342 4.072004 37 H 3.228035 3.445957 3.049508 4.017293 4.712901 11 12 13 14 15 11 C 0.000000 12 C 1.407829 0.000000 13 C 2.442161 1.408769 0.000000 14 C 2.795125 2.409522 1.382986 0.000000 15 H 3.885691 3.395619 2.136449 1.090574 0.000000 16 H 3.424273 2.164546 1.087155 2.154299 2.470893 17 N 2.456439 1.430517 2.457626 3.717207 4.591484 18 O 3.581113 2.308508 2.740827 4.122255 4.779349 19 O 2.740412 2.308957 3.582546 4.717787 5.677921 20 H 1.087108 2.161712 3.423136 3.882124 4.972669 21 H 2.129054 3.392321 3.890759 3.419361 4.328023 22 H 4.568282 4.798386 3.999047 2.622832 2.380355 23 H 4.153593 5.194576 5.224891 4.227740 4.729793 24 C 6.622367 7.518510 7.266069 6.040380 6.154654 25 C 7.993446 8.840437 8.495328 7.216866 7.193767 26 H 8.671432 9.582259 9.314155 8.075523 8.099723 27 H 6.284177 7.302559 7.232278 6.123394 6.402398 28 H 6.608007 7.039567 6.342656 5.017109 4.711458 29 H 8.886842 9.359532 8.617242 7.249120 6.818598 30 H 11.892383 12.506036 11.843062 10.464761 10.066696 31 H 10.929448 11.530121 10.872642 9.504015 9.122806 32 H 10.747789 11.214433 10.428259 9.046013 8.541645 33 O 4.516747 5.313277 5.149281 4.122029 4.460582 34 H 5.212149 6.125328 6.065806 5.073467 5.424023 35 H 4.284624 4.747094 4.235208 3.032886 3.144177 36 O 5.100302 5.512949 5.028558 3.980436 4.018718 37 H 5.848015 6.367064 5.899237 4.774412 4.756470 16 17 18 19 20 16 H 0.000000 17 N 2.677217 0.000000 18 O 2.435506 1.245818 0.000000 19 O 3.916414 1.245835 2.177793 0.000000 20 H 4.315809 2.672491 3.911701 2.431090 0.000000 21 H 4.977734 4.583618 5.672391 4.766728 2.458108 22 H 4.687532 6.202874 6.727375 7.043113 5.532502 23 H 6.253493 6.532586 7.497436 6.874160 4.622532 24 C 8.180873 8.908051 9.767913 9.351293 7.152371 25 C 9.357028 10.241736 11.059421 10.720986 8.541939 26 H 10.196920 10.956736 11.813507 11.369494 9.142487 27 H 8.205242 8.636242 9.576252 8.960418 6.686100 28 H 7.007763 8.434041 9.008787 9.176473 7.430533 29 H 9.235651 10.773503 11.332926 11.516549 9.678823 30 H 12.500726 13.936098 14.564029 14.599814 12.585449 31 H 11.534399 12.953151 13.579420 13.619502 11.631225 32 H 11.004432 12.635203 13.167642 13.394780 11.537106 33 O 6.069172 6.635116 7.474167 7.098864 5.104052 34 H 7.004246 7.407545 8.302927 7.767397 5.663091 35 H 5.048824 6.131173 6.795803 6.824498 5.123245 36 O 5.746340 6.796622 7.413261 7.458751 5.857992 37 H 6.638007 7.680220 8.334234 8.303711 6.558646 21 22 23 24 25 21 H 0.000000 22 H 3.799159 0.000000 23 H 2.166828 3.072304 0.000000 24 C 4.716732 3.938907 2.579255 0.000000 25 C 6.110630 4.917400 3.971377 1.394632 0.000000 26 H 6.737632 5.889730 4.654057 2.166760 1.089889 27 H 4.298626 4.395261 2.320528 1.091093 2.147340 28 H 5.335666 2.516358 3.794907 3.395141 3.875042 29 H 7.423950 4.637681 5.525464 3.878973 3.419480 30 H 10.187389 7.870404 8.067999 5.647154 4.374058 31 H 9.259992 6.883051 7.189674 5.047164 4.029720 32 H 9.234597 6.467697 7.230464 5.053420 4.034196 33 O 3.029533 2.768917 2.080918 3.580049 4.745199 34 H 3.533990 3.618189 2.341230 3.465158 4.535951 35 H 3.280956 1.882410 2.532861 3.399773 4.481238 36 O 4.193866 3.096017 3.459710 3.759464 4.615540 37 H 4.662330 3.413938 3.489009 3.123595 3.799423 26 27 28 29 30 26 H 0.000000 27 H 2.483732 0.000000 28 H 4.964840 4.304024 0.000000 29 H 4.317321 4.970030 2.453389 0.000000 30 H 4.445938 6.521046 5.973386 3.634182 0.000000 31 H 4.468033 6.040101 4.670490 2.339418 1.791902 32 H 4.474629 6.048889 4.675792 2.341817 1.791799 33 O 5.662572 3.850488 2.830079 5.003677 8.122189 34 H 5.390844 3.718616 3.127121 4.982986 7.883078 35 H 5.222151 3.476603 3.762154 5.403262 8.034704 36 O 5.146674 3.699104 4.749044 5.938894 8.077344 37 H 4.264840 3.132297 4.549285 5.389319 7.236648 31 32 33 34 35 31 H 0.000000 32 H 1.798000 0.000000 33 O 6.857091 7.142388 0.000000 34 H 6.582509 7.089456 0.967227 0.000000 35 H 7.383703 6.818741 3.523915 4.221602 0.000000 36 O 7.722649 6.930338 4.792755 5.395277 1.360397 37 H 6.993786 6.191457 4.882004 5.350297 1.852697 36 37 36 O 0.000000 37 H 0.966636 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988064 -0.969800 -0.512804 2 8 0 -6.260610 -0.128534 0.386173 3 6 0 -4.924415 0.060847 0.153966 4 6 0 -4.213876 -0.515973 -0.909920 5 6 0 -2.846262 -0.251473 -1.050692 6 6 0 -2.161242 0.580453 -0.155847 7 6 0 -0.675154 0.858059 -0.313257 8 6 0 0.175354 -0.373817 -0.061639 9 6 0 1.627899 -0.238344 -0.112822 10 6 0 2.314411 0.965643 0.213620 11 6 0 3.696706 1.032234 0.250895 12 6 0 4.457876 -0.114974 -0.043238 13 6 0 3.817733 -1.325265 -0.374966 14 6 0 2.435975 -1.374226 -0.406546 15 1 0 1.946018 -2.312926 -0.667578 16 1 0 4.413787 -2.204212 -0.607507 17 7 0 5.886545 -0.049139 -0.012411 18 8 0 6.545148 -1.073403 -0.275450 19 8 0 6.436985 1.030152 0.277847 20 1 0 4.202481 1.961819 0.499626 21 1 0 1.746979 1.866683 0.438335 22 1 0 -0.168971 -1.220727 -0.671009 23 1 0 -0.408325 1.645395 0.409321 24 6 0 -2.893016 1.153746 0.896296 25 6 0 -4.254777 0.899930 1.058103 26 1 0 -4.814863 1.350215 1.877495 27 1 0 -2.389916 1.813227 1.605139 28 1 0 -2.310725 -0.702609 -1.886125 29 1 0 -4.706251 -1.165823 -1.629215 30 1 0 -8.017976 -0.977400 -0.144541 31 1 0 -6.966164 -0.568285 -1.536385 32 1 0 -6.588194 -1.994191 -0.508410 33 8 0 -0.386653 1.359517 -1.651752 34 1 0 -0.963438 2.118508 -1.815397 35 1 0 -0.091574 -0.755526 1.151370 36 8 0 -0.360554 -1.170601 2.418668 37 1 0 -1.298086 -0.969465 2.540990 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0573724 0.0961083 0.0955352 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4432228162 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999994 -0.003389 -0.000190 -0.000197 Ang= -0.39 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25474188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2222. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2805 650. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2273. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2378 1696. Error on total polarization charges = 0.02728 SCF Done: E(RB3LYP) = -1012.24868960 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0062 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 -0.000001539 -0.000003158 -0.000002480 2 8 0.000012809 0.000003860 0.000003177 3 6 -0.000011989 -0.000003599 0.000003420 4 6 0.000008593 0.000000765 0.000005437 5 6 -0.000015223 -0.000003137 -0.000001193 6 6 -0.000002684 0.000011869 0.000007998 7 6 -0.000051912 -0.000111400 -0.000005337 8 6 0.000014527 0.000087054 0.000004194 9 6 0.000021687 -0.000052239 0.000029756 10 6 -0.000015085 0.000001575 0.000010649 11 6 -0.000002376 0.000003458 -0.000007166 12 6 -0.000007378 -0.000003540 -0.000003823 13 6 0.000012376 0.000001150 0.000005440 14 6 -0.000001408 0.000002106 -0.000010499 15 1 0.000000275 -0.000001816 -0.000000646 16 1 -0.000001004 0.000001286 0.000002508 17 7 0.000008921 -0.000000553 -0.000001029 18 8 0.000005257 0.000008229 -0.000003510 19 8 -0.000007213 -0.000007730 0.000001546 20 1 -0.000001959 0.000002213 -0.000001295 21 1 -0.000011306 0.000000063 -0.000003926 22 1 0.000040175 0.000008303 -0.000012812 23 1 -0.000001390 0.000012887 -0.000022654 24 6 0.000020946 -0.000030073 0.000016665 25 6 -0.000010509 -0.000010377 0.000006546 26 1 0.000000874 0.000003143 -0.000002936 27 1 -0.000007539 0.000034885 -0.000004609 28 1 -0.000012291 0.000006695 0.000001932 29 1 0.000001252 -0.000001285 0.000001878 30 1 0.000000387 0.000000097 0.000001122 31 1 0.000000477 -0.000000660 0.000000593 32 1 -0.000001104 -0.000001713 0.000001736 33 8 0.000020495 0.000026519 0.000008185 34 1 0.000018951 0.000012779 -0.000022569 35 1 -0.000034930 -0.000044160 -0.000021771 36 8 -0.000019796 0.000022831 0.000059633 37 1 0.000030634 0.000023673 -0.000044160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111400 RMS 0.000020999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129904 RMS 0.000021324 Search for a saddle point. Step number 47 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06059 0.00073 0.00104 0.00352 0.00378 Eigenvalues --- 0.00439 0.00496 0.00817 0.01358 0.01445 Eigenvalues --- 0.01616 0.01704 0.01756 0.01798 0.01837 Eigenvalues --- 0.01995 0.02043 0.02089 0.02145 0.02285 Eigenvalues --- 0.02293 0.02393 0.02403 0.02507 0.02725 Eigenvalues --- 0.02790 0.02809 0.02858 0.03223 0.04216 Eigenvalues --- 0.04730 0.05230 0.05470 0.06447 0.06720 Eigenvalues --- 0.07606 0.07959 0.08309 0.08406 0.09669 Eigenvalues --- 0.10786 0.10797 0.11077 0.11345 0.11416 Eigenvalues --- 0.11727 0.11777 0.12402 0.12455 0.12560 Eigenvalues --- 0.13057 0.14987 0.15774 0.16852 0.17319 Eigenvalues --- 0.17777 0.18081 0.18117 0.18413 0.18842 Eigenvalues --- 0.19420 0.19797 0.21027 0.21714 0.21878 Eigenvalues --- 0.22141 0.24126 0.25568 0.27966 0.29324 Eigenvalues --- 0.32097 0.32684 0.32994 0.33155 0.33917 Eigenvalues --- 0.34036 0.34272 0.34550 0.35488 0.35679 Eigenvalues --- 0.35740 0.35852 0.36105 0.36482 0.36518 Eigenvalues --- 0.36714 0.36789 0.37427 0.39427 0.40392 Eigenvalues --- 0.41137 0.41960 0.44199 0.44872 0.45248 Eigenvalues --- 0.45921 0.46422 0.49080 0.49874 0.50496 Eigenvalues --- 0.51795 0.52328 0.52355 0.52579 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D44 1 0.82547 -0.52126 0.06574 0.05783 0.05692 D39 D36 A30 R16 D35 1 0.05639 0.05140 0.04953 -0.04646 -0.04611 RFO step: Lambda0=2.965731050D-09 Lambda=-1.52780357D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00338128 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00000 0.00000 0.00001 0.00001 2.70244 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 R4 2.07809 -0.00000 0.00000 -0.00000 -0.00000 2.07809 R5 2.58775 -0.00001 0.00000 -0.00003 -0.00003 2.58772 R6 2.65198 0.00000 0.00000 -0.00002 -0.00002 2.65196 R7 2.65232 -0.00001 0.00000 0.00001 0.00001 2.65233 R8 2.64571 -0.00000 0.00000 0.00001 0.00001 2.64573 R9 2.05461 -0.00000 0.00000 -0.00000 -0.00000 2.05461 R10 2.64704 0.00000 0.00000 -0.00004 -0.00004 2.64699 R11 2.05995 -0.00001 0.00000 -0.00002 -0.00002 2.05993 R12 2.87232 0.00002 0.00000 0.00003 0.00003 2.87235 R13 2.65314 0.00001 0.00000 0.00004 0.00004 2.65318 R14 2.86852 -0.00002 0.00000 -0.00002 -0.00002 2.86850 R15 2.08146 -0.00001 0.00000 -0.00006 -0.00006 2.08140 R16 2.75554 0.00004 0.00000 -0.00003 -0.00003 2.75551 R17 2.75852 -0.00001 0.00000 -0.00002 -0.00002 2.75850 R18 2.07625 -0.00001 0.00000 0.00002 0.00002 2.07626 R19 2.45544 -0.00000 0.00000 0.00007 0.00007 2.45551 R20 2.69075 -0.00002 0.00000 0.00000 0.00000 2.69075 R21 2.69211 0.00001 0.00000 -0.00002 -0.00002 2.69208 R22 2.61614 -0.00000 0.00000 -0.00002 -0.00002 2.61611 R23 2.05655 0.00000 0.00000 0.00002 0.00002 2.05656 R24 2.66041 0.00001 0.00000 0.00002 0.00002 2.66044 R25 2.05434 0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66219 -0.00000 0.00000 -0.00002 -0.00002 2.66217 R27 2.70328 0.00001 0.00000 0.00002 0.00002 2.70330 R28 2.61346 0.00001 0.00000 0.00003 0.00003 2.61350 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R31 2.35425 -0.00000 0.00000 -0.00001 -0.00001 2.35425 R32 2.35429 -0.00001 0.00000 -0.00001 -0.00001 2.35428 R33 3.93236 -0.00000 0.00000 -0.00038 -0.00038 3.93199 R34 2.63547 0.00000 0.00000 0.00001 0.00001 2.63548 R35 2.06187 0.00001 0.00000 0.00003 0.00003 2.06189 R36 2.05959 -0.00000 0.00000 -0.00001 -0.00001 2.05959 R37 1.82779 -0.00000 0.00000 0.00000 0.00000 1.82780 R38 2.57078 -0.00001 0.00000 -0.00011 -0.00011 2.57067 R39 1.82668 -0.00003 0.00000 -0.00007 -0.00007 1.82661 A1 1.84566 -0.00000 0.00000 -0.00001 -0.00001 1.84565 A2 1.93927 -0.00000 0.00000 -0.00003 -0.00003 1.93924 A3 1.93962 0.00000 0.00000 0.00002 0.00002 1.93964 A4 1.91204 0.00000 0.00000 0.00000 0.00000 1.91204 A5 1.91194 0.00000 0.00000 -0.00000 -0.00000 1.91194 A6 1.91408 0.00000 0.00000 0.00001 0.00001 1.91410 A7 2.06135 0.00000 0.00000 0.00001 0.00001 2.06137 A8 2.17214 0.00001 0.00000 0.00003 0.00003 2.17217 A9 2.02527 -0.00001 0.00000 -0.00002 -0.00002 2.02525 A10 2.08577 -0.00000 0.00000 -0.00002 -0.00002 2.08575 A11 2.08651 0.00001 0.00000 0.00003 0.00003 2.08654 A12 2.11521 -0.00000 0.00000 -0.00001 -0.00001 2.11520 A13 2.08147 -0.00001 0.00000 -0.00003 -0.00003 2.08145 A14 2.12431 -0.00000 0.00000 -0.00002 -0.00002 2.12429 A15 2.07005 -0.00000 0.00000 0.00003 0.00003 2.07009 A16 2.08879 0.00001 0.00000 -0.00002 -0.00002 2.08877 A17 2.11818 0.00007 0.00000 0.00017 0.00017 2.11834 A18 2.05597 -0.00001 0.00000 0.00000 0.00000 2.05597 A19 2.10904 -0.00007 0.00000 -0.00017 -0.00017 2.10887 A20 1.96321 0.00002 0.00000 0.00016 0.00016 1.96338 A21 1.87493 -0.00004 0.00000 -0.00031 -0.00031 1.87462 A22 1.92977 0.00006 0.00000 0.00058 0.00058 1.93035 A23 1.91306 -0.00000 0.00000 -0.00008 -0.00008 1.91298 A24 1.89693 -0.00003 0.00000 -0.00015 -0.00015 1.89678 A25 2.06736 0.00002 0.00000 0.00016 0.00016 2.06752 A26 1.93695 0.00002 0.00000 0.00001 0.00001 1.93696 A27 1.85255 -0.00007 0.00000 -0.00091 -0.00091 1.85164 A28 1.94329 -0.00003 0.00000 -0.00018 -0.00018 1.94311 A29 1.83839 0.00003 0.00000 0.00008 0.00008 1.83847 A30 1.79974 0.00002 0.00000 0.00092 0.00092 1.80066 A31 2.15340 -0.00006 0.00000 -0.00021 -0.00021 2.15318 A32 2.09170 0.00005 0.00000 0.00020 0.00020 2.09190 A33 2.03530 0.00001 0.00000 0.00003 0.00003 2.03534 A34 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A35 2.08982 -0.00001 0.00000 -0.00004 -0.00004 2.08978 A36 2.06602 0.00001 0.00000 0.00004 0.00004 2.06606 A37 2.08866 0.00000 0.00000 -0.00002 -0.00002 2.08864 A38 2.10811 -0.00000 0.00000 0.00000 0.00000 2.10811 A39 2.08640 0.00000 0.00000 0.00002 0.00002 2.08641 A40 2.09854 0.00000 0.00000 0.00001 0.00001 2.09856 A41 2.09205 -0.00001 0.00000 -0.00001 -0.00001 2.09204 A42 2.09258 0.00001 0.00000 -0.00000 -0.00000 2.09257 A43 2.08264 -0.00000 0.00000 0.00001 0.00001 2.08265 A44 2.08957 0.00000 0.00000 -0.00000 -0.00000 2.08956 A45 2.11096 0.00000 0.00000 -0.00001 -0.00001 2.11096 A46 2.13387 -0.00001 0.00000 -0.00004 -0.00004 2.13384 A47 2.07237 0.00001 0.00000 0.00003 0.00003 2.07240 A48 2.07694 0.00000 0.00000 0.00001 0.00001 2.07694 A49 2.07782 0.00001 0.00000 0.00002 0.00002 2.07784 A50 2.07847 -0.00001 0.00000 -0.00002 -0.00002 2.07845 A51 2.12689 -0.00000 0.00000 -0.00000 -0.00000 2.12689 A52 2.11947 0.00001 0.00000 -0.00000 -0.00000 2.11947 A53 2.08671 0.00000 0.00000 0.00005 0.00005 2.08676 A54 2.07700 -0.00001 0.00000 -0.00004 -0.00004 2.07695 A55 2.09431 -0.00000 0.00000 -0.00000 -0.00000 2.09430 A56 2.07844 0.00000 0.00000 0.00000 0.00000 2.07844 A57 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A58 1.88302 0.00003 0.00000 0.00033 0.00033 1.88335 A59 1.62438 0.00002 0.00000 -0.00062 -0.00062 1.62376 A60 1.81952 -0.00009 0.00000 -0.00180 -0.00180 1.81772 A61 3.14828 -0.00005 0.00000 -0.00038 -0.00038 3.14790 A62 3.12945 0.00013 0.00000 0.00242 0.00242 3.13187 D1 -3.14000 0.00000 0.00000 0.00011 0.00011 -3.13989 D2 -1.06672 -0.00000 0.00000 0.00010 0.00010 -1.06662 D3 1.06982 0.00000 0.00000 0.00011 0.00011 1.06993 D4 -0.00037 -0.00000 0.00000 -0.00027 -0.00027 -0.00065 D5 3.13560 -0.00001 0.00000 -0.00045 -0.00045 3.13515 D6 3.14103 -0.00000 0.00000 0.00002 0.00002 3.14106 D7 -0.00017 -0.00000 0.00000 0.00005 0.00005 -0.00012 D8 0.00525 0.00000 0.00000 0.00020 0.00020 0.00545 D9 -3.13596 0.00000 0.00000 0.00023 0.00023 -3.13573 D10 -3.13752 0.00000 0.00000 0.00006 0.00006 -3.13746 D11 -0.00259 -0.00000 0.00000 -0.00021 -0.00021 -0.00280 D12 -0.00125 -0.00000 0.00000 -0.00011 -0.00011 -0.00136 D13 3.13368 -0.00001 0.00000 -0.00038 -0.00038 3.13330 D14 -0.00233 -0.00000 0.00000 -0.00003 -0.00003 -0.00236 D15 -3.13511 0.00000 0.00000 0.00004 0.00004 -3.13507 D16 3.13888 -0.00000 0.00000 -0.00006 -0.00006 3.13882 D17 0.00610 0.00000 0.00000 0.00001 0.00001 0.00611 D18 3.13758 -0.00001 0.00000 -0.00087 -0.00087 3.13671 D19 -0.00451 -0.00000 0.00000 -0.00023 -0.00023 -0.00474 D20 -0.01292 -0.00001 0.00000 -0.00094 -0.00094 -0.01386 D21 3.12818 -0.00001 0.00000 -0.00030 -0.00030 3.12788 D22 -1.17922 -0.00001 0.00000 -0.00287 -0.00287 -1.18208 D23 2.99728 -0.00000 0.00000 -0.00266 -0.00266 2.99462 D24 0.94506 0.00001 0.00000 -0.00253 -0.00253 0.94252 D25 1.96288 -0.00002 0.00000 -0.00352 -0.00352 1.95936 D26 -0.14380 -0.00001 0.00000 -0.00332 -0.00332 -0.14712 D27 -2.19603 0.00000 0.00000 -0.00319 -0.00319 -2.19922 D28 0.00861 0.00001 0.00000 0.00033 0.00033 0.00894 D29 -3.13252 0.00001 0.00000 0.00090 0.00090 -3.13162 D30 -3.13347 0.00001 0.00000 0.00096 0.00096 -3.13251 D31 0.00858 0.00002 0.00000 0.00153 0.00153 0.01012 D32 -3.08923 0.00005 0.00000 0.00202 0.00202 -3.08721 D33 0.91415 0.00005 0.00000 0.00212 0.00212 0.91627 D34 -1.02923 0.00005 0.00000 0.00152 0.00152 -1.02771 D35 -1.00460 0.00002 0.00000 0.00168 0.00168 -1.00292 D36 2.99878 0.00002 0.00000 0.00179 0.00179 3.00057 D37 1.05540 0.00002 0.00000 0.00119 0.00119 1.05658 D38 1.05112 -0.00002 0.00000 0.00128 0.00128 1.05240 D39 -1.22869 -0.00002 0.00000 0.00139 0.00139 -1.22730 D40 3.11112 -0.00002 0.00000 0.00079 0.00079 3.11190 D41 0.93357 -0.00002 0.00000 0.00184 0.00184 0.93542 D42 3.09646 0.00003 0.00000 0.00233 0.00233 3.09878 D43 0.51161 -0.00002 0.00000 0.00138 0.00138 0.51299 D44 -2.71293 -0.00001 0.00000 0.00164 0.00164 -2.71129 D45 2.78854 0.00000 0.00000 0.00137 0.00137 2.78991 D46 -0.43599 0.00001 0.00000 0.00163 0.00163 -0.43437 D47 -1.55582 0.00003 0.00000 0.00240 0.00240 -1.55342 D48 1.50283 0.00004 0.00000 0.00266 0.00266 1.50548 D49 0.60566 0.00001 0.00000 -0.00377 -0.00377 0.60190 D50 2.81393 -0.00001 0.00000 -0.00454 -0.00454 2.80939 D51 -1.43321 0.00001 0.00000 -0.00381 -0.00381 -1.43702 D52 3.05614 0.00001 0.00000 0.00030 0.00030 3.05644 D53 -0.08967 0.00001 0.00000 0.00037 0.00037 -0.08930 D54 -0.00498 0.00000 0.00000 0.00004 0.00004 -0.00495 D55 3.13239 -0.00000 0.00000 0.00011 0.00011 3.13250 D56 -3.05996 -0.00001 0.00000 -0.00037 -0.00037 -3.06033 D57 0.08450 -0.00000 0.00000 -0.00021 -0.00021 0.08428 D58 0.00417 -0.00000 0.00000 -0.00014 -0.00014 0.00404 D59 -3.13456 0.00000 0.00000 0.00002 0.00002 -3.13454 D60 0.00263 0.00000 0.00000 0.00008 0.00008 0.00270 D61 3.13852 -0.00000 0.00000 0.00004 0.00004 3.13856 D62 -3.13480 0.00001 0.00000 0.00001 0.00001 -3.13479 D63 0.00110 0.00000 0.00000 -0.00003 -0.00003 0.00107 D64 0.00078 -0.00000 0.00000 -0.00010 -0.00010 0.00068 D65 3.13621 -0.00000 0.00000 -0.00013 -0.00013 3.13609 D66 -3.13519 0.00000 0.00000 -0.00006 -0.00006 -3.13525 D67 0.00025 -0.00000 0.00000 -0.00009 -0.00009 0.00016 D68 -0.00157 0.00000 0.00000 0.00000 0.00000 -0.00157 D69 3.13404 -0.00000 0.00000 -0.00003 -0.00003 3.13401 D70 -3.13701 0.00000 0.00000 0.00003 0.00003 -3.13698 D71 -0.00139 0.00000 0.00000 -0.00001 -0.00001 -0.00140 D72 -3.14139 0.00001 0.00000 0.00123 0.00123 -3.14016 D73 0.00137 0.00001 0.00000 0.00121 0.00121 0.00258 D74 -0.00593 0.00001 0.00000 0.00120 0.00120 -0.00473 D75 3.13682 0.00001 0.00000 0.00119 0.00119 3.13801 D76 -0.00101 0.00000 0.00000 0.00012 0.00012 -0.00089 D77 3.13771 -0.00000 0.00000 -0.00004 -0.00004 3.13767 D78 -3.13655 0.00000 0.00000 0.00016 0.00016 -3.13639 D79 0.00217 -0.00000 0.00000 0.00000 0.00000 0.00217 D80 -2.11637 -0.00002 0.00000 -0.00187 -0.00187 -2.11824 D81 -0.00584 -0.00000 0.00000 -0.00016 -0.00016 -0.00601 D82 -3.14064 0.00000 0.00000 0.00011 0.00011 -3.14053 D83 3.13529 -0.00001 0.00000 -0.00073 -0.00073 3.13456 D84 0.00049 -0.00001 0.00000 -0.00046 -0.00046 0.00003 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.020194 0.001800 NO RMS Displacement 0.003382 0.001200 NO Predicted change in Energy=-7.624269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977230 -0.997076 -0.694532 2 8 0 -6.256535 -0.367275 0.368033 3 6 0 -4.926852 -0.101578 0.176961 4 6 0 -4.216678 -0.406018 -0.994525 5 6 0 -2.856033 -0.087329 -1.079649 6 6 0 -2.177754 0.533719 -0.023109 7 6 0 -0.698835 0.870576 -0.121482 8 6 0 0.177801 -0.368137 -0.156990 9 6 0 1.626954 -0.194326 -0.181003 10 6 0 2.292131 0.918411 0.407897 11 6 0 3.673083 1.004043 0.454481 12 6 0 4.454381 -0.030082 -0.095225 13 6 0 3.835641 -1.146776 -0.690837 14 6 0 2.454894 -1.216585 -0.727773 15 1 0 1.981501 -2.081695 -1.193434 16 1 0 4.447062 -1.937147 -1.119066 17 7 0 5.881680 0.057321 -0.055401 18 8 0 6.558269 -0.865675 -0.547703 19 8 0 6.412985 1.053381 0.471545 20 1 0 4.162364 1.863395 0.906055 21 1 0 1.708779 1.732680 0.833380 22 1 0 -0.154455 -1.062864 -0.940654 23 1 0 -0.440678 1.480948 0.758261 24 6 0 -2.909283 0.837252 1.136185 25 6 0 -4.264029 0.524198 1.244212 26 1 0 -4.824015 0.764594 2.147803 27 1 0 -2.411751 1.329614 1.973177 28 1 0 -2.320822 -0.325067 -1.999041 29 1 0 -4.704026 -0.885576 -1.839889 30 1 0 -8.002795 -1.110145 -0.331455 31 1 0 -6.974047 -0.372712 -1.599834 32 1 0 -6.557672 -1.986856 -0.926037 33 8 0 -0.432004 1.665822 -1.314209 34 1 0 -1.023304 2.431124 -1.299824 35 1 0 -0.072276 -1.017908 0.940142 36 8 0 -0.324213 -1.709543 2.084120 37 1 0 -1.263720 -1.555569 2.251249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430069 0.000000 3 C 2.401139 1.369365 0.000000 4 C 2.839013 2.453382 1.403357 0.000000 5 C 4.237950 3.706422 2.422305 1.400059 0.000000 6 C 5.082235 4.195382 2.828633 2.446214 1.400728 7 C 6.575314 5.714887 4.348595 3.842801 2.547385 8 C 7.202706 6.455720 5.122505 4.473739 3.183441 9 C 8.656795 7.904476 6.564230 5.903784 4.573422 10 C 9.529192 8.644898 7.294342 6.788630 5.452330 11 C 10.897425 10.024235 8.675154 8.144705 6.795145 12 C 11.488080 10.726231 9.385453 8.725671 7.376620 13 C 10.813908 10.177467 8.867175 8.092020 6.786170 14 C 9.434737 8.821061 7.520103 6.725924 5.441046 15 H 9.037929 8.558192 7.316023 6.423775 5.233754 16 H 11.470764 10.919842 9.639464 8.798879 7.533829 17 N 12.917887 12.153018 10.812197 10.152510 8.798729 18 O 13.536934 12.857145 11.533299 10.794000 9.461389 19 O 13.596396 12.749342 11.402308 10.829079 9.466896 20 H 11.611836 10.668590 9.327730 8.886551 7.550248 21 H 9.232163 8.250611 6.915706 6.559444 5.273483 22 H 6.827530 6.279481 4.994888 4.115338 2.875676 23 H 7.139869 6.114932 4.792500 4.570676 3.416335 24 C 4.823327 3.639374 2.423241 2.791940 2.401584 25 C 3.665305 2.352125 1.403550 2.424765 2.785094 26 H 3.977271 2.549671 2.155237 3.407846 3.874941 27 H 5.777002 4.498698 3.405941 3.882967 3.394828 28 H 4.882158 4.592891 3.402399 2.147061 1.090069 29 H 2.547888 2.748425 2.175313 1.087255 2.151799 30 H 1.093798 2.022515 3.276755 3.907703 5.300482 31 H 1.099733 2.094602 2.724247 2.823224 4.160538 32 H 1.099677 2.094838 2.725885 2.825596 4.163404 33 O 7.093308 6.394418 5.054795 4.326486 3.000746 34 H 6.896969 6.164373 4.881922 4.282549 3.122496 35 H 7.095842 6.244652 4.998901 4.614478 3.562981 36 O 7.245078 6.319737 5.235178 5.131132 4.364760 37 H 6.452421 5.466877 4.453683 4.536130 3.973169 6 7 8 9 10 6 C 0.000000 7 C 1.519985 0.000000 8 C 2.525848 1.517946 0.000000 9 C 3.876955 2.558681 1.459737 0.000000 10 C 4.507064 3.037829 2.538641 1.423884 0.000000 11 C 5.889108 4.411713 3.804441 2.454907 1.384388 12 C 6.656448 5.231397 4.290366 2.833493 2.414145 13 C 6.279398 4.995532 3.777706 2.458738 2.802613 14 C 5.002154 3.830122 2.496159 1.424590 2.423726 15 H 5.050689 4.129066 2.695150 2.170918 3.414878 16 H 7.155033 5.946321 4.649083 3.445345 3.889673 17 N 8.073566 6.630907 5.720627 4.264012 3.720347 18 O 8.862935 7.474075 6.411753 4.990296 4.721872 19 O 8.620646 7.138843 6.425986 4.988856 4.123555 20 H 6.544348 5.066831 4.688982 3.441542 2.153817 21 H 4.156468 2.729760 2.781755 2.179224 1.088287 22 H 2.735819 2.169235 1.098712 2.122463 3.424883 23 H 2.127255 1.101429 2.153907 2.822031 2.812018 24 C 1.404005 2.543407 3.557436 4.834933 5.252780 25 C 2.441052 3.833498 4.742308 6.103376 6.621032 26 H 3.430577 4.709352 5.622571 6.925161 7.327378 27 H 2.161795 2.744520 3.758424 4.824315 4.974504 28 H 2.159233 2.754203 3.104533 4.348252 5.349666 29 H 3.420107 4.698781 5.189616 6.581112 7.566579 30 H 6.060402 7.570679 8.216031 9.674370 10.518897 31 H 5.129533 6.565789 7.295941 8.719067 9.568701 32 H 5.133445 6.567968 6.969811 8.411679 9.409515 33 O 2.448723 1.458154 2.418265 2.997267 3.308350 34 H 2.561817 1.982191 3.253396 3.894690 4.024515 35 H 2.787191 2.255214 1.299399 2.196050 3.102102 36 O 3.592805 3.414972 2.659692 3.351674 4.069536 37 H 3.220759 3.440222 3.047556 4.015574 4.707718 11 12 13 14 15 11 C 0.000000 12 C 1.407842 0.000000 13 C 2.442171 1.408758 0.000000 14 C 2.795155 2.409534 1.383004 0.000000 15 H 3.885724 3.395632 2.136472 1.090577 0.000000 16 H 3.424279 2.164532 1.087153 2.154311 2.470915 17 N 2.456453 1.430526 2.457622 3.717227 4.591504 18 O 3.581134 2.308527 2.740842 4.122287 4.779381 19 O 2.740400 2.308950 3.582531 4.717795 5.677932 20 H 1.087107 2.161733 3.423148 3.882154 4.972701 21 H 2.129076 3.392340 3.890764 3.419364 4.328027 22 H 4.568211 4.798204 3.998789 2.622528 2.379963 23 H 4.152439 5.193578 5.224148 4.227211 4.729534 24 C 6.619673 7.516129 7.264184 6.038789 6.153629 25 C 7.990724 8.838100 8.493599 7.215468 7.193014 26 H 8.667488 9.578691 9.311329 8.073198 8.098165 27 H 6.279939 7.298687 7.229065 6.120661 6.400400 28 H 6.611596 7.043786 6.347333 5.021792 4.716432 29 H 8.888798 9.362272 8.620583 7.252344 6.822380 30 H 11.891746 12.506142 11.843946 10.465738 10.068420 31 H 10.930555 11.532139 10.875422 9.506711 9.126206 32 H 10.748006 11.215370 10.429861 9.047595 8.543885 33 O 4.518623 5.314016 5.148989 4.121450 4.459089 34 H 5.212504 6.124837 6.064782 5.072562 5.422703 35 H 4.283908 4.747464 4.236569 3.034469 3.146711 36 O 5.098788 5.514082 5.032045 3.984117 4.024572 37 H 5.843972 6.366297 5.901395 4.776775 4.761734 16 17 18 19 20 16 H 0.000000 17 N 2.677202 0.000000 18 O 2.435509 1.245815 0.000000 19 O 3.916395 1.245830 2.177785 0.000000 20 H 4.315818 2.672517 3.911725 2.431094 0.000000 21 H 4.977737 4.583652 5.672424 4.766753 2.458139 22 H 4.687234 6.202694 6.727107 7.043016 5.532473 23 H 6.252818 6.531536 7.496495 6.872970 4.621267 24 C 8.179197 8.905571 9.765756 9.348430 7.149414 25 C 9.355555 10.239257 11.057344 10.718008 8.538847 26 H 10.194347 10.952910 11.810162 11.365008 9.138069 27 H 8.202256 8.632199 9.572638 8.955846 6.681516 28 H 7.012662 8.438306 9.013152 9.180594 7.433751 29 H 9.239470 10.776391 11.336200 11.519124 9.680388 30 H 12.502129 13.936206 14.564722 14.599328 12.584295 31 H 11.537779 12.955305 13.582105 13.621197 11.631823 32 H 11.006539 12.636223 13.169210 13.395306 11.536905 33 O 6.068340 6.635847 7.473950 7.100554 5.106547 34 H 7.002811 7.406911 8.301495 7.767517 5.663865 35 H 5.050719 6.131625 6.797131 6.824107 5.122036 36 O 5.751285 6.797975 7.416682 7.458149 5.855177 37 H 6.642113 7.679765 8.336283 8.300951 6.552958 21 22 23 24 25 21 H 0.000000 22 H 3.799198 0.000000 23 H 2.165451 3.072330 0.000000 24 C 4.713807 3.938626 2.578988 0.000000 25 C 6.107672 4.917418 3.971087 1.394637 0.000000 26 H 6.733669 5.889224 4.653776 2.166760 1.089886 27 H 4.294225 4.394285 2.320356 1.091106 2.147329 28 H 5.338035 2.521443 3.794647 3.395131 3.875047 29 H 7.424668 4.640975 5.525120 3.878951 3.419464 30 H 10.185930 7.872090 8.067643 5.647141 4.374034 31 H 9.259842 6.886049 7.188990 5.046992 4.029546 32 H 9.233889 6.469556 7.230500 5.053622 4.034373 33 O 3.033078 2.768087 2.080717 3.581602 4.746919 34 H 3.535910 3.618267 2.340514 3.468644 4.539911 35 H 3.278611 1.883127 2.532406 3.395387 4.476756 36 O 4.188831 3.097785 3.456978 3.750644 4.606213 37 H 4.653890 3.414890 3.482362 3.110762 3.787006 26 27 28 29 30 26 H 0.000000 27 H 2.483699 0.000000 28 H 4.964841 4.304039 0.000000 29 H 4.317308 4.970016 2.453397 0.000000 30 H 4.445898 6.521007 5.973442 3.634238 0.000000 31 H 4.467761 6.039774 4.670561 2.339584 1.791903 32 H 4.474878 6.049221 4.675871 2.341783 1.791796 33 O 5.664583 3.852186 2.828476 5.003613 8.123342 34 H 5.395263 3.722049 3.125548 4.983963 7.886167 35 H 5.216778 3.471478 3.764941 5.403627 8.032347 36 O 5.135526 3.688712 4.751360 5.937973 8.071859 37 H 4.250830 3.117624 4.549348 5.387207 7.230760 31 32 33 34 35 31 H 0.000000 32 H 1.798008 0.000000 33 O 6.858246 7.142587 0.000000 34 H 6.585048 7.091368 0.967228 0.000000 35 H 7.382560 6.817759 3.523337 4.221104 0.000000 36 O 7.718739 6.927767 4.790965 5.393045 1.360338 37 H 6.988407 6.189271 4.876639 5.344310 1.851384 36 37 36 O 0.000000 37 H 0.966599 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988836 -0.972052 -0.502557 2 8 0 -6.259537 -0.126359 0.390765 3 6 0 -4.923744 0.061528 0.155149 4 6 0 -4.215177 -0.521114 -0.906865 5 6 0 -2.847761 -0.257637 -1.051496 6 6 0 -2.161028 0.578969 -0.162380 7 6 0 -0.674926 0.854716 -0.323054 8 6 0 0.175522 -0.375099 -0.061414 9 6 0 1.628109 -0.239990 -0.112102 10 6 0 2.314105 0.966071 0.207698 11 6 0 3.696346 1.033209 0.245569 12 6 0 4.457982 -0.115539 -0.041322 13 6 0 3.818356 -1.327918 -0.366308 14 6 0 2.436613 -1.377428 -0.398476 15 1 0 1.947057 -2.317769 -0.654312 16 1 0 4.414781 -2.208057 -0.593318 17 7 0 5.886625 -0.049157 -0.010019 18 8 0 6.545676 -1.074442 -0.267890 19 8 0 6.436582 1.031646 0.275469 20 1 0 4.201725 1.964361 0.489188 21 1 0 1.746260 1.868260 0.426731 22 1 0 -0.167983 -1.226569 -0.664880 23 1 0 -0.407691 1.647983 0.392808 24 6 0 -2.890912 1.158307 0.887794 25 6 0 -4.252410 0.905528 1.053440 26 1 0 -4.811035 1.360590 1.871185 27 1 0 -2.386666 1.822202 1.591706 28 1 0 -2.313782 -0.713311 -1.885449 29 1 0 -4.708935 -1.174707 -1.621806 30 1 0 -8.018093 -0.977427 -0.132429 31 1 0 -6.968631 -0.575814 -1.528228 32 1 0 -6.589273 -1.996531 -0.493585 33 8 0 -0.386306 1.345035 -1.665626 34 1 0 -0.961384 2.104052 -1.835068 35 1 0 -0.092872 -0.746554 1.154490 36 8 0 -0.364207 -1.147771 2.425679 37 1 0 -1.300958 -0.940799 2.543885 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0578839 0.0961028 0.0955500 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5008295135 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003702 0.000008 0.000027 Ang= 0.42 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1477. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1389 944. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 233. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2757 2630. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869233 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0062 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 -0.000000643 -0.000000252 0.000000217 2 8 0.000003351 -0.000002137 0.000001696 3 6 -0.000003149 0.000000306 -0.000002994 4 6 -0.000002168 -0.000000243 -0.000000152 5 6 -0.000001435 -0.000007272 0.000003136 6 6 0.000006129 -0.000006141 -0.000017069 7 6 -0.000001901 0.000002260 0.000006688 8 6 -0.000003445 -0.000006986 -0.000003489 9 6 0.000003868 -0.000005796 0.000009173 10 6 0.000000003 -0.000001003 0.000005683 11 6 0.000000706 0.000000224 -0.000002519 12 6 -0.000000448 0.000000522 0.000000807 13 6 -0.000000054 0.000000421 -0.000000166 14 6 0.000000453 0.000001704 -0.000002776 15 1 0.000000498 -0.000001178 0.000002575 16 1 0.000000170 -0.000000890 0.000002270 17 7 -0.000000236 0.000000226 -0.000000569 18 8 0.000001632 0.000000876 0.000001839 19 8 -0.000000972 0.000001010 -0.000001572 20 1 -0.000000263 0.000001478 -0.000001972 21 1 -0.000000809 0.000001301 -0.000004780 22 1 0.000004952 0.000003848 -0.000003368 23 1 0.000010124 0.000003154 -0.000000820 24 6 -0.000002054 0.000002341 0.000005491 25 6 0.000003100 0.000003674 -0.000000030 26 1 0.000000003 0.000002410 -0.000001302 27 1 -0.000001151 0.000002187 -0.000002180 28 1 -0.000003878 -0.000002895 0.000000880 29 1 0.000000593 -0.000002832 0.000001475 30 1 0.000000135 -0.000000579 0.000000895 31 1 0.000000331 -0.000002355 -0.000000165 32 1 0.000000005 -0.000002031 0.000002561 33 8 -0.000008270 0.000001057 -0.000001888 34 1 -0.000001806 -0.000001775 -0.000004877 35 1 0.000004076 -0.000005128 0.000006910 36 8 -0.000003284 0.000009214 0.000002635 37 1 -0.000004165 0.000011276 -0.000002246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017069 RMS 0.000003780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034159 RMS 0.000005689 Search for a saddle point. Step number 48 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 40 41 42 43 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06059 0.00048 0.00230 0.00359 0.00437 Eigenvalues --- 0.00470 0.00499 0.00827 0.01357 0.01443 Eigenvalues --- 0.01609 0.01704 0.01755 0.01798 0.01837 Eigenvalues --- 0.01995 0.02042 0.02085 0.02145 0.02286 Eigenvalues --- 0.02292 0.02394 0.02397 0.02507 0.02726 Eigenvalues --- 0.02790 0.02809 0.02857 0.03223 0.04218 Eigenvalues --- 0.04620 0.05162 0.05426 0.06459 0.06703 Eigenvalues --- 0.07603 0.07966 0.08309 0.08406 0.09690 Eigenvalues --- 0.10786 0.10797 0.11078 0.11345 0.11415 Eigenvalues --- 0.11728 0.11777 0.12400 0.12454 0.12560 Eigenvalues --- 0.13048 0.14991 0.15786 0.16834 0.17320 Eigenvalues --- 0.17780 0.18081 0.18114 0.18413 0.18842 Eigenvalues --- 0.19420 0.19797 0.21033 0.21713 0.21878 Eigenvalues --- 0.22142 0.24132 0.25569 0.27966 0.29323 Eigenvalues --- 0.32097 0.32684 0.32994 0.33155 0.33913 Eigenvalues --- 0.34034 0.34272 0.34550 0.35488 0.35679 Eigenvalues --- 0.35740 0.35852 0.36105 0.36482 0.36518 Eigenvalues --- 0.36714 0.36789 0.37427 0.39427 0.40392 Eigenvalues --- 0.41138 0.41960 0.44199 0.44872 0.45248 Eigenvalues --- 0.45921 0.46422 0.49080 0.49873 0.50495 Eigenvalues --- 0.51795 0.52328 0.52354 0.52579 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 D33 1 0.82521 -0.52127 0.06720 0.05810 0.05714 D39 D36 A30 R16 D35 1 0.05594 0.05103 0.05007 -0.04608 -0.04602 RFO step: Lambda0=9.092392429D-10 Lambda=-2.83685256D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00256355 RMS(Int)= 0.00000588 Iteration 2 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00000 0.00000 0.00001 0.00001 2.70245 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 R4 2.07809 0.00000 0.00000 -0.00000 -0.00000 2.07809 R5 2.58772 -0.00000 0.00000 -0.00002 -0.00002 2.58771 R6 2.65196 -0.00000 0.00000 -0.00002 -0.00002 2.65194 R7 2.65233 0.00000 0.00000 0.00002 0.00002 2.65234 R8 2.64573 0.00000 0.00000 0.00001 0.00001 2.64573 R9 2.05461 -0.00000 0.00000 -0.00000 -0.00000 2.05461 R10 2.64699 0.00000 0.00000 -0.00000 -0.00000 2.64699 R11 2.05993 -0.00000 0.00000 -0.00002 -0.00002 2.05991 R12 2.87235 0.00000 0.00000 0.00005 0.00005 2.87241 R13 2.65318 0.00001 0.00000 0.00005 0.00005 2.65323 R14 2.86850 -0.00000 0.00000 0.00004 0.00004 2.86854 R15 2.08140 0.00000 0.00000 0.00001 0.00001 2.08141 R16 2.75551 0.00000 0.00000 -0.00003 -0.00003 2.75548 R17 2.75850 0.00000 0.00000 0.00000 0.00000 2.75850 R18 2.07626 -0.00000 0.00000 -0.00001 -0.00001 2.07625 R19 2.45551 -0.00000 0.00000 0.00010 0.00010 2.45561 R20 2.69075 -0.00000 0.00000 0.00003 0.00003 2.69078 R21 2.69208 0.00000 0.00000 -0.00000 -0.00000 2.69208 R22 2.61611 -0.00000 0.00000 -0.00002 -0.00002 2.61610 R23 2.05656 -0.00000 0.00000 0.00001 0.00001 2.05658 R24 2.66044 -0.00000 0.00000 0.00001 0.00001 2.66044 R25 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66217 0.00000 0.00000 -0.00001 -0.00001 2.66216 R27 2.70330 0.00000 0.00000 -0.00001 -0.00001 2.70329 R28 2.61350 0.00000 0.00000 0.00001 0.00001 2.61351 R29 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06089 -0.00000 0.00000 -0.00000 -0.00000 2.06089 R31 2.35425 -0.00000 0.00000 -0.00000 -0.00000 2.35425 R32 2.35428 -0.00000 0.00000 0.00001 0.00001 2.35428 R33 3.93199 -0.00000 0.00000 -0.00010 -0.00010 3.93189 R34 2.63548 -0.00000 0.00000 -0.00001 -0.00001 2.63547 R35 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06189 R36 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05958 R37 1.82780 0.00000 0.00000 0.00001 0.00001 1.82780 R38 2.57067 -0.00001 0.00000 -0.00033 -0.00033 2.57033 R39 1.82661 0.00000 0.00000 0.00001 0.00001 1.82662 A1 1.84565 0.00000 0.00000 0.00000 0.00000 1.84565 A2 1.93924 -0.00000 0.00000 -0.00002 -0.00002 1.93922 A3 1.93964 0.00000 0.00000 0.00000 0.00000 1.93964 A4 1.91204 -0.00000 0.00000 0.00001 0.00001 1.91204 A5 1.91194 -0.00000 0.00000 -0.00001 -0.00001 1.91194 A6 1.91410 0.00000 0.00000 0.00001 0.00001 1.91411 A7 2.06137 -0.00000 0.00000 0.00000 0.00000 2.06137 A8 2.17217 0.00000 0.00000 0.00002 0.00002 2.17219 A9 2.02525 -0.00000 0.00000 -0.00000 -0.00000 2.02525 A10 2.08575 0.00000 0.00000 -0.00002 -0.00002 2.08574 A11 2.08654 0.00000 0.00000 0.00001 0.00001 2.08655 A12 2.11520 -0.00000 0.00000 0.00002 0.00002 2.11522 A13 2.08145 -0.00000 0.00000 -0.00003 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0.00000 0.00231 0.00231 -2.70898 D45 2.78991 0.00000 0.00000 0.00219 0.00219 2.79210 D46 -0.43437 0.00000 0.00000 0.00222 0.00222 -0.43215 D47 -1.55342 0.00001 0.00000 0.00331 0.00331 -1.55012 D48 1.50548 0.00002 0.00000 0.00333 0.00333 1.50882 D49 0.60190 -0.00001 0.00000 -0.00921 -0.00922 0.59268 D50 2.80939 -0.00001 0.00000 -0.00968 -0.00968 2.79970 D51 -1.43702 0.00001 0.00000 -0.00913 -0.00913 -1.44615 D52 3.05644 0.00000 0.00000 0.00001 0.00001 3.05645 D53 -0.08930 0.00000 0.00000 0.00015 0.00015 -0.08915 D54 -0.00495 0.00000 0.00000 -0.00002 -0.00002 -0.00496 D55 3.13250 -0.00000 0.00000 0.00012 0.00012 3.13262 D56 -3.06033 -0.00000 0.00000 -0.00003 -0.00003 -3.06036 D57 0.08428 -0.00000 0.00000 0.00004 0.00004 0.08432 D58 0.00404 -0.00000 0.00000 -0.00001 -0.00001 0.00403 D59 -3.13454 0.00000 0.00000 0.00006 0.00006 -3.13447 D60 0.00270 0.00000 0.00000 0.00001 0.00001 0.00272 D61 3.13856 -0.00000 0.00000 0.00012 0.00012 3.13868 D62 -3.13479 0.00000 0.00000 -0.00013 -0.00013 -3.13492 D63 0.00107 0.00000 0.00000 -0.00002 -0.00002 0.00104 D64 0.00068 -0.00000 0.00000 0.00002 0.00002 0.00070 D65 3.13609 -0.00000 0.00000 0.00002 0.00002 3.13610 D66 -3.13525 0.00000 0.00000 -0.00008 -0.00008 -3.13533 D67 0.00016 -0.00000 0.00000 -0.00009 -0.00009 0.00007 D68 -0.00157 -0.00000 0.00000 -0.00005 -0.00005 -0.00162 D69 3.13401 -0.00000 0.00000 -0.00012 -0.00012 3.13389 D70 -3.13698 0.00000 0.00000 -0.00004 -0.00004 -3.13702 D71 -0.00140 0.00000 0.00000 -0.00011 -0.00011 -0.00151 D72 -3.14016 0.00000 0.00000 -0.00011 -0.00011 -3.14027 D73 0.00258 0.00000 0.00000 -0.00010 -0.00010 0.00248 D74 -0.00473 -0.00000 0.00000 -0.00011 -0.00011 -0.00485 D75 3.13801 -0.00000 0.00000 -0.00010 -0.00010 3.13791 D76 -0.00089 0.00000 0.00000 0.00004 0.00004 -0.00085 D77 3.13767 -0.00000 0.00000 -0.00003 -0.00003 3.13764 D78 -3.13639 0.00000 0.00000 0.00011 0.00011 -3.13628 D79 0.00217 -0.00000 0.00000 0.00004 0.00004 0.00221 D80 -2.11824 0.00000 0.00000 -0.00010 -0.00010 -2.11834 D81 -0.00601 -0.00000 0.00000 -0.00003 -0.00003 -0.00604 D82 -3.14053 -0.00000 0.00000 0.00003 0.00003 -3.14050 D83 3.13456 -0.00000 0.00000 -0.00021 -0.00021 3.13435 D84 0.00003 -0.00000 0.00000 -0.00014 -0.00014 -0.00011 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.021899 0.001800 NO RMS Displacement 0.002563 0.001200 NO Predicted change in Energy=-1.413881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977513 -0.997368 -0.693787 2 8 0 -6.256222 -0.368320 0.368828 3 6 0 -4.926667 -0.102445 0.177190 4 6 0 -4.216972 -0.406640 -0.994635 5 6 0 -2.856384 -0.087837 -1.080301 6 6 0 -2.177689 0.533166 -0.024004 7 6 0 -0.698833 0.870258 -0.122955 8 6 0 0.177988 -0.368363 -0.157903 9 6 0 1.627151 -0.194552 -0.181295 10 6 0 2.292255 0.916925 0.410093 11 6 0 3.673190 1.002449 0.457108 12 6 0 4.454588 -0.030503 -0.094672 13 6 0 3.835940 -1.145897 -0.692804 14 6 0 2.455196 -1.215630 -0.730110 15 1 0 1.981890 -2.079718 -1.197755 16 1 0 4.447432 -1.935302 -1.122713 17 7 0 5.881875 0.056787 -0.054390 18 8 0 6.558535 -0.865220 -0.548443 19 8 0 6.413112 1.051750 0.474699 20 1 0 4.162386 1.860786 0.910698 21 1 0 1.708850 1.730245 0.837335 22 1 0 -0.153834 -1.063135 -0.941699 23 1 0 -0.440443 1.481303 0.756261 24 6 0 -2.908763 0.836455 1.135670 25 6 0 -4.263421 0.523230 1.244249 26 1 0 -4.823043 0.763463 2.148108 27 1 0 -2.410976 1.328909 1.972458 28 1 0 -2.321627 -0.325424 -1.999984 29 1 0 -4.704618 -0.886132 -1.839864 30 1 0 -8.002981 -1.110284 -0.330391 31 1 0 -6.974451 -0.372549 -1.598773 32 1 0 -6.558366 -1.987173 -0.925931 33 8 0 -0.432640 1.664784 -1.316284 34 1 0 -1.024021 2.430034 -1.302173 35 1 0 -0.072669 -1.016896 0.939894 36 8 0 -0.326087 -1.706032 2.084844 37 1 0 -1.263648 -1.543981 2.255264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430074 0.000000 3 C 2.401137 1.369355 0.000000 4 C 2.839023 2.453373 1.403344 0.000000 5 C 4.237964 3.706419 2.422306 1.400062 0.000000 6 C 5.082268 4.195405 2.828667 2.446228 1.400726 7 C 6.575386 5.714936 4.348657 3.842863 2.547447 8 C 7.203055 6.455734 5.122548 4.474065 3.183854 9 C 8.657217 7.904455 6.564261 5.904260 4.574023 10 C 9.529516 8.644653 7.294257 6.789339 5.453376 11 C 10.897766 10.023973 8.675061 8.145413 6.796152 12 C 11.488546 10.726155 9.385469 8.726246 7.377335 13 C 10.814473 10.177594 8.867297 8.092404 6.786520 14 C 9.435303 8.821247 7.520257 6.726237 5.441271 15 H 9.038604 8.558596 7.316299 6.423888 5.233573 16 H 11.471402 10.920089 9.639649 8.799154 7.533967 17 N 12.918356 12.152910 10.812194 10.153105 8.799464 18 O 13.537473 12.857150 11.533353 10.794487 9.461918 19 O 13.596804 12.749111 11.402248 10.829799 9.467853 20 H 11.612096 10.668174 9.327550 8.887360 7.551446 21 H 9.232394 8.250203 6.915535 6.560317 5.274856 22 H 6.828498 6.280079 4.995475 4.116173 2.876490 23 H 7.140009 6.115104 4.792680 4.570792 3.416420 24 C 4.823333 3.639370 2.423252 2.791934 2.401580 25 C 3.665309 2.352122 1.403559 2.424751 2.785083 26 H 3.977265 2.549662 2.155239 3.407829 3.874930 27 H 5.776996 4.498681 3.405945 3.882962 3.394833 28 H 4.882103 4.592837 3.402357 2.147011 1.090060 29 H 2.547924 2.748440 2.175311 1.087255 2.151785 30 H 1.093797 2.022519 3.276750 3.907710 5.300493 31 H 1.099731 2.094594 2.724045 2.823089 4.160330 32 H 1.099677 2.094845 2.726082 2.825762 4.163650 33 O 7.092948 6.394312 5.054684 4.326133 3.000317 34 H 6.896469 6.164329 4.881865 4.282083 3.121931 35 H 7.095503 6.243644 4.997922 4.614115 3.562780 36 O 7.243235 6.316698 5.232205 5.129385 4.363381 37 H 6.453211 5.465036 4.451306 4.536244 3.972802 6 7 8 9 10 6 C 0.000000 7 C 1.520013 0.000000 8 C 2.525846 1.517966 0.000000 9 C 3.877000 2.558794 1.459737 0.000000 10 C 4.507340 3.038573 2.538644 1.423898 0.000000 11 C 5.889354 4.412316 3.804445 2.454922 1.384379 12 C 6.656562 5.231627 4.290392 2.833516 2.414144 13 C 6.279354 4.995376 3.777737 2.458749 2.802602 14 C 5.002049 3.829813 2.496189 1.424590 2.423717 15 H 5.050441 4.128418 2.695198 2.170916 3.414875 16 H 7.154909 5.945985 4.649120 3.445354 3.889664 17 N 8.073688 6.631150 5.720646 4.264029 3.720343 18 O 8.862964 7.474110 6.411768 4.990304 4.721862 19 O 8.620876 7.139320 6.426016 4.988889 4.123568 20 H 6.544677 5.067646 4.688971 3.441552 2.153803 21 H 4.156933 2.731057 2.781761 2.179249 1.088295 22 H 2.736116 2.169188 1.098704 2.122395 3.425103 23 H 2.127393 1.101436 2.153930 2.821781 2.811760 24 C 1.404029 2.543437 3.557098 4.834448 5.252002 25 C 2.441074 3.833532 4.742054 6.102969 6.620250 26 H 3.430598 4.709378 5.622190 6.924516 7.326098 27 H 2.161825 2.744548 3.757911 4.823490 4.973037 28 H 2.159257 2.754334 3.105348 4.349438 5.351618 29 H 3.420105 4.698829 5.190079 6.581826 7.567665 30 H 6.060431 7.570743 8.216352 9.674722 10.519020 31 H 5.129243 6.565515 7.296129 8.719431 9.569228 32 H 5.133801 6.568395 6.970572 8.412531 9.410220 33 O 2.448621 1.458137 2.418347 2.998012 3.311303 34 H 2.561791 1.982222 3.253491 3.895322 4.027287 35 H 2.786198 2.254568 1.299454 2.196065 3.100519 36 O 3.590220 3.413296 2.659579 3.351880 4.066991 37 H 3.216376 3.435621 3.046927 4.014287 4.701613 11 12 13 14 15 11 C 0.000000 12 C 1.407846 0.000000 13 C 2.442166 1.408755 0.000000 14 C 2.795151 2.409539 1.383008 0.000000 15 H 3.885719 3.395631 2.136468 1.090576 0.000000 16 H 3.424276 2.164528 1.087155 2.154314 2.470907 17 N 2.456460 1.430521 2.457614 3.717226 4.591494 18 O 3.581136 2.308518 2.740829 4.122279 4.779361 19 O 2.740422 2.308954 3.582531 4.717805 5.677933 20 H 1.087107 2.161741 3.423146 3.882150 4.972696 21 H 2.129059 3.392336 3.890762 3.419371 4.328043 22 H 4.568305 4.798056 3.998387 2.622034 2.379143 23 H 4.152201 5.193358 5.223928 4.226993 4.729349 24 C 6.618920 7.515603 7.263887 6.038563 6.153651 25 C 7.989934 8.837591 8.493398 7.215369 7.193235 26 H 8.666174 9.577833 9.310984 8.073024 8.098493 27 H 6.278530 7.297739 7.228571 6.120308 6.400488 28 H 6.613500 7.045161 6.348034 5.022259 4.716077 29 H 8.889909 9.363165 8.621158 7.252796 6.822488 30 H 11.891878 12.506499 11.844520 10.466343 10.069249 31 H 10.931126 11.532660 10.875817 9.507029 9.126406 32 H 10.748739 11.216270 10.430901 9.048642 8.545082 33 O 4.521222 5.315199 5.148732 4.120678 4.457051 34 H 5.215061 6.125966 6.064473 5.071792 5.420725 35 H 4.282790 4.747563 4.237873 3.036200 3.149658 36 O 5.097020 5.514757 5.035032 3.987480 4.030119 37 H 5.838668 6.364828 5.903844 4.780175 4.769054 16 17 18 19 20 16 H 0.000000 17 N 2.677192 0.000000 18 O 2.435491 1.245815 0.000000 19 O 3.916390 1.245833 2.177784 0.000000 20 H 4.315820 2.672536 3.911743 2.431132 0.000000 21 H 4.977736 4.583641 5.672412 4.766753 2.458101 22 H 4.686693 6.202525 6.726791 7.042990 5.532671 23 H 6.252604 6.531317 7.496274 6.872773 4.621027 24 C 8.179030 8.905023 9.765330 9.347758 7.148497 25 C 9.355525 10.238704 11.056956 10.717271 8.537830 26 H 10.194279 10.951970 11.809501 11.363740 9.136369 27 H 8.202007 8.631209 9.571900 8.954587 6.679769 28 H 7.012951 8.439720 9.014191 9.182393 7.435995 29 H 9.239864 10.777330 11.336967 11.520265 9.681679 30 H 12.502848 13.936551 14.565210 14.599531 12.584265 31 H 11.538121 12.955869 13.582622 13.621848 11.632470 32 H 11.007680 12.637126 13.170208 13.396122 11.537527 33 O 6.067388 6.637103 7.474426 7.102659 5.110003 34 H 7.001797 7.408148 8.301925 7.769678 5.667421 35 H 5.052636 6.131720 6.797869 6.823566 5.120312 36 O 5.755647 6.798724 7.418840 7.457529 5.852111 37 H 6.646826 7.678246 8.337148 8.297040 6.545391 21 22 23 24 25 21 H 0.000000 22 H 3.799674 0.000000 23 H 2.165181 3.072357 0.000000 24 C 4.712772 3.938723 2.579221 0.000000 25 C 6.106594 4.917686 3.971297 1.394632 0.000000 26 H 6.731896 5.889388 4.654000 2.166755 1.089885 27 H 4.292149 4.394186 2.320637 1.091108 2.147315 28 H 5.340496 2.522601 3.794734 3.395147 3.875026 29 H 7.425994 4.641946 5.525197 3.878944 3.419460 30 H 10.185865 7.873057 8.067782 5.647140 4.374033 31 H 9.260458 6.886906 7.188616 5.046651 4.029252 32 H 9.234456 6.470868 7.231119 5.053977 4.034672 33 O 3.037818 2.767597 2.080665 3.581814 4.747037 34 H 3.540591 3.617927 2.340471 3.469125 4.540251 35 H 3.275837 1.883910 2.531793 3.393621 4.475156 36 O 4.183928 3.098862 3.455042 3.746382 4.602044 37 H 4.644009 3.418110 3.475201 3.102639 3.780761 26 27 28 29 30 26 H 0.000000 27 H 2.483677 0.000000 28 H 4.964819 4.304079 0.000000 29 H 4.317304 4.970010 2.453299 0.000000 30 H 4.445885 6.520989 5.973385 3.634275 0.000000 31 H 4.467460 6.039367 4.670327 2.339665 1.791904 32 H 4.475161 6.049620 4.675998 2.341783 1.791791 33 O 5.664806 3.852589 2.827834 5.003109 8.122995 34 H 5.395782 3.722812 3.124623 4.983258 7.885689 35 H 5.214932 3.469389 3.765479 5.403620 8.031948 36 O 5.130791 3.683783 4.751219 5.936927 8.069880 37 H 4.243239 3.106418 4.550972 5.389167 7.231343 31 32 33 34 35 31 H 0.000000 32 H 1.798014 0.000000 33 O 6.857537 7.142387 0.000000 34 H 6.584076 7.090998 0.967231 0.000000 35 H 7.382046 6.818138 3.522971 4.220575 0.000000 36 O 7.716731 6.927128 4.789721 5.391293 1.360162 37 H 6.988499 6.192775 4.872649 5.339061 1.851067 36 37 36 O 0.000000 37 H 0.966604 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989162 -0.977734 -0.489700 2 8 0 -6.259217 -0.122015 0.393497 3 6 0 -4.923550 0.062995 0.154963 4 6 0 -4.215523 -0.532350 -0.900327 5 6 0 -2.848158 -0.270712 -1.048763 6 6 0 -2.160943 0.576490 -0.170118 7 6 0 -0.674895 0.850309 -0.334814 8 6 0 0.175713 -0.376044 -0.057785 9 6 0 1.628309 -0.241455 -0.109575 10 6 0 2.314247 0.967767 0.198254 11 6 0 3.696470 1.035317 0.235686 12 6 0 4.458191 -0.116223 -0.039574 13 6 0 3.818644 -1.331795 -0.352555 14 6 0 2.436903 -1.381667 -0.384433 15 1 0 1.947424 -2.324523 -0.630988 16 1 0 4.415129 -2.214119 -0.570760 17 7 0 5.886821 -0.049508 -0.008674 18 8 0 6.545928 -1.077339 -0.256052 19 8 0 6.436724 1.034125 0.265998 20 1 0 4.201774 1.968853 0.470166 21 1 0 1.746359 1.872076 0.408285 22 1 0 -0.167413 -1.234849 -0.650972 23 1 0 -0.407353 1.652715 0.370683 24 6 0 -2.890312 1.168400 0.873415 25 6 0 -4.251727 0.917659 1.042758 26 1 0 -4.809941 1.382531 1.855249 27 1 0 -2.385754 1.840807 1.568977 28 1 0 -2.314681 -0.736405 -1.877474 29 1 0 -4.709632 -1.194453 -1.607150 30 1 0 -8.018303 -0.978360 -0.119214 31 1 0 -6.969105 -0.593452 -1.519910 32 1 0 -6.590040 -2.002214 -0.468933 33 8 0 -0.386974 1.323458 -1.683664 34 1 0 -0.962117 2.080263 -1.862531 35 1 0 -0.093192 -0.731334 1.162886 36 8 0 -0.365912 -1.114398 2.439180 37 1 0 -1.300549 -0.897379 2.556144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0581977 0.0960921 0.0955570 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5204686771 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999982 0.006081 0.000001 0.000007 Ang= 0.70 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25631787. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2410. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1974 445. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2410. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 2389 2167. Error on total polarization charges = 0.02726 SCF Done: E(RB3LYP) = -1012.24869525 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0062 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 0.000000683 -0.000002383 0.000001871 2 8 -0.000002104 0.000002481 -0.000000876 3 6 0.000001226 0.000000367 0.000001054 4 6 0.000000879 -0.000002586 0.000001615 5 6 0.000004397 -0.000003611 -0.000002066 6 6 -0.000002299 0.000003728 0.000011384 7 6 -0.000010708 0.000027845 -0.000006169 8 6 0.000011131 -0.000008959 0.000006006 9 6 0.000008549 0.000001261 -0.000008762 10 6 -0.000003858 -0.000000527 -0.000010106 11 6 0.000002381 0.000000420 -0.000000957 12 6 -0.000002918 0.000000807 0.000000264 13 6 0.000000555 -0.000000847 0.000002505 14 6 0.000000412 -0.000001278 0.000007111 15 1 0.000000317 -0.000001293 0.000003339 16 1 0.000000626 -0.000001345 0.000002893 17 7 0.000004441 0.000001374 0.000000735 18 8 -0.000003942 -0.000001516 0.000003225 19 8 -0.000000061 0.000001946 -0.000003694 20 1 -0.000000012 0.000001914 -0.000002959 21 1 -0.000001232 0.000003427 -0.000002279 22 1 -0.000011076 -0.000003308 0.000004134 23 1 -0.000007597 -0.000011701 -0.000000592 24 6 -0.000006056 0.000015035 -0.000008606 25 6 -0.000001823 0.000000249 -0.000001101 26 1 0.000000065 0.000002593 -0.000001163 27 1 0.000001211 -0.000000688 -0.000000798 28 1 0.000005276 -0.000003880 0.000002625 29 1 -0.000000403 -0.000003451 0.000000436 30 1 0.000000129 -0.000001529 0.000001736 31 1 -0.000000372 -0.000003258 0.000000797 32 1 0.000000871 -0.000001394 0.000003058 33 8 0.000012793 0.000000354 -0.000003505 34 1 -0.000004775 -0.000008529 0.000001178 35 1 -0.000010709 0.000017923 0.000007258 36 8 0.000010455 -0.000015331 -0.000016363 37 1 0.000003549 -0.000004312 0.000006772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027845 RMS 0.000006073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078584 RMS 0.000009234 Search for a saddle point. Step number 49 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06059 -0.00044 0.00105 0.00322 0.00412 Eigenvalues --- 0.00438 0.00566 0.00816 0.01358 0.01445 Eigenvalues --- 0.01609 0.01704 0.01755 0.01798 0.01837 Eigenvalues --- 0.01996 0.02040 0.02088 0.02146 0.02288 Eigenvalues --- 0.02307 0.02394 0.02422 0.02516 0.02725 Eigenvalues --- 0.02790 0.02809 0.02857 0.03223 0.04219 Eigenvalues --- 0.04684 0.05110 0.05445 0.06490 0.06719 Eigenvalues --- 0.07605 0.07979 0.08309 0.08406 0.09699 Eigenvalues --- 0.10786 0.10797 0.11078 0.11345 0.11419 Eigenvalues --- 0.11729 0.11781 0.12406 0.12457 0.12560 Eigenvalues --- 0.13067 0.14997 0.15832 0.16828 0.17321 Eigenvalues --- 0.17786 0.18081 0.18114 0.18413 0.18842 Eigenvalues --- 0.19420 0.19798 0.21034 0.21711 0.21877 Eigenvalues --- 0.22145 0.24138 0.25571 0.27967 0.29325 Eigenvalues --- 0.32097 0.32684 0.32994 0.33155 0.33913 Eigenvalues --- 0.34037 0.34273 0.34550 0.35488 0.35679 Eigenvalues --- 0.35740 0.35852 0.36105 0.36482 0.36517 Eigenvalues --- 0.36713 0.36789 0.37426 0.39427 0.40393 Eigenvalues --- 0.41137 0.41960 0.44199 0.44873 0.45247 Eigenvalues --- 0.45919 0.46422 0.49081 0.49873 0.50507 Eigenvalues --- 0.51795 0.52328 0.52352 0.52579 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 D33 1 0.82508 -0.52177 0.06698 0.05761 0.05703 D39 D36 A30 R16 D35 1 0.05518 0.05034 0.04932 -0.04653 -0.04596 RFO step: Lambda0=1.334009465D-10 Lambda=-4.44000679D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02945789 RMS(Int)= 0.02958130 Iteration 2 RMS(Cart)= 0.02538848 RMS(Int)= 0.00477927 Iteration 3 RMS(Cart)= 0.00494433 RMS(Int)= 0.00010736 Iteration 4 RMS(Cart)= 0.00009474 RMS(Int)= 0.00004117 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70245 -0.00000 0.00000 0.00006 0.00006 2.70251 R2 2.06698 0.00000 0.00000 -0.00000 -0.00000 2.06697 R3 2.07819 -0.00000 0.00000 -0.00010 -0.00010 2.07809 R4 2.07809 -0.00000 0.00000 0.00000 0.00000 2.07809 R5 2.58771 0.00000 0.00000 -0.00020 -0.00020 2.58751 R6 2.65194 0.00000 0.00000 0.00025 0.00025 2.65218 R7 2.65234 -0.00000 0.00000 -0.00013 -0.00013 2.65221 R8 2.64573 0.00000 0.00000 -0.00018 -0.00018 2.64556 R9 2.05461 0.00000 0.00000 0.00006 0.00006 2.05467 R10 2.64699 -0.00000 0.00000 -0.00007 -0.00007 2.64692 R11 2.05991 0.00000 0.00000 -0.00012 -0.00012 2.05979 R12 2.87241 -0.00000 0.00000 -0.00009 -0.00009 2.87232 R13 2.65323 -0.00000 0.00000 0.00027 0.00027 2.65350 R14 2.86854 0.00002 0.00000 0.00057 0.00057 2.86910 R15 2.08141 -0.00001 0.00000 -0.00029 -0.00029 2.08113 R16 2.75548 -0.00000 0.00000 0.00078 0.00078 2.75626 R17 2.75850 0.00001 0.00000 0.00038 0.00038 2.75888 R18 2.07625 0.00000 0.00000 0.00044 0.00044 2.07669 R19 2.45561 -0.00000 0.00000 0.00154 0.00154 2.45715 R20 2.69078 -0.00000 0.00000 -0.00035 -0.00035 2.69043 R21 2.69208 -0.00000 0.00000 -0.00019 -0.00019 2.69190 R22 2.61610 0.00000 0.00000 0.00015 0.00015 2.61624 R23 2.05658 0.00000 0.00000 0.00020 0.00020 2.05678 R24 2.66044 -0.00000 0.00000 -0.00017 -0.00017 2.66027 R25 2.05433 0.00000 0.00000 0.00003 0.00003 2.05436 R26 2.66216 -0.00000 0.00000 -0.00004 -0.00004 2.66212 R27 2.70329 0.00000 0.00000 0.00030 0.00030 2.70359 R28 2.61351 -0.00000 0.00000 0.00004 0.00004 2.61354 R29 2.05442 0.00000 0.00000 -0.00001 -0.00001 2.05442 R30 2.06089 -0.00000 0.00000 -0.00001 -0.00001 2.06088 R31 2.35425 -0.00000 0.00000 -0.00014 -0.00014 2.35411 R32 2.35428 -0.00000 0.00000 -0.00014 -0.00014 2.35414 R33 3.93189 0.00000 0.00000 -0.00006 -0.00006 3.93183 R34 2.63547 0.00000 0.00000 0.00017 0.00017 2.63565 R35 2.06189 -0.00000 0.00000 0.00031 0.00031 2.06221 R36 2.05958 -0.00000 0.00000 -0.00005 -0.00005 2.05953 R37 1.82780 -0.00000 0.00000 -0.00010 -0.00010 1.82770 R38 2.57033 -0.00000 0.00000 -0.00175 -0.00175 2.56858 R39 1.82662 -0.00000 0.00000 -0.00020 -0.00020 1.82642 A1 1.84565 -0.00000 0.00000 -0.00009 -0.00009 1.84557 A2 1.93922 0.00000 0.00000 0.00033 0.00033 1.93955 A3 1.93964 -0.00000 0.00000 -0.00045 -0.00045 1.93919 A4 1.91204 0.00000 0.00000 -0.00004 -0.00004 1.91200 A5 1.91194 0.00000 0.00000 0.00010 0.00010 1.91203 A6 1.91411 0.00000 0.00000 0.00014 0.00014 1.91425 A7 2.06137 0.00000 0.00000 0.00019 0.00019 2.06156 A8 2.17219 0.00000 0.00000 0.00008 0.00008 2.17227 A9 2.02525 -0.00000 0.00000 -0.00017 -0.00017 2.02508 A10 2.08574 0.00000 0.00000 0.00009 0.00009 2.08583 A11 2.08655 -0.00000 0.00000 0.00015 0.00015 2.08670 A12 2.11522 0.00000 0.00000 -0.00014 -0.00014 2.11507 A13 2.08142 0.00000 0.00000 -0.00001 -0.00001 2.08141 A14 2.12431 -0.00000 0.00000 -0.00027 -0.00028 2.12404 A15 2.07001 0.00001 0.00000 0.00083 0.00082 2.07084 A16 2.08883 -0.00000 0.00000 -0.00053 -0.00053 2.08830 A17 2.11840 -0.00002 0.00000 0.00041 0.00041 2.11881 A18 2.05594 0.00000 0.00000 0.00030 0.00030 2.05624 A19 2.10885 0.00001 0.00000 -0.00071 -0.00071 2.10814 A20 1.96333 0.00001 0.00000 0.00239 0.00239 1.96572 A21 1.87476 -0.00001 0.00000 -0.00374 -0.00373 1.87103 A22 1.93022 0.00000 0.00000 0.00207 0.00207 1.93229 A23 1.91298 0.00001 0.00000 0.00001 0.00002 1.91300 A24 1.89687 -0.00002 0.00000 -0.00049 -0.00050 1.89637 A25 2.06764 -0.00001 0.00000 0.00041 0.00032 2.06797 A26 1.93688 -0.00001 0.00000 -0.00063 -0.00044 1.93644 A27 1.85081 0.00004 0.00000 0.01354 0.01357 1.86437 A28 1.94302 0.00001 0.00000 0.00032 0.00021 1.94323 A29 1.83844 -0.00002 0.00000 -0.00128 -0.00134 1.83710 A30 1.80166 -0.00002 0.00000 -0.01375 -0.01375 1.78791 A31 2.15317 -0.00000 0.00000 -0.00123 -0.00123 2.15194 A32 2.09194 -0.00000 0.00000 0.00079 0.00079 2.09272 A33 2.03531 0.00000 0.00000 0.00028 0.00028 2.03559 A34 2.12735 0.00000 0.00000 0.00002 0.00002 2.12738 A35 2.08979 0.00000 0.00000 -0.00029 -0.00029 2.08950 A36 2.06603 -0.00000 0.00000 0.00027 0.00027 2.06630 A37 2.08865 -0.00000 0.00000 -0.00024 -0.00024 2.08841 A38 2.10810 0.00000 0.00000 0.00011 0.00011 2.10821 A39 2.08642 0.00000 0.00000 0.00013 0.00013 2.08655 A40 2.09854 0.00000 0.00000 0.00016 0.00016 2.09870 A41 2.09205 0.00000 0.00000 0.00005 0.00005 2.09210 A42 2.09257 -0.00000 0.00000 -0.00021 -0.00020 2.09237 A43 2.08266 -0.00000 0.00000 0.00005 0.00005 2.08271 A44 2.08956 -0.00000 0.00000 -0.00011 -0.00011 2.08945 A45 2.11095 0.00000 0.00000 0.00006 0.00006 2.11101 A46 2.13385 0.00000 0.00000 -0.00028 -0.00029 2.13356 A47 2.07240 -0.00000 0.00000 0.00026 0.00026 2.07266 A48 2.07693 -0.00000 0.00000 0.00004 0.00004 2.07697 A49 2.07784 -0.00001 0.00000 -0.00019 -0.00019 2.07764 A50 2.07846 0.00000 0.00000 -0.00000 -0.00000 2.07846 A51 2.12689 0.00000 0.00000 0.00019 0.00019 2.12708 A52 2.11948 -0.00000 0.00000 -0.00018 -0.00018 2.11930 A53 2.08677 0.00000 0.00000 0.00022 0.00022 2.08699 A54 2.07694 0.00000 0.00000 -0.00004 -0.00004 2.07690 A55 2.09431 -0.00000 0.00000 -0.00010 -0.00010 2.09422 A56 2.07843 0.00000 0.00000 0.00010 0.00010 2.07853 A57 2.11042 -0.00000 0.00000 -0.00000 -0.00000 2.11042 A58 1.88341 -0.00001 0.00000 -0.00247 -0.00247 1.88094 A59 1.62377 -0.00000 0.00000 -0.00275 -0.00275 1.62102 A60 1.81748 0.00002 0.00000 0.01122 0.01122 1.82870 A61 3.14732 0.00004 0.00000 0.00474 0.00481 3.15213 A62 3.13281 -0.00008 0.00000 -0.04718 -0.04717 3.08563 D1 -3.13941 -0.00000 0.00000 0.00072 0.00072 -3.13869 D2 -1.06615 0.00000 0.00000 0.00080 0.00080 -1.06535 D3 1.07041 -0.00000 0.00000 0.00090 0.00090 1.07131 D4 -0.00127 0.00000 0.00000 0.00396 0.00396 0.00269 D5 3.13457 0.00001 0.00000 0.00460 0.00460 3.13917 D6 3.14111 0.00000 0.00000 0.00058 0.00058 -3.14149 D7 -0.00010 0.00000 0.00000 0.00043 0.00043 0.00033 D8 0.00546 -0.00000 0.00000 -0.00008 -0.00008 0.00538 D9 -3.13575 -0.00000 0.00000 -0.00023 -0.00023 -3.13598 D10 -3.13746 -0.00000 0.00000 -0.00111 -0.00111 -3.13857 D11 -0.00287 -0.00000 0.00000 -0.00113 -0.00113 -0.00400 D12 -0.00132 -0.00000 0.00000 -0.00050 -0.00050 -0.00182 D13 3.13327 0.00000 0.00000 -0.00052 -0.00052 3.13275 D14 -0.00243 0.00000 0.00000 0.00177 0.00177 -0.00066 D15 -3.13508 -0.00000 0.00000 -0.00113 -0.00113 -3.13621 D16 3.13879 0.00000 0.00000 0.00192 0.00192 3.14071 D17 0.00614 -0.00000 0.00000 -0.00098 -0.00098 0.00516 D18 3.13678 -0.00000 0.00000 -0.00303 -0.00303 3.13375 D19 -0.00467 -0.00000 0.00000 -0.00279 -0.00279 -0.00745 D20 -0.01385 0.00000 0.00000 -0.00009 -0.00009 -0.01394 D21 3.12789 0.00000 0.00000 0.00015 0.00015 3.12804 D22 -1.18286 0.00002 0.00000 0.00262 0.00261 -1.18025 D23 2.99377 0.00001 0.00000 0.00363 0.00363 2.99740 D24 0.94173 0.00000 0.00000 0.00514 0.00514 0.94687 D25 1.95858 0.00002 0.00000 0.00236 0.00236 1.96094 D26 -0.14797 0.00001 0.00000 0.00338 0.00338 -0.14459 D27 -2.20001 0.00000 0.00000 0.00489 0.00489 -2.19512 D28 0.00892 0.00000 0.00000 0.00219 0.00219 0.01111 D29 -3.13146 -0.00000 0.00000 0.00159 0.00159 -3.12987 D30 -3.13253 -0.00000 0.00000 0.00243 0.00243 -3.13010 D31 0.01027 -0.00000 0.00000 0.00184 0.00184 0.01211 D32 -3.08636 -0.00000 0.00000 0.01448 0.01447 -3.07189 D33 0.91722 -0.00000 0.00000 0.01425 0.01430 0.93151 D34 -1.02746 -0.00000 0.00000 0.02346 0.02343 -1.00404 D35 -1.00192 -0.00000 0.00000 0.01133 0.01131 -0.99060 D36 3.00166 -0.00000 0.00000 0.01109 0.01114 3.01280 D37 1.05698 -0.00000 0.00000 0.02030 0.02027 1.07725 D38 1.05338 -0.00000 0.00000 0.01060 0.01058 1.06397 D39 -1.22622 -0.00000 0.00000 0.01036 0.01041 -1.21582 D40 3.11228 -0.00000 0.00000 0.01957 0.01954 3.13182 D41 0.93557 -0.00000 0.00000 -0.00231 -0.00231 0.93326 D42 3.09885 -0.00000 0.00000 0.00172 0.00172 3.10057 D43 0.51527 0.00001 0.00000 -0.00891 -0.00895 0.50633 D44 -2.70898 0.00000 0.00000 -0.01122 -0.01126 -2.72024 D45 2.79210 -0.00000 0.00000 -0.00911 -0.00906 2.78304 D46 -0.43215 -0.00001 0.00000 -0.01142 -0.01138 -0.44353 D47 -1.55012 -0.00003 0.00000 -0.02562 -0.02563 -1.57574 D48 1.50882 -0.00003 0.00000 -0.02793 -0.02794 1.48088 D49 0.59268 -0.00000 0.00000 -0.43607 -0.43638 0.15630 D50 2.79970 0.00001 0.00000 -0.41875 -0.41879 2.38091 D51 -1.44615 -0.00001 0.00000 -0.43433 -0.43397 -1.88012 D52 3.05645 -0.00000 0.00000 -0.00322 -0.00322 3.05323 D53 -0.08915 -0.00000 0.00000 -0.00374 -0.00374 -0.09289 D54 -0.00496 -0.00000 0.00000 -0.00100 -0.00100 -0.00597 D55 3.13262 -0.00000 0.00000 -0.00152 -0.00152 3.13110 D56 -3.06036 0.00001 0.00000 0.00606 0.00606 -3.05430 D57 0.08432 0.00000 0.00000 0.00302 0.00302 0.08735 D58 0.00403 0.00000 0.00000 0.00382 0.00382 0.00785 D59 -3.13447 -0.00000 0.00000 0.00079 0.00079 -3.13369 D60 0.00272 -0.00000 0.00000 -0.00197 -0.00197 0.00075 D61 3.13868 -0.00000 0.00000 -0.00032 -0.00032 3.13836 D62 -3.13492 -0.00000 0.00000 -0.00145 -0.00145 -3.13637 D63 0.00104 -0.00000 0.00000 0.00020 0.00020 0.00124 D64 0.00070 0.00000 0.00000 0.00230 0.00230 0.00300 D65 3.13610 0.00000 0.00000 0.00276 0.00276 3.13887 D66 -3.13533 0.00000 0.00000 0.00067 0.00067 -3.13466 D67 0.00007 0.00000 0.00000 0.00113 0.00113 0.00120 D68 -0.00162 0.00000 0.00000 0.00042 0.00042 -0.00120 D69 3.13389 0.00000 0.00000 -0.00044 -0.00044 3.13345 D70 -3.13702 -0.00000 0.00000 -0.00004 -0.00004 -3.13706 D71 -0.00151 -0.00000 0.00000 -0.00090 -0.00090 -0.00242 D72 -3.14027 -0.00000 0.00000 -0.01767 -0.01767 3.12524 D73 0.00248 -0.00000 0.00000 -0.01758 -0.01758 -0.01510 D74 -0.00485 -0.00000 0.00000 -0.01721 -0.01721 -0.02206 D75 3.13791 -0.00000 0.00000 -0.01712 -0.01712 3.12079 D76 -0.00085 -0.00000 0.00000 -0.00357 -0.00357 -0.00442 D77 3.13764 0.00000 0.00000 -0.00052 -0.00052 3.13712 D78 -3.13628 -0.00000 0.00000 -0.00269 -0.00269 -3.13898 D79 0.00221 0.00000 0.00000 0.00035 0.00035 0.00256 D80 -2.11834 0.00000 0.00000 0.00005 0.00005 -2.11829 D81 -0.00604 0.00000 0.00000 -0.00058 -0.00058 -0.00662 D82 -3.14050 -0.00000 0.00000 -0.00056 -0.00056 -3.14106 D83 3.13435 0.00000 0.00000 0.00001 0.00001 3.13436 D84 -0.00011 0.00000 0.00000 0.00003 0.00003 -0.00008 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.321033 0.001800 NO RMS Displacement 0.046070 0.001200 NO Predicted change in Energy=-1.301021D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.984459 -0.999052 -0.680229 2 8 0 -6.258396 -0.366662 0.377181 3 6 0 -4.930336 -0.099289 0.178150 4 6 0 -4.227154 -0.400851 -0.998427 5 6 0 -2.867300 -0.081376 -1.091410 6 6 0 -2.182516 0.535900 -0.036908 7 6 0 -0.703551 0.870621 -0.141413 8 6 0 0.173798 -0.367650 -0.186954 9 6 0 1.623325 -0.193960 -0.198030 10 6 0 2.282227 0.915205 0.404099 11 6 0 3.662667 0.999968 0.466704 12 6 0 4.449361 -0.032834 -0.077544 13 6 0 3.836845 -1.145825 -0.686319 14 6 0 2.456586 -1.213230 -0.742034 15 1 0 1.988101 -2.075230 -1.218290 16 1 0 4.452767 -1.934827 -1.110601 17 7 0 5.876311 0.051710 -0.018318 18 8 0 6.557292 -0.879218 -0.488960 19 8 0 6.402514 1.053109 0.503428 20 1 0 4.147269 1.856766 0.928103 21 1 0 1.694155 1.727613 0.826919 22 1 0 -0.153064 -1.051759 -0.982451 23 1 0 -0.443375 1.475612 0.741265 24 6 0 -2.907249 0.837854 1.127260 25 6 0 -4.261387 0.524422 1.242706 26 1 0 -4.816029 0.763042 2.150022 27 1 0 -2.404834 1.328862 1.962345 28 1 0 -2.336860 -0.317567 -2.013872 29 1 0 -4.719529 -0.879008 -1.841710 30 1 0 -8.007978 -1.111863 -0.311350 31 1 0 -6.986581 -0.376870 -1.586966 32 1 0 -6.565395 -1.989108 -0.911465 33 8 0 -0.439136 1.673688 -1.329915 34 1 0 -1.030368 2.438766 -1.306733 35 1 0 -0.080953 -1.049135 0.890720 36 8 0 -0.324482 -1.825236 1.979703 37 1 0 -1.093765 -1.421450 2.403124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430105 0.000000 3 C 2.401210 1.369250 0.000000 4 C 2.839335 2.453449 1.403474 0.000000 5 C 4.238183 3.706438 2.422441 1.399969 0.000000 6 C 5.082184 4.195103 2.828467 2.445928 1.400691 7 C 6.575394 5.714553 4.348397 3.842772 2.547667 8 C 7.202960 6.456886 5.124208 4.475263 3.185636 9 C 8.658789 7.904570 6.565131 5.908599 4.580013 10 C 9.524264 8.636327 7.287065 6.787571 5.454113 11 C 10.893706 10.015148 8.667833 8.146053 6.799816 12 C 11.490389 10.722606 9.383417 8.733005 7.386732 13 C 10.822301 10.180964 8.871641 8.104350 6.800200 14 C 9.443676 8.827244 7.526900 6.737810 5.454074 15 H 9.052872 8.571432 7.329335 6.440597 5.250378 16 H 11.483511 10.927107 9.647420 8.815141 7.551095 17 N 12.920589 12.148357 10.809487 10.160976 8.810220 18 O 13.543632 12.855147 11.533383 10.807066 9.477470 19 O 13.594979 12.740893 11.395934 10.833255 9.474177 20 H 11.604215 10.654812 9.316195 8.884780 7.552418 21 H 9.220876 8.235978 6.902345 6.551653 5.268710 22 H 6.838279 6.292300 5.007646 4.125790 2.884543 23 H 7.136553 6.110728 4.788552 4.567781 3.414429 24 C 4.823369 3.639185 2.423206 2.791968 2.401891 25 C 3.665211 2.351853 1.403491 2.424867 2.785421 26 H 3.977107 2.549435 2.155216 3.407954 3.875238 27 H 5.777141 4.498610 3.406043 3.883160 3.395301 28 H 4.882950 4.593255 3.402752 2.147388 1.089994 29 H 2.548206 2.748470 2.175370 1.087287 2.151724 30 H 1.093796 2.022482 3.276705 3.907971 5.300657 31 H 1.099676 2.094810 2.724120 2.821594 4.159491 32 H 1.099679 2.094561 2.726187 2.827984 4.165060 33 O 7.099780 6.398515 5.058516 4.331590 3.005514 34 H 6.903789 6.167518 4.884297 4.286947 3.125988 35 H 7.080169 6.236209 4.992643 4.602188 3.553749 36 O 7.218941 6.317187 5.238165 5.111652 4.351863 37 H 6.662264 5.647162 4.627947 4.736064 4.141618 6 7 8 9 10 6 C 0.000000 7 C 1.519967 0.000000 8 C 2.528070 1.518265 0.000000 9 C 3.878542 2.559470 1.459938 0.000000 10 C 4.502476 3.035529 2.537820 1.423713 0.000000 11 C 5.885164 4.410260 3.803926 2.454843 1.384456 12 C 6.656343 5.231903 4.290047 2.833188 2.413965 13 C 6.283522 4.997817 3.777941 2.458484 2.802445 14 C 5.007787 3.832707 2.496846 1.424491 2.423686 15 H 5.060407 4.133121 2.696512 2.170983 3.414873 16 H 7.161306 5.949578 4.649596 3.445163 3.889505 17 N 8.073381 6.631768 5.720397 4.263864 3.720416 18 O 8.865166 7.476802 6.411077 4.989815 4.721620 19 O 8.617553 7.137596 6.425892 4.988775 4.123791 20 H 6.537746 5.064267 4.688267 3.441504 2.153950 21 H 4.146681 2.724169 2.780207 2.178987 1.088399 22 H 2.744702 2.169314 1.098936 2.122897 3.423757 23 H 2.124435 1.101284 2.154091 2.817978 2.802971 24 C 1.404173 2.543009 3.559951 4.831888 5.240191 25 C 2.441157 3.833254 4.744533 6.100953 6.608695 26 H 3.430692 4.709005 5.624793 6.920584 7.311405 27 H 2.162227 2.744111 3.761247 4.817912 4.956589 28 H 2.158846 2.754195 3.105406 4.358397 5.357450 29 H 3.419899 4.698967 5.190796 6.588078 7.568847 30 H 6.060234 7.570586 8.216495 9.675607 10.512335 31 H 5.129802 6.566759 7.295968 8.723135 9.567894 32 H 5.133239 6.567515 6.969274 8.413482 9.404582 33 O 2.450674 1.458551 2.418493 3.003834 3.314803 34 H 2.561405 1.980873 3.252674 3.899045 4.027588 35 H 2.790950 2.266802 1.300270 2.195738 3.111278 36 O 3.618560 3.451155 2.658429 3.346272 4.097252 37 H 3.312153 3.446813 3.070132 3.956679 4.566549 11 12 13 14 15 11 C 0.000000 12 C 1.407755 0.000000 13 C 2.442178 1.408734 0.000000 14 C 2.795340 2.409570 1.383027 0.000000 15 H 3.885900 3.395656 2.136502 1.090570 0.000000 16 H 3.424205 2.164439 1.087152 2.154364 2.471010 17 N 2.456554 1.430679 2.457587 3.717304 4.591512 18 O 3.580990 2.308463 2.740595 4.122063 4.779108 19 O 2.740609 2.309028 3.582383 4.717819 5.677839 20 H 1.087120 2.161753 3.423197 3.882350 4.972886 21 H 2.129380 3.392401 3.890715 3.419280 4.327921 22 H 4.568308 4.799935 4.001990 2.625671 2.384890 23 H 4.142608 5.185048 5.218259 4.223722 4.728680 24 C 6.605029 7.505289 7.259950 6.039200 6.160529 25 C 7.976149 8.827838 8.490715 7.217326 7.202138 26 H 8.647426 9.562579 9.303808 8.072210 8.105400 27 H 6.257769 7.279790 7.217898 6.116314 6.403292 28 H 6.624461 7.062806 6.368913 5.039535 4.735781 29 H 8.894972 9.375331 8.638152 7.267573 6.841922 30 H 11.885670 12.506168 11.850805 10.473913 10.083264 31 H 10.932508 11.540255 10.888022 9.517711 9.141404 32 H 10.744635 11.218167 10.438795 9.056867 8.559431 33 O 4.528414 5.327106 5.162160 4.130994 4.467474 34 H 5.219175 6.135726 6.076509 5.080827 5.430942 35 H 4.288741 4.742799 4.224399 3.021907 3.127584 36 O 5.115496 5.498595 4.988579 3.939130 3.954453 37 H 5.677731 6.229623 5.825079 4.747670 4.799996 16 17 18 19 20 16 H 0.000000 17 N 2.676918 0.000000 18 O 2.435113 1.245739 0.000000 19 O 3.915912 1.245757 2.177769 0.000000 20 H 4.315764 2.672737 3.911762 2.431531 0.000000 21 H 4.977690 4.584048 5.672496 4.767415 2.458594 22 H 4.691473 6.204882 6.730690 7.043715 5.531962 23 H 6.247617 6.522491 7.487859 6.863037 4.610228 24 C 8.177141 8.892767 9.753874 9.333124 7.130503 25 C 9.355343 10.226757 11.045936 10.702562 8.519367 26 H 10.189247 10.933153 11.790407 11.342448 9.112082 27 H 8.192762 8.609965 9.550090 8.931621 6.654201 28 H 7.037789 8.460188 9.041391 9.197403 7.444923 29 H 9.261765 10.791794 11.357669 11.529640 9.683823 30 H 12.513442 13.936041 14.568211 14.594973 12.573743 31 H 11.554776 12.965274 13.597591 13.626535 11.630878 32 H 11.020096 12.639569 13.176316 13.394913 11.529785 33 O 6.082779 6.651013 7.494968 7.110165 5.115396 34 H 7.016520 7.420259 8.321679 7.774603 5.669316 35 H 5.034318 6.125945 6.782233 6.826769 5.130645 36 O 5.690703 6.779738 7.372114 7.464365 5.887237 37 H 6.585882 7.524329 8.197368 8.119512 6.355377 21 22 23 24 25 21 H 0.000000 22 H 3.796176 0.000000 23 H 2.154038 3.072960 0.000000 24 C 4.696254 3.950577 2.574180 0.000000 25 C 6.090077 4.930921 3.966538 1.394725 0.000000 26 H 6.712936 5.903315 4.648920 2.166813 1.089857 27 H 4.271991 4.405638 2.315144 1.091273 2.147509 28 H 5.338721 2.524248 3.793621 3.395152 3.875313 29 H 7.419663 4.649814 5.522815 3.879015 3.419522 30 H 10.172987 7.883759 8.063885 5.646984 4.373724 31 H 9.252615 6.893320 7.187899 5.048121 4.030639 32 H 9.222590 6.480868 7.225990 5.052737 4.033204 33 O 3.034102 2.762359 2.080635 3.581607 4.748557 34 H 3.532879 3.613666 2.338059 3.465534 4.539145 35 H 3.296273 1.874561 2.555002 3.406557 4.480626 36 O 4.245768 3.066270 3.527529 3.806494 4.643627 37 H 4.491494 3.533229 3.402609 3.165598 3.894460 26 27 28 29 30 26 H 0.000000 27 H 2.483796 0.000000 28 H 4.965079 4.304144 0.000000 29 H 4.317356 4.970245 2.453970 0.000000 30 H 4.445464 6.520893 5.974200 3.634572 0.000000 31 H 4.469426 6.041485 4.669654 2.335929 1.791832 32 H 4.472953 6.047973 4.678660 2.346252 1.791854 33 O 5.665371 3.849916 2.834475 5.009985 8.129215 34 H 5.393370 3.715900 3.131188 4.990364 7.892071 35 H 5.224058 3.493375 3.749795 5.386233 8.017894 36 O 5.186732 3.778425 4.719255 5.900422 8.049467 37 H 4.323346 3.078539 4.719502 5.608835 7.434417 31 32 33 34 35 31 H 0.000000 32 H 1.798057 0.000000 33 O 6.865850 7.149981 0.000000 34 H 6.594150 7.099213 0.967179 0.000000 35 H 7.367399 6.795544 3.531754 4.230324 0.000000 36 O 7.694313 6.880022 4.817592 5.429608 1.359236 37 H 7.192861 6.422420 4.893260 5.354280 1.857894 36 37 36 O 0.000000 37 H 0.966501 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.994013 -0.914183 -0.560865 2 8 0 -6.256807 -0.158747 0.404041 3 6 0 -4.923263 0.052489 0.176256 4 6 0 -4.224590 -0.420038 -0.945489 5 6 0 -2.858357 -0.143432 -1.075144 6 6 0 -2.162724 0.597465 -0.111245 7 6 0 -0.677076 0.885223 -0.253872 8 6 0 0.174881 -0.365076 -0.127189 9 6 0 1.627666 -0.223551 -0.155527 10 6 0 2.308154 0.943680 0.293323 11 6 0 3.689939 1.008508 0.349758 12 6 0 4.456215 -0.104163 -0.045921 13 6 0 3.822036 -1.277014 -0.500638 14 6 0 2.440775 -1.323715 -0.552600 15 1 0 1.955518 -2.232842 -0.909470 16 1 0 4.422370 -2.128484 -0.811278 17 7 0 5.884502 -0.040942 0.007394 18 8 0 6.547055 -1.040591 -0.329637 19 8 0 6.430242 1.011286 0.390663 20 1 0 4.191227 1.910141 0.692683 21 1 0 1.736145 1.817580 0.599458 22 1 0 -0.164665 -1.144173 -0.823880 23 1 0 -0.405951 1.599123 0.539642 24 6 0 -2.882917 1.069127 0.998061 25 6 0 -4.243345 0.801440 1.149175 26 1 0 -4.794384 1.172091 2.013330 27 1 0 -2.371857 1.658809 1.760930 28 1 0 -2.331443 -0.513248 -1.954738 29 1 0 -4.725336 -0.998306 -1.718181 30 1 0 -8.020183 -0.955355 -0.184475 31 1 0 -6.982051 -0.420951 -1.543649 32 1 0 -6.594896 -1.934654 -0.653804 33 8 0 -0.394510 1.514038 -1.539220 34 1 0 -0.970035 2.286859 -1.622613 35 1 0 -0.095373 -0.888700 1.031898 36 8 0 -0.356355 -1.504733 2.215078 37 1 0 -1.117880 -1.031881 2.576485 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0547844 0.0962311 0.0954494 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.0213642471 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.44D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998191 -0.060114 -0.000378 -0.000148 Ang= -6.89 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25684428. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2295. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2869 86. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2295. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 1869 1129. Error on total polarization charges = 0.02717 SCF Done: E(RB3LYP) = -1012.24851382 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0062 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 0.000030457 -0.000018495 0.000049350 2 8 -0.000095751 0.000029294 -0.000026389 3 6 0.000096562 -0.000101766 0.000002883 4 6 -0.000107574 0.000017387 -0.000054080 5 6 0.000055924 -0.000108786 0.000217418 6 6 0.000036449 0.000108401 -0.000270661 7 6 0.000272945 -0.000172729 0.000360359 8 6 -0.000308332 0.000096488 -0.000300204 9 6 -0.000230468 0.000294287 0.000117604 10 6 0.000113706 0.000140822 -0.000009153 11 6 -0.000063980 0.000022836 0.000008157 12 6 0.000087316 -0.000008757 -0.000013885 13 6 -0.000037250 0.000015168 -0.000018638 14 6 -0.000025327 -0.000070030 0.000067553 15 1 -0.000011114 0.000006959 -0.000013756 16 1 -0.000007722 0.000008869 -0.000002736 17 7 -0.000111548 -0.000023169 -0.000032162 18 8 0.000080835 0.000010219 -0.000099428 19 8 0.000007511 0.000017150 0.000095549 20 1 -0.000002067 0.000003982 -0.000000200 21 1 0.000118445 -0.000072822 0.000004364 22 1 0.000026148 0.000110805 -0.000067488 23 1 0.000246704 0.000124462 0.000071927 24 6 0.000006834 -0.000089308 -0.000090557 25 6 0.000143801 0.000112656 -0.000030716 26 1 -0.000006654 -0.000010498 0.000009768 27 1 -0.000023488 -0.000038787 -0.000029920 28 1 -0.000071602 -0.000037981 -0.000054839 29 1 -0.000012085 0.000005322 0.000012006 30 1 -0.000002160 -0.000005972 -0.000001525 31 1 -0.000012639 0.000028535 -0.000019855 32 1 0.000019161 0.000006382 -0.000029660 33 8 -0.000256409 -0.000193102 0.000303138 34 1 0.000041230 0.000117076 -0.000192828 35 1 0.000252855 -0.000583439 -0.000339827 36 8 0.000091845 0.000403541 0.000525254 37 1 -0.000342558 -0.000145003 -0.000146824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583439 RMS 0.000148170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001082210 RMS 0.000130187 Search for a saddle point. Step number 50 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 37 40 44 45 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06051 0.00053 0.00213 0.00334 0.00353 Eigenvalues --- 0.00440 0.00475 0.00804 0.01359 0.01442 Eigenvalues --- 0.01602 0.01704 0.01757 0.01798 0.01837 Eigenvalues --- 0.01997 0.02039 0.02093 0.02145 0.02275 Eigenvalues --- 0.02297 0.02394 0.02432 0.02519 0.02722 Eigenvalues --- 0.02789 0.02807 0.02857 0.03222 0.04215 Eigenvalues --- 0.04628 0.05112 0.05431 0.06500 0.06751 Eigenvalues --- 0.07609 0.07979 0.08309 0.08406 0.09699 Eigenvalues --- 0.10785 0.10796 0.11078 0.11345 0.11416 Eigenvalues --- 0.11728 0.11780 0.12396 0.12458 0.12559 Eigenvalues --- 0.13027 0.14986 0.15854 0.16826 0.17321 Eigenvalues --- 0.17787 0.18079 0.18107 0.18413 0.18842 Eigenvalues --- 0.19420 0.19794 0.21043 0.21712 0.21877 Eigenvalues --- 0.22143 0.24149 0.25571 0.27967 0.29325 Eigenvalues --- 0.32094 0.32683 0.32995 0.33155 0.33916 Eigenvalues --- 0.34037 0.34270 0.34550 0.35488 0.35679 Eigenvalues --- 0.35739 0.35852 0.36105 0.36482 0.36519 Eigenvalues --- 0.36713 0.36789 0.37426 0.39426 0.40391 Eigenvalues --- 0.41139 0.41960 0.44199 0.44872 0.45249 Eigenvalues --- 0.45920 0.46421 0.49081 0.49873 0.50504 Eigenvalues --- 0.51795 0.52328 0.52353 0.52579 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 -0.82605 0.52127 -0.06248 -0.05786 -0.05556 D44 D36 R16 R17 A30 1 -0.05245 -0.05045 0.04594 -0.04589 -0.04506 RFO step: Lambda0=3.557631799D-08 Lambda=-2.54680316D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02813034 RMS(Int)= 0.01225391 Iteration 2 RMS(Cart)= 0.01258754 RMS(Int)= 0.00060494 Iteration 3 RMS(Cart)= 0.00061215 RMS(Int)= 0.00002507 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00002507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70251 -0.00003 0.00000 -0.00006 -0.00006 2.70245 R2 2.06697 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07809 0.00003 0.00000 0.00011 0.00011 2.07820 R4 2.07809 0.00001 0.00000 -0.00001 -0.00001 2.07808 R5 2.58751 0.00005 0.00000 0.00018 0.00018 2.58769 R6 2.65218 -0.00008 0.00000 -0.00016 -0.00016 2.65202 R7 2.65221 0.00000 0.00000 0.00004 0.00004 2.65225 R8 2.64556 0.00005 0.00000 0.00011 0.00011 2.64567 R9 2.05467 -0.00001 0.00000 -0.00006 -0.00006 2.05462 R10 2.64692 0.00005 0.00000 0.00010 0.00010 2.64702 R11 2.05979 0.00002 0.00000 0.00012 0.00012 2.05991 R12 2.87232 -0.00006 0.00000 -0.00004 -0.00004 2.87228 R13 2.65350 -0.00015 0.00000 -0.00029 -0.00029 2.65321 R14 2.86910 -0.00037 0.00000 -0.00063 -0.00063 2.86847 R15 2.08113 0.00020 0.00000 0.00033 0.00033 2.08145 R16 2.75626 -0.00019 0.00000 -0.00067 -0.00067 2.75559 R17 2.75888 -0.00004 0.00000 -0.00017 -0.00017 2.75871 R18 2.07669 -0.00003 0.00000 -0.00034 -0.00034 2.07635 R19 2.45715 0.00020 0.00000 -0.00094 -0.00094 2.45621 R20 2.69043 0.00015 0.00000 0.00027 0.00027 2.69070 R21 2.69190 0.00001 0.00000 0.00021 0.00021 2.69211 R22 2.61624 -0.00004 0.00000 -0.00008 -0.00008 2.61616 R23 2.05678 -0.00012 0.00000 -0.00023 -0.00023 2.05655 R24 2.66027 0.00003 0.00000 0.00010 0.00010 2.66038 R25 2.05436 0.00000 0.00000 -0.00002 -0.00002 2.05434 R26 2.66212 -0.00000 0.00000 0.00005 0.00005 2.66218 R27 2.70359 -0.00002 0.00000 -0.00025 -0.00025 2.70334 R28 2.61354 -0.00001 0.00000 -0.00007 -0.00007 2.61347 R29 2.05442 -0.00001 0.00000 0.00000 0.00000 2.05442 R30 2.06088 0.00001 0.00000 0.00002 0.00002 2.06090 R31 2.35411 0.00008 0.00000 0.00012 0.00012 2.35423 R32 2.35414 0.00005 0.00000 0.00013 0.00013 2.35427 R33 3.93183 0.00001 0.00000 0.00002 0.00002 3.93185 R34 2.63565 -0.00012 0.00000 -0.00016 -0.00016 2.63549 R35 2.06221 -0.00005 0.00000 -0.00026 -0.00026 2.06195 R36 2.05953 0.00001 0.00000 0.00004 0.00004 2.05958 R37 1.82770 0.00006 0.00000 0.00007 0.00007 1.82778 R38 2.56858 0.00020 0.00000 0.00138 0.00138 2.56997 R39 1.82642 0.00015 0.00000 0.00021 0.00021 1.82664 A1 1.84557 0.00001 0.00000 0.00007 0.00007 1.84564 A2 1.93955 -0.00002 0.00000 -0.00028 -0.00028 1.93927 A3 1.93919 0.00001 0.00000 0.00038 0.00038 1.93957 A4 1.91200 -0.00001 0.00000 0.00002 0.00002 1.91202 A5 1.91203 0.00001 0.00000 -0.00006 -0.00006 1.91197 A6 1.91425 -0.00001 0.00000 -0.00012 -0.00012 1.91412 A7 2.06156 -0.00008 0.00000 -0.00019 -0.00019 2.06137 A8 2.17227 -0.00004 0.00000 -0.00012 -0.00012 2.17215 A9 2.02508 0.00005 0.00000 0.00020 0.00020 2.02528 A10 2.08583 -0.00002 0.00000 -0.00009 -0.00009 2.08574 A11 2.08670 -0.00004 0.00000 -0.00010 -0.00010 2.08660 A12 2.11507 0.00000 0.00000 0.00008 0.00008 2.11515 A13 2.08141 0.00004 0.00000 0.00002 0.00002 2.08143 A14 2.12404 0.00003 0.00000 0.00025 0.00025 2.12428 A15 2.07084 -0.00011 0.00000 -0.00096 -0.00096 2.06988 A16 2.08830 0.00009 0.00000 0.00070 0.00069 2.08899 A17 2.11881 0.00027 0.00000 0.00008 0.00008 2.11889 A18 2.05624 -0.00006 0.00000 -0.00035 -0.00036 2.05589 A19 2.10814 -0.00020 0.00000 0.00027 0.00027 2.10841 A20 1.96572 0.00005 0.00000 -0.00082 -0.00082 1.96490 A21 1.87103 0.00013 0.00000 0.00309 0.00309 1.87412 A22 1.93229 -0.00010 0.00000 -0.00211 -0.00211 1.93018 A23 1.91300 -0.00004 0.00000 -0.00007 -0.00007 1.91293 A24 1.89637 -0.00005 0.00000 -0.00027 -0.00027 1.89610 A25 2.06797 -0.00025 0.00000 -0.00091 -0.00095 2.06702 A26 1.93644 0.00017 0.00000 0.00041 0.00052 1.93697 A27 1.86437 -0.00018 0.00000 -0.00979 -0.00977 1.85460 A28 1.94323 -0.00004 0.00000 -0.00056 -0.00064 1.94259 A29 1.83710 0.00032 0.00000 0.00213 0.00210 1.83920 A30 1.78791 0.00002 0.00000 0.01000 0.00999 1.79791 A31 2.15194 0.00038 0.00000 0.00149 0.00149 2.15343 A32 2.09272 -0.00030 0.00000 -0.00102 -0.00102 2.09171 A33 2.03559 -0.00007 0.00000 -0.00031 -0.00031 2.03528 A34 2.12738 0.00001 0.00000 -0.00002 -0.00002 2.12736 A35 2.08950 0.00007 0.00000 0.00038 0.00038 2.08988 A36 2.06630 -0.00007 0.00000 -0.00036 -0.00036 2.06594 A37 2.08841 0.00003 0.00000 0.00026 0.00026 2.08867 A38 2.10821 -0.00002 0.00000 -0.00014 -0.00014 2.10808 A39 2.08655 -0.00001 0.00000 -0.00013 -0.00013 2.08643 A40 2.09870 -0.00003 0.00000 -0.00018 -0.00018 2.09852 A41 2.09210 -0.00003 0.00000 -0.00005 -0.00005 2.09205 A42 2.09237 0.00006 0.00000 0.00022 0.00022 2.09259 A43 2.08271 0.00002 0.00000 -0.00005 -0.00006 2.08265 A44 2.08945 -0.00000 0.00000 0.00010 0.00010 2.08955 A45 2.11101 -0.00001 0.00000 -0.00004 -0.00004 2.11097 A46 2.13356 0.00005 0.00000 0.00032 0.00032 2.13388 A47 2.07266 -0.00003 0.00000 -0.00026 -0.00026 2.07239 A48 2.07697 -0.00001 0.00000 -0.00006 -0.00006 2.07691 A49 2.07764 0.00008 0.00000 0.00019 0.00019 2.07784 A50 2.07846 -0.00006 0.00000 -0.00004 -0.00004 2.07842 A51 2.12708 -0.00002 0.00000 -0.00015 -0.00015 2.12693 A52 2.11930 0.00007 0.00000 0.00029 0.00029 2.11959 A53 2.08699 -0.00003 0.00000 -0.00025 -0.00025 2.08674 A54 2.07690 -0.00004 0.00000 -0.00004 -0.00004 2.07685 A55 2.09422 0.00002 0.00000 0.00002 0.00002 2.09424 A56 2.07853 -0.00001 0.00000 -0.00005 -0.00005 2.07847 A57 2.11042 -0.00000 0.00000 0.00004 0.00004 2.11045 A58 1.88094 0.00021 0.00000 0.00269 0.00269 1.88362 A59 1.62102 0.00020 0.00000 0.00288 0.00288 1.62390 A60 1.82870 -0.00003 0.00000 -0.00838 -0.00838 1.82032 A61 3.15213 -0.00054 0.00000 -0.00579 -0.00574 3.14639 A62 3.08563 0.00108 0.00000 0.03816 0.03815 3.12379 D1 -3.13869 -0.00002 0.00000 -0.00202 -0.00202 -3.14071 D2 -1.06535 -0.00003 0.00000 -0.00210 -0.00210 -1.06745 D3 1.07131 -0.00005 0.00000 -0.00220 -0.00220 1.06911 D4 0.00269 -0.00004 0.00000 -0.00222 -0.00222 0.00047 D5 3.13917 -0.00006 0.00000 -0.00288 -0.00288 3.13629 D6 -3.14149 -0.00002 0.00000 -0.00071 -0.00071 3.14099 D7 0.00033 -0.00002 0.00000 -0.00064 -0.00064 -0.00031 D8 0.00538 0.00000 0.00000 -0.00003 -0.00003 0.00535 D9 -3.13598 0.00000 0.00000 0.00004 0.00004 -3.13594 D10 -3.13857 0.00003 0.00000 0.00101 0.00101 -3.13756 D11 -0.00400 0.00003 0.00000 0.00124 0.00124 -0.00276 D12 -0.00182 0.00000 0.00000 0.00038 0.00038 -0.00143 D13 3.13275 0.00000 0.00000 0.00062 0.00062 3.13337 D14 -0.00066 -0.00004 0.00000 -0.00150 -0.00150 -0.00216 D15 -3.13621 0.00001 0.00000 0.00082 0.00082 -3.13539 D16 3.14071 -0.00003 0.00000 -0.00157 -0.00157 3.13914 D17 0.00516 0.00001 0.00000 0.00075 0.00075 0.00591 D18 3.13375 0.00004 0.00000 0.00352 0.00352 3.13727 D19 -0.00745 0.00006 0.00000 0.00259 0.00259 -0.00486 D20 -0.01394 0.00000 0.00000 0.00117 0.00117 -0.01278 D21 3.12804 0.00001 0.00000 0.00024 0.00024 3.12828 D22 -1.18025 0.00009 0.00000 0.00683 0.00683 -1.17342 D23 2.99740 0.00003 0.00000 0.00535 0.00535 3.00275 D24 0.94687 -0.00001 0.00000 0.00438 0.00438 0.95125 D25 1.96094 0.00008 0.00000 0.00779 0.00779 1.96873 D26 -0.14459 0.00002 0.00000 0.00630 0.00630 -0.13829 D27 -2.19512 -0.00002 0.00000 0.00533 0.00533 -2.18979 D28 0.01111 -0.00005 0.00000 -0.00222 -0.00222 0.00889 D29 -3.12987 -0.00002 0.00000 -0.00170 -0.00170 -3.13157 D30 -3.13010 -0.00003 0.00000 -0.00314 -0.00314 -3.13324 D31 0.01211 -0.00001 0.00000 -0.00262 -0.00262 0.00949 D32 -3.07189 -0.00014 0.00000 -0.01045 -0.01046 -3.08235 D33 0.93151 -0.00002 0.00000 -0.00916 -0.00913 0.92238 D34 -1.00404 -0.00003 0.00000 -0.01590 -0.01591 -1.01995 D35 -0.99060 0.00003 0.00000 -0.00713 -0.00714 -0.99774 D36 3.01280 0.00015 0.00000 -0.00584 -0.00581 3.00699 D37 1.07725 0.00014 0.00000 -0.01258 -0.01259 1.06466 D38 1.06397 -0.00001 0.00000 -0.00702 -0.00703 1.05694 D39 -1.21582 0.00012 0.00000 -0.00573 -0.00570 -1.22152 D40 3.13182 0.00011 0.00000 -0.01246 -0.01248 3.11934 D41 0.93326 0.00004 0.00000 0.00153 0.00153 0.93478 D42 3.10057 -0.00000 0.00000 -0.00109 -0.00109 3.09949 D43 0.50633 -0.00002 0.00000 0.00385 0.00383 0.51016 D44 -2.72024 0.00003 0.00000 0.00618 0.00616 -2.71408 D45 2.78304 -0.00005 0.00000 0.00299 0.00302 2.78606 D46 -0.44353 -0.00000 0.00000 0.00533 0.00536 -0.43817 D47 -1.57574 0.00012 0.00000 0.01543 0.01542 -1.56032 D48 1.48088 0.00017 0.00000 0.01776 0.01776 1.49863 D49 0.15630 0.00037 0.00000 0.29423 0.29405 0.45035 D50 2.38091 -0.00002 0.00000 0.28050 0.28044 2.66136 D51 -1.88012 0.00030 0.00000 0.29199 0.29222 -1.58790 D52 3.05323 0.00005 0.00000 0.00319 0.00319 3.05642 D53 -0.09289 0.00005 0.00000 0.00351 0.00352 -0.08938 D54 -0.00597 0.00001 0.00000 0.00096 0.00096 -0.00501 D55 3.13110 0.00002 0.00000 0.00129 0.00129 3.13239 D56 -3.05430 -0.00012 0.00000 -0.00584 -0.00584 -3.06013 D57 0.08735 -0.00005 0.00000 -0.00324 -0.00323 0.08411 D58 0.00785 -0.00005 0.00000 -0.00357 -0.00357 0.00429 D59 -3.13369 0.00002 0.00000 -0.00097 -0.00097 -3.13465 D60 0.00075 0.00003 0.00000 0.00188 0.00188 0.00263 D61 3.13836 -0.00001 0.00000 0.00006 0.00006 3.13842 D62 -3.13637 0.00002 0.00000 0.00155 0.00155 -3.13482 D63 0.00124 -0.00001 0.00000 -0.00026 -0.00026 0.00097 D64 0.00300 -0.00004 0.00000 -0.00228 -0.00228 0.00072 D65 3.13887 -0.00005 0.00000 -0.00273 -0.00273 3.13614 D66 -3.13466 -0.00000 0.00000 -0.00049 -0.00049 -3.13515 D67 0.00120 -0.00001 0.00000 -0.00093 -0.00093 0.00027 D68 -0.00120 0.00000 0.00000 -0.00023 -0.00023 -0.00143 D69 3.13345 0.00000 0.00000 0.00068 0.00068 3.13413 D70 -3.13706 0.00001 0.00000 0.00022 0.00022 -3.13685 D71 -0.00242 0.00001 0.00000 0.00113 0.00113 -0.00129 D72 3.12524 0.00010 0.00000 0.01719 0.01719 -3.14076 D73 -0.01510 0.00008 0.00000 0.01705 0.01705 0.00195 D74 -0.02206 0.00009 0.00000 0.01674 0.01674 -0.00532 D75 3.12079 0.00007 0.00000 0.01660 0.01660 3.13739 D76 -0.00442 0.00004 0.00000 0.00324 0.00324 -0.00119 D77 3.13712 -0.00003 0.00000 0.00063 0.00063 3.13775 D78 -3.13898 0.00004 0.00000 0.00231 0.00231 -3.13667 D79 0.00256 -0.00003 0.00000 -0.00030 -0.00030 0.00227 D80 -2.11829 -0.00004 0.00000 -0.00022 -0.00022 -2.11851 D81 -0.00662 0.00002 0.00000 0.00077 0.00077 -0.00585 D82 -3.14106 0.00002 0.00000 0.00053 0.00053 -3.14053 D83 3.13436 -0.00001 0.00000 0.00026 0.00026 3.13461 D84 -0.00008 -0.00000 0.00000 0.00002 0.00002 -0.00006 Item Value Threshold Converged? Maximum Force 0.001082 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.255721 0.001800 NO RMS Displacement 0.033476 0.001200 NO Predicted change in Energy=-1.598534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.979307 -0.997134 -0.691136 2 8 0 -6.258507 -0.362705 0.368609 3 6 0 -4.928463 -0.099386 0.176909 4 6 0 -4.218289 -0.409378 -0.993161 5 6 0 -2.857278 -0.092649 -1.079247 6 6 0 -2.178464 0.531661 -0.024959 7 6 0 -0.699352 0.867341 -0.123840 8 6 0 0.177706 -0.370813 -0.166943 9 6 0 1.626887 -0.195704 -0.185992 10 6 0 2.289795 0.914410 0.410300 11 6 0 3.670588 1.000628 0.461069 12 6 0 4.454017 -0.030250 -0.091615 13 6 0 3.837566 -1.144316 -0.694490 14 6 0 2.456982 -1.214644 -0.735718 15 1 0 1.985407 -2.077740 -1.206935 16 1 0 4.450634 -1.932239 -1.124868 17 7 0 5.881165 0.057788 -0.047407 18 8 0 6.559655 -0.862645 -0.541859 19 8 0 6.410375 1.051848 0.485377 20 1 0 4.158084 1.858063 0.918193 21 1 0 1.704907 1.726249 0.838285 22 1 0 -0.151650 -1.058879 -0.957736 23 1 0 -0.439849 1.473486 0.758461 24 6 0 -2.910002 0.840618 1.132912 25 6 0 -4.265198 0.529800 1.241827 26 1 0 -4.825104 0.774450 2.144319 27 1 0 -2.412112 1.335664 1.968145 28 1 0 -2.322257 -0.335094 -1.997505 29 1 0 -4.705967 -0.891879 -1.836659 30 1 0 -8.004981 -1.108046 -0.327703 31 1 0 -6.975719 -0.377018 -1.599355 32 1 0 -6.560106 -1.988159 -0.917901 33 8 0 -0.433630 1.668305 -1.313032 34 1 0 -1.024400 2.433911 -1.294370 35 1 0 -0.075073 -1.033965 0.921971 36 8 0 -0.330455 -1.748558 2.050532 37 1 0 -1.229086 -1.491879 2.297351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430073 0.000000 3 C 2.401127 1.369344 0.000000 4 C 2.838996 2.453383 1.403391 0.000000 5 C 4.237905 3.706424 2.422350 1.400028 0.000000 6 C 5.082233 4.195419 2.828686 2.446192 1.400741 7 C 6.575403 5.714869 4.348608 3.843000 2.547750 8 C 7.203463 6.458461 5.124926 4.473130 3.181321 9 C 8.658177 7.906638 6.566094 5.904512 4.573430 10 C 9.528033 8.643277 7.292839 6.788024 5.452090 11 C 10.896737 10.022682 8.673780 8.144770 6.795651 12 C 11.489786 10.727558 9.386576 8.727280 7.377964 13 C 10.817875 10.181935 8.870991 8.094822 6.787856 14 C 9.438900 8.826386 7.524725 6.728593 5.442265 15 H 9.044327 8.566551 7.323285 6.427672 5.235312 16 H 11.476327 10.926098 9.644762 8.802652 7.536030 17 N 12.919713 12.154075 10.813098 10.154392 8.800439 18 O 13.540453 12.860178 11.535860 10.796907 9.463631 19 O 13.596547 12.748144 11.401305 10.830040 9.468227 20 H 11.609632 10.664860 9.324508 8.885842 7.550520 21 H 9.228842 8.246229 6.911727 6.557389 5.272463 22 H 6.833139 6.287889 5.002598 4.118332 2.875550 23 H 7.139313 6.113948 4.791637 4.570554 3.416711 24 C 4.823248 3.639318 2.423166 2.791826 2.401545 25 C 3.665277 2.352096 1.403512 2.424754 2.785152 26 H 3.977298 2.549689 2.155221 3.407852 3.874994 27 H 5.776936 4.498636 3.405865 3.882883 3.394827 28 H 4.881907 4.592747 3.402345 2.146896 1.090058 29 H 2.547818 2.748383 2.175317 1.087256 2.151765 30 H 1.093797 2.022512 3.276735 3.907686 5.300443 31 H 1.099736 2.094631 2.724601 2.823462 4.160881 32 H 1.099674 2.094796 2.725497 2.825300 4.162922 33 O 7.094872 6.393913 5.054521 4.329288 3.004944 34 H 6.899049 6.162990 4.880980 4.286718 3.128775 35 H 7.090269 6.244331 4.998395 4.606960 3.554099 36 O 7.231087 6.315953 5.231818 5.115929 4.349987 37 H 6.499297 5.503649 4.485610 4.575436 4.001283 6 7 8 9 10 6 C 0.000000 7 C 1.519945 0.000000 8 C 2.527084 1.517931 0.000000 9 C 3.877588 2.558382 1.459847 0.000000 10 C 4.505695 3.036860 2.538883 1.423855 0.000000 11 C 5.887917 4.410925 3.804665 2.454916 1.384413 12 C 6.656575 5.231053 4.290512 2.833539 2.414158 13 C 6.280907 4.995601 3.777723 2.458767 2.802589 14 C 5.004210 3.830339 2.496128 1.424603 2.423670 15 H 5.054094 4.129713 2.694989 2.170926 3.414829 16 H 7.157202 5.946601 4.649041 3.445372 3.889650 17 N 8.073579 6.630567 5.720790 4.264076 3.720381 18 O 8.863747 7.474007 6.411844 4.990356 4.721889 19 O 8.619698 7.138166 6.426170 4.988876 4.123555 20 H 6.542226 5.065772 4.689224 3.441532 2.153820 21 H 4.153650 2.728346 2.782176 2.179251 1.088278 22 H 2.740048 2.169258 1.098755 2.122228 3.424331 23 H 2.126867 1.101457 2.153877 2.819501 2.807978 24 C 1.404019 2.543052 3.562461 4.837028 5.250286 25 C 2.441150 3.833307 4.747118 6.105874 6.618708 26 H 3.430659 4.709035 5.628647 6.928185 7.324493 27 H 2.161823 2.743953 3.765345 4.826895 4.971144 28 H 2.159370 2.755048 3.098716 4.347039 5.350683 29 H 3.420087 4.699103 5.187458 6.581368 7.566518 30 H 6.060412 7.570729 8.217403 9.676019 10.517480 31 H 5.130115 6.566457 7.295432 8.719823 9.568503 32 H 5.132799 6.567560 6.969781 8.412814 9.407963 33 O 2.448579 1.458194 2.417696 2.998413 3.309875 34 H 2.561606 1.982407 3.253095 3.895215 4.024757 35 H 2.787852 2.257967 1.299770 2.197028 3.106537 36 O 3.594747 3.421536 2.659625 3.353294 4.080131 37 H 3.223222 3.421799 3.051000 4.000456 4.661943 11 12 13 14 15 11 C 0.000000 12 C 1.407811 0.000000 13 C 2.442126 1.408762 0.000000 14 C 2.795097 2.409524 1.382989 0.000000 15 H 3.885669 3.395613 2.136440 1.090579 0.000000 16 H 3.424234 2.164529 1.087153 2.154305 2.470880 17 N 2.456450 1.430544 2.457655 3.717242 4.591505 18 O 3.581112 2.308531 2.740877 4.122307 4.779386 19 O 2.740374 2.308938 3.582536 4.717773 5.677903 20 H 1.087111 2.161716 3.423121 3.882100 4.972649 21 H 2.129018 3.392287 3.890730 3.419350 4.328041 22 H 4.567721 4.797959 3.998805 2.622692 2.380586 23 H 4.148220 5.189776 5.221134 4.224955 4.728198 24 C 6.616732 7.515760 7.266983 6.043210 6.160903 25 C 7.987989 8.838350 8.497457 7.220905 7.201789 26 H 8.663791 9.578572 9.315705 8.079597 8.108573 27 H 6.275569 7.297401 7.231764 6.125604 6.408637 28 H 6.613843 7.045795 6.347921 5.020641 4.713574 29 H 8.889759 9.364449 8.623239 7.254246 6.824757 30 H 11.890651 12.507758 11.848281 10.470459 10.075773 31 H 10.931016 11.533967 10.878174 9.509119 9.129525 32 H 10.747162 11.217266 10.434250 9.052038 8.550868 33 O 4.520822 5.316582 5.151364 4.123144 4.460476 34 H 5.213327 6.126317 6.066488 5.073861 5.424166 35 H 4.287421 4.748416 4.234840 3.031811 3.141223 36 O 5.108107 5.516570 5.027191 3.977192 4.010320 37 H 5.795803 6.335707 5.894309 4.781576 4.791265 16 17 18 19 20 16 H 0.000000 17 N 2.677229 0.000000 18 O 2.435550 1.245805 0.000000 19 O 3.916408 1.245824 2.177792 0.000000 20 H 4.315794 2.672523 3.911719 2.431076 0.000000 21 H 4.977703 4.583595 5.672367 4.766633 2.458015 22 H 4.687399 6.202459 6.727041 7.042579 5.531859 23 H 6.250017 6.527545 7.492757 6.868619 4.616753 24 C 8.183231 8.904526 9.766287 9.345232 7.144168 25 C 9.361015 10.238828 11.058838 10.715065 8.533505 26 H 10.200640 10.951779 11.811367 11.360680 9.131006 27 H 8.206290 8.629824 9.572110 8.950723 6.674038 28 H 7.013160 8.441171 9.015851 9.184072 7.436804 29 H 9.242962 10.779177 11.339825 11.521415 9.681054 30 H 12.508281 13.937819 14.568278 14.598929 12.581344 31 H 11.541464 12.957510 13.585305 13.622602 11.631647 32 H 11.012826 12.638389 13.173319 13.395679 11.534481 33 O 6.070861 6.638690 7.477062 7.103147 5.108641 34 H 7.004855 7.408624 8.303701 7.768750 5.664378 35 H 5.047620 6.132568 6.796452 6.826585 5.126739 36 O 5.742448 6.800621 7.414779 7.465305 5.868295 37 H 6.645654 7.645589 8.313937 8.253192 6.491979 21 22 23 24 25 21 H 0.000000 22 H 3.798610 0.000000 23 H 2.161074 3.072663 0.000000 24 C 4.708347 3.948088 2.577283 0.000000 25 C 6.102172 4.927804 3.969569 1.394642 0.000000 26 H 6.727013 5.901272 4.651851 2.166781 1.089881 27 H 4.287072 4.405031 2.317790 1.091136 2.147296 28 H 5.339372 2.513268 3.796020 3.395182 3.875092 29 H 7.423560 4.641358 5.525338 3.878839 3.419433 30 H 10.182077 7.878716 8.066925 5.647079 4.374007 31 H 9.258461 6.887999 7.190358 5.047572 4.030082 32 H 9.229922 6.475604 7.228466 5.052828 4.033751 33 O 3.033952 2.764648 2.080643 3.577727 4.743882 34 H 3.535268 3.615881 2.340562 3.462048 4.534392 35 H 3.285440 1.881431 2.539116 3.405199 4.483840 36 O 4.205535 3.091489 3.473181 3.768279 4.618130 37 H 4.592771 3.456001 3.432851 3.101925 3.797274 26 27 28 29 30 26 H 0.000000 27 H 2.483652 0.000000 28 H 4.964881 4.304171 0.000000 29 H 4.317295 4.969935 2.453153 0.000000 30 H 4.445931 6.520952 5.973195 3.634167 0.000000 31 H 4.468346 6.040434 4.670653 2.339480 1.791893 32 H 4.474308 6.048381 4.675204 2.341746 1.791814 33 O 5.660151 3.845929 2.837080 5.008153 8.124307 34 H 5.387369 3.711590 3.137869 4.990882 7.887232 35 H 5.227552 3.488750 3.749880 5.392163 8.028114 36 O 5.155215 3.721896 4.727765 5.915172 8.060063 37 H 4.253353 3.082682 4.580280 5.434955 7.276742 31 32 33 34 35 31 H 0.000000 32 H 1.798024 0.000000 33 O 6.860340 7.145598 0.000000 34 H 6.588820 7.095102 0.967218 0.000000 35 H 7.376150 6.808177 3.525063 4.223690 0.000000 36 O 7.704696 6.904894 4.795744 5.400276 1.359967 37 H 7.032142 6.245311 4.863577 5.324865 1.852863 36 37 36 O 0.000000 37 H 0.966614 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990248 -0.965347 -0.503382 2 8 0 -6.260303 -0.123205 0.392769 3 6 0 -4.924314 0.064178 0.157984 4 6 0 -4.216389 -0.514726 -0.906543 5 6 0 -2.848718 -0.252179 -1.050156 6 6 0 -2.160940 0.579701 -0.157401 7 6 0 -0.674749 0.855521 -0.316747 8 6 0 0.176299 -0.377581 -0.073249 9 6 0 1.628897 -0.239662 -0.118987 10 6 0 2.312691 0.962866 0.218230 11 6 0 3.694787 1.031219 0.259917 12 6 0 4.458499 -0.112653 -0.040471 13 6 0 3.821093 -1.321420 -0.382824 14 6 0 2.439502 -1.372152 -0.418783 15 1 0 1.951707 -2.309668 -0.688011 16 1 0 4.419116 -2.197774 -0.620044 17 7 0 5.887003 -0.044909 -0.005196 18 8 0 6.547896 -1.066039 -0.274534 19 8 0 6.434935 1.032902 0.295086 20 1 0 4.198435 1.959740 0.516818 21 1 0 1.743351 1.861429 0.447982 22 1 0 -0.164432 -1.219195 -0.691998 23 1 0 -0.405919 1.639263 0.408985 24 6 0 -2.890199 1.155274 0.895293 25 6 0 -4.252019 0.903502 1.059872 26 1 0 -4.810071 1.355663 1.879609 27 1 0 -2.385189 1.815531 1.602119 28 1 0 -2.315439 -0.705248 -1.885960 29 1 0 -4.710895 -1.164820 -1.624155 30 1 0 -8.019387 -0.971617 -0.132941 31 1 0 -6.970226 -0.565426 -1.527628 32 1 0 -6.591076 -1.990002 -0.498202 33 8 0 -0.387798 1.363338 -1.653202 34 1 0 -0.962444 2.124973 -1.811960 35 1 0 -0.094442 -0.773931 1.134645 36 8 0 -0.369014 -1.211435 2.392704 37 1 0 -1.262989 -0.888291 2.568005 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0581445 0.0961146 0.0955005 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.3878816594 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.51D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998848 0.047979 0.000370 0.000108 Ang= 5.50 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1333. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2599 689. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 246. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1857 1150. Error on total polarization charges = 0.02728 SCF Done: E(RB3LYP) = -1012.24866828 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0062 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 -0.000004849 -0.000000223 -0.000006967 2 8 0.000018737 -0.000003010 0.000003267 3 6 -0.000015251 0.000006195 0.000006118 4 6 0.000014554 0.000004025 -0.000005206 5 6 -0.000009501 -0.000021789 -0.000006387 6 6 0.000028827 -0.000047788 0.000014596 7 6 0.000024227 -0.000022854 0.000035961 8 6 0.000000575 0.000000200 -0.000062813 9 6 -0.000033364 -0.000006442 -0.000010333 10 6 0.000015269 0.000004351 0.000026527 11 6 -0.000012774 0.000005176 0.000000458 12 6 0.000014498 -0.000001700 -0.000001649 13 6 -0.000000338 0.000001319 -0.000003471 14 6 -0.000007325 -0.000011151 -0.000010167 15 1 -0.000000676 -0.000000653 -0.000000963 16 1 -0.000003061 -0.000000945 0.000002205 17 7 -0.000024454 0.000002156 0.000000576 18 8 0.000014258 0.000004680 -0.000006863 19 8 0.000005047 -0.000001623 0.000003720 20 1 -0.000000092 -0.000000432 -0.000002655 21 1 0.000002010 -0.000000628 -0.000007366 22 1 -0.000019864 0.000016712 0.000004758 23 1 0.000001512 -0.000006583 0.000000139 24 6 0.000014613 0.000000789 0.000008206 25 6 -0.000012641 -0.000014566 0.000006941 26 1 0.000001015 0.000000046 0.000000044 27 1 0.000002921 0.000018322 0.000002798 28 1 0.000007585 0.000009897 -0.000010697 29 1 0.000002423 0.000001885 0.000001565 30 1 0.000000850 -0.000000556 0.000000864 31 1 0.000002847 -0.000002501 0.000002097 32 1 -0.000005084 -0.000002126 0.000001294 33 8 0.000016460 0.000022353 -0.000046009 34 1 -0.000013088 -0.000001231 0.000009746 35 1 -0.000018210 0.000019562 0.000021123 36 8 0.000050944 0.000152235 0.000110713 37 1 -0.000058601 -0.000123104 -0.000082169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152235 RMS 0.000027676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097762 RMS 0.000020194 Search for a saddle point. Step number 51 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06046 0.00044 0.00211 0.00272 0.00377 Eigenvalues --- 0.00439 0.00470 0.00793 0.01359 0.01442 Eigenvalues --- 0.01591 0.01704 0.01753 0.01798 0.01837 Eigenvalues --- 0.01996 0.02039 0.02086 0.02145 0.02278 Eigenvalues --- 0.02293 0.02396 0.02424 0.02515 0.02723 Eigenvalues --- 0.02789 0.02807 0.02857 0.03222 0.04219 Eigenvalues --- 0.04574 0.05117 0.05438 0.06491 0.06724 Eigenvalues --- 0.07613 0.07979 0.08309 0.08406 0.09698 Eigenvalues --- 0.10785 0.10797 0.11078 0.11345 0.11416 Eigenvalues --- 0.11729 0.11780 0.12399 0.12458 0.12559 Eigenvalues --- 0.13036 0.15002 0.15868 0.16824 0.17321 Eigenvalues --- 0.17788 0.18079 0.18106 0.18413 0.18842 Eigenvalues --- 0.19420 0.19796 0.21032 0.21710 0.21877 Eigenvalues --- 0.22143 0.24149 0.25571 0.27967 0.29323 Eigenvalues --- 0.32094 0.32682 0.32995 0.33155 0.33914 Eigenvalues --- 0.34037 0.34270 0.34550 0.35488 0.35680 Eigenvalues --- 0.35739 0.35852 0.36105 0.36481 0.36518 Eigenvalues --- 0.36713 0.36788 0.37426 0.39426 0.40391 Eigenvalues --- 0.41139 0.41960 0.44199 0.44872 0.45248 Eigenvalues --- 0.45919 0.46421 0.49081 0.49873 0.50496 Eigenvalues --- 0.51795 0.52328 0.52353 0.52579 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82621 -0.52094 0.06224 0.05773 0.05599 D44 D36 R17 R16 A30 1 0.05239 0.05081 0.04593 -0.04575 0.04570 RFO step: Lambda0=2.568519390D-09 Lambda=-5.92082013D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02118296 RMS(Int)= 0.00235640 Iteration 2 RMS(Cart)= 0.00250304 RMS(Int)= 0.00001629 Iteration 3 RMS(Cart)= 0.00002325 RMS(Int)= 0.00000482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70245 0.00001 0.00000 0.00003 0.00003 2.70248 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06697 R3 2.07820 -0.00000 0.00000 -0.00003 -0.00003 2.07817 R4 2.07808 -0.00000 0.00000 -0.00000 -0.00000 2.07808 R5 2.58769 -0.00001 0.00000 -0.00003 -0.00003 2.58766 R6 2.65202 0.00001 0.00000 -0.00008 -0.00008 2.65194 R7 2.65225 0.00000 0.00000 0.00015 0.00015 2.65240 R8 2.64567 -0.00001 0.00000 0.00004 0.00004 2.64571 R9 2.05462 -0.00000 0.00000 -0.00001 -0.00001 2.05460 R10 2.64702 0.00000 0.00000 -0.00003 -0.00003 2.64699 R11 2.05991 0.00001 0.00000 0.00005 0.00005 2.05996 R12 2.87228 -0.00004 0.00000 0.00005 0.00005 2.87233 R13 2.65321 0.00001 0.00000 0.00006 0.00006 2.65327 R14 2.86847 -0.00008 0.00000 -0.00015 -0.00015 2.86832 R15 2.08145 -0.00001 0.00000 -0.00007 -0.00007 2.08139 R16 2.75559 0.00004 0.00000 0.00033 0.00033 2.75592 R17 2.75871 -0.00003 0.00000 -0.00041 -0.00041 2.75830 R18 2.07635 -0.00001 0.00000 -0.00019 -0.00019 2.07616 R19 2.45621 0.00002 0.00000 -0.00084 -0.00084 2.45537 R20 2.69070 0.00001 0.00000 0.00012 0.00012 2.69082 R21 2.69211 0.00001 0.00000 0.00000 0.00000 2.69211 R22 2.61616 -0.00001 0.00000 -0.00010 -0.00010 2.61606 R23 2.05655 -0.00001 0.00000 0.00004 0.00004 2.05659 R24 2.66038 0.00001 0.00000 0.00012 0.00012 2.66050 R25 2.05434 -0.00000 0.00000 -0.00002 -0.00002 2.05432 R26 2.66218 0.00000 0.00000 -0.00001 -0.00001 2.66217 R27 2.70334 -0.00001 0.00000 -0.00009 -0.00009 2.70325 R28 2.61347 -0.00000 0.00000 0.00004 0.00004 2.61351 R29 2.05442 -0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06090 0.00000 0.00000 -0.00001 -0.00001 2.06089 R31 2.35423 0.00001 0.00000 0.00004 0.00004 2.35427 R32 2.35427 0.00000 0.00000 0.00002 0.00002 2.35429 R33 3.93185 0.00000 0.00000 0.00045 0.00045 3.93230 R34 2.63549 0.00001 0.00000 0.00001 0.00001 2.63551 R35 2.06195 0.00001 0.00000 -0.00004 -0.00004 2.06191 R36 2.05958 -0.00000 0.00000 0.00001 0.00001 2.05959 R37 1.82778 0.00001 0.00000 0.00006 0.00006 1.82784 R38 2.56997 0.00001 0.00000 0.00141 0.00141 2.57137 R39 1.82664 0.00000 0.00000 -0.00003 -0.00003 1.82660 A1 1.84564 -0.00000 0.00000 -0.00002 -0.00002 1.84563 A2 1.93927 -0.00000 0.00000 -0.00011 -0.00011 1.93916 A3 1.93957 0.00001 0.00000 0.00015 0.00015 1.93973 A4 1.91202 0.00000 0.00000 0.00006 0.00006 1.91208 A5 1.91197 -0.00000 0.00000 -0.00008 -0.00008 1.91189 A6 1.91412 0.00000 0.00000 -0.00001 -0.00001 1.91412 A7 2.06137 0.00001 0.00000 0.00009 0.00009 2.06146 A8 2.17215 0.00000 0.00000 0.00005 0.00005 2.17220 A9 2.02528 -0.00001 0.00000 -0.00009 -0.00009 2.02519 A10 2.08574 0.00001 0.00000 0.00004 0.00004 2.08578 A11 2.08660 0.00000 0.00000 -0.00006 -0.00006 2.08654 A12 2.11515 -0.00000 0.00000 0.00008 0.00008 2.11523 A13 2.08143 -0.00000 0.00000 -0.00002 -0.00002 2.08142 A14 2.12428 -0.00001 0.00000 -0.00004 -0.00004 2.12424 A15 2.06988 0.00001 0.00000 0.00041 0.00041 2.07029 A16 2.08899 -0.00000 0.00000 -0.00037 -0.00037 2.08862 A17 2.11889 -0.00001 0.00000 -0.00091 -0.00091 2.11797 A18 2.05589 0.00002 0.00000 0.00023 0.00023 2.05611 A19 2.10841 -0.00001 0.00000 0.00069 0.00069 2.10910 A20 1.96490 -0.00006 0.00000 -0.00258 -0.00258 1.96232 A21 1.87412 0.00002 0.00000 0.00098 0.00098 1.87510 A22 1.93018 0.00001 0.00000 0.00005 0.00005 1.93023 A23 1.91293 0.00000 0.00000 -0.00008 -0.00008 1.91285 A24 1.89610 0.00005 0.00000 0.00155 0.00154 1.89764 A25 2.06702 0.00004 0.00000 0.00143 0.00141 2.06842 A26 1.93697 0.00001 0.00000 0.00025 0.00027 1.93724 A27 1.85460 -0.00008 0.00000 -0.00654 -0.00653 1.84807 A28 1.94259 -0.00003 0.00000 0.00054 0.00053 1.94312 A29 1.83920 0.00003 0.00000 -0.00130 -0.00130 1.83789 A30 1.79791 0.00003 0.00000 0.00574 0.00574 1.80365 A31 2.15343 0.00003 0.00000 -0.00017 -0.00017 2.15327 A32 2.09171 -0.00004 0.00000 0.00004 0.00004 2.09175 A33 2.03528 0.00000 0.00000 0.00010 0.00010 2.03539 A34 2.12736 -0.00001 0.00000 -0.00008 -0.00008 2.12728 A35 2.08988 0.00000 0.00000 -0.00014 -0.00014 2.08974 A36 2.06594 0.00000 0.00000 0.00022 0.00022 2.06616 A37 2.08867 0.00000 0.00000 0.00001 0.00001 2.08868 A38 2.10808 -0.00000 0.00000 0.00007 0.00007 2.10814 A39 2.08643 -0.00000 0.00000 -0.00007 -0.00007 2.08635 A40 2.09852 -0.00000 0.00000 0.00004 0.00004 2.09857 A41 2.09205 -0.00001 0.00000 -0.00003 -0.00003 2.09202 A42 2.09259 0.00001 0.00000 -0.00001 -0.00001 2.09258 A43 2.08265 -0.00000 0.00000 -0.00001 -0.00001 2.08264 A44 2.08955 0.00000 0.00000 0.00006 0.00006 2.08961 A45 2.11097 -0.00000 0.00000 -0.00005 -0.00005 2.11092 A46 2.13388 -0.00000 0.00000 -0.00006 -0.00006 2.13382 A47 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07240 A48 2.07691 0.00000 0.00000 0.00006 0.00006 2.07697 A49 2.07784 0.00001 0.00000 0.00003 0.00003 2.07787 A50 2.07842 -0.00000 0.00000 0.00008 0.00008 2.07850 A51 2.12693 -0.00001 0.00000 -0.00011 -0.00011 2.12682 A52 2.11959 -0.00001 0.00000 -0.00027 -0.00027 2.11932 A53 2.08674 0.00000 0.00000 0.00005 0.00005 2.08680 A54 2.07685 0.00001 0.00000 0.00022 0.00022 2.07707 A55 2.09424 -0.00000 0.00000 0.00011 0.00011 2.09434 A56 2.07847 0.00000 0.00000 -0.00006 -0.00006 2.07841 A57 2.11045 0.00000 0.00000 -0.00005 -0.00005 2.11040 A58 1.88362 -0.00001 0.00000 -0.00082 -0.00082 1.88281 A59 1.62390 -0.00001 0.00000 0.00002 0.00002 1.62392 A60 1.82032 0.00001 0.00000 -0.00297 -0.00297 1.81736 A61 3.14639 -0.00002 0.00000 0.00204 0.00205 3.14843 A62 3.12379 0.00006 0.00000 0.01157 0.01158 3.13536 D1 -3.14071 0.00001 0.00000 0.00287 0.00287 -3.13784 D2 -1.06745 0.00000 0.00000 0.00287 0.00287 -1.06459 D3 1.06911 0.00000 0.00000 0.00289 0.00289 1.07200 D4 0.00047 -0.00001 0.00000 -0.00338 -0.00338 -0.00291 D5 3.13629 -0.00001 0.00000 -0.00350 -0.00350 3.13279 D6 3.14099 -0.00001 0.00000 -0.00005 -0.00005 3.14094 D7 -0.00031 -0.00000 0.00000 0.00030 0.00030 -0.00000 D8 0.00535 0.00000 0.00000 0.00008 0.00008 0.00543 D9 -3.13594 0.00000 0.00000 0.00043 0.00043 -3.13551 D10 -3.13756 0.00001 0.00000 0.00065 0.00065 -3.13691 D11 -0.00276 0.00000 0.00000 -0.00010 -0.00010 -0.00287 D12 -0.00143 0.00001 0.00000 0.00054 0.00054 -0.00090 D13 3.13337 -0.00000 0.00000 -0.00022 -0.00022 3.13315 D14 -0.00216 -0.00001 0.00000 -0.00048 -0.00048 -0.00264 D15 -3.13539 0.00001 0.00000 0.00101 0.00101 -3.13438 D16 3.13914 -0.00001 0.00000 -0.00082 -0.00082 3.13832 D17 0.00591 0.00000 0.00000 0.00067 0.00067 0.00657 D18 3.13727 0.00001 0.00000 0.00012 0.00012 3.13739 D19 -0.00486 0.00001 0.00000 0.00024 0.00024 -0.00462 D20 -0.01278 -0.00000 0.00000 -0.00138 -0.00138 -0.01416 D21 3.12828 -0.00001 0.00000 -0.00126 -0.00126 3.12702 D22 -1.17342 -0.00003 0.00000 -0.01556 -0.01556 -1.18898 D23 3.00275 -0.00000 0.00000 -0.01454 -0.01454 2.98821 D24 0.95125 -0.00000 0.00000 -0.01533 -0.01533 0.93592 D25 1.96873 -0.00002 0.00000 -0.01569 -0.01569 1.95304 D26 -0.13829 0.00000 0.00000 -0.01466 -0.01466 -0.15295 D27 -2.18979 0.00000 0.00000 -0.01546 -0.01546 -2.20524 D28 0.00889 0.00000 0.00000 0.00039 0.00039 0.00928 D29 -3.13157 0.00001 0.00000 0.00050 0.00050 -3.13107 D30 -3.13324 -0.00000 0.00000 0.00051 0.00051 -3.13273 D31 0.00949 0.00000 0.00000 0.00062 0.00062 0.01011 D32 -3.08235 0.00001 0.00000 -0.00653 -0.00653 -3.08888 D33 0.92238 0.00001 0.00000 -0.00898 -0.00898 0.91340 D34 -1.01995 0.00001 0.00000 -0.01236 -0.01237 -1.03231 D35 -0.99774 -0.00000 0.00000 -0.00701 -0.00701 -1.00475 D36 3.00699 -0.00001 0.00000 -0.00946 -0.00946 2.99753 D37 1.06466 -0.00000 0.00000 -0.01284 -0.01284 1.05182 D38 1.05694 0.00000 0.00000 -0.00597 -0.00597 1.05097 D39 -1.22152 -0.00000 0.00000 -0.00842 -0.00842 -1.22993 D40 3.11934 0.00000 0.00000 -0.01180 -0.01181 3.10754 D41 0.93478 0.00002 0.00000 -0.00030 -0.00030 0.93449 D42 3.09949 -0.00002 0.00000 -0.00245 -0.00245 3.09704 D43 0.51016 -0.00001 0.00000 0.00705 0.00704 0.51720 D44 -2.71408 -0.00002 0.00000 0.00673 0.00673 -2.70735 D45 2.78606 0.00001 0.00000 0.00938 0.00938 2.79544 D46 -0.43817 0.00001 0.00000 0.00907 0.00907 -0.42910 D47 -1.56032 0.00005 0.00000 0.01560 0.01561 -1.54471 D48 1.49863 0.00005 0.00000 0.01529 0.01529 1.51393 D49 0.45035 0.00009 0.00000 0.19664 0.19660 0.64695 D50 2.66136 0.00010 0.00000 0.19098 0.19100 2.85236 D51 -1.58790 0.00010 0.00000 0.19549 0.19552 -1.39238 D52 3.05642 -0.00000 0.00000 -0.00029 -0.00029 3.05612 D53 -0.08938 -0.00000 0.00000 -0.00017 -0.00017 -0.08955 D54 -0.00501 0.00000 0.00000 0.00001 0.00001 -0.00500 D55 3.13239 -0.00000 0.00000 0.00013 0.00013 3.13252 D56 -3.06013 -0.00000 0.00000 -0.00003 -0.00003 -3.06016 D57 0.08411 -0.00000 0.00000 0.00057 0.00057 0.08468 D58 0.00429 -0.00000 0.00000 -0.00033 -0.00033 0.00396 D59 -3.13465 0.00000 0.00000 0.00027 0.00027 -3.13439 D60 0.00263 0.00000 0.00000 0.00015 0.00015 0.00278 D61 3.13842 -0.00000 0.00000 0.00033 0.00033 3.13875 D62 -3.13482 0.00000 0.00000 0.00003 0.00003 -3.13479 D63 0.00097 0.00000 0.00000 0.00021 0.00021 0.00119 D64 0.00072 -0.00000 0.00000 -0.00001 -0.00001 0.00071 D65 3.13614 -0.00000 0.00000 -0.00001 -0.00001 3.13613 D66 -3.13515 0.00000 0.00000 -0.00019 -0.00019 -3.13534 D67 0.00027 -0.00000 0.00000 -0.00019 -0.00019 0.00008 D68 -0.00143 -0.00000 0.00000 -0.00030 -0.00030 -0.00173 D69 3.13413 0.00000 0.00000 -0.00024 -0.00024 3.13389 D70 -3.13685 -0.00000 0.00000 -0.00030 -0.00030 -3.13714 D71 -0.00129 0.00000 0.00000 -0.00023 -0.00023 -0.00152 D72 -3.14076 0.00001 0.00000 0.00056 0.00056 -3.14021 D73 0.00195 0.00001 0.00000 0.00059 0.00059 0.00255 D74 -0.00532 0.00001 0.00000 0.00055 0.00055 -0.00477 D75 3.13739 0.00001 0.00000 0.00059 0.00059 3.13798 D76 -0.00119 0.00000 0.00000 0.00048 0.00048 -0.00071 D77 3.13775 -0.00000 0.00000 -0.00012 -0.00012 3.13763 D78 -3.13667 0.00000 0.00000 0.00041 0.00041 -3.13626 D79 0.00227 -0.00000 0.00000 -0.00019 -0.00019 0.00208 D80 -2.11851 0.00001 0.00000 0.00174 0.00174 -2.11677 D81 -0.00585 -0.00001 0.00000 -0.00078 -0.00078 -0.00663 D82 -3.14053 0.00000 0.00000 -0.00001 -0.00001 -3.14054 D83 3.13461 -0.00001 0.00000 -0.00089 -0.00089 3.13372 D84 -0.00006 -0.00000 0.00000 -0.00012 -0.00012 -0.00018 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.132253 0.001800 NO RMS Displacement 0.020869 0.001200 NO Predicted change in Energy=-3.305590D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977188 -0.996204 -0.697784 2 8 0 -6.255386 -0.372534 0.367673 3 6 0 -4.926010 -0.105373 0.176755 4 6 0 -4.216384 -0.405005 -0.996288 5 6 0 -2.856017 -0.085084 -1.081098 6 6 0 -2.177625 0.532817 -0.022789 7 6 0 -0.699201 0.871640 -0.121628 8 6 0 0.177985 -0.366679 -0.152951 9 6 0 1.627077 -0.193548 -0.179091 10 6 0 2.293763 0.918807 0.408906 11 6 0 3.674808 1.003446 0.453685 12 6 0 4.454703 -0.031235 -0.097057 13 6 0 3.834437 -1.147482 -0.691920 14 6 0 2.453590 -1.216406 -0.726936 15 1 0 1.978974 -2.081135 -1.192058 16 1 0 4.444724 -1.938239 -1.121054 17 7 0 5.882081 0.055182 -0.059023 18 8 0 6.557449 -0.868279 -0.552159 19 8 0 6.414790 1.050858 0.467245 20 1 0 4.165322 1.862371 0.904719 21 1 0 1.711448 1.733443 0.835138 22 1 0 -0.155172 -1.065461 -0.932536 23 1 0 -0.441697 1.484671 0.756447 24 6 0 -2.908587 0.831797 1.138097 25 6 0 -4.262937 0.516911 1.245945 26 1 0 -4.822590 0.753702 2.150696 27 1 0 -2.410988 1.322103 1.976265 28 1 0 -2.321198 -0.318389 -2.001867 29 1 0 -4.703965 -0.881577 -1.843197 30 1 0 -8.002795 -1.109699 -0.334969 31 1 0 -6.973389 -0.367371 -1.599970 32 1 0 -6.559065 -1.985407 -0.934290 33 8 0 -0.433325 1.664123 -1.316668 34 1 0 -1.026639 2.427934 -1.304500 35 1 0 -0.071052 -1.006939 0.949905 36 8 0 -0.321812 -1.684754 2.102824 37 1 0 -1.269606 -1.561865 2.247363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430091 0.000000 3 C 2.401193 1.369330 0.000000 4 C 2.839130 2.453360 1.403346 0.000000 5 C 4.238056 3.706383 2.422288 1.400050 0.000000 6 C 5.082256 4.195266 2.828556 2.446170 1.400727 7 C 6.575250 5.714769 4.348506 3.842581 2.547108 8 C 7.203447 6.454406 5.121305 4.474726 3.185267 9 C 8.657175 7.903431 6.563335 5.904114 4.574223 10 C 9.531136 8.646225 7.295750 6.790365 5.454186 11 C 10.899059 10.025441 8.676419 8.145985 6.796479 12 C 11.488261 10.725598 9.385001 8.725598 7.376846 13 C 10.812684 10.174861 8.864876 8.090712 6.785449 14 C 9.433393 8.817967 7.517283 6.724542 5.440335 15 H 9.035166 8.553173 7.311368 6.421075 5.231985 16 H 11.468507 10.916048 9.636097 8.796656 7.532370 17 N 12.917980 12.152494 10.811855 10.152301 8.798788 18 O 13.536024 12.855372 11.531833 10.792930 9.460788 19 O 13.597530 12.750268 11.403290 10.829743 9.467608 20 H 11.614430 10.671193 9.330288 8.888634 7.552169 21 H 9.235433 8.253733 6.918856 6.562490 5.276433 22 H 6.826405 6.275612 4.991312 4.115059 2.877112 23 H 7.140180 6.115500 4.793052 4.570691 3.416086 24 C 4.823438 3.639372 2.423317 2.792063 2.401721 25 C 3.665345 2.352090 1.403592 2.424811 2.785131 26 H 3.977222 2.549604 2.155260 3.407873 3.874979 27 H 5.777132 4.498750 3.406062 3.883095 3.394951 28 H 4.882449 4.592982 3.402473 2.147189 1.090082 29 H 2.548069 2.748450 2.175317 1.087248 2.151768 30 H 1.093795 2.022513 3.276757 3.907793 5.300554 31 H 1.099721 2.094558 2.723445 2.822574 4.159527 32 H 1.099674 2.094919 2.726869 2.826600 4.164774 33 O 7.091015 6.393854 5.054271 4.323826 2.997442 34 H 6.892159 6.162677 4.880252 4.277267 3.116375 35 H 7.099979 6.243993 4.998120 4.618849 3.568028 36 O 7.253381 6.319808 5.234771 5.139061 4.372471 37 H 6.447507 5.459463 4.447255 4.532449 3.971931 6 7 8 9 10 6 C 0.000000 7 C 1.519970 0.000000 8 C 2.524864 1.517851 0.000000 9 C 3.876570 2.559199 1.459632 0.000000 10 C 4.508732 3.039987 2.538636 1.423918 0.000000 11 C 5.890628 4.413650 3.804342 2.454873 1.384361 12 C 6.656684 5.232448 4.290216 2.833468 2.414174 13 C 6.278219 4.995594 3.777536 2.458743 2.802685 14 C 5.000375 3.829677 2.495971 1.424604 2.423802 15 H 5.047499 4.127629 2.694933 2.170926 3.414942 16 H 7.153168 5.945943 4.648880 3.445341 3.889746 17 N 8.073927 6.632027 5.720445 4.263958 3.720326 18 O 8.862551 7.474733 6.411593 4.990291 4.721900 19 O 8.621955 7.140571 6.425869 4.988837 4.123555 20 H 6.546828 5.069370 4.688942 3.441530 2.153805 21 H 4.159619 2.733008 2.781787 2.179237 1.088300 22 H 2.733578 2.169309 1.098656 2.122340 3.425503 23 H 2.127600 1.101422 2.153720 2.823381 2.814912 24 C 1.404048 2.543596 3.553883 4.833071 5.253926 25 C 2.440997 3.833576 4.739139 6.101455 6.622120 26 H 3.430549 4.709533 5.618523 6.922673 7.328272 27 H 2.161862 2.744866 3.753442 4.821694 4.975334 28 H 2.159147 2.753606 3.109139 4.350515 5.351668 29 H 3.420056 4.698478 5.191867 6.582152 7.568457 30 H 6.060357 7.570582 8.216470 9.674610 10.520803 31 H 5.128078 6.563999 7.296302 8.718780 9.569218 32 H 5.135105 6.569714 6.972705 8.413918 9.413352 33 O 2.448787 1.458369 2.419111 2.998380 3.312116 34 H 2.561059 1.982033 3.253775 3.896271 4.029677 35 H 2.784714 2.252069 1.299324 2.195423 3.097342 36 O 3.588857 3.409657 2.660007 3.350970 4.060679 37 H 3.219593 3.443752 3.047211 4.018799 4.715003 11 12 13 14 15 11 C 0.000000 12 C 1.407876 0.000000 13 C 2.442209 1.408758 0.000000 14 C 2.795172 2.409530 1.383010 0.000000 15 H 3.885738 3.395637 2.136489 1.090575 0.000000 16 H 3.424337 2.164563 1.087154 2.154295 2.470907 17 N 2.456446 1.430497 2.457602 3.717203 4.591498 18 O 3.581158 2.308528 2.740854 4.122305 4.779427 19 O 2.740426 2.308962 3.582539 4.717803 5.677951 20 H 1.087101 2.161722 3.423150 3.882164 4.972708 21 H 2.129127 3.392421 3.890850 3.419424 4.328059 22 H 4.568450 4.797770 3.997699 2.621201 2.377714 23 H 4.155582 5.196265 5.226023 4.228349 4.729830 24 C 6.621101 7.515881 7.261879 6.035431 6.148419 25 C 7.992008 8.837498 8.490759 7.211684 7.187153 26 H 8.668794 9.577927 9.308012 8.068760 8.091451 27 H 6.281458 7.298486 7.226576 6.116817 6.394691 28 H 6.612796 7.044402 6.347850 5.022995 4.717472 29 H 8.890039 9.362332 8.619770 7.251809 6.820894 30 H 11.893434 12.506356 11.842673 10.464273 10.065486 31 H 10.930724 11.531392 10.873924 9.505313 9.124044 32 H 10.751366 11.217078 10.430040 9.047779 8.542466 33 O 4.521880 5.315497 5.148711 4.120620 4.456644 34 H 5.217661 6.127850 6.065387 5.072158 5.420153 35 H 4.280111 4.746639 4.238890 3.038008 3.153492 36 O 5.091075 5.512594 5.037227 3.991209 4.038191 37 H 5.851951 6.372350 5.904435 4.777864 4.759468 16 17 18 19 20 16 H 0.000000 17 N 2.677243 0.000000 18 O 2.435582 1.245827 0.000000 19 O 3.916447 1.245836 2.177757 0.000000 20 H 4.315838 2.672450 3.911677 2.431058 0.000000 21 H 4.977824 4.583695 5.672501 4.766832 2.458243 22 H 4.685758 6.202200 6.726280 7.042911 5.533026 23 H 6.254473 6.534416 7.499124 6.876282 4.624853 24 C 8.176066 8.905732 9.764889 9.350048 7.152394 25 C 9.351674 10.239020 11.055889 10.719391 8.541794 26 H 10.189897 10.952660 11.808536 11.366663 9.141344 27 H 8.199025 8.632640 9.572020 8.957962 6.684905 28 H 7.012664 8.438482 9.013013 9.180896 7.434978 29 H 9.237777 10.776138 11.335183 11.519512 9.682176 30 H 12.499806 13.936387 14.563865 14.600628 12.587021 31 H 11.535610 12.954388 13.580588 13.620869 11.632544 32 H 11.005475 12.637729 13.169546 13.397915 11.541223 33 O 6.067178 6.637372 7.474520 7.103177 5.110911 34 H 7.002352 7.410235 8.303579 7.772406 5.670711 35 H 5.054545 6.130728 6.797974 6.821557 5.116820 36 O 5.759992 6.796266 7.418880 7.452550 5.843964 37 H 6.643904 7.686409 8.341533 8.309337 6.562509 21 22 23 24 25 21 H 0.000000 22 H 3.800370 0.000000 23 H 2.168897 3.072123 0.000000 24 C 4.716935 3.932990 2.580203 0.000000 25 C 6.110810 4.911560 3.972159 1.394650 0.000000 26 H 6.736783 5.882216 4.655155 2.166763 1.089887 27 H 4.297192 4.387516 2.322174 1.091113 2.147421 28 H 5.340492 2.528489 3.793659 3.395193 3.875095 29 H 7.427606 4.642696 5.524871 3.879065 3.419513 30 H 10.189168 7.870466 8.067971 5.647149 4.373978 31 H 9.261186 6.886282 7.186498 5.045555 4.028366 32 H 9.239162 6.469633 7.233410 5.055434 4.035743 33 O 3.038935 2.770480 2.080884 3.584070 4.748580 34 H 3.543655 3.619617 2.340813 3.472127 4.542071 35 H 3.271112 1.885229 2.526445 3.386439 4.470085 36 O 4.174356 3.102371 3.445629 3.735658 4.595002 37 H 4.662630 3.405898 3.491367 3.105857 3.779441 26 27 28 29 30 26 H 0.000000 27 H 2.483813 0.000000 28 H 4.964889 4.304046 0.000000 29 H 4.317335 4.970133 2.453555 0.000000 30 H 4.445728 6.521025 5.973715 3.634429 0.000000 31 H 4.466568 6.038151 4.669775 2.339627 1.791915 32 H 4.476069 6.051239 4.677412 2.342211 1.791761 33 O 5.667197 3.856363 2.822042 4.999618 8.121250 34 H 5.399137 3.728633 3.115204 4.976523 7.881726 35 H 5.207578 3.457333 3.774946 5.411193 8.035796 36 O 5.119118 3.663586 4.765815 5.951423 8.079049 37 H 4.242038 3.113441 4.550608 5.384263 7.225561 31 32 33 34 35 31 H 0.000000 32 H 1.798008 0.000000 33 O 6.854171 7.140727 0.000000 34 H 6.577603 7.086775 0.967252 0.000000 35 H 7.386011 6.826559 3.521813 4.218275 0.000000 36 O 7.725908 6.943903 4.787519 5.387100 1.360711 37 H 6.982974 6.187138 4.879414 5.347267 1.851451 36 37 36 O 0.000000 37 H 0.966596 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989000 -0.983610 -0.484305 2 8 0 -6.258858 -0.122508 0.393509 3 6 0 -4.923306 0.061277 0.153538 4 6 0 -4.215029 -0.541744 -0.897219 5 6 0 -2.847843 -0.280450 -1.047777 6 6 0 -2.161192 0.574088 -0.175819 7 6 0 -0.675514 0.847788 -0.343627 8 6 0 0.175423 -0.374150 -0.049273 9 6 0 1.627952 -0.241473 -0.104773 10 6 0 2.315420 0.971090 0.186124 11 6 0 3.697735 1.037662 0.221127 12 6 0 4.457990 -0.118252 -0.039629 13 6 0 3.816879 -1.337229 -0.335722 14 6 0 2.435050 -1.386120 -0.365298 15 1 0 1.944304 -2.331642 -0.598771 16 1 0 4.412189 -2.223016 -0.542823 17 7 0 5.886695 -0.052581 -0.011154 18 8 0 6.544545 -1.084251 -0.245622 19 8 0 6.438022 1.034017 0.248561 20 1 0 4.204315 1.973668 0.442615 21 1 0 1.748594 1.878678 0.384592 22 1 0 -0.169009 -1.242334 -0.627777 23 1 0 -0.408964 1.659706 0.351262 24 6 0 -2.890759 1.173786 0.863145 25 6 0 -4.251925 0.923128 1.034748 26 1 0 -4.810413 1.393966 1.843610 27 1 0 -2.386590 1.852240 1.553103 28 1 0 -2.314039 -0.751531 -1.873255 29 1 0 -4.708854 -1.209349 -1.599038 30 1 0 -8.018362 -0.980813 -0.114447 31 1 0 -6.967945 -0.606321 -1.517066 32 1 0 -6.590852 -2.008296 -0.456357 33 8 0 -0.387697 1.303386 -1.698777 34 1 0 -0.964776 2.056276 -1.887758 35 1 0 -0.091937 -0.706481 1.178049 36 8 0 -0.362032 -1.062291 2.463344 37 1 0 -1.307642 -0.888266 2.562566 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0579573 0.0960761 0.0955825 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5499495077 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999826 0.018643 -0.000022 0.000056 Ang= 2.14 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2270 1863. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 3.97D-15 for 1973 1970. Error on total polarization charges = 0.02725 SCF Done: E(RB3LYP) = -1012.24869179 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0062 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 0.000011069 0.000000898 0.000015819 2 8 -0.000040367 -0.000006089 -0.000001045 3 6 0.000033698 -0.000007001 -0.000012065 4 6 -0.000031797 -0.000013065 0.000014296 5 6 0.000026423 0.000038132 0.000018390 6 6 -0.000053195 0.000113687 -0.000027377 7 6 0.000006489 0.000107505 -0.000094535 8 6 -0.000016264 -0.000030072 0.000140243 9 6 0.000074411 -0.000014660 0.000009033 10 6 -0.000038746 -0.000014526 -0.000055861 11 6 0.000026871 -0.000002768 -0.000010243 12 6 -0.000032128 0.000004696 0.000005064 13 6 0.000001405 -0.000002756 0.000013443 14 6 0.000013996 0.000026971 0.000016202 15 1 0.000003053 -0.000000391 0.000007718 16 1 0.000007980 0.000002634 -0.000000661 17 7 0.000052667 -0.000001243 -0.000003918 18 8 -0.000031368 -0.000005080 0.000009971 19 8 -0.000010259 0.000008163 -0.000004461 20 1 -0.000002549 0.000006371 0.000001048 21 1 -0.000005584 0.000005385 0.000010139 22 1 -0.000030891 -0.000003370 -0.000002788 23 1 -0.000002220 0.000014579 -0.000006946 24 6 -0.000029458 -0.000016669 -0.000031306 25 6 0.000024899 0.000032778 -0.000017584 26 1 -0.000001740 0.000003037 -0.000002595 27 1 -0.000008421 -0.000023140 -0.000010767 28 1 -0.000012739 -0.000029914 0.000028247 29 1 -0.000006912 -0.000012325 -0.000001932 30 1 -0.000001456 -0.000003216 0.000001498 31 1 -0.000004970 -0.000002653 -0.000003111 32 1 0.000012368 -0.000001017 0.000004169 33 8 -0.000036529 -0.000078933 0.000137125 34 1 0.000028020 -0.000008568 -0.000028075 35 1 0.000005306 -0.000017354 -0.000049606 36 8 0.000066406 -0.000079394 -0.000106967 37 1 0.000002530 0.000009369 0.000039439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140243 RMS 0.000036333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300844 RMS 0.000051000 Search for a saddle point. Step number 52 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06044 0.00061 0.00147 0.00353 0.00426 Eigenvalues --- 0.00436 0.00496 0.00777 0.01360 0.01443 Eigenvalues --- 0.01589 0.01704 0.01752 0.01799 0.01836 Eigenvalues --- 0.01996 0.02038 0.02085 0.02146 0.02284 Eigenvalues --- 0.02297 0.02396 0.02435 0.02519 0.02724 Eigenvalues --- 0.02790 0.02808 0.02857 0.03222 0.04220 Eigenvalues --- 0.04649 0.05117 0.05450 0.06476 0.06731 Eigenvalues --- 0.07613 0.07966 0.08309 0.08406 0.09677 Eigenvalues --- 0.10785 0.10797 0.11078 0.11345 0.11416 Eigenvalues --- 0.11729 0.11777 0.12393 0.12457 0.12559 Eigenvalues --- 0.12996 0.15018 0.15865 0.16825 0.17321 Eigenvalues --- 0.17790 0.18079 0.18107 0.18412 0.18842 Eigenvalues --- 0.19420 0.19795 0.21028 0.21717 0.21879 Eigenvalues --- 0.22145 0.24145 0.25572 0.27966 0.29327 Eigenvalues --- 0.32094 0.32681 0.32995 0.33155 0.33917 Eigenvalues --- 0.34039 0.34269 0.34549 0.35488 0.35680 Eigenvalues --- 0.35739 0.35852 0.36105 0.36482 0.36517 Eigenvalues --- 0.36713 0.36788 0.37426 0.39426 0.40390 Eigenvalues --- 0.41136 0.41960 0.44199 0.44872 0.45247 Eigenvalues --- 0.45918 0.46422 0.49081 0.49873 0.50490 Eigenvalues --- 0.51796 0.52328 0.52354 0.52579 0.68030 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82606 -0.52117 0.06224 0.05789 0.05611 D44 D36 A30 R16 R17 1 0.05245 0.05085 0.04631 -0.04599 0.04592 RFO step: Lambda0=2.368107082D-08 Lambda=-1.07861669D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00821039 RMS(Int)= 0.00009841 Iteration 2 RMS(Cart)= 0.00011158 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000133 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70248 -0.00002 0.00000 -0.00005 -0.00005 2.70243 R2 2.06697 0.00000 0.00000 0.00001 0.00001 2.06698 R3 2.07817 0.00000 0.00000 0.00002 0.00002 2.07819 R4 2.07808 0.00000 0.00000 0.00001 0.00001 2.07809 R5 2.58766 0.00003 0.00000 0.00006 0.00006 2.58772 R6 2.65194 -0.00002 0.00000 0.00004 0.00004 2.65198 R7 2.65240 -0.00002 0.00000 -0.00010 -0.00010 2.65230 R8 2.64571 0.00004 0.00000 0.00001 0.00001 2.64572 R9 2.05460 0.00001 0.00000 0.00001 0.00001 2.05461 R10 2.64699 -0.00001 0.00000 0.00002 0.00002 2.64701 R11 2.05996 -0.00002 0.00000 -0.00003 -0.00003 2.05993 R12 2.87233 0.00006 0.00000 0.00003 0.00003 2.87235 R13 2.65327 -0.00003 0.00000 -0.00008 -0.00008 2.65318 R14 2.86832 0.00015 0.00000 0.00015 0.00015 2.86847 R15 2.08139 0.00002 0.00000 0.00003 0.00003 2.08142 R16 2.75592 -0.00012 0.00000 -0.00048 -0.00048 2.75543 R17 2.75830 0.00006 0.00000 0.00024 0.00024 2.75854 R18 2.07616 0.00001 0.00000 0.00011 0.00011 2.07627 R19 2.45537 -0.00007 0.00000 -0.00012 -0.00012 2.45525 R20 2.69082 -0.00003 0.00000 -0.00009 -0.00009 2.69073 R21 2.69211 -0.00002 0.00000 -0.00002 -0.00002 2.69209 R22 2.61606 0.00001 0.00000 0.00007 0.00007 2.61613 R23 2.05659 0.00001 0.00000 -0.00003 -0.00003 2.05656 R24 2.66050 -0.00002 0.00000 -0.00008 -0.00008 2.66042 R25 2.05432 0.00000 0.00000 0.00001 0.00001 2.05433 R26 2.66217 -0.00001 0.00000 -0.00000 -0.00000 2.66217 R27 2.70325 0.00001 0.00000 0.00007 0.00007 2.70332 R28 2.61351 -0.00000 0.00000 -0.00002 -0.00002 2.61349 R29 2.05442 0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06089 -0.00000 0.00000 0.00000 0.00000 2.06089 R31 2.35427 -0.00002 0.00000 -0.00003 -0.00003 2.35424 R32 2.35429 -0.00000 0.00000 -0.00002 -0.00002 2.35427 R33 3.93230 -0.00002 0.00000 -0.00027 -0.00027 3.93203 R34 2.63551 -0.00003 0.00000 -0.00003 -0.00003 2.63548 R35 2.06191 -0.00002 0.00000 -0.00002 -0.00002 2.06188 R36 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R37 1.82784 -0.00002 0.00000 -0.00005 -0.00005 1.82779 R38 2.57137 -0.00003 0.00000 -0.00078 -0.00078 2.57059 R39 1.82660 0.00001 0.00000 0.00004 0.00004 1.82664 A1 1.84563 0.00000 0.00000 0.00002 0.00002 1.84565 A2 1.93916 0.00001 0.00000 0.00009 0.00009 1.93925 A3 1.93973 -0.00002 0.00000 -0.00011 -0.00011 1.93962 A4 1.91208 -0.00000 0.00000 -0.00004 -0.00004 1.91204 A5 1.91189 0.00001 0.00000 0.00005 0.00005 1.91195 A6 1.91412 0.00000 0.00000 -0.00001 -0.00001 1.91410 A7 2.06146 -0.00002 0.00000 -0.00008 -0.00008 2.06137 A8 2.17220 0.00001 0.00000 -0.00003 -0.00003 2.17217 A9 2.02519 0.00001 0.00000 0.00006 0.00006 2.02525 A10 2.08578 -0.00001 0.00000 -0.00003 -0.00003 2.08575 A11 2.08654 -0.00001 0.00000 0.00001 0.00001 2.08655 A12 2.11523 -0.00000 0.00000 -0.00004 -0.00004 2.11519 A13 2.08142 0.00001 0.00000 0.00003 0.00003 2.08145 A14 2.12424 0.00002 0.00000 0.00005 0.00005 2.12429 A15 2.07029 -0.00002 0.00000 -0.00026 -0.00026 2.07003 A16 2.08862 0.00000 0.00000 0.00021 0.00021 2.08883 A17 2.11797 0.00004 0.00000 0.00050 0.00050 2.11848 A18 2.05611 -0.00004 0.00000 -0.00017 -0.00017 2.05595 A19 2.10910 0.00000 0.00000 -0.00033 -0.00033 2.10876 A20 1.96232 0.00018 0.00000 0.00119 0.00119 1.96351 A21 1.87510 -0.00006 0.00000 -0.00055 -0.00055 1.87455 A22 1.93023 -0.00002 0.00000 0.00003 0.00003 1.93026 A23 1.91285 0.00001 0.00000 0.00014 0.00014 1.91298 A24 1.89764 -0.00016 0.00000 -0.00092 -0.00092 1.89673 A25 2.06842 -0.00014 0.00000 -0.00095 -0.00095 2.06747 A26 1.93724 -0.00003 0.00000 -0.00028 -0.00027 1.93697 A27 1.84807 0.00030 0.00000 0.00426 0.00426 1.85233 A28 1.94312 0.00010 0.00000 -0.00003 -0.00003 1.94309 A29 1.83789 -0.00012 0.00000 0.00057 0.00056 1.83846 A30 1.80365 -0.00009 0.00000 -0.00366 -0.00366 1.79998 A31 2.15327 -0.00006 0.00000 -0.00005 -0.00005 2.15322 A32 2.09175 0.00007 0.00000 0.00011 0.00011 2.09185 A33 2.03539 -0.00000 0.00000 -0.00005 -0.00005 2.03534 A34 2.12728 0.00001 0.00000 0.00006 0.00006 2.12733 A35 2.08974 -0.00001 0.00000 0.00005 0.00005 2.08979 A36 2.06616 -0.00001 0.00000 -0.00011 -0.00011 2.06605 A37 2.08868 -0.00001 0.00000 -0.00003 -0.00003 2.08864 A38 2.10814 0.00000 0.00000 -0.00003 -0.00003 2.10811 A39 2.08635 0.00001 0.00000 0.00006 0.00006 2.08642 A40 2.09857 0.00000 0.00000 -0.00000 -0.00000 2.09856 A41 2.09202 0.00002 0.00000 0.00002 0.00002 2.09204 A42 2.09258 -0.00002 0.00000 -0.00001 -0.00001 2.09257 A43 2.08264 0.00000 0.00000 0.00001 0.00001 2.08264 A44 2.08961 -0.00001 0.00000 -0.00005 -0.00005 2.08956 A45 2.11092 0.00001 0.00000 0.00004 0.00004 2.11096 A46 2.13382 0.00000 0.00000 0.00002 0.00002 2.13384 A47 2.07240 0.00000 0.00000 0.00001 0.00001 2.07240 A48 2.07697 -0.00000 0.00000 -0.00003 -0.00003 2.07694 A49 2.07787 -0.00003 0.00000 -0.00003 -0.00003 2.07784 A50 2.07850 0.00000 0.00000 -0.00006 -0.00006 2.07844 A51 2.12682 0.00003 0.00000 0.00009 0.00009 2.12690 A52 2.11932 0.00003 0.00000 0.00019 0.00019 2.11951 A53 2.08680 -0.00001 0.00000 -0.00006 -0.00006 2.08673 A54 2.07707 -0.00002 0.00000 -0.00013 -0.00013 2.07695 A55 2.09434 0.00001 0.00000 -0.00005 -0.00005 2.09429 A56 2.07841 -0.00001 0.00000 0.00004 0.00004 2.07845 A57 2.11040 -0.00000 0.00000 0.00002 0.00002 2.11043 A58 1.88281 0.00003 0.00000 0.00048 0.00048 1.88328 A59 1.62392 0.00003 0.00000 -0.00024 -0.00024 1.62368 A60 1.81736 0.00005 0.00000 0.00144 0.00144 1.81880 A61 3.14843 0.00017 0.00000 0.00019 0.00019 3.14862 A62 3.13536 -0.00027 0.00000 -0.00508 -0.00508 3.13029 D1 -3.13784 -0.00001 0.00000 -0.00173 -0.00173 -3.13957 D2 -1.06459 -0.00000 0.00000 -0.00172 -0.00172 -1.06630 D3 1.07200 -0.00001 0.00000 -0.00175 -0.00175 1.07026 D4 -0.00291 0.00001 0.00000 0.00207 0.00207 -0.00084 D5 3.13279 0.00003 0.00000 0.00227 0.00227 3.13506 D6 3.14094 0.00001 0.00000 0.00008 0.00008 3.14102 D7 -0.00000 0.00000 0.00000 -0.00017 -0.00017 -0.00018 D8 0.00543 -0.00000 0.00000 -0.00013 -0.00013 0.00530 D9 -3.13551 -0.00001 0.00000 -0.00038 -0.00038 -3.13589 D10 -3.13691 -0.00003 0.00000 -0.00056 -0.00056 -3.13747 D11 -0.00287 -0.00001 0.00000 0.00011 0.00011 -0.00276 D12 -0.00090 -0.00002 0.00000 -0.00037 -0.00037 -0.00127 D13 3.13315 0.00000 0.00000 0.00030 0.00030 3.13344 D14 -0.00264 0.00002 0.00000 0.00033 0.00033 -0.00231 D15 -3.13438 -0.00002 0.00000 -0.00070 -0.00070 -3.13508 D16 3.13832 0.00002 0.00000 0.00057 0.00057 3.13889 D17 0.00657 -0.00001 0.00000 -0.00046 -0.00046 0.00612 D18 3.13739 -0.00002 0.00000 -0.00011 -0.00011 3.13728 D19 -0.00462 -0.00001 0.00000 -0.00001 -0.00001 -0.00463 D20 -0.01416 0.00001 0.00000 0.00093 0.00093 -0.01323 D21 3.12702 0.00002 0.00000 0.00103 0.00103 3.12805 D22 -1.18898 0.00010 0.00000 0.00924 0.00924 -1.17973 D23 2.98821 0.00002 0.00000 0.00872 0.00872 2.99693 D24 0.93592 0.00001 0.00000 0.00892 0.00892 0.94484 D25 1.95304 0.00009 0.00000 0.00914 0.00914 1.96218 D26 -0.15295 0.00001 0.00000 0.00862 0.00862 -0.14434 D27 -2.20524 -0.00001 0.00000 0.00881 0.00881 -2.19643 D28 0.00928 -0.00001 0.00000 -0.00050 -0.00050 0.00877 D29 -3.13107 -0.00001 0.00000 -0.00079 -0.00079 -3.13186 D30 -3.13273 0.00000 0.00000 -0.00040 -0.00040 -3.13313 D31 0.01011 0.00000 0.00000 -0.00069 -0.00069 0.00942 D32 -3.08888 -0.00002 0.00000 0.00233 0.00232 -3.08656 D33 0.91340 0.00000 0.00000 0.00358 0.00358 0.91698 D34 -1.03231 -0.00003 0.00000 0.00574 0.00574 -1.02658 D35 -1.00475 0.00002 0.00000 0.00248 0.00248 -1.00227 D36 2.99753 0.00004 0.00000 0.00374 0.00374 3.00127 D37 1.05182 0.00001 0.00000 0.00590 0.00589 1.05771 D38 1.05097 0.00000 0.00000 0.00214 0.00214 1.05311 D39 -1.22993 0.00002 0.00000 0.00339 0.00340 -1.22654 D40 3.10754 -0.00001 0.00000 0.00555 0.00555 3.11309 D41 0.93449 -0.00005 0.00000 0.00091 0.00091 0.93540 D42 3.09704 0.00005 0.00000 0.00180 0.00180 3.09884 D43 0.51720 0.00006 0.00000 -0.00505 -0.00505 0.51215 D44 -2.70735 0.00006 0.00000 -0.00484 -0.00484 -2.71219 D45 2.79544 -0.00002 0.00000 -0.00642 -0.00642 2.78902 D46 -0.42910 -0.00002 0.00000 -0.00622 -0.00621 -0.43532 D47 -1.54471 -0.00014 0.00000 -0.01039 -0.01039 -1.55511 D48 1.51393 -0.00015 0.00000 -0.01019 -0.01019 1.50374 D49 0.64695 0.00002 0.00000 -0.03911 -0.03912 0.60782 D50 2.85236 -0.00001 0.00000 -0.03646 -0.03645 2.81590 D51 -1.39238 -0.00006 0.00000 -0.03882 -0.03881 -1.43119 D52 3.05612 -0.00000 0.00000 0.00020 0.00020 3.05632 D53 -0.08955 0.00000 0.00000 0.00001 0.00001 -0.08953 D54 -0.00500 -0.00000 0.00000 -0.00001 -0.00001 -0.00500 D55 3.13252 0.00000 0.00000 -0.00019 -0.00019 3.13233 D56 -3.06016 0.00002 0.00000 0.00009 0.00009 -3.06007 D57 0.08468 0.00000 0.00000 -0.00028 -0.00028 0.08440 D58 0.00396 0.00001 0.00000 0.00028 0.00028 0.00424 D59 -3.13439 -0.00000 0.00000 -0.00009 -0.00009 -3.13447 D60 0.00278 -0.00001 0.00000 -0.00019 -0.00019 0.00259 D61 3.13875 0.00000 0.00000 -0.00024 -0.00024 3.13851 D62 -3.13479 -0.00001 0.00000 -0.00000 -0.00000 -3.13479 D63 0.00119 -0.00000 0.00000 -0.00006 -0.00006 0.00113 D64 0.00071 0.00001 0.00000 0.00011 0.00011 0.00083 D65 3.13613 0.00001 0.00000 0.00010 0.00010 3.13622 D66 -3.13534 -0.00000 0.00000 0.00017 0.00017 -3.13517 D67 0.00008 0.00000 0.00000 0.00015 0.00015 0.00023 D68 -0.00173 0.00000 0.00000 0.00016 0.00016 -0.00157 D69 3.13389 -0.00000 0.00000 0.00009 0.00009 3.13398 D70 -3.13714 -0.00000 0.00000 0.00017 0.00017 -3.13697 D71 -0.00152 -0.00000 0.00000 0.00011 0.00011 -0.00141 D72 -3.14021 -0.00001 0.00000 -0.00097 -0.00097 -3.14118 D73 0.00255 -0.00001 0.00000 -0.00097 -0.00097 0.00157 D74 -0.00477 -0.00001 0.00000 -0.00099 -0.00099 -0.00576 D75 3.13798 -0.00001 0.00000 -0.00099 -0.00099 3.13699 D76 -0.00071 -0.00001 0.00000 -0.00036 -0.00036 -0.00107 D77 3.13763 0.00000 0.00000 0.00001 0.00001 3.13764 D78 -3.13626 -0.00001 0.00000 -0.00029 -0.00029 -3.13655 D79 0.00208 0.00001 0.00000 0.00008 0.00008 0.00216 D80 -2.11677 -0.00002 0.00000 -0.00150 -0.00150 -2.11827 D81 -0.00663 0.00002 0.00000 0.00070 0.00070 -0.00594 D82 -3.14054 0.00000 0.00000 0.00002 0.00002 -3.14052 D83 3.13372 0.00002 0.00000 0.00098 0.00098 3.13470 D84 -0.00018 0.00000 0.00000 0.00030 0.00030 0.00012 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.057377 0.001800 NO RMS Displacement 0.008237 0.001200 NO Predicted change in Energy=-5.410694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977576 -0.996316 -0.693184 2 8 0 -6.256987 -0.364815 0.368442 3 6 0 -4.927127 -0.100035 0.177342 4 6 0 -4.216610 -0.407184 -0.993240 5 6 0 -2.855822 -0.089166 -1.078520 6 6 0 -2.177695 0.533803 -0.023001 7 6 0 -0.698792 0.870657 -0.121621 8 6 0 0.177936 -0.367944 -0.158065 9 6 0 1.627096 -0.193933 -0.181567 10 6 0 2.291963 0.918810 0.407638 11 6 0 3.672900 1.004510 0.454796 12 6 0 4.454473 -0.029618 -0.094495 13 6 0 3.836040 -1.146309 -0.690434 14 6 0 2.455317 -1.216099 -0.728092 15 1 0 1.982163 -2.081188 -1.194035 16 1 0 4.447683 -1.936673 -1.118360 17 7 0 5.881759 0.057778 -0.053929 18 8 0 6.558601 -0.865740 -0.544896 19 8 0 6.412778 1.054357 0.472318 20 1 0 4.161952 1.863894 0.906559 21 1 0 1.708399 1.733087 0.832812 22 1 0 -0.154037 -1.061949 -0.942489 23 1 0 -0.440436 1.480574 0.758390 24 6 0 -2.909535 0.839842 1.135437 25 6 0 -4.264451 0.527570 1.243594 26 1 0 -4.824654 0.769942 2.146521 27 1 0 -2.412075 1.333529 1.971685 28 1 0 -2.320403 -0.329056 -1.997229 29 1 0 -4.703814 -0.888353 -1.837772 30 1 0 -8.003392 -1.107969 -0.330375 31 1 0 -6.973546 -0.373819 -1.599767 32 1 0 -6.558544 -1.986843 -0.922440 33 8 0 -0.432395 1.666472 -1.314015 34 1 0 -1.023726 2.431733 -1.298998 35 1 0 -0.072179 -1.019605 0.937773 36 8 0 -0.322971 -1.715117 2.079605 37 1 0 -1.263774 -1.567686 2.245441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430066 0.000000 3 C 2.401140 1.369363 0.000000 4 C 2.839021 2.453388 1.403367 0.000000 5 C 4.237954 3.706428 2.422315 1.400054 0.000000 6 C 5.082250 4.195399 2.828651 2.446221 1.400738 7 C 6.575363 5.714901 4.348614 3.842869 2.547489 8 C 7.202955 6.456428 5.123080 4.473376 3.182553 9 C 8.657133 7.905092 6.564714 5.903659 4.572970 10 C 9.529106 8.644871 7.294268 6.788390 5.452007 11 C 10.897422 10.024230 8.675107 8.144573 6.794954 12 C 11.488458 10.726698 9.385802 8.725708 7.376467 13 C 10.814657 10.178466 8.867967 8.092168 6.785955 14 C 9.435518 8.822206 7.521031 6.726014 5.440678 15 H 9.039066 8.559840 7.317372 6.423970 5.233315 16 H 11.471774 10.921139 9.640495 8.799146 7.533662 17 N 12.918291 12.153442 10.812512 10.152613 8.798676 18 O 13.537619 12.857854 11.533858 10.794279 9.461458 19 O 13.596515 12.749423 11.402328 10.829028 9.466768 20 H 11.611591 10.668224 9.327386 8.886357 7.550109 21 H 9.231709 8.250104 6.915214 6.559036 5.273131 22 H 6.828407 6.280966 4.996168 4.115312 2.874796 23 H 7.139765 6.114719 4.792321 4.570704 3.416492 24 C 4.823307 3.639357 2.423220 2.791915 2.401572 25 C 3.665294 2.352115 1.403539 2.424764 2.785105 26 H 3.977269 2.549671 2.155233 3.407851 3.874952 27 H 5.776980 4.498679 3.405916 3.882939 3.394809 28 H 4.882113 4.592861 3.402385 2.147021 1.090068 29 H 2.547888 2.748421 2.175315 1.087255 2.151798 30 H 1.093798 2.022511 3.276753 3.907711 5.300486 31 H 1.099732 2.094608 2.724134 2.823063 4.160334 32 H 1.099678 2.094824 2.726002 2.825773 4.163615 33 O 7.093326 6.393956 5.054435 4.327035 3.001787 34 H 6.896873 6.163445 4.881185 4.283392 3.124119 35 H 7.095426 6.245378 4.999438 4.613044 3.560874 36 O 7.244916 6.321705 5.236922 5.129668 4.362661 37 H 6.450543 5.468291 4.455467 4.533769 3.971064 6 7 8 9 10 6 C 0.000000 7 C 1.519984 0.000000 8 C 2.525943 1.517931 0.000000 9 C 3.877006 2.558652 1.459759 0.000000 10 C 4.506831 3.037606 2.538674 1.423871 0.000000 11 C 5.888915 4.411560 3.804472 2.454901 1.384397 12 C 6.656441 5.231383 4.290369 2.833486 2.414146 13 C 6.279590 4.995638 3.777697 2.458740 2.802615 14 C 5.002411 3.830243 2.496150 1.424593 2.423717 15 H 5.051130 4.129283 2.695119 2.170920 3.414867 16 H 7.155326 5.946494 4.649066 3.445350 3.889676 17 N 8.073559 6.630913 5.720636 4.264013 3.720357 18 O 8.863067 7.474221 6.411733 4.990298 4.721878 19 O 8.620472 7.138692 6.426007 4.988842 4.123551 20 H 6.544031 5.066607 4.689020 3.441535 2.153825 21 H 4.156010 2.729339 2.781813 2.179216 1.088286 22 H 2.736252 2.169228 1.098713 2.122472 3.424787 23 H 2.127208 1.101438 2.153902 2.821733 2.811514 24 C 1.404004 2.543331 3.558704 4.835722 5.252762 25 C 2.441076 3.833464 4.743563 6.104258 6.621061 26 H 3.430595 4.709283 5.624217 6.926336 7.327490 27 H 2.161775 2.744362 3.760187 4.825406 4.974557 28 H 2.159275 2.754422 3.102536 4.347140 5.349250 29 H 3.420117 4.698882 5.188807 6.580703 7.566280 30 H 6.060416 7.570715 8.216535 9.674911 10.518880 31 H 5.129343 6.565530 7.295358 8.718641 9.568188 32 H 5.133663 6.568358 6.970314 8.412379 9.409751 33 O 2.448618 1.458113 2.418176 2.997507 3.308355 34 H 2.561630 1.982109 3.253293 3.894821 4.024343 35 H 2.787357 2.255671 1.299261 2.195949 3.102848 36 O 3.594245 3.416558 2.659502 3.351069 4.070740 37 H 3.224489 3.444953 3.048729 4.016801 4.712053 11 12 13 14 15 11 C 0.000000 12 C 1.407834 0.000000 13 C 2.442169 1.408758 0.000000 14 C 2.795145 2.409524 1.382999 0.000000 15 H 3.885713 3.395621 2.136463 1.090576 0.000000 16 H 3.424276 2.164533 1.087154 2.154311 2.470911 17 N 2.456452 1.430535 2.457626 3.717225 4.591499 18 O 3.581129 2.308531 2.740846 4.122287 4.779381 19 O 2.740387 2.308947 3.582527 4.717780 5.677915 20 H 1.087107 2.161727 3.423145 3.882144 4.972690 21 H 2.129081 3.392337 3.890766 3.419358 4.328019 22 H 4.568163 4.798246 3.998921 2.622682 2.380225 23 H 4.151908 5.193094 5.223778 4.226945 4.729386 24 C 6.619580 7.516468 7.265080 6.039973 6.155287 25 C 7.990696 8.838584 8.494721 7.216870 7.194986 26 H 8.667490 9.579334 9.312785 8.075007 8.100679 27 H 6.279820 7.299092 7.230175 6.122166 6.402453 28 H 6.611392 7.043365 6.346448 5.020464 4.714568 29 H 8.888652 9.362192 8.620443 7.252032 6.821989 30 H 11.891798 12.506673 11.844968 10.466827 10.069973 31 H 10.930135 11.531866 10.875238 9.506457 9.126031 32 H 10.748369 11.216183 10.431094 9.048841 8.545545 33 O 4.518886 5.314642 5.149770 4.122063 4.459758 34 H 5.212587 6.125336 6.065482 5.073102 5.423360 35 H 4.284382 4.747234 4.235716 3.033472 3.145136 36 O 5.099349 5.512856 5.029317 3.981340 4.020493 37 H 5.847508 6.367047 5.899578 4.774636 4.757077 16 17 18 19 20 16 H 0.000000 17 N 2.677204 0.000000 18 O 2.435515 1.245812 0.000000 19 O 3.916391 1.245828 2.177788 0.000000 20 H 4.315814 2.672513 3.911719 2.431076 0.000000 21 H 4.977739 4.583656 5.672428 4.766740 2.458144 22 H 4.687419 6.202754 6.727265 7.042974 5.532386 23 H 6.252477 6.531030 7.496016 6.872411 4.620699 24 C 8.180299 8.905788 9.766172 9.348329 7.148915 25 C 9.356954 10.239621 11.057959 10.718002 8.538361 26 H 10.196148 10.953375 11.810913 11.365021 9.137468 27 H 8.203590 8.632400 9.573035 8.955672 6.680839 28 H 7.011692 8.438099 9.012991 9.180465 7.433837 29 H 9.239395 10.776437 11.336403 11.519082 9.680290 30 H 12.503477 13.936743 14.565587 14.599517 12.584020 31 H 11.537710 12.955106 13.582111 13.620826 11.631352 32 H 11.008085 12.637086 13.170380 13.395874 11.537004 33 O 6.069275 6.636584 7.475136 7.100849 5.106657 34 H 7.003708 7.407536 8.302631 7.767645 5.663761 35 H 5.049539 6.131362 6.796266 6.824415 5.122832 36 O 5.747626 6.796602 7.413871 7.458127 5.856610 37 H 6.638678 7.680356 8.334762 8.303524 6.557960 21 22 23 24 25 21 H 0.000000 22 H 3.799025 0.000000 23 H 2.164900 3.072367 0.000000 24 C 4.713256 3.940476 2.578595 0.000000 25 C 6.107122 4.919454 3.970734 1.394636 0.000000 26 H 6.733072 5.891729 4.653308 2.166762 1.089885 27 H 4.293598 4.396529 2.319713 1.091102 2.147320 28 H 5.337865 2.518482 3.795059 3.395143 3.875056 29 H 7.424314 4.640273 5.525239 3.878926 3.419458 30 H 10.185454 7.873320 8.067482 5.647119 4.374019 31 H 9.259194 6.885582 7.188965 5.046831 4.029442 32 H 9.233696 6.470977 7.230451 5.053739 4.034457 33 O 3.032541 2.767635 2.080741 3.580413 4.745852 34 H 3.535142 3.617910 2.340465 3.466535 4.537940 35 H 3.280059 1.882519 2.533513 3.398117 4.479109 36 O 4.191785 3.096485 3.460036 3.756272 4.611271 37 H 4.660947 3.413236 3.490142 3.120388 3.794450 26 27 28 29 30 26 H 0.000000 27 H 2.483694 0.000000 28 H 4.964850 4.304053 0.000000 29 H 4.317307 4.969989 2.453342 0.000000 30 H 4.445890 6.520983 5.973397 3.634239 0.000000 31 H 4.467729 6.039647 4.670302 2.339461 1.791902 32 H 4.474904 6.049301 4.676032 2.341909 1.791800 33 O 5.663128 3.850430 2.830811 5.004645 8.123119 34 H 5.392606 3.718996 3.129033 4.985608 7.885648 35 H 5.220112 3.475821 3.761064 5.401195 8.032443 36 O 5.142484 3.697330 4.746733 5.934742 8.072515 37 H 4.260769 3.132185 4.544327 5.382192 7.229704 31 32 33 34 35 31 H 0.000000 32 H 1.798011 0.000000 33 O 6.857923 7.143512 0.000000 34 H 6.584979 7.092237 0.967224 0.000000 35 H 7.381396 6.816808 3.523537 4.221412 0.000000 36 O 7.717967 6.925929 4.792054 5.394662 1.360299 37 H 6.986590 6.184316 4.880645 5.349394 1.852103 36 37 36 O 0.000000 37 H 0.966617 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989182 -0.968182 -0.507586 2 8 0 -6.259932 -0.127123 0.390137 3 6 0 -4.924009 0.061542 0.155893 4 6 0 -4.215205 -0.516232 -0.908631 5 6 0 -2.847686 -0.252388 -1.051559 6 6 0 -2.161041 0.579810 -0.158232 7 6 0 -0.674982 0.856675 -0.317369 8 6 0 0.175654 -0.374954 -0.065133 9 6 0 1.628238 -0.239109 -0.114551 10 6 0 2.313879 0.964860 0.213721 11 6 0 3.696103 1.032014 0.252491 12 6 0 4.458055 -0.114619 -0.041887 13 6 0 3.818783 -1.324863 -0.375416 14 6 0 2.437068 -1.374379 -0.408526 15 1 0 1.947786 -2.313025 -0.671019 16 1 0 4.415461 -2.203328 -0.608179 17 7 0 5.886680 -0.048210 -0.009512 18 8 0 6.546007 -1.071883 -0.273007 19 8 0 6.436325 1.031004 0.282509 20 1 0 4.201217 1.961587 0.502602 21 1 0 1.745787 1.865441 0.438648 22 1 0 -0.167546 -1.221777 -0.675275 23 1 0 -0.407551 1.644663 0.404241 24 6 0 -2.891136 1.154173 0.894526 25 6 0 -4.252759 0.900984 1.058490 26 1 0 -4.811524 1.352198 1.878270 27 1 0 -2.386916 1.814398 1.601894 28 1 0 -2.313581 -0.704269 -1.887492 29 1 0 -4.708873 -1.166339 -1.626807 30 1 0 -8.018631 -0.974820 -0.138011 31 1 0 -6.968263 -0.567072 -1.531346 32 1 0 -6.590113 -1.992884 -0.503287 33 8 0 -0.386913 1.356806 -1.656390 34 1 0 -0.962081 2.117032 -1.819976 35 1 0 -0.092701 -0.756853 1.147393 36 8 0 -0.362847 -1.171042 2.414628 37 1 0 -1.301029 -0.971574 2.534521 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0579102 0.0961065 0.0955356 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4657959045 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999871 -0.016086 0.000021 -0.000034 Ang= -1.84 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25456707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 761. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1972 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1295. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1858 1150. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869031 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0062 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 0.000000459 -0.000002316 0.000001202 2 8 0.000000354 0.000001726 -0.000000052 3 6 -0.000000548 -0.000007063 -0.000001920 4 6 -0.000003244 -0.000001253 0.000000881 5 6 -0.000000753 -0.000004162 0.000004766 6 6 0.000001824 0.000018164 -0.000003012 7 6 -0.000011519 -0.000060793 0.000032026 8 6 0.000000886 0.000038083 -0.000032287 9 6 -0.000009308 -0.000010822 0.000013738 10 6 0.000003244 0.000007638 0.000007318 11 6 -0.000005094 0.000003141 -0.000002793 12 6 0.000005823 -0.000000282 -0.000001478 13 6 0.000001253 -0.000000095 0.000001370 14 6 -0.000000257 -0.000003704 -0.000000045 15 1 -0.000000350 -0.000001241 0.000000949 16 1 -0.000001094 0.000000102 0.000002518 17 7 -0.000008498 0.000001088 -0.000000529 18 8 0.000007136 0.000004394 -0.000005576 19 8 0.000000379 -0.000002179 0.000003914 20 1 -0.000000291 0.000001510 -0.000001990 21 1 -0.000000081 -0.000002309 -0.000002459 22 1 0.000012698 0.000007073 -0.000007301 23 1 0.000008536 0.000003522 -0.000008314 24 6 0.000002497 -0.000007590 0.000004829 25 6 0.000004187 0.000002322 0.000001491 26 1 -0.000000174 0.000001973 -0.000000877 27 1 -0.000001836 0.000008071 -0.000003055 28 1 -0.000002647 0.000002108 -0.000004078 29 1 0.000000753 -0.000001449 0.000001166 30 1 0.000000169 -0.000001552 0.000000789 31 1 0.000000010 -0.000001573 -0.000000094 32 1 -0.000000276 -0.000001856 0.000000357 33 8 0.000002544 0.000024693 -0.000023854 34 1 0.000000152 0.000004114 -0.000013808 35 1 0.000004936 -0.000042185 0.000008033 36 8 -0.000025675 0.000003927 0.000054420 37 1 0.000013808 0.000018775 -0.000026244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060793 RMS 0.000012530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091037 RMS 0.000012196 Search for a saddle point. Step number 53 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06049 -0.00012 0.00268 0.00269 0.00404 Eigenvalues --- 0.00443 0.00460 0.00594 0.01358 0.01447 Eigenvalues --- 0.01584 0.01704 0.01752 0.01799 0.01836 Eigenvalues --- 0.01995 0.02036 0.02085 0.02147 0.02278 Eigenvalues --- 0.02293 0.02396 0.02419 0.02498 0.02724 Eigenvalues --- 0.02791 0.02807 0.02856 0.03222 0.04226 Eigenvalues --- 0.04719 0.05085 0.05381 0.06493 0.06686 Eigenvalues --- 0.07612 0.07964 0.08309 0.08406 0.09710 Eigenvalues --- 0.10785 0.10797 0.11078 0.11345 0.11410 Eigenvalues --- 0.11729 0.11772 0.12382 0.12454 0.12558 Eigenvalues --- 0.12967 0.15034 0.15883 0.16802 0.17320 Eigenvalues --- 0.17787 0.18079 0.18105 0.18413 0.18843 Eigenvalues --- 0.19421 0.19792 0.21038 0.21717 0.21879 Eigenvalues --- 0.22143 0.24122 0.25574 0.27966 0.29326 Eigenvalues --- 0.32093 0.32680 0.32994 0.33155 0.33913 Eigenvalues --- 0.34037 0.34271 0.34549 0.35488 0.35679 Eigenvalues --- 0.35739 0.35852 0.36105 0.36482 0.36516 Eigenvalues --- 0.36713 0.36788 0.37425 0.39425 0.40390 Eigenvalues --- 0.41135 0.41960 0.44200 0.44872 0.45247 Eigenvalues --- 0.45920 0.46422 0.49081 0.49872 0.50495 Eigenvalues --- 0.51796 0.52328 0.52352 0.52579 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 0.82559 -0.52110 0.06702 0.05677 0.05149 D35 D33 D39 R17 R16 1 -0.05120 0.05031 0.04938 0.04590 -0.04566 RFO step: Lambda0=4.154676787D-09 Lambda=-1.21504872D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04216459 RMS(Int)= 0.02955856 Iteration 2 RMS(Cart)= 0.02529625 RMS(Int)= 0.00475985 Iteration 3 RMS(Cart)= 0.00479733 RMS(Int)= 0.00009868 Iteration 4 RMS(Cart)= 0.00009437 RMS(Int)= 0.00000812 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00000 0.00000 0.00020 0.00020 2.70263 R2 2.06698 0.00000 0.00000 -0.00003 -0.00003 2.06694 R3 2.07819 0.00000 0.00000 -0.00005 -0.00005 2.07814 R4 2.07809 0.00000 0.00000 -0.00006 -0.00006 2.07803 R5 2.58772 -0.00000 0.00000 -0.00023 -0.00023 2.58749 R6 2.65198 -0.00000 0.00000 -0.00019 -0.00019 2.65179 R7 2.65230 0.00000 0.00000 0.00024 0.00024 2.65255 R8 2.64572 0.00000 0.00000 -0.00018 -0.00018 2.64553 R9 2.05461 -0.00000 0.00000 0.00004 0.00004 2.05465 R10 2.64701 0.00000 0.00000 -0.00002 -0.00002 2.64699 R11 2.05993 0.00000 0.00000 -0.00014 -0.00014 2.05979 R12 2.87235 -0.00000 0.00000 0.00058 0.00058 2.87293 R13 2.65318 0.00000 0.00000 0.00032 0.00032 2.65350 R14 2.86847 -0.00001 0.00000 0.00065 0.00065 2.86912 R15 2.08142 -0.00001 0.00000 -0.00003 -0.00003 2.08138 R16 2.75543 0.00004 0.00000 0.00065 0.00065 2.75609 R17 2.75854 -0.00001 0.00000 -0.00048 -0.00048 2.75807 R18 2.07627 -0.00000 0.00000 -0.00023 -0.00023 2.07604 R19 2.45525 0.00004 0.00000 0.00739 0.00739 2.46264 R20 2.69073 0.00000 0.00000 0.00062 0.00062 2.69135 R21 2.69209 0.00000 0.00000 0.00017 0.00017 2.69226 R22 2.61613 -0.00000 0.00000 -0.00027 -0.00027 2.61586 R23 2.05656 -0.00000 0.00000 0.00015 0.00015 2.05671 R24 2.66042 0.00000 0.00000 0.00019 0.00019 2.66061 R25 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05434 R26 2.66217 0.00000 0.00000 0.00004 0.00004 2.66220 R27 2.70332 -0.00000 0.00000 -0.00041 -0.00041 2.70291 R28 2.61349 0.00000 0.00000 -0.00003 -0.00003 2.61345 R29 2.05442 -0.00000 0.00000 0.00003 0.00003 2.05445 R30 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R31 2.35424 0.00000 0.00000 0.00008 0.00008 2.35432 R32 2.35427 -0.00000 0.00000 0.00017 0.00017 2.35445 R33 3.93203 0.00001 0.00000 -0.00208 -0.00208 3.92995 R34 2.63548 -0.00000 0.00000 0.00012 0.00012 2.63560 R35 2.06188 0.00000 0.00000 0.00031 0.00031 2.06220 R36 2.05959 0.00000 0.00000 -0.00002 -0.00002 2.05957 R37 1.82779 0.00000 0.00000 0.00023 0.00023 1.82801 R38 2.57059 0.00001 0.00000 -0.00813 -0.00813 2.56247 R39 1.82664 -0.00002 0.00000 -0.00007 -0.00007 1.82657 A1 1.84565 -0.00000 0.00000 0.00004 0.00004 1.84569 A2 1.93925 -0.00000 0.00000 -0.00029 -0.00029 1.93896 A3 1.93962 0.00000 0.00000 0.00012 0.00012 1.93974 A4 1.91204 0.00000 0.00000 0.00007 0.00007 1.91210 A5 1.91195 -0.00000 0.00000 -0.00007 -0.00007 1.91187 A6 1.91410 -0.00000 0.00000 0.00013 0.00013 1.91423 A7 2.06137 0.00000 0.00000 -0.00001 -0.00001 2.06136 A8 2.17217 -0.00000 0.00000 0.00006 0.00006 2.17223 A9 2.02525 0.00000 0.00000 0.00001 0.00001 2.02526 A10 2.08575 -0.00000 0.00000 -0.00008 -0.00008 2.08567 A11 2.08655 0.00000 0.00000 0.00001 0.00001 2.08656 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0.01475 0.01475 3.11359 D43 0.51215 -0.00001 0.00000 0.03017 0.03016 0.54231 D44 -2.71219 -0.00000 0.00000 0.02892 0.02892 -2.68327 D45 2.78902 -0.00000 0.00000 0.03254 0.03255 2.82157 D46 -0.43532 0.00001 0.00000 0.03130 0.03130 -0.40402 D47 -1.55511 0.00002 0.00000 0.04738 0.04737 -1.50773 D48 1.50374 0.00003 0.00000 0.04613 0.04613 1.54987 D49 0.60782 0.00000 0.00000 -0.42696 -0.42701 0.18081 D50 2.81590 -0.00001 0.00000 -0.43283 -0.43285 2.38305 D51 -1.43119 0.00001 0.00000 -0.42634 -0.42628 -1.85747 D52 3.05632 0.00001 0.00000 -0.00195 -0.00195 3.05438 D53 -0.08953 0.00001 0.00000 0.00206 0.00206 -0.08748 D54 -0.00500 0.00000 0.00000 -0.00073 -0.00073 -0.00574 D55 3.13233 -0.00000 0.00000 0.00327 0.00327 3.13559 D56 -3.06007 -0.00001 0.00000 0.00027 0.00026 -3.05980 D57 0.08440 -0.00000 0.00000 0.00149 0.00149 0.08590 D58 0.00424 -0.00000 0.00000 -0.00082 -0.00082 0.00342 D59 -3.13447 0.00000 0.00000 0.00041 0.00041 -3.13407 D60 0.00259 0.00000 0.00000 0.00143 0.00143 0.00402 D61 3.13851 -0.00000 0.00000 0.00249 0.00249 3.14100 D62 -3.13479 0.00000 0.00000 -0.00252 -0.00252 -3.13731 D63 0.00113 0.00000 0.00000 -0.00146 -0.00146 -0.00033 D64 0.00083 -0.00000 0.00000 -0.00059 -0.00059 0.00023 D65 3.13622 -0.00000 0.00000 0.00005 0.00005 3.13627 D66 -3.13517 0.00000 0.00000 -0.00164 -0.00164 -3.13680 D67 0.00023 -0.00000 0.00000 -0.00100 -0.00100 -0.00077 D68 -0.00157 0.00000 0.00000 -0.00091 -0.00091 -0.00248 D69 3.13398 0.00000 0.00000 -0.00127 -0.00127 3.13271 D70 -3.13697 0.00000 0.00000 -0.00155 -0.00155 -3.13852 D71 -0.00141 0.00000 0.00000 -0.00192 -0.00192 -0.00333 D72 -3.14118 0.00001 0.00000 0.00566 0.00566 -3.13552 D73 0.00157 0.00001 0.00000 0.00588 0.00588 0.00745 D74 -0.00576 0.00001 0.00000 0.00630 0.00630 0.00054 D75 3.13699 0.00001 0.00000 0.00652 0.00652 -3.13968 D76 -0.00107 0.00000 0.00000 0.00163 0.00163 0.00056 D77 3.13764 -0.00000 0.00000 0.00040 0.00040 3.13804 D78 -3.13655 0.00000 0.00000 0.00200 0.00200 -3.13455 D79 0.00216 -0.00000 0.00000 0.00077 0.00077 0.00292 D80 -2.11827 -0.00000 0.00000 -0.01275 -0.01275 -2.13102 D81 -0.00594 -0.00000 0.00000 -0.00190 -0.00190 -0.00783 D82 -3.14052 -0.00000 0.00000 -0.00074 -0.00074 -3.14125 D83 3.13470 -0.00000 0.00000 -0.00394 -0.00394 3.13076 D84 0.00012 -0.00000 0.00000 -0.00278 -0.00278 -0.00266 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.647802 0.001800 NO RMS Displacement 0.066349 0.001200 NO Predicted change in Energy=-3.904911D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.980863 -1.007332 -0.710763 2 8 0 -6.258964 -0.390638 0.358789 3 6 0 -4.930229 -0.120234 0.168629 4 6 0 -4.221459 -0.409531 -1.007428 5 6 0 -2.861536 -0.087772 -1.090845 6 6 0 -2.182653 0.522928 -0.028678 7 6 0 -0.704407 0.863821 -0.127969 8 6 0 0.174957 -0.373340 -0.164099 9 6 0 1.623938 -0.199683 -0.185514 10 6 0 2.292412 0.893752 0.435685 11 6 0 3.673449 0.974960 0.483707 12 6 0 4.452350 -0.043237 -0.098415 13 6 0 3.830597 -1.139854 -0.727310 14 6 0 2.449699 -1.206376 -0.763792 15 1 0 1.974210 -2.056071 -1.255001 16 1 0 4.439936 -1.917295 -1.181433 17 7 0 5.879675 0.039470 -0.057089 18 8 0 6.553385 -0.867056 -0.582897 19 8 0 6.414361 1.014613 0.504626 20 1 0 4.164745 1.818435 0.962228 21 1 0 1.711627 1.694840 0.888993 22 1 0 -0.154960 -1.068630 -0.948081 23 1 0 -0.445171 1.476597 0.749773 24 6 0 -2.913118 0.812974 1.134933 25 6 0 -4.266848 0.494904 1.241853 26 1 0 -4.825978 0.724093 2.148870 27 1 0 -2.416272 1.300209 1.975534 28 1 0 -2.327944 -0.313776 -2.014038 29 1 0 -4.709231 -0.879378 -1.858009 30 1 0 -8.005195 -1.128125 -0.346746 31 1 0 -6.981463 -0.370095 -1.607020 32 1 0 -6.559505 -1.992672 -0.957294 33 8 0 -0.443900 1.660136 -1.321752 34 1 0 -1.028320 2.430617 -1.297961 35 1 0 -0.078161 -1.008884 0.945078 36 8 0 -0.343924 -1.676346 2.095121 37 1 0 -1.116721 -1.224883 2.460147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430171 0.000000 3 C 2.401119 1.369239 0.000000 4 C 2.838959 2.453229 1.403266 0.000000 5 C 4.237796 3.706168 2.422151 1.399956 0.000000 6 C 5.082298 4.195360 2.828738 2.446254 1.400726 7 C 6.575315 5.715217 4.349012 3.842464 2.546736 8 C 7.204620 6.455157 5.122274 4.476717 3.187585 9 C 8.658567 7.903978 6.564208 5.906627 4.577294 10 C 9.535308 8.647636 7.298358 6.797914 5.464143 11 C 10.902780 10.026629 8.678825 8.152906 6.805486 12 C 11.490118 10.726694 9.386694 8.729000 7.381045 13 C 10.812285 10.175469 8.865348 8.089959 6.784075 14 C 9.432811 8.818527 7.517476 6.722995 5.437596 15 H 9.032684 8.553546 7.310640 6.415505 5.223561 16 H 11.466657 10.916475 9.635979 8.793372 7.527739 17 N 12.919618 12.153374 10.813439 10.155671 8.803045 18 O 13.535579 12.855739 11.532385 10.792906 9.460762 19 O 13.601377 12.751830 11.406160 10.836751 9.476447 20 H 11.619313 10.672293 9.333101 8.897853 7.564215 21 H 9.242313 8.255947 6.922981 6.574671 5.292569 22 H 6.830303 6.279049 4.994966 4.119994 2.882363 23 H 7.142712 6.118793 4.796180 4.572262 3.416715 24 C 4.823553 3.639474 2.423501 2.792129 2.401685 25 C 3.665419 2.352129 1.403667 2.424733 2.784941 26 H 3.977293 2.549601 2.155252 3.407750 3.874779 27 H 5.777234 4.498790 3.406251 3.883294 3.395207 28 H 4.881516 4.592290 3.401966 2.146586 1.089992 29 H 2.548109 2.748587 2.175408 1.087274 2.151548 30 H 1.093780 2.022619 3.276716 3.907625 5.300306 31 H 1.099704 2.094476 2.724504 2.824657 4.161724 32 H 1.099644 2.094973 2.725485 2.824059 4.161905 33 O 7.086648 6.390999 5.051544 4.318828 2.992234 34 H 6.899063 6.169598 4.886985 4.283338 3.121837 35 H 7.098529 6.239255 4.993510 4.619353 3.569398 36 O 7.236679 6.297269 5.212202 5.125028 4.360311 37 H 6.670094 5.617324 4.584118 4.725280 4.116666 6 7 8 9 10 6 C 0.000000 7 C 1.520289 0.000000 8 C 2.525859 1.518274 0.000000 9 C 3.877744 2.560379 1.459507 0.000000 10 C 4.514350 3.049513 2.539464 1.424200 0.000000 11 C 5.895829 4.421778 3.804867 2.455227 1.384256 12 C 6.659479 5.236007 4.290614 2.834074 2.414237 13 C 6.277905 4.994014 3.777360 2.459025 2.802520 14 C 4.998956 3.826012 2.495602 1.424682 2.423638 15 H 5.043274 4.119582 2.694246 2.170868 3.414839 16 H 7.151378 5.942109 4.648528 3.445561 3.889590 17 N 8.076860 6.635866 5.720635 4.264386 3.720360 18 O 8.863271 7.475188 6.411200 4.990265 4.721635 19 O 8.627562 7.148411 6.426801 4.989886 4.124297 20 H 6.553601 5.080202 4.689445 3.441775 2.153582 21 H 4.169043 2.749914 2.783474 2.179787 1.088366 22 H 2.736768 2.169987 1.098591 2.121569 3.428612 23 H 2.129393 1.101421 2.154528 2.822391 2.816509 24 C 1.404171 2.544781 3.554017 4.832591 5.252906 25 C 2.441087 3.834514 4.739218 6.100917 6.620641 26 H 3.430649 4.710719 5.618144 6.921281 7.323611 27 H 2.162316 2.746933 3.754100 4.821110 4.970720 28 H 2.159360 2.753155 3.112931 4.355903 5.367212 29 H 3.420016 4.697914 5.194295 6.585457 7.578128 30 H 6.060457 7.570813 8.216931 9.675133 10.523350 31 H 5.130033 6.565941 7.300438 8.723683 9.579912 32 H 5.132972 6.567306 6.971684 8.413037 9.414259 33 O 2.447150 1.458458 2.420366 3.004317 3.341157 34 H 2.565705 1.982083 3.255103 3.897498 4.049042 35 H 2.779125 2.247362 1.303172 2.197768 3.082064 36 O 3.567668 3.394779 2.659160 3.354744 4.038490 37 H 3.222624 3.351273 3.046346 3.944841 4.495471 11 12 13 14 15 11 C 0.000000 12 C 1.407933 0.000000 13 C 2.442067 1.408778 0.000000 14 C 2.795004 2.409613 1.382981 0.000000 15 H 3.885572 3.395640 2.136371 1.090576 0.000000 16 H 3.424227 2.164527 1.087169 2.154269 2.470724 17 N 2.456631 1.430317 2.457381 3.717028 4.591181 18 O 3.581159 2.308192 2.740228 4.121663 4.778527 19 O 2.741279 2.309154 3.582629 4.718075 5.678057 20 H 1.087108 2.161828 3.423108 3.882012 4.972559 21 H 2.128668 3.392262 3.890752 3.419576 4.328394 22 H 4.569791 4.795901 3.992301 2.614800 2.366982 23 H 4.157579 5.197598 5.225876 4.227233 4.727818 24 C 6.620665 7.516938 7.263551 6.036782 6.150543 25 C 7.990842 8.838005 8.492270 7.213111 7.189754 26 H 8.664639 9.577393 9.310370 8.071294 8.096802 27 H 6.278220 7.299594 7.230674 6.120829 6.401352 28 H 6.626937 7.050900 6.345526 5.018538 4.703218 29 H 8.898962 9.366422 8.618293 7.249448 6.812973 30 H 11.895518 12.507161 11.841914 10.463501 10.063525 31 H 10.941091 11.537539 10.875066 9.505641 9.119787 32 H 10.751589 11.216012 10.427579 9.045521 8.539142 33 O 4.547715 5.326471 5.144378 4.111098 4.434175 34 H 5.234492 6.131607 6.056647 5.060600 5.398834 35 H 4.268849 4.748355 4.253518 3.057665 3.185777 36 O 5.075959 5.521131 5.067599 4.024746 4.091607 37 H 5.629508 6.241561 5.885836 4.807648 4.903779 16 17 18 19 20 16 H 0.000000 17 N 2.676925 0.000000 18 O 2.434731 1.245853 0.000000 19 O 3.916278 1.245920 2.177777 0.000000 20 H 4.315865 2.672959 3.912145 2.432346 0.000000 21 H 4.977735 4.583442 5.672071 4.767195 2.457320 22 H 4.678435 6.199884 6.721300 7.043169 5.535727 23 H 6.253985 6.536057 7.499900 6.879441 4.627452 24 C 8.178467 8.906876 9.766684 9.350926 7.151008 25 C 9.354096 10.239463 11.057219 10.719227 8.539419 26 H 10.194362 10.951985 11.810343 11.363678 9.134484 27 H 8.205264 8.633873 9.575874 8.956853 6.678707 28 H 7.004906 8.445084 9.012896 9.194357 7.453824 29 H 9.232674 10.780191 11.334574 11.528380 9.694296 30 H 12.498031 13.936886 14.562835 14.602731 12.589800 31 H 11.533573 12.960668 13.582633 13.631749 11.645971 32 H 11.001983 12.636185 13.166437 13.397842 11.542038 33 O 6.055539 6.649325 7.476269 7.126577 5.145991 34 H 6.987112 7.414697 8.298687 7.787676 5.696590 35 H 5.075476 6.131818 6.806777 6.814791 5.098654 36 O 5.803376 6.805087 7.443090 7.446163 5.815929 37 H 6.679594 7.542190 8.259460 8.096703 6.276897 21 22 23 24 25 21 H 0.000000 22 H 3.807329 0.000000 23 H 2.172278 3.073290 0.000000 24 C 4.714493 3.935330 2.584474 0.000000 25 C 6.107907 4.914070 3.976315 1.394699 0.000000 26 H 6.728293 5.884163 4.659958 2.166796 1.089877 27 H 4.286707 4.390041 2.327841 1.091267 2.147425 28 H 5.364724 2.535336 3.793273 3.395293 3.874808 29 H 7.443120 4.648136 5.525699 3.879147 3.419576 30 H 10.193763 7.873458 8.070991 5.647343 4.374141 31 H 9.277061 6.893715 7.189427 5.046721 4.029074 32 H 9.242194 6.470869 7.234292 5.054227 4.034918 33 O 3.087863 2.769347 2.079640 3.584693 4.748134 34 H 3.582101 3.623521 2.333116 3.476810 4.548155 35 H 3.242932 1.895658 2.520011 3.375233 4.460332 36 O 4.128550 3.109036 3.429470 3.703976 4.564179 37 H 4.358080 3.544773 3.267163 3.022597 3.790146 26 27 28 29 30 26 H 0.000000 27 H 2.483675 0.000000 28 H 4.964589 4.304583 0.000000 29 H 4.317386 4.970343 2.452504 0.000000 30 H 4.445923 6.521185 5.972788 3.634442 0.000000 31 H 4.466550 6.038674 4.671624 2.342094 1.791906 32 H 4.475956 6.050696 4.673489 2.339706 1.791711 33 O 5.667804 3.859002 2.815176 4.992970 8.117772 34 H 5.405098 3.730952 3.119853 4.981850 7.889629 35 H 5.195584 3.443910 3.781675 5.414875 8.032490 36 O 5.084664 3.628886 4.762155 5.942920 8.059673 37 H 4.201665 2.880933 4.723929 5.627785 7.439024 31 32 33 34 35 31 H 0.000000 32 H 1.798040 0.000000 33 O 6.851493 7.132774 0.000000 34 H 6.586306 7.090526 0.967343 0.000000 35 H 7.387614 6.826030 3.520789 4.214759 0.000000 36 O 7.711619 6.931865 4.776728 5.371085 1.355999 37 H 7.188025 6.472426 4.804038 5.243460 1.849513 36 37 36 O 0.000000 37 H 0.966581 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989326 -1.076654 -0.236460 2 8 0 -6.258470 -0.035657 0.417423 3 6 0 -4.923721 0.088700 0.138502 4 6 0 -4.217022 -0.739584 -0.746754 5 6 0 -2.850395 -0.519602 -0.956077 6 6 0 -2.162644 0.513316 -0.306376 7 6 0 -0.677266 0.740537 -0.537242 8 6 0 0.176206 -0.377688 0.033996 9 6 0 1.628562 -0.259579 -0.048907 10 6 0 2.317530 0.986486 -0.017397 11 6 0 3.699783 1.057760 0.003992 12 6 0 4.459300 -0.127654 -0.010264 13 6 0 3.817004 -1.380971 -0.046402 14 6 0 2.435155 -1.433835 -0.064676 15 1 0 1.943761 -2.406925 -0.096037 16 1 0 4.411573 -2.290948 -0.065567 17 7 0 5.887887 -0.059037 0.005132 18 8 0 6.544369 -1.117714 -0.014431 19 8 0 6.440836 1.056939 0.039211 20 1 0 4.206895 2.019059 0.027391 21 1 0 1.752005 1.916360 -0.009880 22 1 0 -0.165399 -1.357648 -0.326401 23 1 0 -0.408377 1.694064 -0.055979 24 6 0 -2.890974 1.336668 0.567308 25 6 0 -4.251415 1.131063 0.795591 26 1 0 -4.808819 1.775405 1.475265 27 1 0 -2.387019 2.158242 1.079079 28 1 0 -2.318401 -1.168460 -1.651814 29 1 0 -4.711506 -1.550815 -1.275483 30 1 0 -8.017227 -0.991565 0.127593 31 1 0 -6.973481 -0.945757 -1.328231 32 1 0 -6.587764 -2.066765 0.023624 33 8 0 -0.396007 0.864473 -1.962947 34 1 0 -0.964298 1.562111 -2.318051 35 1 0 -0.094012 -0.401043 1.308631 36 8 0 -0.377682 -0.432669 2.634250 37 1 0 -1.142165 0.151189 2.728882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0590961 0.0959495 0.0956569 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5737462148 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.32D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.991120 0.132973 -0.000127 0.000044 Ang= 15.28 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 24952368. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2405 482. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1765. Iteration 1 A^-1*A deviation from orthogonality is 3.69D-15 for 1995 230. Error on total polarization charges = 0.02715 SCF Done: E(RB3LYP) = -1012.24844357 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0062 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 0.000047600 0.000044816 0.000057899 2 8 -0.000132047 -0.000055473 0.000012513 3 6 0.000087026 0.000074430 0.000092474 4 6 -0.000047739 -0.000050545 0.000021148 5 6 0.000041422 0.000080893 0.000070244 6 6 -0.000017761 0.000192799 0.000058875 7 6 -0.000104712 0.000298431 -0.000305650 8 6 0.000213462 0.000413896 0.000221850 9 6 -0.000021980 -0.000140527 -0.000299808 10 6 -0.000150752 -0.000026133 0.000032975 11 6 -0.000024312 0.000004895 0.000024703 12 6 0.000060431 0.000011734 -0.000022198 13 6 -0.000007503 -0.000019224 -0.000001443 14 6 0.000078518 0.000008100 0.000013324 15 1 0.000004167 -0.000016220 0.000006034 16 1 -0.000005588 -0.000005324 0.000032621 17 7 -0.000087461 -0.000011808 -0.000000608 18 8 0.000080567 -0.000041567 0.000006234 19 8 -0.000007415 0.000044812 -0.000017316 20 1 -0.000020102 0.000017107 -0.000009598 21 1 -0.000122729 0.000039514 -0.000057281 22 1 -0.000229604 -0.000026234 0.000161215 23 1 -0.000124788 -0.000119492 0.000148495 24 6 0.000024568 0.000055935 -0.000196591 25 6 0.000013128 0.000023748 -0.000052895 26 1 0.000001394 0.000023157 -0.000007828 27 1 0.000002983 -0.000061981 0.000005844 28 1 0.000070433 0.000005115 0.000053530 29 1 -0.000032752 -0.000042184 0.000003371 30 1 -0.000009419 0.000007016 0.000010781 31 1 0.000007096 -0.000012144 -0.000023092 32 1 0.000020098 -0.000009125 0.000020287 33 8 0.000310635 -0.000012589 0.000059774 34 1 0.000021573 -0.000131099 -0.000063986 35 1 -0.000237491 -0.000239128 0.000195612 36 8 0.000546320 0.000038768 -0.000000148 37 1 -0.000247262 -0.000364367 -0.000251361 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546320 RMS 0.000126690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001243583 RMS 0.000220173 Search for a saddle point. Step number 54 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 37 40 41 44 45 50 51 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06050 0.00052 0.00180 0.00399 0.00411 Eigenvalues --- 0.00438 0.00449 0.00590 0.01357 0.01441 Eigenvalues --- 0.01594 0.01704 0.01752 0.01799 0.01837 Eigenvalues --- 0.01995 0.02038 0.02087 0.02147 0.02288 Eigenvalues --- 0.02295 0.02396 0.02425 0.02510 0.02728 Eigenvalues --- 0.02790 0.02807 0.02856 0.03222 0.04243 Eigenvalues --- 0.04582 0.05078 0.05400 0.06490 0.06598 Eigenvalues --- 0.07618 0.07918 0.08309 0.08406 0.09656 Eigenvalues --- 0.10785 0.10797 0.11078 0.11345 0.11408 Eigenvalues --- 0.11731 0.11769 0.12371 0.12453 0.12556 Eigenvalues --- 0.12936 0.15036 0.15895 0.16841 0.17320 Eigenvalues --- 0.17792 0.18079 0.18106 0.18413 0.18843 Eigenvalues --- 0.19421 0.19790 0.21002 0.21732 0.21884 Eigenvalues --- 0.22139 0.24124 0.25571 0.27967 0.29331 Eigenvalues --- 0.32092 0.32678 0.32994 0.33155 0.33908 Eigenvalues --- 0.34036 0.34270 0.34549 0.35488 0.35679 Eigenvalues --- 0.35739 0.35852 0.36105 0.36482 0.36514 Eigenvalues --- 0.36713 0.36788 0.37426 0.39425 0.40390 Eigenvalues --- 0.41134 0.41961 0.44199 0.44872 0.45248 Eigenvalues --- 0.45920 0.46422 0.49081 0.49872 0.50493 Eigenvalues --- 0.51796 0.52329 0.52352 0.52578 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 D35 1 0.82535 -0.52164 0.06555 0.05486 -0.05072 D33 D39 A30 R17 R16 1 0.05039 0.05025 0.05004 0.04617 -0.04578 RFO step: Lambda0=3.834132122D-07 Lambda=-3.50317682D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04647240 RMS(Int)= 0.00863222 Iteration 2 RMS(Cart)= 0.00859501 RMS(Int)= 0.00030460 Iteration 3 RMS(Cart)= 0.00030531 RMS(Int)= 0.00001422 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70263 -0.00009 0.00000 -0.00020 -0.00020 2.70243 R2 2.06694 0.00001 0.00000 0.00003 0.00003 2.06698 R3 2.07814 0.00001 0.00000 0.00006 0.00006 2.07820 R4 2.07803 0.00001 0.00000 0.00006 0.00006 2.07808 R5 2.58749 0.00008 0.00000 0.00020 0.00020 2.58769 R6 2.65179 0.00008 0.00000 0.00025 0.00025 2.65204 R7 2.65255 -0.00014 0.00000 -0.00030 -0.00030 2.65224 R8 2.64553 0.00016 0.00000 0.00015 0.00015 2.64568 R9 2.05465 0.00003 0.00000 -0.00002 -0.00002 2.05463 R10 2.64699 -0.00013 0.00000 0.00001 0.00001 2.64700 R11 2.05979 -0.00001 0.00000 0.00012 0.00012 2.05991 R12 2.87293 -0.00013 0.00000 -0.00072 -0.00072 2.87221 R13 2.65350 -0.00017 0.00000 -0.00030 -0.00030 2.65320 R14 2.86912 0.00014 0.00000 -0.00056 -0.00056 2.86856 R15 2.08138 -0.00007 0.00000 0.00001 0.00001 2.08139 R16 2.75609 -0.00013 0.00000 -0.00048 -0.00048 2.75561 R17 2.75807 -0.00023 0.00000 0.00056 0.00056 2.75863 R18 2.07604 -0.00003 0.00000 0.00028 0.00028 2.07632 R19 2.46264 0.00022 0.00000 -0.00578 -0.00578 2.45686 R20 2.69135 -0.00019 0.00000 -0.00057 -0.00057 2.69078 R21 2.69226 0.00003 0.00000 -0.00014 -0.00014 2.69212 R22 2.61586 -0.00006 0.00000 0.00022 0.00022 2.61608 R23 2.05671 0.00007 0.00000 -0.00015 -0.00015 2.05656 R24 2.66061 0.00005 0.00000 -0.00016 -0.00016 2.66045 R25 2.05434 0.00000 0.00000 -0.00000 -0.00000 2.05434 R26 2.66220 0.00007 0.00000 -0.00003 -0.00003 2.66218 R27 2.70291 -0.00001 0.00000 0.00035 0.00035 2.70325 R28 2.61345 0.00005 0.00000 0.00005 0.00005 2.61350 R29 2.05445 -0.00001 0.00000 -0.00003 -0.00003 2.05442 R30 2.06089 0.00001 0.00000 0.00001 0.00001 2.06090 R31 2.35432 0.00007 0.00000 -0.00005 -0.00005 2.35427 R32 2.35445 0.00003 0.00000 -0.00014 -0.00014 2.35430 R33 3.92995 0.00013 0.00000 0.00189 0.00189 3.93184 R34 2.63560 -0.00011 0.00000 -0.00013 -0.00013 2.63547 R35 2.06220 -0.00002 0.00000 -0.00023 -0.00023 2.06197 R36 2.05957 -0.00000 0.00000 0.00000 0.00000 2.05957 R37 1.82801 -0.00012 0.00000 -0.00023 -0.00023 1.82779 R38 2.56247 -0.00011 0.00000 0.00703 0.00703 2.56950 R39 1.82657 -0.00006 0.00000 0.00006 0.00006 1.82663 A1 1.84569 -0.00001 0.00000 -0.00004 -0.00004 1.84565 A2 1.93896 0.00004 0.00000 0.00032 0.00032 1.93928 A3 1.93974 -0.00005 0.00000 -0.00019 -0.00019 1.93955 A4 1.91210 0.00001 0.00000 -0.00008 -0.00008 1.91202 A5 1.91187 0.00001 0.00000 0.00010 0.00010 1.91197 A6 1.91423 -0.00000 0.00000 -0.00010 -0.00010 1.91413 A7 2.06136 -0.00006 0.00000 -0.00001 -0.00001 2.06135 A8 2.17223 0.00005 0.00000 -0.00007 -0.00007 2.17216 A9 2.02526 -0.00002 0.00000 0.00000 0.00000 2.02527 A10 2.08567 -0.00002 0.00000 0.00007 0.00007 2.08574 A11 2.08656 -0.00002 0.00000 0.00004 0.00004 2.08659 A12 2.11547 -0.00002 0.00000 -0.00031 -0.00031 2.11516 A13 2.08116 0.00004 0.00000 0.00028 0.00028 2.08144 A14 2.12448 -0.00006 0.00000 -0.00020 -0.00020 2.12428 A15 2.06957 0.00011 0.00000 0.00030 0.00030 2.06987 A16 2.08909 -0.00005 0.00000 -0.00008 -0.00008 2.08900 A17 2.11706 0.00035 0.00000 0.00200 0.00200 2.11906 A18 2.05592 0.00001 0.00000 -0.00005 -0.00005 2.05587 A19 2.11021 -0.00035 0.00000 -0.00195 -0.00195 2.10826 A20 1.96277 0.00062 0.00000 0.00234 0.00234 1.96511 A21 1.87712 -0.00042 0.00000 -0.00317 -0.00317 1.87396 A22 1.92790 0.00026 0.00000 0.00236 0.00236 1.93026 A23 1.91345 0.00006 0.00000 -0.00048 -0.00048 1.91296 A24 1.89861 -0.00072 0.00000 -0.00269 -0.00270 1.89591 A25 2.06963 -0.00096 0.00000 -0.00301 -0.00306 2.06657 A26 1.93773 0.00011 0.00000 -0.00083 -0.00077 1.93696 A27 1.83863 0.00115 0.00000 0.01560 0.01560 1.85423 A28 1.94226 0.00049 0.00000 0.00041 0.00038 1.94263 A29 1.83729 -0.00019 0.00000 0.00232 0.00229 1.83958 A30 1.81358 -0.00053 0.00000 -0.01515 -0.01514 1.79844 A31 2.15428 -0.00072 0.00000 -0.00104 -0.00104 2.15323 A32 2.09129 0.00060 0.00000 0.00067 0.00066 2.09196 A33 2.03476 0.00011 0.00000 0.00046 0.00046 2.03522 A34 2.12757 0.00001 0.00000 -0.00015 -0.00016 2.12741 A35 2.09013 -0.00011 0.00000 -0.00024 -0.00025 2.08988 A36 2.06549 0.00010 0.00000 0.00040 0.00040 2.06588 A37 2.08882 -0.00002 0.00000 -0.00015 -0.00015 2.08868 A38 2.10792 -0.00002 0.00000 0.00013 0.00013 2.10804 A39 2.08643 0.00003 0.00000 0.00002 0.00002 2.08645 A40 2.09827 -0.00000 0.00000 0.00021 0.00021 2.09848 A41 2.09244 -0.00007 0.00000 -0.00037 -0.00037 2.09206 A42 2.09247 0.00007 0.00000 0.00016 0.00016 2.09263 A43 2.08277 -0.00001 0.00000 -0.00008 -0.00008 2.08269 A44 2.08950 0.00000 0.00000 0.00003 0.00003 2.08954 A45 2.11090 0.00001 0.00000 0.00005 0.00005 2.11095 A46 2.13417 -0.00010 0.00000 -0.00028 -0.00028 2.13389 A47 2.07219 0.00006 0.00000 0.00020 0.00020 2.07239 A48 2.07682 0.00004 0.00000 0.00008 0.00008 2.07690 A49 2.07757 0.00010 0.00000 0.00030 0.00030 2.07788 A50 2.07892 -0.00007 0.00000 -0.00048 -0.00048 2.07843 A51 2.12669 -0.00002 0.00000 0.00018 0.00018 2.12687 A52 2.11923 0.00011 0.00000 0.00040 0.00039 2.11962 A53 2.08715 -0.00006 0.00000 -0.00040 -0.00040 2.08675 A54 2.07680 -0.00006 0.00000 0.00000 0.00000 2.07681 A55 2.09445 -0.00002 0.00000 -0.00023 -0.00023 2.09422 A56 2.07831 0.00002 0.00000 0.00018 0.00018 2.07848 A57 2.11040 0.00000 0.00000 0.00007 0.00007 2.11046 A58 1.88267 0.00001 0.00000 0.00086 0.00085 1.88352 A59 1.61624 0.00006 0.00000 0.00674 0.00675 1.62299 A60 1.82046 0.00005 0.00000 -0.00042 -0.00042 1.82004 A61 3.13918 0.00050 0.00000 0.00627 0.00630 3.14547 A62 3.13640 -0.00124 0.00000 -0.01269 -0.01268 3.12372 D1 -3.14110 0.00001 0.00000 0.00005 0.00005 -3.14105 D2 -1.06788 0.00003 0.00000 0.00010 0.00010 -1.06778 D3 1.06872 0.00002 0.00000 0.00006 0.00006 1.06878 D4 -0.00242 0.00006 0.00000 0.00324 0.00324 0.00082 D5 3.13284 0.00009 0.00000 0.00379 0.00379 3.13662 D6 3.14149 0.00001 0.00000 -0.00043 -0.00043 3.14106 D7 0.00070 0.00001 0.00000 -0.00092 -0.00092 -0.00021 D8 0.00643 -0.00002 0.00000 -0.00099 -0.00099 0.00544 D9 -3.13435 -0.00002 0.00000 -0.00148 -0.00148 -3.13583 D10 -3.13646 -0.00006 0.00000 -0.00120 -0.00120 -3.13766 D11 -0.00289 -0.00002 0.00000 0.00010 0.00010 -0.00279 D12 -0.00087 -0.00004 0.00000 -0.00068 -0.00068 -0.00155 D13 3.13270 0.00000 0.00000 0.00062 0.00062 3.13332 D14 -0.00355 0.00006 0.00000 0.00142 0.00142 -0.00213 D15 -3.13496 -0.00001 0.00000 -0.00036 -0.00036 -3.13532 D16 3.13725 0.00006 0.00000 0.00190 0.00190 3.13915 D17 0.00584 -0.00001 0.00000 0.00012 0.00012 0.00596 D18 3.13789 -0.00007 0.00000 -0.00080 -0.00080 3.13709 D19 -0.00484 -0.00005 0.00000 -0.00015 -0.00015 -0.00499 D20 -0.01400 0.00001 0.00000 0.00100 0.00100 -0.01300 D21 3.12645 0.00003 0.00000 0.00165 0.00165 3.12810 D22 -1.19332 0.00029 0.00000 0.02018 0.02018 -1.17314 D23 2.98150 0.00012 0.00000 0.02147 0.02147 3.00297 D24 0.93147 -0.00003 0.00000 0.02004 0.02004 0.95150 D25 1.94945 0.00027 0.00000 0.01951 0.01951 1.96895 D26 -0.15892 0.00011 0.00000 0.02079 0.02079 -0.13812 D27 -2.20895 -0.00004 0.00000 0.01936 0.01937 -2.18959 D28 0.01056 -0.00001 0.00000 -0.00156 -0.00156 0.00900 D29 -3.12801 -0.00002 0.00000 -0.00342 -0.00342 -3.13143 D30 -3.13217 0.00001 0.00000 -0.00091 -0.00091 -3.13308 D31 0.01244 0.00000 0.00000 -0.00277 -0.00277 0.00967 D32 -3.08445 0.00010 0.00000 0.00448 0.00447 -3.07998 D33 0.91744 0.00019 0.00000 0.00768 0.00769 0.92512 D34 -1.03511 0.00015 0.00000 0.01748 0.01747 -1.01764 D35 -0.99708 0.00000 0.00000 0.00167 0.00167 -0.99542 D36 3.00481 0.00010 0.00000 0.00487 0.00488 3.00969 D37 1.05226 0.00006 0.00000 0.01467 0.01466 1.06692 D38 1.05738 -0.00013 0.00000 0.00182 0.00182 1.05919 D39 -1.22392 -0.00004 0.00000 0.00502 0.00503 -1.21889 D40 3.10671 -0.00008 0.00000 0.01482 0.01482 3.12153 D41 0.95136 -0.00028 0.00000 -0.01479 -0.01479 0.93657 D42 3.11359 0.00018 0.00000 -0.01212 -0.01212 3.10147 D43 0.54231 0.00022 0.00000 -0.02666 -0.02667 0.51564 D44 -2.68327 0.00021 0.00000 -0.02547 -0.02548 -2.70875 D45 2.82157 -0.00004 0.00000 -0.03043 -0.03042 2.79115 D46 -0.40402 -0.00006 0.00000 -0.02924 -0.02922 -0.43324 D47 -1.50773 -0.00054 0.00000 -0.04665 -0.04665 -1.55438 D48 1.54987 -0.00055 0.00000 -0.04546 -0.04545 1.50441 D49 0.18081 0.00058 0.00000 0.25879 0.25867 0.43948 D50 2.38305 0.00018 0.00000 0.26704 0.26706 2.65011 D51 -1.85747 0.00012 0.00000 0.25871 0.25882 -1.59865 D52 3.05438 0.00002 0.00000 0.00202 0.00202 3.05640 D53 -0.08748 -0.00003 0.00000 -0.00167 -0.00167 -0.08915 D54 -0.00574 0.00001 0.00000 0.00085 0.00085 -0.00489 D55 3.13559 -0.00004 0.00000 -0.00284 -0.00284 3.13275 D56 -3.05980 0.00008 0.00000 -0.00039 -0.00039 -3.06019 D57 0.08590 0.00002 0.00000 -0.00165 -0.00165 0.08424 D58 0.00342 0.00002 0.00000 0.00065 0.00065 0.00407 D59 -3.13407 -0.00003 0.00000 -0.00061 -0.00061 -3.13468 D60 0.00402 -0.00003 0.00000 -0.00136 -0.00136 0.00266 D61 3.14100 -0.00003 0.00000 -0.00242 -0.00242 3.13858 D62 -3.13731 0.00003 0.00000 0.00228 0.00228 -3.13503 D63 -0.00033 0.00003 0.00000 0.00122 0.00122 0.00089 D64 0.00023 0.00001 0.00000 0.00039 0.00039 0.00062 D65 3.13627 0.00002 0.00000 -0.00019 -0.00019 3.13608 D66 -3.13680 0.00001 0.00000 0.00143 0.00144 -3.13537 D67 -0.00077 0.00002 0.00000 0.00086 0.00086 0.00009 D68 -0.00248 0.00002 0.00000 0.00106 0.00106 -0.00142 D69 3.13271 0.00002 0.00000 0.00137 0.00137 3.13408 D70 -3.13852 0.00002 0.00000 0.00164 0.00164 -3.13688 D71 -0.00333 0.00002 0.00000 0.00195 0.00195 -0.00138 D72 -3.13552 -0.00003 0.00000 -0.00405 -0.00405 -3.13957 D73 0.00745 -0.00004 0.00000 -0.00431 -0.00431 0.00314 D74 0.00054 -0.00003 0.00000 -0.00462 -0.00462 -0.00409 D75 -3.13968 -0.00004 0.00000 -0.00489 -0.00489 3.13862 D76 0.00056 -0.00004 0.00000 -0.00159 -0.00159 -0.00103 D77 3.13804 0.00002 0.00000 -0.00033 -0.00033 3.13771 D78 -3.13455 -0.00004 0.00000 -0.00191 -0.00191 -3.13646 D79 0.00292 0.00001 0.00000 -0.00064 -0.00064 0.00228 D80 -2.13102 0.00003 0.00000 0.01092 0.01092 -2.12010 D81 -0.00783 0.00005 0.00000 0.00199 0.00199 -0.00584 D82 -3.14125 0.00001 0.00000 0.00067 0.00067 -3.14058 D83 3.13076 0.00006 0.00000 0.00384 0.00384 3.13460 D84 -0.00266 0.00002 0.00000 0.00251 0.00251 -0.00015 Item Value Threshold Converged? Maximum Force 0.001244 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.487328 0.001800 NO RMS Displacement 0.053120 0.001200 NO Predicted change in Energy=-2.130633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.979642 -0.998292 -0.686760 2 8 0 -6.258021 -0.361352 0.370908 3 6 0 -4.928095 -0.098622 0.177578 4 6 0 -4.218902 -0.411160 -0.992417 5 6 0 -2.857890 -0.094874 -1.080220 6 6 0 -2.178120 0.531426 -0.027742 7 6 0 -0.699008 0.866493 -0.128146 8 6 0 0.177953 -0.371840 -0.169587 9 6 0 1.627062 -0.196307 -0.186791 10 6 0 2.289087 0.911080 0.415622 11 6 0 3.669759 0.997651 0.467937 12 6 0 4.454122 -0.030086 -0.089347 13 6 0 3.838602 -1.141388 -0.698243 14 6 0 2.458067 -1.212165 -0.740841 15 1 0 1.987264 -2.073102 -1.216762 16 1 0 4.452344 -1.926840 -1.132166 17 7 0 5.881151 0.058388 -0.043610 18 8 0 6.560497 -0.858597 -0.543316 19 8 0 6.409519 1.049387 0.495716 20 1 0 4.156471 1.852929 0.929905 21 1 0 1.703539 1.720419 0.847448 22 1 0 -0.150228 -1.060004 -0.960761 23 1 0 -0.438974 1.474176 0.752901 24 6 0 -2.908734 0.843003 1.130003 25 6 0 -4.263899 0.532714 1.240633 26 1 0 -4.823049 0.779367 2.143046 27 1 0 -2.410134 1.339764 1.963807 28 1 0 -2.323663 -0.339248 -1.998430 29 1 0 -4.707346 -0.895280 -1.834551 30 1 0 -8.004981 -1.108555 -0.322181 31 1 0 -6.976954 -0.380248 -1.596393 32 1 0 -6.560463 -1.989759 -0.911625 33 8 0 -0.433667 1.665215 -1.318942 34 1 0 -1.023080 2.431878 -1.300436 35 1 0 -0.076669 -1.034304 0.919728 36 8 0 -0.335074 -1.747959 2.047895 37 1 0 -1.230324 -1.482766 2.297970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430067 0.000000 3 C 2.401111 1.369345 0.000000 4 C 2.838986 2.453395 1.403397 0.000000 5 C 4.237903 3.706437 2.422358 1.400035 0.000000 6 C 5.082220 4.195422 2.828689 2.446192 1.400732 7 C 6.575397 5.714830 4.348573 3.843047 2.547831 8 C 7.203547 6.458639 5.125125 4.473358 3.181557 9 C 8.658436 7.906504 6.566003 5.905124 4.574199 10 C 9.527344 8.641420 7.291356 6.788579 5.453518 11 C 10.896185 10.020834 8.672324 8.145449 6.797102 12 C 11.490226 10.727142 9.386263 8.728235 7.379129 13 C 10.819197 10.182993 8.871832 8.095872 6.788528 14 C 9.440287 8.827800 7.525879 6.729547 5.442693 15 H 9.046631 8.569452 7.325636 6.428754 5.235222 16 H 11.478279 10.928033 9.646265 8.803824 7.536465 17 N 12.920148 12.153498 10.812649 10.155382 8.801641 18 O 13.541620 12.860694 11.536247 10.798024 9.464542 19 O 13.596356 12.746464 11.400028 10.831024 9.469836 20 H 11.608449 10.661950 9.322226 8.886411 7.552205 21 H 9.227286 8.243015 6.909139 6.557746 5.274260 22 H 6.835187 6.290198 5.004806 4.120207 2.877008 23 H 7.139052 6.113624 4.791336 4.570392 3.416637 24 C 4.823204 3.639289 2.423137 2.791798 2.401518 25 C 3.665254 2.352084 1.403505 2.424755 2.785155 26 H 3.977282 2.549678 2.155218 3.407856 3.874996 27 H 5.776886 4.498594 3.405832 3.882864 3.394815 28 H 4.881901 4.592758 3.402349 2.146896 1.090058 29 H 2.547816 2.748404 2.175329 1.087262 2.151779 30 H 1.093798 2.022511 3.276728 3.907681 5.300445 31 H 1.099735 2.094634 2.724721 2.823578 4.161077 32 H 1.099674 2.094773 2.725324 2.825140 4.162699 33 O 7.095331 6.394190 5.054758 4.329660 3.005289 34 H 6.900964 6.164425 4.882325 4.288475 3.130415 35 H 7.087535 6.242050 4.996261 4.604639 3.552114 36 O 7.224308 6.310014 5.226303 5.110250 4.345388 37 H 6.495998 5.499898 4.481677 4.572372 3.998423 6 7 8 9 10 6 C 0.000000 7 C 1.519909 0.000000 8 C 2.527270 1.517975 0.000000 9 C 3.877410 2.558043 1.459803 0.000000 10 C 4.505180 3.037496 2.538748 1.423898 0.000000 11 C 5.887338 4.411195 3.804556 2.454957 1.384372 12 C 6.656255 5.230689 4.290554 2.833618 2.414159 13 C 6.280830 4.994648 3.777834 2.458795 2.802556 14 C 5.004283 3.829273 2.496276 1.424607 2.423661 15 H 5.054479 4.128239 2.695268 2.170932 3.414839 16 H 7.157225 5.945350 4.649192 3.445387 3.889617 17 N 8.073158 6.630134 5.720789 4.264111 3.720337 18 O 8.863487 7.473200 6.411978 4.990442 4.721892 19 O 8.619156 7.138194 6.426113 4.988935 4.123531 20 H 6.541445 5.066380 4.689039 3.441554 2.153762 21 H 4.152943 2.730055 2.781963 2.179298 1.088287 22 H 2.741445 2.169285 1.098740 2.122207 3.424889 23 H 2.126690 1.101426 2.153917 2.818163 2.805913 24 C 1.404012 2.542907 3.562642 4.836068 5.247124 25 C 2.441157 3.833198 4.747314 6.105115 6.615544 26 H 3.430663 4.708887 5.628817 6.927050 7.320097 27 H 2.161829 2.743757 3.765522 4.825302 4.966218 28 H 2.159368 2.755228 3.099002 4.348643 5.354291 29 H 3.420093 4.699195 5.187701 6.582431 7.568110 30 H 6.060407 7.570713 8.217447 9.676093 10.516230 31 H 5.130362 6.566789 7.295789 8.720659 9.569495 32 H 5.132500 6.567243 6.969544 8.412932 9.406965 33 O 2.448631 1.458204 2.417580 2.998939 3.315241 34 H 2.562339 1.982351 3.253019 3.894972 4.028415 35 H 2.786631 2.257958 1.300115 2.197572 3.104101 36 O 3.591752 3.420959 2.659723 3.354314 4.076889 37 H 3.219352 3.418677 3.050614 3.999209 4.654030 11 12 13 14 15 11 C 0.000000 12 C 1.407848 0.000000 13 C 2.442125 1.408763 0.000000 14 C 2.795108 2.409563 1.383005 0.000000 15 H 3.885682 3.395640 2.136447 1.090582 0.000000 16 H 3.424239 2.164520 1.087153 2.154306 2.470864 17 N 2.456452 1.430501 2.457644 3.717250 4.591502 18 O 3.581153 2.308535 2.740927 4.122373 4.779436 19 O 2.740390 2.308926 3.582548 4.717804 5.677928 20 H 1.087108 2.161762 3.423134 3.882109 4.972662 21 H 2.128953 3.392280 3.890707 3.419360 4.328079 22 H 4.568088 4.797931 3.998288 2.621969 2.379239 23 H 4.146078 5.187926 5.219641 4.223806 4.727514 24 C 6.613532 7.514036 7.266831 6.043701 6.162935 25 C 7.984744 8.836825 8.497787 7.221887 7.204589 26 H 8.659181 9.576257 9.315924 8.080696 8.112044 27 H 6.270547 7.294515 7.231136 6.125915 6.410989 28 H 6.617505 7.048301 6.348814 5.020802 4.711831 29 H 8.891598 9.366258 8.624674 7.255326 6.825447 30 H 11.889488 12.507859 11.849597 10.471932 10.078471 31 H 10.932179 11.535306 10.879442 9.510187 9.130557 32 H 10.746407 11.217734 10.435796 9.053602 8.553578 33 O 4.525116 5.317558 5.149230 4.120150 4.454926 34 H 5.216021 6.125989 6.063565 5.070559 5.418857 35 H 4.285869 4.749185 4.237764 3.035459 3.146985 36 O 5.106204 5.518631 5.032770 3.983184 4.019572 37 H 5.788981 6.334232 5.898122 4.786630 4.801533 16 17 18 19 20 16 H 0.000000 17 N 2.677232 0.000000 18 O 2.435610 1.245824 0.000000 19 O 3.916435 1.245843 2.177794 0.000000 20 H 4.315823 2.672570 3.911789 2.431137 0.000000 21 H 4.977679 4.583534 5.672353 4.766577 2.457893 22 H 4.686625 6.202379 6.726712 7.042809 5.532401 23 H 6.248629 6.525555 7.490968 6.866473 4.614423 24 C 8.183819 8.902531 9.765335 9.342096 7.139826 25 C 9.362289 10.237007 11.058289 10.711849 8.528901 26 H 10.202131 10.949027 11.810359 11.355933 9.124474 27 H 8.206665 8.626533 9.570302 8.945720 6.667279 28 H 7.013211 8.443839 9.017504 9.187903 7.441299 29 H 9.244316 10.781151 11.341645 11.523740 9.683085 30 H 12.510419 13.937863 14.569300 14.598064 12.579309 31 H 11.542802 12.958950 13.586771 13.624186 11.632816 32 H 11.015195 12.638913 13.174778 13.395428 11.533004 33 O 6.067194 6.639676 7.475931 7.106436 5.114872 34 H 7.000499 7.408203 8.301270 7.770519 5.668982 35 H 5.051618 6.133320 6.798775 6.825848 5.124031 36 O 5.750144 6.802848 7.419854 7.464847 5.864322 37 H 6.652499 7.644033 8.316213 8.247856 6.481978 21 22 23 24 25 21 H 0.000000 22 H 3.799582 0.000000 23 H 2.158688 3.072797 0.000000 24 C 4.703483 3.949947 2.576878 0.000000 25 C 6.097175 4.930027 3.969167 1.394629 0.000000 26 H 6.720156 5.903572 4.651385 2.166774 1.089879 27 H 4.279423 4.406717 2.317290 1.091146 2.147266 28 H 5.344119 2.513974 3.796101 3.395161 3.875095 29 H 7.425257 4.643055 5.525236 3.878817 3.419440 30 H 10.179708 7.880817 8.066645 5.647048 4.373996 31 H 9.259379 6.889867 7.190497 5.047771 4.030246 32 H 9.227865 6.477497 7.227872 5.052516 4.033522 33 O 3.043672 2.763232 2.080639 3.577614 4.743908 34 H 3.543166 3.615313 2.339778 3.462260 4.535059 35 H 3.280680 1.882103 2.539994 3.404275 4.482345 36 O 4.198412 3.091838 3.474185 3.765546 4.613979 37 H 4.579516 3.458998 3.428846 3.096838 3.792452 26 27 28 29 30 26 H 0.000000 27 H 2.483612 0.000000 28 H 4.964883 4.304170 0.000000 29 H 4.317304 4.969922 2.453155 0.000000 30 H 4.445929 6.520913 5.973191 3.634163 0.000000 31 H 4.468491 6.040637 4.670806 2.339465 1.791894 32 H 4.474113 6.048063 4.675020 2.341734 1.791814 33 O 5.660103 3.845619 2.837545 5.008625 8.124785 34 H 5.387776 3.711053 3.139721 4.992903 7.889143 35 H 5.226283 3.488747 3.748031 5.389671 8.025334 36 O 5.151539 3.721153 4.723527 5.909079 8.053171 37 H 4.248402 3.077384 4.578437 5.432546 7.273321 31 32 33 34 35 31 H 0.000000 32 H 1.798025 0.000000 33 O 6.861159 7.145795 0.000000 34 H 6.591226 7.096807 0.967224 0.000000 35 H 7.373777 6.804877 3.525124 4.223652 0.000000 36 O 7.698443 6.897297 4.795318 5.399602 1.359719 37 H 7.028894 6.242510 4.860711 5.321270 1.852455 36 37 36 O 0.000000 37 H 0.966612 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990688 -0.973505 -0.480939 2 8 0 -6.259655 -0.113949 0.397608 3 6 0 -4.923813 0.068226 0.157933 4 6 0 -4.217133 -0.531708 -0.895731 5 6 0 -2.849467 -0.272668 -1.045688 6 6 0 -2.160481 0.576128 -0.169963 7 6 0 -0.674302 0.848035 -0.335672 8 6 0 0.176584 -0.380455 -0.069108 9 6 0 1.629114 -0.242614 -0.115791 10 6 0 2.312092 0.964429 0.206815 11 6 0 3.694080 1.034109 0.248499 12 6 0 4.458673 -0.112988 -0.037159 13 6 0 3.822131 -1.326305 -0.364710 14 6 0 2.440576 -1.378315 -0.400781 15 1 0 1.953500 -2.319418 -0.658565 16 1 0 4.420789 -2.205195 -0.590680 17 7 0 5.887073 -0.043958 -0.001919 18 8 0 6.548792 -1.067640 -0.259373 19 8 0 6.434205 1.037529 0.286451 20 1 0 4.196993 1.966037 0.494248 21 1 0 1.742130 1.865435 0.425220 22 1 0 -0.163136 -1.232951 -0.673318 23 1 0 -0.404729 1.645515 0.374608 24 6 0 -2.888552 1.172585 0.871863 25 6 0 -4.250329 0.924768 1.042570 26 1 0 -4.807420 1.393159 1.853801 27 1 0 -2.382630 1.846375 1.565153 28 1 0 -2.317189 -0.742181 -1.873012 29 1 0 -4.712607 -1.195447 -1.600072 30 1 0 -8.019424 -0.972308 -0.109329 31 1 0 -6.971732 -0.593906 -1.512910 32 1 0 -6.591631 -1.997913 -0.455941 33 8 0 -0.387943 1.329808 -1.681871 34 1 0 -0.961175 2.089555 -1.854239 35 1 0 -0.095829 -0.754785 1.145786 36 8 0 -0.373240 -1.169309 2.410716 37 1 0 -1.263614 -0.834095 2.581605 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0585716 0.0961068 0.0955151 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4114933765 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.50D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991919 -0.126874 0.000146 -0.000059 Ang= -14.58 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25334508. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2132. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2811 390. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2734. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2031 227. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24866811 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0062 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 -0.000009131 -0.000003841 -0.000009926 2 8 0.000024148 -0.000001598 0.000003304 3 6 -0.000019181 0.000005150 -0.000007260 4 6 0.000017337 0.000008188 0.000000300 5 6 -0.000005097 -0.000020124 -0.000022026 6 6 0.000012241 -0.000028605 0.000008589 7 6 0.000030893 -0.000039485 0.000050935 8 6 -0.000007582 0.000002725 -0.000008549 9 6 0.000010207 -0.000046702 -0.000020246 10 6 0.000009988 0.000007161 -0.000012493 11 6 0.000001816 -0.000002984 -0.000000168 12 6 -0.000007227 -0.000001182 0.000002105 13 6 0.000003846 0.000005327 -0.000003715 14 6 -0.000013282 -0.000010474 0.000009833 15 1 -0.000000114 0.000000073 0.000002634 16 1 -0.000000494 -0.000002317 0.000000657 17 7 0.000010402 0.000004738 0.000000470 18 8 -0.000007916 0.000006616 0.000005256 19 8 -0.000002531 -0.000005960 -0.000007330 20 1 0.000003318 -0.000001148 -0.000003273 21 1 0.000005621 0.000004810 -0.000004172 22 1 -0.000036850 0.000027249 -0.000010175 23 1 0.000003417 -0.000012063 -0.000002799 24 6 0.000004108 0.000013294 0.000022307 25 6 -0.000020673 -0.000021668 0.000009187 26 1 0.000000118 0.000000314 -0.000000241 27 1 0.000003606 0.000017878 0.000000604 28 1 0.000008046 0.000000478 -0.000005846 29 1 0.000005656 0.000002236 0.000002741 30 1 0.000001181 -0.000000043 0.000000157 31 1 0.000002463 -0.000003177 0.000004216 32 1 -0.000006406 -0.000002156 0.000002497 33 8 0.000005194 0.000034452 -0.000011143 34 1 -0.000022797 -0.000003800 -0.000004251 35 1 -0.000008453 0.000004893 -0.000005278 36 8 0.000068548 0.000207162 0.000092392 37 1 -0.000064420 -0.000145419 -0.000079294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000207162 RMS 0.000031069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141009 RMS 0.000026924 Search for a saddle point. Step number 55 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 44 45 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06055 0.00031 0.00172 0.00295 0.00362 Eigenvalues --- 0.00430 0.00463 0.00546 0.01355 0.01441 Eigenvalues --- 0.01592 0.01704 0.01750 0.01799 0.01837 Eigenvalues --- 0.01995 0.02038 0.02083 0.02146 0.02280 Eigenvalues --- 0.02288 0.02397 0.02417 0.02500 0.02727 Eigenvalues --- 0.02790 0.02808 0.02855 0.03222 0.04244 Eigenvalues --- 0.04507 0.05083 0.05373 0.06478 0.06560 Eigenvalues --- 0.07613 0.07909 0.08309 0.08406 0.09658 Eigenvalues --- 0.10785 0.10797 0.11078 0.11345 0.11406 Eigenvalues --- 0.11730 0.11764 0.12354 0.12451 0.12556 Eigenvalues --- 0.12882 0.15024 0.15857 0.16853 0.17319 Eigenvalues --- 0.17786 0.18079 0.18106 0.18412 0.18843 Eigenvalues --- 0.19421 0.19788 0.20984 0.21730 0.21884 Eigenvalues --- 0.22138 0.24103 0.25571 0.27966 0.29331 Eigenvalues --- 0.32089 0.32676 0.32993 0.33155 0.33916 Eigenvalues --- 0.34036 0.34270 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36510 Eigenvalues --- 0.36713 0.36787 0.37426 0.39418 0.40388 Eigenvalues --- 0.41128 0.41961 0.44199 0.44872 0.45246 Eigenvalues --- 0.45918 0.46422 0.49081 0.49872 0.50490 Eigenvalues --- 0.51796 0.52328 0.52351 0.52578 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 D39 1 0.82521 -0.52209 0.06373 0.05309 0.05080 A30 D33 D35 R16 R17 1 0.05068 0.05066 -0.05060 -0.04634 0.04616 RFO step: Lambda0=2.494997861D-09 Lambda=-9.31407600D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02624281 RMS(Int)= 0.00979909 Iteration 2 RMS(Cart)= 0.01007620 RMS(Int)= 0.00039785 Iteration 3 RMS(Cart)= 0.00040170 RMS(Int)= 0.00001668 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00001668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00001 0.00000 0.00011 0.00011 2.70254 R2 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06696 R3 2.07820 -0.00000 0.00000 -0.00006 -0.00006 2.07814 R4 2.07808 -0.00000 0.00000 -0.00001 -0.00001 2.07807 R5 2.58769 -0.00001 0.00000 -0.00007 -0.00007 2.58762 R6 2.65204 0.00000 0.00000 -0.00006 -0.00006 2.65198 R7 2.65224 0.00001 0.00000 0.00014 0.00014 2.65238 R8 2.64568 -0.00002 0.00000 -0.00016 -0.00016 2.64552 R9 2.05463 -0.00001 0.00000 -0.00002 -0.00002 2.05461 R10 2.64700 0.00001 0.00000 0.00017 0.00017 2.64717 R11 2.05991 0.00001 0.00000 0.00004 0.00004 2.05995 R12 2.87221 -0.00001 0.00000 0.00008 0.00008 2.87229 R13 2.65320 0.00003 0.00000 0.00004 0.00004 2.65324 R14 2.86856 -0.00005 0.00000 -0.00003 -0.00003 2.86853 R15 2.08139 -0.00000 0.00000 -0.00017 -0.00017 2.08123 R16 2.75561 0.00003 0.00000 0.00041 0.00041 2.75602 R17 2.75863 0.00001 0.00000 -0.00040 -0.00040 2.75823 R18 2.07632 0.00000 0.00000 -0.00028 -0.00028 2.07604 R19 2.45686 -0.00003 0.00000 -0.00243 -0.00243 2.45444 R20 2.69078 0.00001 0.00000 0.00010 0.00010 2.69088 R21 2.69212 -0.00000 0.00000 -0.00014 -0.00014 2.69198 R22 2.61608 0.00001 0.00000 -0.00007 -0.00007 2.61602 R23 2.05656 -0.00000 0.00000 0.00013 0.00013 2.05669 R24 2.66045 -0.00000 0.00000 0.00007 0.00007 2.66051 R25 2.05434 -0.00000 0.00000 -0.00001 -0.00001 2.05432 R26 2.66218 -0.00001 0.00000 -0.00004 -0.00004 2.66214 R27 2.70325 0.00000 0.00000 0.00001 0.00001 2.70326 R28 2.61350 -0.00001 0.00000 0.00006 0.00006 2.61356 R29 2.05442 0.00000 0.00000 0.00002 0.00002 2.05444 R30 2.06090 -0.00000 0.00000 -0.00003 -0.00003 2.06087 R31 2.35427 -0.00001 0.00000 -0.00004 -0.00004 2.35423 R32 2.35430 -0.00001 0.00000 -0.00003 -0.00003 2.35427 R33 3.93184 -0.00001 0.00000 0.00026 0.00026 3.93210 R34 2.63547 0.00003 0.00000 0.00023 0.00023 2.63570 R35 2.06197 0.00001 0.00000 -0.00009 -0.00009 2.06188 R36 2.05957 -0.00000 0.00000 0.00002 0.00002 2.05959 R37 1.82779 0.00001 0.00000 0.00008 0.00008 1.82787 R38 2.56950 -0.00002 0.00000 0.00099 0.00099 2.57048 R39 1.82663 -0.00000 0.00000 -0.00008 -0.00008 1.82655 A1 1.84565 -0.00000 0.00000 -0.00002 -0.00002 1.84563 A2 1.93928 -0.00001 0.00000 -0.00011 -0.00011 1.93917 A3 1.93955 0.00001 0.00000 0.00014 0.00014 1.93968 A4 1.91202 -0.00000 0.00000 0.00005 0.00005 1.91207 A5 1.91197 -0.00000 0.00000 -0.00008 -0.00008 1.91189 A6 1.91413 0.00000 0.00000 0.00003 0.00003 1.91415 A7 2.06135 0.00002 0.00000 0.00015 0.00015 2.06150 A8 2.17216 -0.00000 0.00000 -0.00002 -0.00002 2.17215 A9 2.02527 -0.00000 0.00000 -0.00003 -0.00003 2.02524 A10 2.08574 0.00000 0.00000 0.00004 0.00004 2.08579 A11 2.08659 0.00001 0.00000 -0.00012 -0.00012 2.08647 A12 2.11516 0.00000 0.00000 0.00013 0.00013 2.11529 A13 2.08144 -0.00001 0.00000 -0.00001 -0.00001 2.08143 A14 2.12428 -0.00000 0.00000 0.00008 0.00008 2.12437 A15 2.06987 0.00001 0.00000 0.00027 0.00027 2.07014 A16 2.08900 -0.00000 0.00000 -0.00036 -0.00036 2.08864 A17 2.11906 -0.00008 0.00000 -0.00213 -0.00213 2.11693 A18 2.05587 0.00002 0.00000 0.00022 0.00022 2.05609 A19 2.10826 0.00006 0.00000 0.00191 0.00191 2.11017 A20 1.96511 -0.00007 0.00000 -0.00296 -0.00296 1.96215 A21 1.87396 0.00004 0.00000 0.00167 0.00167 1.87563 A22 1.93026 -0.00002 0.00000 -0.00072 -0.00072 1.92954 A23 1.91296 -0.00000 0.00000 -0.00024 -0.00024 1.91273 A24 1.89591 0.00007 0.00000 0.00230 0.00230 1.89821 A25 2.06657 0.00013 0.00000 0.00285 0.00278 2.06935 A26 1.93696 -0.00002 0.00000 0.00050 0.00057 1.93753 A27 1.85423 -0.00010 0.00000 -0.01120 -0.01119 1.84304 A28 1.94263 -0.00007 0.00000 0.00014 0.00012 1.94275 A29 1.83958 -0.00000 0.00000 -0.00272 -0.00273 1.83684 A30 1.79844 0.00005 0.00000 0.01075 0.01076 1.80920 A31 2.15323 0.00007 0.00000 -0.00048 -0.00048 2.15276 A32 2.09196 -0.00007 0.00000 0.00026 0.00026 2.09222 A33 2.03522 -0.00000 0.00000 0.00020 0.00020 2.03541 A34 2.12741 -0.00001 0.00000 -0.00010 -0.00010 2.12731 A35 2.08988 0.00001 0.00000 -0.00024 -0.00024 2.08964 A36 2.06588 -0.00000 0.00000 0.00034 0.00034 2.06623 A37 2.08868 0.00000 0.00000 -0.00007 -0.00007 2.08860 A38 2.10804 0.00000 0.00000 0.00016 0.00016 2.10821 A39 2.08645 -0.00001 0.00000 -0.00009 -0.00009 2.08636 A40 2.09848 0.00000 0.00000 0.00012 0.00012 2.09860 A41 2.09206 0.00000 0.00000 0.00001 0.00001 2.09207 A42 2.09263 -0.00001 0.00000 -0.00013 -0.00013 2.09250 A43 2.08269 -0.00000 0.00000 -0.00003 -0.00003 2.08266 A44 2.08954 0.00000 0.00000 0.00004 0.00004 2.08958 A45 2.11095 -0.00000 0.00000 -0.00001 -0.00001 2.11093 A46 2.13389 0.00001 0.00000 -0.00012 -0.00012 2.13378 A47 2.07239 -0.00000 0.00000 0.00003 0.00003 2.07242 A48 2.07690 -0.00000 0.00000 0.00009 0.00009 2.07699 A49 2.07788 -0.00001 0.00000 -0.00012 -0.00012 2.07775 A50 2.07843 0.00001 0.00000 0.00014 0.00014 2.07857 A51 2.12687 0.00000 0.00000 -0.00002 -0.00002 2.12686 A52 2.11962 -0.00002 0.00000 -0.00043 -0.00043 2.11919 A53 2.08675 0.00001 0.00000 0.00004 0.00004 2.08680 A54 2.07681 0.00001 0.00000 0.00039 0.00039 2.07720 A55 2.09422 -0.00000 0.00000 0.00021 0.00021 2.09443 A56 2.07848 0.00000 0.00000 -0.00012 -0.00012 2.07836 A57 2.11046 0.00000 0.00000 -0.00009 -0.00009 2.11037 A58 1.88352 -0.00001 0.00000 -0.00062 -0.00062 1.88291 A59 1.62299 -0.00000 0.00000 -0.00012 -0.00012 1.62287 A60 1.82004 0.00004 0.00000 -0.00303 -0.00303 1.81701 A61 3.14547 0.00003 0.00000 0.00311 0.00314 3.14861 A62 3.12372 0.00009 0.00000 0.02229 0.02231 3.14602 D1 -3.14105 0.00001 0.00000 0.00222 0.00222 -3.13882 D2 -1.06778 0.00000 0.00000 0.00221 0.00221 -1.06557 D3 1.06878 0.00001 0.00000 0.00226 0.00226 1.07104 D4 0.00082 -0.00001 0.00000 -0.00237 -0.00237 -0.00155 D5 3.13662 -0.00001 0.00000 -0.00224 -0.00224 3.13439 D6 3.14106 -0.00000 0.00000 0.00028 0.00028 3.14134 D7 -0.00021 -0.00000 0.00000 0.00035 0.00035 0.00014 D8 0.00544 -0.00000 0.00000 0.00015 0.00015 0.00559 D9 -3.13583 0.00000 0.00000 0.00022 0.00022 -3.13561 D10 -3.13766 0.00001 0.00000 0.00042 0.00042 -3.13724 D11 -0.00279 0.00000 0.00000 -0.00009 -0.00009 -0.00288 D12 -0.00155 0.00001 0.00000 0.00054 0.00054 -0.00101 D13 3.13332 -0.00000 0.00000 0.00003 0.00003 3.13336 D14 -0.00213 -0.00001 0.00000 -0.00060 -0.00060 -0.00273 D15 -3.13532 0.00000 0.00000 0.00049 0.00049 -3.13482 D16 3.13915 -0.00001 0.00000 -0.00068 -0.00068 3.13847 D17 0.00596 0.00000 0.00000 0.00042 0.00042 0.00638 D18 3.13709 0.00001 0.00000 0.00014 0.00014 3.13722 D19 -0.00499 0.00001 0.00000 0.00036 0.00036 -0.00464 D20 -0.01300 0.00000 0.00000 -0.00097 -0.00097 -0.01397 D21 3.12810 -0.00000 0.00000 -0.00075 -0.00075 3.12735 D22 -1.17314 -0.00002 0.00000 -0.00510 -0.00510 -1.17824 D23 3.00297 -0.00001 0.00000 -0.00412 -0.00412 2.99885 D24 0.95150 0.00000 0.00000 -0.00473 -0.00473 0.94678 D25 1.96895 -0.00002 0.00000 -0.00533 -0.00533 1.96363 D26 -0.13812 -0.00000 0.00000 -0.00434 -0.00434 -0.14246 D27 -2.18959 0.00001 0.00000 -0.00495 -0.00495 -2.19454 D28 0.00900 0.00000 0.00000 0.00035 0.00035 0.00934 D29 -3.13143 0.00001 0.00000 0.00007 0.00007 -3.13136 D30 -3.13308 -0.00000 0.00000 0.00056 0.00056 -3.13252 D31 0.00967 -0.00000 0.00000 0.00029 0.00029 0.00997 D32 -3.07998 -0.00002 0.00000 -0.01377 -0.01377 -3.09375 D33 0.92512 -0.00003 0.00000 -0.01725 -0.01724 0.90789 D34 -1.01764 -0.00003 0.00000 -0.02414 -0.02416 -1.04180 D35 -0.99542 -0.00002 0.00000 -0.01373 -0.01373 -1.00915 D36 3.00969 -0.00002 0.00000 -0.01721 -0.01720 2.99249 D37 1.06692 -0.00002 0.00000 -0.02410 -0.02412 1.04280 D38 1.05919 0.00000 0.00000 -0.01251 -0.01250 1.04669 D39 -1.21889 -0.00001 0.00000 -0.01599 -0.01597 -1.23487 D40 3.12153 -0.00000 0.00000 -0.02288 -0.02289 3.09864 D41 0.93657 0.00002 0.00000 0.00073 0.00073 0.93730 D42 3.10147 -0.00004 0.00000 -0.00190 -0.00190 3.09957 D43 0.51564 -0.00004 0.00000 0.01027 0.01025 0.52589 D44 -2.70875 -0.00004 0.00000 0.01001 0.01000 -2.69876 D45 2.79115 -0.00001 0.00000 0.01393 0.01394 2.80509 D46 -0.43324 -0.00001 0.00000 0.01367 0.01369 -0.41955 D47 -1.55438 0.00002 0.00000 0.02506 0.02506 -1.52932 D48 1.50441 0.00002 0.00000 0.02481 0.02481 1.52922 D49 0.43948 0.00007 0.00000 0.27519 0.27503 0.71451 D50 2.65011 0.00014 0.00000 0.26515 0.26521 2.91532 D51 -1.59865 0.00010 0.00000 0.27272 0.27282 -1.32583 D52 3.05640 -0.00001 0.00000 -0.00055 -0.00055 3.05585 D53 -0.08915 -0.00001 0.00000 0.00014 0.00014 -0.08901 D54 -0.00489 -0.00000 0.00000 -0.00031 -0.00031 -0.00520 D55 3.13275 -0.00000 0.00000 0.00038 0.00038 3.13313 D56 -3.06019 -0.00000 0.00000 0.00010 0.00010 -3.06009 D57 0.08424 -0.00000 0.00000 0.00049 0.00049 0.08474 D58 0.00407 0.00000 0.00000 -0.00016 -0.00016 0.00391 D59 -3.13468 0.00000 0.00000 0.00023 0.00023 -3.13445 D60 0.00266 0.00000 0.00000 0.00037 0.00037 0.00303 D61 3.13858 0.00000 0.00000 0.00082 0.00082 3.13939 D62 -3.13503 -0.00000 0.00000 -0.00031 -0.00031 -3.13534 D63 0.00089 0.00000 0.00000 0.00014 0.00014 0.00102 D64 0.00062 0.00000 0.00000 0.00003 0.00003 0.00065 D65 3.13608 0.00000 0.00000 0.00008 0.00008 3.13616 D66 -3.13537 0.00000 0.00000 -0.00041 -0.00041 -3.13578 D67 0.00009 -0.00000 0.00000 -0.00036 -0.00036 -0.00027 D68 -0.00142 -0.00000 0.00000 -0.00049 -0.00049 -0.00191 D69 3.13408 -0.00000 0.00000 -0.00056 -0.00056 3.13352 D70 -3.13688 -0.00000 0.00000 -0.00054 -0.00054 -3.13742 D71 -0.00138 0.00000 0.00000 -0.00061 -0.00061 -0.00199 D72 -3.13957 -0.00000 0.00000 0.00167 0.00167 -3.13790 D73 0.00314 -0.00000 0.00000 0.00181 0.00181 0.00495 D74 -0.00409 -0.00000 0.00000 0.00172 0.00172 -0.00237 D75 3.13862 -0.00000 0.00000 0.00186 0.00186 3.14048 D76 -0.00103 0.00000 0.00000 0.00056 0.00056 -0.00047 D77 3.13771 0.00000 0.00000 0.00017 0.00017 3.13788 D78 -3.13646 -0.00000 0.00000 0.00063 0.00063 -3.13583 D79 0.00228 -0.00000 0.00000 0.00024 0.00024 0.00252 D80 -2.12010 0.00001 0.00000 0.00104 0.00104 -2.11906 D81 -0.00584 -0.00001 0.00000 -0.00080 -0.00080 -0.00664 D82 -3.14058 0.00000 0.00000 -0.00028 -0.00028 -3.14086 D83 3.13460 -0.00001 0.00000 -0.00053 -0.00053 3.13407 D84 -0.00015 -0.00000 0.00000 -0.00001 -0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.181022 0.001800 NO RMS Displacement 0.028997 0.001200 NO Predicted change in Energy=-5.710625D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.972705 -1.005037 -0.703261 2 8 0 -6.256994 -0.370422 0.359882 3 6 0 -4.927076 -0.103167 0.173070 4 6 0 -4.211642 -0.411331 -0.994247 5 6 0 -2.851260 -0.090878 -1.075032 6 6 0 -2.178309 0.536003 -0.018406 7 6 0 -0.699639 0.874490 -0.114373 8 6 0 0.176995 -0.364319 -0.147157 9 6 0 1.626210 -0.193182 -0.177087 10 6 0 2.296077 0.913718 0.417630 11 6 0 3.677329 0.996396 0.458818 12 6 0 4.454218 -0.034709 -0.102787 13 6 0 3.830765 -1.145349 -0.704731 14 6 0 2.449709 -1.212509 -0.735765 15 1 0 1.972606 -2.072983 -1.206184 16 1 0 4.438788 -1.933119 -1.142503 17 7 0 5.881826 0.049578 -0.068512 18 8 0 6.554304 -0.869528 -0.573530 19 8 0 6.417563 1.038944 0.466485 20 1 0 4.170309 1.850847 0.915625 21 1 0 1.715956 1.725279 0.852763 22 1 0 -0.158584 -1.063896 -0.924900 23 1 0 -0.442667 1.485558 0.765120 24 6 0 -2.914990 0.843536 1.136598 25 6 0 -4.269654 0.528192 1.240413 26 1 0 -4.833789 0.771345 2.140683 27 1 0 -2.421704 1.340638 1.973293 28 1 0 -2.311871 -0.331307 -1.991287 29 1 0 -4.694702 -0.895139 -1.839646 30 1 0 -7.999692 -1.117510 -0.344062 31 1 0 -6.966171 -0.384212 -1.610942 32 1 0 -6.551436 -1.995395 -0.929080 33 8 0 -0.432746 1.669643 -1.307476 34 1 0 -1.024250 2.434832 -1.292893 35 1 0 -0.069468 -0.995992 0.960638 36 8 0 -0.318959 -1.652166 2.125733 37 1 0 -1.275826 -1.575705 2.238939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430123 0.000000 3 C 2.401233 1.369309 0.000000 4 C 2.839125 2.453326 1.403367 0.000000 5 C 4.237949 3.706231 2.422173 1.399948 0.000000 6 C 5.082328 4.195281 2.828590 2.446252 1.400821 7 C 6.575011 5.714799 4.348524 3.842093 2.546423 8 C 7.199859 6.453940 5.120770 4.469888 3.179001 9 C 8.653167 7.903459 6.563251 5.898801 4.567768 10 C 9.531440 8.649126 7.298480 6.789666 5.452736 11 C 10.898596 10.028398 8.679083 8.144259 6.793919 12 C 11.483757 10.726455 9.385599 8.719729 7.370104 13 C 10.804381 10.173338 8.863208 8.081021 6.774842 14 C 9.424753 8.815681 7.514890 6.714335 5.428943 15 H 9.022862 8.548544 7.306718 6.407100 5.216860 16 H 11.457593 10.913246 9.633217 8.784518 7.519521 17 N 12.913330 12.153637 10.812681 10.146306 8.792019 18 O 13.528310 12.854950 11.531124 10.783902 9.451055 19 O 13.595788 12.753121 11.405759 10.826682 9.463818 20 H 11.616524 10.675746 9.334451 8.889441 7.552181 21 H 9.239516 8.258500 6.923516 6.566046 5.279610 22 H 6.817979 6.270740 4.986688 4.105841 2.867021 23 H 7.141470 6.116803 4.794215 4.571513 3.416523 24 C 4.823624 3.639502 2.423453 2.792221 2.401770 25 C 3.665398 2.352097 1.403581 2.424825 2.785027 26 H 3.977249 2.549587 2.155221 3.407870 3.874878 27 H 5.777347 4.498919 3.406210 3.883242 3.395002 28 H 4.882243 4.592769 3.402320 2.147003 1.090077 29 H 2.548087 2.748457 2.175372 1.087252 2.151685 30 H 1.093790 2.022541 3.276780 3.907781 5.300438 31 H 1.099705 2.094581 2.723893 2.822849 4.160016 32 H 1.099668 2.094912 2.726501 2.826330 4.164108 33 O 7.091547 6.392481 5.053105 4.325346 3.000445 34 H 6.896700 6.163013 4.880833 4.283608 3.124842 35 H 7.100938 6.248018 5.001375 4.617467 3.563923 36 O 7.259085 6.326243 5.238991 5.140712 4.369789 37 H 6.437129 5.458534 4.446100 4.519764 3.958422 6 7 8 9 10 6 C 0.000000 7 C 1.519950 0.000000 8 C 2.524799 1.517962 0.000000 9 C 3.877016 2.559967 1.459592 0.000000 10 C 4.511422 3.042841 2.538282 1.423951 0.000000 11 C 5.893064 4.416023 3.804089 2.454905 1.384337 12 C 6.657571 5.233452 4.290134 2.833419 2.414108 13 C 6.277496 4.995281 3.777689 2.458677 2.802627 14 C 4.999044 3.828848 2.496220 1.424534 2.423791 15 H 5.044573 4.125596 2.695420 2.170871 3.414935 16 H 7.151652 5.945010 4.649165 3.445287 3.889692 17 N 8.074955 6.633119 5.720367 4.263918 3.720305 18 O 8.862405 7.474765 6.411483 4.990063 4.721744 19 O 8.624215 7.142759 6.425761 4.988926 4.123677 20 H 6.550281 5.072530 4.688606 3.441586 2.153823 21 H 4.163966 2.737570 2.781126 2.179252 1.088354 22 H 2.731428 2.169570 1.098592 2.121993 3.426179 23 H 2.127915 1.101339 2.153665 2.825982 2.819303 24 C 1.404034 2.544341 3.559116 4.839737 5.260900 25 C 2.440986 3.834107 4.742848 6.106627 6.628305 26 H 3.430544 4.710320 5.624225 6.930654 7.336496 27 H 2.161838 2.746116 3.762502 4.833461 4.985961 28 H 2.159241 2.752461 3.097798 4.338073 5.346602 29 H 3.420134 4.697731 5.184565 6.573490 7.565597 30 H 6.060417 7.570442 8.213664 9.671621 10.521831 31 H 5.128995 6.564562 7.291630 8.713291 9.570212 32 H 5.134350 6.568373 6.967324 8.407578 9.410370 33 O 2.448230 1.458422 2.419736 2.997865 3.315704 34 H 2.561585 1.982157 3.254373 3.895692 4.032896 35 H 2.784375 2.247546 1.298832 2.194139 3.088309 36 O 3.583657 3.398085 2.659051 3.348925 4.042251 37 H 3.220154 3.445798 3.044930 4.021239 4.719416 11 12 13 14 15 11 C 0.000000 12 C 1.407882 0.000000 13 C 2.442224 1.408742 0.000000 14 C 2.795235 2.409550 1.383036 0.000000 15 H 3.885794 3.395650 2.136519 1.090567 0.000000 16 H 3.424340 2.164534 1.087161 2.154333 2.470965 17 N 2.456491 1.430505 2.457535 3.717193 4.591466 18 O 3.581117 2.308438 2.740613 4.122094 4.779175 19 O 2.740575 2.309009 3.582514 4.717872 5.677988 20 H 1.087101 2.161733 3.423161 3.882229 4.972767 21 H 2.129190 3.392450 3.890850 3.419417 4.328039 22 H 4.568775 4.797191 3.996250 2.619360 2.374731 23 H 4.160225 5.200381 5.229183 4.230610 4.731046 24 C 6.628833 7.524136 7.269894 6.042603 6.154942 25 C 7.999041 8.844602 8.497124 7.217004 7.191506 26 H 8.678621 9.589054 9.319045 8.078302 8.100540 27 H 6.293675 7.313002 7.241913 6.130923 6.408732 28 H 6.605780 7.030958 6.328496 5.002549 4.691116 29 H 8.885480 9.351992 8.604314 7.236151 6.800117 30 H 11.893950 12.503222 11.835986 10.457171 10.054995 31 H 10.930420 11.524841 10.861601 9.492671 9.105905 32 H 10.747312 11.209437 10.419358 9.037195 8.528899 33 O 4.523912 5.313992 5.144416 4.116090 4.450082 34 H 5.219429 6.126059 6.060924 5.067729 5.413784 35 H 4.273163 4.745385 4.243533 3.044817 3.166243 36 O 5.075806 5.510508 5.048623 4.005869 4.065714 37 H 5.858181 6.379009 5.909963 4.781253 4.761141 16 17 18 19 20 16 H 0.000000 17 N 2.677108 0.000000 18 O 2.435234 1.245804 0.000000 19 O 3.916319 1.245825 2.177750 0.000000 20 H 4.315828 2.672524 3.911708 2.431268 0.000000 21 H 4.977829 4.583798 5.672474 4.767114 2.458367 22 H 4.683879 6.201595 6.724887 7.042982 5.533767 23 H 6.257394 6.538823 7.503068 6.881236 4.629864 24 C 8.184263 8.914406 9.773774 9.358621 7.159956 25 C 9.358061 10.246702 11.063548 10.727369 8.549145 26 H 10.201673 10.964758 11.821510 11.378378 9.150950 27 H 8.215353 8.647798 9.588528 8.971852 6.695790 28 H 6.989824 8.424892 8.994931 9.171764 7.431729 29 H 9.218679 10.765331 11.320064 11.512661 9.680929 30 H 12.490737 13.933219 14.557918 14.600155 12.589952 31 H 11.519185 12.947521 13.568899 13.618569 11.636160 32 H 10.992473 12.629668 13.158816 13.392153 11.539166 33 O 6.061267 6.635772 7.470271 7.104327 5.114991 34 H 6.996170 7.408268 8.298841 7.773320 5.674684 35 H 5.062191 6.129459 6.800296 6.816651 5.107076 36 O 5.778967 6.794144 7.425651 7.441499 5.821425 37 H 6.649715 7.694015 8.349827 8.316623 6.569080 21 22 23 24 25 21 H 0.000000 22 H 3.801773 0.000000 23 H 2.173661 3.071903 0.000000 24 C 4.722679 3.935206 2.581195 0.000000 25 C 6.116438 4.911642 3.973447 1.394752 0.000000 26 H 6.742988 5.884170 4.656633 2.166838 1.089889 27 H 4.303924 4.393520 2.323203 1.091100 2.147580 28 H 5.342429 2.512074 3.793771 3.395242 3.874988 29 H 7.430490 4.630508 5.525606 3.879226 3.419547 30 H 10.193510 7.862775 8.069379 5.647322 4.374023 31 H 9.268177 6.875745 7.190119 5.046623 4.029133 32 H 9.239489 6.460362 7.232179 5.054730 4.035061 33 O 3.047400 2.773764 2.080779 3.580152 4.745156 34 H 3.551905 3.622968 2.339824 3.465479 4.537131 35 H 3.256485 1.888863 2.517061 3.392907 4.476938 36 O 4.143485 3.110971 3.422263 3.734473 4.598449 37 H 4.665699 3.394120 3.498232 3.123258 3.792946 26 27 28 29 30 26 H 0.000000 27 H 2.484003 0.000000 28 H 4.964785 4.304109 0.000000 29 H 4.317353 4.970284 2.453321 0.000000 30 H 4.445748 6.521241 5.973506 3.634444 0.000000 31 H 4.467332 6.039373 4.670114 2.339428 1.791892 32 H 4.475333 6.050420 4.676685 2.342468 1.791751 33 O 5.662678 3.850668 2.828870 5.002557 8.121272 34 H 5.391588 3.717271 3.130055 4.985966 7.885189 35 H 5.216775 3.466745 3.766170 5.407823 8.037752 36 O 5.124189 3.660826 4.760905 5.953524 8.085753 37 H 4.263496 3.144624 4.529539 5.365327 7.217493 31 32 33 34 35 31 H 0.000000 32 H 1.798012 0.000000 33 O 6.855366 7.142412 0.000000 34 H 6.584420 7.092887 0.967266 0.000000 35 H 7.385919 6.825376 3.518795 4.214328 0.000000 36 O 7.730192 6.949350 4.778523 5.374754 1.360242 37 H 6.972894 6.168026 4.880587 5.349909 1.850789 36 37 36 O 0.000000 37 H 0.966569 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.983786 -1.036308 -0.403697 2 8 0 -6.260348 -0.094244 0.392798 3 6 0 -4.924277 0.070936 0.142524 4 6 0 -4.209623 -0.624243 -0.845117 5 6 0 -2.842517 -0.373885 -1.013042 6 6 0 -2.161958 0.559469 -0.220584 7 6 0 -0.676142 0.819598 -0.407492 8 6 0 0.174813 -0.373631 -0.012159 9 6 0 1.627390 -0.248380 -0.081009 10 6 0 2.317082 0.981857 0.115156 11 6 0 3.699529 1.048914 0.142209 12 6 0 4.457671 -0.124627 -0.031440 13 6 0 3.814341 -1.361642 -0.232617 14 6 0 2.432360 -1.410678 -0.255315 15 1 0 1.939877 -2.370531 -0.414934 16 1 0 4.408081 -2.261417 -0.373315 17 7 0 5.886532 -0.059204 -0.010902 18 8 0 6.542325 -1.106402 -0.170079 19 8 0 6.439986 1.042678 0.166933 20 1 0 4.207829 1.998239 0.291214 21 1 0 1.751743 1.902651 0.245701 22 1 0 -0.171332 -1.287755 -0.513623 23 1 0 -0.410921 1.685964 0.218619 24 6 0 -2.897806 1.250295 0.755427 25 6 0 -4.259203 1.012384 0.943392 26 1 0 -4.822620 1.553916 1.703105 27 1 0 -2.398471 1.990745 1.382243 28 1 0 -2.303706 -0.917780 -1.789011 29 1 0 -4.698416 -1.355281 -1.484478 30 1 0 -8.014641 -1.003212 -0.039529 31 1 0 -6.959924 -0.756782 -1.467016 32 1 0 -6.581998 -2.052310 -0.278897 33 8 0 -0.386964 1.162741 -1.795160 34 1 0 -0.962567 1.898765 -2.045267 35 1 0 -0.090136 -0.591854 1.240496 36 8 0 -0.358903 -0.813843 2.555313 37 1 0 -1.314529 -0.686735 2.625155 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0574847 0.0960539 0.0956250 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.6149292661 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.53D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998607 0.052757 0.000028 0.000002 Ang= 6.05 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25386843. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2395. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1843 1540. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2730. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2431 1123. Error on total polarization charges = 0.02718 SCF Done: E(RB3LYP) = -1012.24867871 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0062 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 0.000024975 0.000020682 0.000026452 2 8 -0.000053380 -0.000015674 0.000004579 3 6 0.000028474 -0.000007054 0.000027612 4 6 -0.000059046 -0.000025248 0.000007400 5 6 0.000010402 0.000084845 0.000061734 6 6 -0.000044553 -0.000006297 -0.000089765 7 6 0.000002388 0.000221757 -0.000081796 8 6 0.000046785 0.000040061 -0.000016475 9 6 0.000096874 0.000089573 -0.000003168 10 6 -0.000051680 0.000014921 -0.000001584 11 6 0.000009836 0.000003186 0.000018446 12 6 -0.000017635 -0.000009490 -0.000008781 13 6 0.000002616 0.000009624 -0.000007410 14 6 0.000020836 -0.000026532 0.000071912 15 1 0.000010642 0.000001419 -0.000009496 16 1 0.000002986 0.000005142 0.000001806 17 7 0.000006509 -0.000013737 -0.000013667 18 8 -0.000005214 -0.000032558 0.000017479 19 8 0.000022309 0.000037509 -0.000002804 20 1 -0.000016849 0.000008470 0.000007294 21 1 0.000001861 -0.000012614 0.000007128 22 1 -0.000040250 -0.000023336 0.000052738 23 1 0.000001093 0.000072083 0.000050547 24 6 -0.000043127 -0.000015260 -0.000057389 25 6 0.000063305 0.000076071 -0.000041561 26 1 0.000007510 0.000001375 -0.000003274 27 1 -0.000009993 -0.000041288 -0.000011280 28 1 -0.000026457 -0.000010067 0.000049441 29 1 -0.000015633 -0.000012521 -0.000015181 30 1 -0.000003253 -0.000002246 0.000004336 31 1 -0.000002640 -0.000003027 -0.000005046 32 1 0.000023026 0.000002215 0.000010903 33 8 -0.000003571 -0.000070929 -0.000012786 34 1 0.000035606 -0.000083232 -0.000028413 35 1 -0.000095576 -0.000069264 -0.000045302 36 8 0.000082428 -0.000246286 -0.000054668 37 1 -0.000011603 0.000037730 0.000090038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246286 RMS 0.000049376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000501126 RMS 0.000092476 Search for a saddle point. Step number 56 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06054 0.00059 0.00109 0.00265 0.00369 Eigenvalues --- 0.00434 0.00512 0.00603 0.01355 0.01441 Eigenvalues --- 0.01594 0.01704 0.01749 0.01799 0.01837 Eigenvalues --- 0.01996 0.02038 0.02085 0.02148 0.02288 Eigenvalues --- 0.02294 0.02398 0.02438 0.02497 0.02728 Eigenvalues --- 0.02789 0.02808 0.02855 0.03222 0.04251 Eigenvalues --- 0.04566 0.05073 0.05389 0.06465 0.06578 Eigenvalues --- 0.07612 0.07895 0.08309 0.08406 0.09652 Eigenvalues --- 0.10785 0.10797 0.11079 0.11345 0.11405 Eigenvalues --- 0.11731 0.11762 0.12346 0.12452 0.12555 Eigenvalues --- 0.12866 0.15048 0.15879 0.16853 0.17319 Eigenvalues --- 0.17792 0.18080 0.18107 0.18413 0.18843 Eigenvalues --- 0.19421 0.19789 0.20993 0.21739 0.21888 Eigenvalues --- 0.22140 0.24102 0.25571 0.27967 0.29333 Eigenvalues --- 0.32089 0.32676 0.32992 0.33155 0.33919 Eigenvalues --- 0.34037 0.34270 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36509 Eigenvalues --- 0.36713 0.36787 0.37426 0.39417 0.40389 Eigenvalues --- 0.41128 0.41961 0.44199 0.44872 0.45247 Eigenvalues --- 0.45918 0.46422 0.49081 0.49872 0.50492 Eigenvalues --- 0.51796 0.52328 0.52351 0.52579 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 D39 1 0.82519 -0.52222 0.06354 0.05290 0.05110 D33 A30 D35 R16 R17 1 0.05101 0.05078 -0.05047 -0.04643 0.04621 RFO step: Lambda0=6.417197000D-08 Lambda=-4.04145899D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01569448 RMS(Int)= 0.00043445 Iteration 2 RMS(Cart)= 0.00050797 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70254 -0.00005 0.00000 -0.00011 -0.00011 2.70243 R2 2.06696 0.00000 0.00000 0.00001 0.00001 2.06698 R3 2.07814 0.00000 0.00000 0.00004 0.00004 2.07818 R4 2.07807 0.00000 0.00000 0.00001 0.00001 2.07809 R5 2.58762 0.00002 0.00000 0.00007 0.00007 2.58769 R6 2.65198 0.00000 0.00000 -0.00002 -0.00002 2.65196 R7 2.65238 -0.00006 0.00000 -0.00007 -0.00007 2.65231 R8 2.64552 0.00009 0.00000 0.00022 0.00022 2.64574 R9 2.05461 0.00002 0.00000 0.00002 0.00002 2.05462 R10 2.64717 -0.00005 0.00000 -0.00015 -0.00015 2.64702 R11 2.05995 -0.00005 0.00000 -0.00005 -0.00005 2.05990 R12 2.87229 0.00009 0.00000 0.00010 0.00010 2.87239 R13 2.65324 -0.00006 0.00000 -0.00001 -0.00001 2.65323 R14 2.86853 0.00019 0.00000 -0.00003 -0.00003 2.86850 R15 2.08123 0.00003 0.00000 0.00021 0.00021 2.08144 R16 2.75602 -0.00011 0.00000 -0.00021 -0.00021 2.75581 R17 2.75823 0.00009 0.00000 0.00038 0.00038 2.75861 R18 2.07604 -0.00001 0.00000 0.00019 0.00019 2.07623 R19 2.45444 0.00013 0.00000 0.00136 0.00136 2.45580 R20 2.69088 -0.00001 0.00000 -0.00007 -0.00007 2.69080 R21 2.69198 0.00000 0.00000 0.00008 0.00008 2.69206 R22 2.61602 0.00000 0.00000 0.00008 0.00008 2.61610 R23 2.05669 -0.00001 0.00000 -0.00010 -0.00010 2.05659 R24 2.66051 0.00002 0.00000 -0.00005 -0.00005 2.66046 R25 2.05432 0.00000 0.00000 0.00001 0.00001 2.05433 R26 2.66214 -0.00000 0.00000 -0.00001 -0.00001 2.66212 R27 2.70326 0.00002 0.00000 0.00006 0.00006 2.70332 R28 2.61356 0.00000 0.00000 -0.00005 -0.00005 2.61351 R29 2.05444 -0.00000 0.00000 -0.00001 -0.00001 2.05442 R30 2.06087 -0.00000 0.00000 0.00001 0.00001 2.06088 R31 2.35423 0.00001 0.00000 0.00001 0.00001 2.35424 R32 2.35427 0.00004 0.00000 0.00002 0.00002 2.35429 R33 3.93210 0.00007 0.00000 0.00039 0.00039 3.93249 R34 2.63570 -0.00011 0.00000 -0.00025 -0.00025 2.63545 R35 2.06188 -0.00003 0.00000 -0.00002 -0.00002 2.06186 R36 2.05959 -0.00001 0.00000 -0.00001 -0.00001 2.05958 R37 1.82787 -0.00009 0.00000 -0.00011 -0.00011 1.82776 R38 2.57048 0.00012 0.00000 -0.00028 -0.00028 2.57021 R39 1.82655 0.00002 0.00000 0.00009 0.00009 1.82664 A1 1.84563 0.00001 0.00000 0.00003 0.00003 1.84567 A2 1.93917 0.00001 0.00000 0.00008 0.00008 1.93925 A3 1.93968 -0.00004 0.00000 -0.00012 -0.00012 1.93957 A4 1.91207 0.00000 0.00000 -0.00003 -0.00003 1.91204 A5 1.91189 0.00001 0.00000 0.00006 0.00006 1.91195 A6 1.91415 0.00000 0.00000 -0.00003 -0.00003 1.91412 A7 2.06150 -0.00007 0.00000 -0.00015 -0.00015 2.06135 A8 2.17215 0.00002 0.00000 0.00006 0.00006 2.17221 A9 2.02524 0.00000 0.00000 0.00001 0.00001 2.02525 A10 2.08579 -0.00002 0.00000 -0.00007 -0.00007 2.08572 A11 2.08647 -0.00002 0.00000 0.00006 0.00006 2.08654 A12 2.11529 0.00000 0.00000 -0.00004 -0.00004 2.11525 A13 2.08143 0.00002 0.00000 -0.00003 -0.00003 2.08140 A14 2.12437 0.00001 0.00000 -0.00001 -0.00001 2.12436 A15 2.07014 -0.00001 0.00000 -0.00024 -0.00024 2.06990 A16 2.08864 0.00000 0.00000 0.00025 0.00025 2.08889 A17 2.11693 0.00030 0.00000 0.00164 0.00164 2.11857 A18 2.05609 -0.00006 0.00000 -0.00022 -0.00022 2.05587 A19 2.11017 -0.00024 0.00000 -0.00142 -0.00142 2.10875 A20 1.96215 0.00027 0.00000 0.00153 0.00153 1.96369 A21 1.87563 -0.00016 0.00000 -0.00099 -0.00099 1.87463 A22 1.92954 0.00004 0.00000 0.00030 0.00030 1.92984 A23 1.91273 0.00003 0.00000 0.00045 0.00045 1.91317 A24 1.89821 -0.00027 0.00000 -0.00159 -0.00159 1.89662 A25 2.06935 -0.00034 0.00000 -0.00169 -0.00172 2.06763 A26 1.93753 -0.00003 0.00000 -0.00095 -0.00091 1.93662 A27 1.84304 0.00050 0.00000 0.00912 0.00912 1.85216 A28 1.94275 0.00025 0.00000 0.00028 0.00026 1.94301 A29 1.83684 -0.00016 0.00000 0.00100 0.00098 1.83783 A30 1.80920 -0.00021 0.00000 -0.00801 -0.00801 1.80120 A31 2.15276 -0.00015 0.00000 0.00038 0.00038 2.15314 A32 2.09222 0.00014 0.00000 -0.00027 -0.00027 2.09195 A33 2.03541 0.00001 0.00000 -0.00013 -0.00013 2.03528 A34 2.12731 0.00001 0.00000 0.00006 0.00006 2.12737 A35 2.08964 -0.00001 0.00000 0.00024 0.00024 2.08988 A36 2.06623 -0.00000 0.00000 -0.00030 -0.00030 2.06593 A37 2.08860 -0.00001 0.00000 0.00003 0.00003 2.08863 A38 2.10821 -0.00001 0.00000 -0.00012 -0.00012 2.10808 A39 2.08636 0.00003 0.00000 0.00010 0.00010 2.08646 A40 2.09860 -0.00000 0.00000 -0.00005 -0.00006 2.09855 A41 2.09207 0.00004 0.00000 0.00004 0.00004 2.09211 A42 2.09250 -0.00003 0.00000 0.00002 0.00002 2.09251 A43 2.08266 0.00001 0.00000 0.00001 0.00001 2.08267 A44 2.08958 -0.00001 0.00000 -0.00003 -0.00003 2.08955 A45 2.11093 -0.00000 0.00000 0.00002 0.00002 2.11095 A46 2.13378 -0.00002 0.00000 0.00008 0.00008 2.13386 A47 2.07242 0.00002 0.00000 0.00000 0.00000 2.07242 A48 2.07699 -0.00000 0.00000 -0.00009 -0.00009 2.07690 A49 2.07775 -0.00003 0.00000 0.00004 0.00004 2.07779 A50 2.07857 0.00002 0.00000 -0.00009 -0.00009 2.07849 A51 2.12686 0.00001 0.00000 0.00005 0.00005 2.12691 A52 2.11919 0.00009 0.00000 0.00034 0.00034 2.11953 A53 2.08680 -0.00004 0.00000 -0.00009 -0.00009 2.08671 A54 2.07720 -0.00005 0.00000 -0.00025 -0.00025 2.07695 A55 2.09443 0.00001 0.00000 -0.00010 -0.00010 2.09433 A56 2.07836 0.00000 0.00000 0.00007 0.00007 2.07844 A57 2.11037 -0.00001 0.00000 0.00003 0.00003 2.11040 A58 1.88291 0.00000 0.00000 0.00044 0.00044 1.88335 A59 1.62287 0.00001 0.00000 0.00241 0.00241 1.62529 A60 1.81701 0.00010 0.00000 0.00288 0.00288 1.81989 A61 3.14861 0.00028 0.00000 0.00155 0.00157 3.15018 A62 3.14602 -0.00048 0.00000 -0.01425 -0.01425 3.13177 D1 -3.13882 -0.00001 0.00000 -0.00086 -0.00086 -3.13968 D2 -1.06557 0.00000 0.00000 -0.00082 -0.00082 -1.06639 D3 1.07104 -0.00001 0.00000 -0.00089 -0.00089 1.07016 D4 -0.00155 0.00002 0.00000 0.00080 0.00080 -0.00075 D5 3.13439 0.00003 0.00000 0.00087 0.00087 3.13526 D6 3.14134 0.00001 0.00000 -0.00001 -0.00001 3.14133 D7 0.00014 0.00001 0.00000 -0.00007 -0.00007 0.00007 D8 0.00559 0.00000 0.00000 -0.00008 -0.00008 0.00551 D9 -3.13561 0.00000 0.00000 -0.00014 -0.00014 -3.13575 D10 -3.13724 -0.00003 0.00000 -0.00050 -0.00050 -3.13774 D11 -0.00288 -0.00000 0.00000 0.00006 0.00006 -0.00282 D12 -0.00101 -0.00003 0.00000 -0.00043 -0.00043 -0.00144 D13 3.13336 0.00000 0.00000 0.00013 0.00013 3.13348 D14 -0.00273 0.00002 0.00000 0.00034 0.00034 -0.00239 D15 -3.13482 -0.00001 0.00000 -0.00042 -0.00042 -3.13524 D16 3.13847 0.00002 0.00000 0.00040 0.00040 3.13888 D17 0.00638 -0.00001 0.00000 -0.00035 -0.00035 0.00603 D18 3.13722 -0.00002 0.00000 0.00013 0.00013 3.13735 D19 -0.00464 -0.00002 0.00000 -0.00008 -0.00008 -0.00472 D20 -0.01397 0.00001 0.00000 0.00089 0.00089 -0.01308 D21 3.12735 0.00001 0.00000 0.00068 0.00068 3.12803 D22 -1.17824 0.00009 0.00000 0.00005 0.00005 -1.17819 D23 2.99885 -0.00000 0.00000 -0.00078 -0.00078 2.99808 D24 0.94678 -0.00005 0.00000 -0.00071 -0.00071 0.94606 D25 1.96363 0.00009 0.00000 0.00027 0.00027 1.96389 D26 -0.14246 -0.00000 0.00000 -0.00056 -0.00056 -0.14302 D27 -2.19454 -0.00005 0.00000 -0.00050 -0.00050 -2.19504 D28 0.00934 -0.00000 0.00000 -0.00044 -0.00044 0.00890 D29 -3.13136 -0.00001 0.00000 -0.00054 -0.00054 -3.13190 D30 -3.13252 -0.00000 0.00000 -0.00065 -0.00065 -3.13317 D31 0.00997 -0.00001 0.00000 -0.00075 -0.00075 0.00922 D32 -3.09375 0.00009 0.00000 0.00941 0.00941 -3.08433 D33 0.90789 0.00008 0.00000 0.01164 0.01165 0.91953 D34 -1.04180 0.00007 0.00000 0.01661 0.01660 -1.02520 D35 -1.00915 0.00008 0.00000 0.00945 0.00945 -0.99970 D36 2.99249 0.00007 0.00000 0.01168 0.01168 3.00417 D37 1.04280 0.00006 0.00000 0.01664 0.01664 1.05944 D38 1.04669 0.00006 0.00000 0.00914 0.00914 1.05582 D39 -1.23487 0.00005 0.00000 0.01137 0.01137 -1.22349 D40 3.09864 0.00004 0.00000 0.01633 0.01632 3.11496 D41 0.93730 -0.00011 0.00000 -0.00548 -0.00548 0.93181 D42 3.09957 0.00006 0.00000 -0.00444 -0.00444 3.09513 D43 0.52589 0.00014 0.00000 -0.00676 -0.00677 0.51912 D44 -2.69876 0.00012 0.00000 -0.00692 -0.00693 -2.70569 D45 2.80509 0.00003 0.00000 -0.00955 -0.00955 2.79554 D46 -0.41955 0.00000 0.00000 -0.00971 -0.00971 -0.42926 D47 -1.52932 -0.00018 0.00000 -0.01822 -0.01822 -1.54754 D48 1.52922 -0.00021 0.00000 -0.01838 -0.01838 1.51084 D49 0.71451 0.00005 0.00000 -0.08591 -0.08598 0.62853 D50 2.91532 -0.00009 0.00000 -0.07951 -0.07950 2.83582 D51 -1.32583 -0.00009 0.00000 -0.08521 -0.08515 -1.41098 D52 3.05585 -0.00001 0.00000 0.00022 0.00022 3.05607 D53 -0.08901 -0.00000 0.00000 -0.00013 -0.00013 -0.08914 D54 -0.00520 0.00001 0.00000 0.00039 0.00039 -0.00481 D55 3.13313 0.00002 0.00000 0.00004 0.00004 3.13317 D56 -3.06009 0.00002 0.00000 0.00014 0.00014 -3.05995 D57 0.08474 0.00003 0.00000 0.00021 0.00021 0.08494 D58 0.00391 -0.00001 0.00000 0.00002 0.00002 0.00393 D59 -3.13445 -0.00000 0.00000 0.00008 0.00008 -3.13437 D60 0.00303 -0.00000 0.00000 -0.00044 -0.00044 0.00259 D61 3.13939 0.00000 0.00000 -0.00048 -0.00048 3.13891 D62 -3.13534 -0.00001 0.00000 -0.00009 -0.00009 -3.13543 D63 0.00102 -0.00000 0.00000 -0.00014 -0.00014 0.00089 D64 0.00065 -0.00000 0.00000 0.00009 0.00009 0.00074 D65 3.13616 0.00000 0.00000 0.00004 0.00004 3.13620 D66 -3.13578 -0.00001 0.00000 0.00013 0.00013 -3.13565 D67 -0.00027 -0.00000 0.00000 0.00008 0.00008 -0.00019 D68 -0.00191 -0.00000 0.00000 0.00030 0.00030 -0.00161 D69 3.13352 0.00000 0.00000 0.00023 0.00023 3.13375 D70 -3.13742 -0.00001 0.00000 0.00035 0.00035 -3.13707 D71 -0.00199 -0.00000 0.00000 0.00028 0.00028 -0.00171 D72 -3.13790 -0.00003 0.00000 -0.00365 -0.00365 -3.14155 D73 0.00495 -0.00002 0.00000 -0.00371 -0.00371 0.00124 D74 -0.00237 -0.00003 0.00000 -0.00369 -0.00369 -0.00606 D75 3.14048 -0.00002 0.00000 -0.00376 -0.00376 3.13672 D76 -0.00047 0.00001 0.00000 -0.00036 -0.00036 -0.00083 D77 3.13788 0.00000 0.00000 -0.00042 -0.00042 3.13746 D78 -3.13583 0.00000 0.00000 -0.00028 -0.00028 -3.13611 D79 0.00252 -0.00000 0.00000 -0.00034 -0.00034 0.00218 D80 -2.11906 -0.00000 0.00000 0.00374 0.00374 -2.11532 D81 -0.00664 0.00002 0.00000 0.00070 0.00070 -0.00594 D82 -3.14086 -0.00001 0.00000 0.00013 0.00013 -3.14073 D83 3.13407 0.00003 0.00000 0.00080 0.00080 3.13487 D84 -0.00016 0.00000 0.00000 0.00023 0.00023 0.00007 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000092 0.000300 YES Maximum Displacement 0.108159 0.001800 NO RMS Displacement 0.015773 0.001200 NO Predicted change in Energy=-2.065784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977517 -0.998423 -0.688455 2 8 0 -6.256739 -0.362669 0.370500 3 6 0 -4.927027 -0.098301 0.177914 4 6 0 -4.216832 -0.409653 -0.991741 5 6 0 -2.856053 -0.091956 -1.078513 6 6 0 -2.177593 0.534865 -0.025488 7 6 0 -0.698717 0.871456 -0.125691 8 6 0 0.178173 -0.367109 -0.160048 9 6 0 1.627406 -0.193210 -0.181925 10 6 0 2.292159 0.915874 0.414364 11 6 0 3.673064 1.001040 0.462924 12 6 0 4.454803 -0.029947 -0.092058 13 6 0 3.836532 -1.142954 -0.694960 14 6 0 2.455808 -1.212332 -0.733799 15 1 0 1.982838 -2.074496 -1.205302 16 1 0 4.448299 -1.930756 -1.127412 17 7 0 5.882088 0.056853 -0.050128 18 8 0 6.558943 -0.864098 -0.545866 19 8 0 6.413094 1.050296 0.482046 20 1 0 4.161947 1.857451 0.920475 21 1 0 1.708569 1.727484 0.844613 22 1 0 -0.152848 -1.061386 -0.944609 23 1 0 -0.439825 1.483580 0.752642 24 6 0 -2.909210 0.845240 1.131967 25 6 0 -4.264074 0.533341 1.241613 26 1 0 -4.824007 0.778928 2.143838 27 1 0 -2.411532 1.341941 1.966282 28 1 0 -2.320963 -0.335322 -1.996480 29 1 0 -4.704198 -0.893897 -1.834425 30 1 0 -8.003161 -1.109055 -0.324853 31 1 0 -6.974028 -0.379375 -1.597390 32 1 0 -6.558206 -1.989666 -0.914073 33 8 0 -0.433487 1.664466 -1.320455 34 1 0 -1.027202 2.427913 -1.308532 35 1 0 -0.072655 -1.017359 0.936807 36 8 0 -0.322266 -1.709401 2.080761 37 1 0 -1.267064 -1.578223 2.237285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430067 0.000000 3 C 2.401109 1.369348 0.000000 4 C 2.839017 2.453391 1.403357 0.000000 5 C 4.237959 3.706425 2.422309 1.400064 0.000000 6 C 5.082300 4.195451 2.828720 2.446273 1.400740 7 C 6.575445 5.714970 4.348702 3.842970 2.547573 8 C 7.202894 6.456748 5.123431 4.473209 3.182109 9 C 8.657346 7.905292 6.564989 5.904047 4.573350 10 C 9.529304 8.644087 7.293908 6.789780 5.454217 11 C 10.897633 10.023434 8.674753 8.145953 6.797060 12 C 11.488759 10.726686 9.385963 8.726446 7.377368 13 C 10.815017 10.179301 8.868663 8.092125 6.785456 14 C 9.435859 8.823258 7.521871 6.725694 5.439663 15 H 9.039526 8.561784 7.318802 6.422867 5.230813 16 H 11.472193 10.922476 9.641499 8.798674 7.532406 17 N 12.918611 12.153355 10.812633 10.153445 8.799706 18 O 13.537878 12.858183 11.534202 10.794566 9.461610 19 O 13.596904 12.748866 11.402198 10.830458 9.468747 20 H 11.611732 10.666790 9.326618 8.888209 7.553043 21 H 9.231954 8.248616 6.914414 6.561245 5.276794 22 H 6.829765 6.282930 4.998037 4.116181 2.874899 23 H 7.139924 6.114831 4.792456 4.570884 3.416665 24 C 4.823293 3.639345 2.423236 2.791911 2.401538 25 C 3.665275 2.352102 1.403543 2.424735 2.785050 26 H 3.977244 2.549646 2.155227 3.407821 3.874897 27 H 5.776950 4.498648 3.405917 3.882923 3.394766 28 H 4.882021 4.592785 3.402313 2.146938 1.090051 29 H 2.547970 2.748505 2.175347 1.087260 2.151779 30 H 1.093797 2.022523 3.276736 3.907709 5.300492 31 H 1.099725 2.094606 2.724137 2.823094 4.160477 32 H 1.099676 2.094787 2.725884 2.825687 4.163446 33 O 7.093288 6.393658 5.054142 4.327091 3.002062 34 H 6.894239 6.160727 4.878516 4.280874 3.122074 35 H 7.093586 6.244375 4.998551 4.611161 3.558819 36 O 7.243371 6.321128 5.236439 5.128086 4.360874 37 H 6.442468 5.464368 4.452696 4.526952 3.965903 6 7 8 9 10 6 C 0.000000 7 C 1.520003 0.000000 8 C 2.526123 1.517947 0.000000 9 C 3.877188 2.558814 1.459793 0.000000 10 C 4.507474 3.039568 2.538687 1.423912 0.000000 11 C 5.889486 4.413131 3.804495 2.454949 1.384381 12 C 6.656735 5.231867 4.290439 2.833532 2.414140 13 C 6.279568 4.995038 3.777784 2.458751 2.802582 14 C 5.002280 3.829230 2.496240 1.424579 2.423700 15 H 5.050734 4.127340 2.695281 2.170915 3.414867 16 H 7.155136 5.945386 4.649167 3.445352 3.889642 17 N 8.073881 6.631462 5.720705 4.264061 3.720385 18 O 8.863123 7.474111 6.411714 4.990251 4.721842 19 O 8.621089 7.139971 6.426162 4.988985 4.123683 20 H 6.544757 5.068797 4.688992 3.441568 2.153792 21 H 4.157123 2.733002 2.781866 2.179320 1.088302 22 H 2.737224 2.168981 1.098695 2.122433 3.425554 23 H 2.127295 1.101449 2.154061 2.821079 2.810776 24 C 1.404029 2.543357 3.559639 4.835863 5.251112 25 C 2.441096 3.833486 4.744368 6.104415 6.619280 26 H 3.430605 4.709282 5.625220 6.926396 7.324592 27 H 2.161769 2.744347 3.761477 4.825402 4.971387 28 H 2.159303 2.754605 3.101480 4.347692 5.353369 29 H 3.420139 4.698949 5.188314 6.581104 7.568443 30 H 6.060473 7.570799 8.216562 9.675073 10.518574 31 H 5.129571 6.565821 7.295210 8.719110 9.570112 32 H 5.133479 6.568194 6.969939 8.412345 9.409350 33 O 2.448437 1.458311 2.418258 2.999082 3.316494 34 H 2.559929 1.982315 3.253321 3.896983 4.033954 35 H 2.786786 2.255766 1.299551 2.195676 3.098819 36 O 3.593780 3.416281 2.659589 3.349598 4.062532 37 H 3.227127 3.450739 3.050035 4.018556 4.712921 11 12 13 14 15 11 C 0.000000 12 C 1.407855 0.000000 13 C 2.442156 1.408735 0.000000 14 C 2.795151 2.409532 1.383011 0.000000 15 H 3.885713 3.395601 2.136446 1.090571 0.000000 16 H 3.424264 2.164503 1.087154 2.154317 2.470876 17 N 2.456522 1.430536 2.457568 3.717207 4.591430 18 O 3.581159 2.308496 2.740713 4.122172 4.779190 19 O 2.740540 2.308988 3.582508 4.717825 5.677908 20 H 1.087106 2.161773 3.423150 3.882151 4.972691 21 H 2.129001 3.392303 3.890749 3.419396 4.328098 22 H 4.568626 4.798037 3.998016 2.621509 2.378131 23 H 4.151221 5.192463 5.223167 4.226363 4.728928 24 C 6.618022 7.516174 7.266059 6.041366 6.157907 25 C 7.988946 8.838258 8.495888 7.218480 7.198064 26 H 8.664584 9.578613 9.314362 8.077229 8.105055 27 H 6.276831 7.298315 7.231543 6.124194 6.406363 28 H 6.615352 7.044934 6.345154 5.018073 4.708864 29 H 8.890844 9.363203 8.620005 7.251102 6.819536 30 H 11.891481 12.506780 11.845526 10.467471 10.071120 31 H 10.932109 11.532836 10.875001 9.505863 9.124288 32 H 10.747992 11.216175 10.431468 9.049265 8.546429 33 O 4.525962 5.317460 5.148390 4.119242 4.453283 34 H 5.221735 6.129704 6.064938 5.070805 5.416889 35 H 4.281227 4.746728 4.237946 3.036786 3.151384 36 O 5.091812 5.510181 5.032007 3.985791 4.030510 37 H 5.848574 6.368890 5.902052 4.777133 4.760206 16 17 18 19 20 16 H 0.000000 17 N 2.677103 0.000000 18 O 2.435318 1.245809 0.000000 19 O 3.916305 1.245836 2.177793 0.000000 20 H 4.315825 2.672660 3.911851 2.431334 0.000000 21 H 4.977722 4.583648 5.672377 4.766822 2.457988 22 H 4.686126 6.202499 6.726519 7.043162 5.533136 23 H 6.251884 6.530435 7.495364 6.871933 4.619984 24 C 8.181924 8.905381 9.766416 9.347181 7.146366 25 C 9.358926 10.239152 11.058283 10.716628 8.535468 26 H 10.198976 10.952412 11.811248 11.362554 9.132753 27 H 8.206020 8.631425 9.573240 8.953326 6.676083 28 H 7.008823 8.439913 9.013136 9.184051 7.439422 29 H 9.238136 10.777620 11.336650 11.521290 9.683384 30 H 12.504326 13.936820 14.565842 14.599394 12.583356 31 H 11.536777 12.956235 13.582414 13.622888 11.634130 32 H 11.008730 12.637070 13.170500 13.395714 11.536358 33 O 6.065865 6.639626 7.475808 7.106468 5.116348 34 H 7.000851 7.412408 8.304733 7.775732 5.676369 35 H 5.053149 6.130818 6.797051 6.822532 5.118266 36 O 5.753230 6.793699 7.413821 7.452308 5.846098 37 H 6.641599 7.682194 8.336803 8.305107 6.558353 21 22 23 24 25 21 H 0.000000 22 H 3.800524 0.000000 23 H 2.164150 3.072438 0.000000 24 C 4.710075 3.942705 2.578609 0.000000 25 C 6.103774 4.921881 3.970759 1.394619 0.000000 26 H 6.727726 5.894488 4.653279 2.166732 1.089884 27 H 4.287426 4.398968 2.319614 1.091089 2.147299 28 H 5.344540 2.516809 3.795360 3.395135 3.874984 29 H 7.427818 4.640541 5.525413 3.878926 3.419463 30 H 10.184857 7.874884 8.067639 5.647118 4.374020 31 H 9.262275 6.886201 7.189511 5.046962 4.029497 32 H 9.233080 6.472345 7.230212 5.053528 4.034302 33 O 3.046292 2.765915 2.080983 3.579763 4.745212 34 H 3.551208 3.615542 2.342054 3.464512 4.535415 35 H 3.273442 1.883640 2.534449 3.399030 4.479462 36 O 4.179059 3.098628 3.460181 3.757483 4.612149 37 H 4.660647 3.410726 3.501875 3.129144 3.798965 26 27 28 29 30 26 H 0.000000 27 H 2.483655 0.000000 28 H 4.964777 4.304056 0.000000 29 H 4.317323 4.969976 2.453177 0.000000 30 H 4.445890 6.520966 5.973305 3.634317 0.000000 31 H 4.467779 6.039790 4.670356 2.339454 1.791898 32 H 4.474749 6.049046 4.675755 2.342030 1.791802 33 O 5.662346 3.849587 2.831736 5.004834 8.123029 34 H 5.390153 3.717541 3.127708 4.983101 7.883006 35 H 5.221007 3.477997 3.758223 5.398719 8.030761 36 O 5.144068 3.699842 4.744132 5.932543 8.071156 37 H 4.268107 3.148112 4.536549 5.372245 7.222166 31 32 33 34 35 31 H 0.000000 32 H 1.798018 0.000000 33 O 6.858036 7.143529 0.000000 34 H 6.582481 7.089613 0.967208 0.000000 35 H 7.379576 6.814214 3.523864 4.221684 0.000000 36 O 7.716457 6.923477 4.792037 5.394592 1.360095 37 H 6.979356 6.172238 4.885427 5.355323 1.852680 36 37 36 O 0.000000 37 H 0.966618 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989357 -0.981208 -0.479376 2 8 0 -6.259679 -0.116844 0.395572 3 6 0 -4.923979 0.065903 0.155523 4 6 0 -4.215791 -0.539219 -0.894100 5 6 0 -2.848339 -0.279191 -1.044565 6 6 0 -2.161132 0.575865 -0.173532 7 6 0 -0.675162 0.848593 -0.340622 8 6 0 0.175799 -0.376491 -0.059201 9 6 0 1.628423 -0.241367 -0.110380 10 6 0 2.313816 0.967888 0.198592 11 6 0 3.695994 1.035834 0.237014 12 6 0 4.458233 -0.115380 -0.038219 13 6 0 3.819255 -1.330968 -0.352207 14 6 0 2.437549 -1.381216 -0.385121 15 1 0 1.948555 -2.324068 -0.632629 16 1 0 4.416151 -2.212991 -0.570505 17 7 0 5.886841 -0.048385 -0.006207 18 8 0 6.546282 -1.076317 -0.252247 19 8 0 6.436358 1.035543 0.268087 20 1 0 4.200832 1.969349 0.472575 21 1 0 1.745597 1.871884 0.409114 22 1 0 -0.166525 -1.237040 -0.650302 23 1 0 -0.407040 1.654196 0.361022 24 6 0 -2.890708 1.177430 0.864320 25 6 0 -4.252218 0.928573 1.035564 26 1 0 -4.810486 1.400825 1.843748 27 1 0 -2.386090 1.855728 1.554066 28 1 0 -2.314799 -0.752715 -1.868775 29 1 0 -4.709807 -1.207723 -1.594946 30 1 0 -8.018527 -0.978515 -0.108981 31 1 0 -6.969321 -0.606917 -1.513253 32 1 0 -6.589945 -2.005325 -0.448641 33 8 0 -0.388673 1.315512 -1.692134 34 1 0 -0.966355 2.069380 -1.875048 35 1 0 -0.092921 -0.729673 1.162226 36 8 0 -0.361483 -1.111686 2.439645 37 1 0 -1.303951 -0.927648 2.550259 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0580080 0.0960894 0.0955455 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4257334937 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998869 -0.047544 -0.000073 -0.000004 Ang= -5.45 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25561683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 627. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 1972 443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1976 1972. Error on total polarization charges = 0.02726 SCF Done: E(RB3LYP) = -1012.24869473 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0062 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 0.000000165 -0.000006749 0.000002744 2 8 -0.000004945 0.000009099 -0.000003532 3 6 0.000008526 -0.000002973 -0.000008156 4 6 0.000005751 -0.000002873 0.000003705 5 6 0.000001900 -0.000003722 -0.000010013 6 6 -0.000007340 0.000010966 0.000033423 7 6 -0.000040592 -0.000017697 0.000002863 8 6 -0.000006926 -0.000004092 0.000030634 9 6 -0.000006122 -0.000021839 0.000010174 10 6 -0.000002342 0.000003958 -0.000031139 11 6 0.000001908 -0.000000915 -0.000006140 12 6 0.000000865 0.000005633 0.000000938 13 6 0.000001576 -0.000004512 0.000003857 14 6 0.000003956 0.000003403 0.000003562 15 1 -0.000003471 -0.000003377 0.000006138 16 1 -0.000000182 -0.000002633 0.000005924 17 7 0.000002495 0.000003890 0.000005553 18 8 0.000004064 0.000006034 -0.000002290 19 8 -0.000008824 -0.000007138 -0.000003189 20 1 0.000002439 0.000002812 -0.000007025 21 1 -0.000013220 0.000006952 -0.000009013 22 1 0.000008679 0.000011030 -0.000022346 23 1 -0.000006434 -0.000008592 -0.000037163 24 6 0.000009737 -0.000017132 -0.000008744 25 6 -0.000001824 -0.000002481 0.000008754 26 1 -0.000002363 0.000003995 -0.000000601 27 1 0.000000382 0.000012951 0.000001763 28 1 0.000005134 -0.000002325 -0.000006244 29 1 -0.000000298 -0.000004201 0.000003951 30 1 0.000000185 -0.000001604 0.000001403 31 1 -0.000000797 -0.000001874 -0.000000079 32 1 -0.000002094 -0.000002172 -0.000000457 33 8 0.000039364 -0.000025258 0.000038364 34 1 -0.000006558 0.000020475 0.000010227 35 1 0.000008585 0.000029525 0.000004146 36 8 -0.000006051 -0.000024781 -0.000003856 37 1 0.000014670 0.000038215 -0.000018131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040592 RMS 0.000012789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064763 RMS 0.000013241 Search for a saddle point. Step number 57 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06054 0.00021 0.00142 0.00381 0.00395 Eigenvalues --- 0.00435 0.00520 0.00573 0.01356 0.01442 Eigenvalues --- 0.01594 0.01704 0.01750 0.01799 0.01837 Eigenvalues --- 0.01996 0.02036 0.02087 0.02149 0.02287 Eigenvalues --- 0.02296 0.02397 0.02453 0.02501 0.02726 Eigenvalues --- 0.02790 0.02807 0.02855 0.03222 0.04256 Eigenvalues --- 0.04630 0.05071 0.05390 0.06479 0.06600 Eigenvalues --- 0.07611 0.07909 0.08309 0.08406 0.09663 Eigenvalues --- 0.10786 0.10797 0.11079 0.11345 0.11402 Eigenvalues --- 0.11731 0.11760 0.12340 0.12454 0.12555 Eigenvalues --- 0.12860 0.15058 0.15866 0.16853 0.17320 Eigenvalues --- 0.17788 0.18080 0.18110 0.18412 0.18843 Eigenvalues --- 0.19421 0.19790 0.21000 0.21731 0.21884 Eigenvalues --- 0.22136 0.24118 0.25574 0.27968 0.29327 Eigenvalues --- 0.32090 0.32676 0.32993 0.33155 0.33920 Eigenvalues --- 0.34037 0.34271 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36512 Eigenvalues --- 0.36713 0.36787 0.37425 0.39419 0.40389 Eigenvalues --- 0.41129 0.41961 0.44199 0.44872 0.45245 Eigenvalues --- 0.45917 0.46422 0.49082 0.49872 0.50496 Eigenvalues --- 0.51797 0.52329 0.52352 0.52579 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 0.82500 -0.52240 0.06387 0.05317 0.05128 D39 D33 D35 R16 R17 1 0.05118 0.05103 -0.05034 -0.04655 0.04622 RFO step: Lambda0=3.329771563D-10 Lambda=-8.23867562D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01651346 RMS(Int)= 0.00059937 Iteration 2 RMS(Cart)= 0.00063399 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000080 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00001 0.00000 0.00006 0.00006 2.70249 R2 2.06698 0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07818 0.00000 0.00000 0.00002 0.00002 2.07820 R4 2.07809 0.00000 0.00000 -0.00000 -0.00000 2.07808 R5 2.58769 0.00001 0.00000 -0.00002 -0.00002 2.58767 R6 2.65196 -0.00000 0.00000 0.00010 0.00010 2.65206 R7 2.65231 0.00001 0.00000 -0.00004 -0.00004 2.65227 R8 2.64574 -0.00001 0.00000 -0.00017 -0.00017 2.64557 R9 2.05462 -0.00000 0.00000 -0.00004 -0.00004 2.05459 R10 2.64702 0.00000 0.00000 0.00015 0.00015 2.64716 R11 2.05990 0.00001 0.00000 0.00010 0.00010 2.06000 R12 2.87239 -0.00001 0.00000 -0.00027 -0.00027 2.87212 R13 2.65323 -0.00001 0.00000 -0.00010 -0.00010 2.65313 R14 2.86850 -0.00002 0.00000 -0.00031 -0.00031 2.86820 R15 2.08144 -0.00001 0.00000 -0.00007 -0.00007 2.08137 R16 2.75581 -0.00001 0.00000 -0.00042 -0.00042 2.75539 R17 2.75861 -0.00002 0.00000 -0.00006 -0.00006 2.75855 R18 2.07623 0.00001 0.00000 0.00002 0.00002 2.07625 R19 2.45580 -0.00004 0.00000 -0.00170 -0.00170 2.45410 R20 2.69080 -0.00002 0.00000 -0.00023 -0.00023 2.69057 R21 2.69206 -0.00000 0.00000 0.00010 0.00010 2.69216 R22 2.61610 -0.00000 0.00000 0.00012 0.00012 2.61622 R23 2.05659 0.00001 0.00000 -0.00010 -0.00010 2.05650 R24 2.66046 -0.00000 0.00000 -0.00015 -0.00015 2.66031 R25 2.05433 0.00000 0.00000 0.00000 0.00000 2.05434 R26 2.66212 0.00000 0.00000 0.00013 0.00013 2.66225 R27 2.70332 -0.00000 0.00000 0.00001 0.00001 2.70334 R28 2.61351 0.00000 0.00000 -0.00009 -0.00009 2.61343 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06088 0.00000 0.00000 0.00003 0.00003 2.06091 R31 2.35424 -0.00000 0.00000 -0.00000 -0.00000 2.35423 R32 2.35429 -0.00001 0.00000 -0.00006 -0.00006 2.35423 R33 3.93249 -0.00003 0.00000 -0.00137 -0.00137 3.93112 R34 2.63545 0.00001 0.00000 0.00013 0.00013 2.63558 R35 2.06186 0.00001 0.00000 0.00009 0.00009 2.06195 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05959 R37 1.82776 0.00002 0.00000 0.00009 0.00009 1.82785 R38 2.57021 -0.00003 0.00000 0.00153 0.00153 2.57174 R39 1.82664 -0.00001 0.00000 -0.00002 -0.00002 1.82662 A1 1.84567 -0.00000 0.00000 -0.00007 -0.00007 1.84560 A2 1.93925 -0.00000 0.00000 -0.00006 -0.00006 1.93920 A3 1.93957 0.00001 0.00000 0.00017 0.00017 1.93974 A4 1.91204 -0.00000 0.00000 0.00001 0.00001 1.91205 A5 1.91195 -0.00000 0.00000 -0.00003 -0.00003 1.91192 A6 1.91412 -0.00000 0.00000 -0.00002 -0.00002 1.91411 A7 2.06135 0.00001 0.00000 0.00014 0.00014 2.06149 A8 2.17221 -0.00000 0.00000 -0.00013 -0.00013 2.17208 A9 2.02525 -0.00000 0.00000 0.00005 0.00005 2.02529 A10 2.08572 0.00000 0.00000 0.00008 0.00008 2.08580 A11 2.08654 -0.00000 0.00000 0.00005 0.00005 2.08659 A12 2.11525 -0.00000 0.00000 -0.00018 -0.00018 2.11507 A13 2.08140 0.00000 0.00000 0.00012 0.00012 2.08152 A14 2.12436 -0.00000 0.00000 -0.00012 -0.00012 2.12423 A15 2.06990 0.00000 0.00000 -0.00003 -0.00003 2.06987 A16 2.08889 -0.00000 0.00000 0.00015 0.00015 2.08905 A17 2.11857 -0.00004 0.00000 -0.00009 -0.00009 2.11848 A18 2.05587 0.00001 0.00000 0.00011 0.00011 2.05598 A19 2.10875 0.00003 0.00000 -0.00002 -0.00002 2.10872 A20 1.96369 -0.00001 0.00000 0.00062 0.00062 1.96431 A21 1.87463 0.00001 0.00000 -0.00009 -0.00009 1.87454 A22 1.92984 0.00003 0.00000 0.00042 0.00042 1.93026 A23 1.91317 0.00000 0.00000 -0.00091 -0.00091 1.91226 A24 1.89662 -0.00001 0.00000 0.00056 0.00056 1.89718 A25 2.06763 0.00001 0.00000 -0.00040 -0.00041 2.06722 A26 1.93662 0.00002 0.00000 0.00138 0.00138 1.93800 A27 1.85216 -0.00005 0.00000 -0.00059 -0.00059 1.85157 A28 1.94301 -0.00002 0.00000 -0.00052 -0.00052 1.94249 A29 1.83783 0.00003 0.00000 0.00207 0.00207 1.83990 A30 1.80120 0.00002 0.00000 -0.00221 -0.00221 1.79899 A31 2.15314 -0.00002 0.00000 0.00059 0.00059 2.15373 A32 2.09195 0.00001 0.00000 -0.00058 -0.00058 2.09137 A33 2.03528 0.00000 0.00000 0.00012 0.00012 2.03540 A34 2.12737 0.00000 0.00000 -0.00013 -0.00013 2.12725 A35 2.08988 -0.00001 0.00000 -0.00018 -0.00018 2.08970 A36 2.06593 0.00001 0.00000 0.00030 0.00030 2.06623 A37 2.08863 0.00000 0.00000 0.00007 0.00007 2.08870 A38 2.10808 0.00000 0.00000 0.00008 0.00008 2.10816 A39 2.08646 -0.00000 0.00000 -0.00016 -0.00016 2.08630 A40 2.09855 -0.00000 0.00000 0.00003 0.00003 2.09858 A41 2.09211 -0.00001 0.00000 -0.00020 -0.00020 2.09191 A42 2.09251 0.00001 0.00000 0.00017 0.00017 2.09268 A43 2.08267 -0.00000 0.00000 -0.00009 -0.00009 2.08257 A44 2.08955 0.00000 0.00000 0.00007 0.00007 2.08962 A45 2.11095 0.00000 0.00000 0.00003 0.00003 2.11098 A46 2.13386 -0.00000 0.00000 -0.00001 -0.00001 2.13385 A47 2.07242 -0.00000 0.00000 -0.00009 -0.00009 2.07234 A48 2.07690 0.00000 0.00000 0.00009 0.00009 2.07699 A49 2.07779 0.00001 0.00000 0.00013 0.00013 2.07792 A50 2.07849 -0.00001 0.00000 -0.00013 -0.00013 2.07836 A51 2.12691 -0.00000 0.00000 0.00000 0.00000 2.12691 A52 2.11953 -0.00001 0.00000 0.00001 0.00001 2.11954 A53 2.08671 0.00000 0.00000 0.00002 0.00002 2.08673 A54 2.07695 0.00000 0.00000 -0.00003 -0.00003 2.07692 A55 2.09433 -0.00000 0.00000 -0.00012 -0.00012 2.09420 A56 2.07844 0.00000 0.00000 0.00005 0.00005 2.07849 A57 2.11040 0.00000 0.00000 0.00007 0.00007 2.11047 A58 1.88335 -0.00001 0.00000 0.00002 0.00002 1.88337 A59 1.62529 -0.00001 0.00000 -0.00118 -0.00118 1.62410 A60 1.81989 -0.00006 0.00000 -0.00306 -0.00306 1.81683 A61 3.15018 -0.00005 0.00000 -0.00578 -0.00578 3.14440 A62 3.13177 0.00001 0.00000 -0.00247 -0.00247 3.12930 D1 -3.13968 -0.00000 0.00000 0.00077 0.00077 -3.13891 D2 -1.06639 -0.00000 0.00000 0.00070 0.00070 -1.06569 D3 1.07016 -0.00000 0.00000 0.00075 0.00075 1.07091 D4 -0.00075 0.00000 0.00000 -0.00097 -0.00097 -0.00172 D5 3.13526 -0.00000 0.00000 -0.00113 -0.00113 3.13413 D6 3.14133 -0.00001 0.00000 -0.00068 -0.00068 3.14066 D7 0.00007 -0.00000 0.00000 -0.00066 -0.00066 -0.00058 D8 0.00551 -0.00000 0.00000 -0.00051 -0.00051 0.00499 D9 -3.13575 -0.00000 0.00000 -0.00049 -0.00049 -3.13625 D10 -3.13774 0.00000 0.00000 0.00063 0.00063 -3.13711 D11 -0.00282 0.00000 0.00000 0.00011 0.00011 -0.00270 D12 -0.00144 0.00000 0.00000 0.00048 0.00048 -0.00096 D13 3.13348 -0.00000 0.00000 -0.00003 -0.00003 3.13345 D14 -0.00239 0.00000 0.00000 0.00010 0.00010 -0.00229 D15 -3.13524 0.00000 0.00000 0.00026 0.00026 -3.13498 D16 3.13888 -0.00000 0.00000 0.00008 0.00008 3.13896 D17 0.00603 0.00000 0.00000 0.00024 0.00024 0.00627 D18 3.13735 0.00000 0.00000 0.00123 0.00123 3.13858 D19 -0.00472 0.00000 0.00000 0.00035 0.00035 -0.00438 D20 -0.01308 -0.00000 0.00000 0.00107 0.00107 -0.01201 D21 3.12803 0.00000 0.00000 0.00018 0.00018 3.12821 D22 -1.17819 0.00000 0.00000 0.00894 0.00894 -1.16925 D23 2.99808 0.00000 0.00000 0.00975 0.00975 3.00783 D24 0.94606 -0.00000 0.00000 0.01040 0.01040 0.95646 D25 1.96389 -0.00000 0.00000 0.00986 0.00986 1.97375 D26 -0.14302 0.00000 0.00000 0.01066 0.01066 -0.13236 D27 -2.19504 -0.00000 0.00000 0.01131 0.01131 -2.18372 D28 0.00890 -0.00000 0.00000 -0.00038 -0.00038 0.00852 D29 -3.13190 0.00000 0.00000 0.00037 0.00037 -3.13153 D30 -3.13317 -0.00000 0.00000 -0.00126 -0.00126 -3.13443 D31 0.00922 0.00000 0.00000 -0.00051 -0.00051 0.00870 D32 -3.08433 -0.00001 0.00000 -0.00539 -0.00539 -3.08973 D33 0.91953 -0.00000 0.00000 -0.00566 -0.00566 0.91387 D34 -1.02520 -0.00001 0.00000 -0.00341 -0.00341 -1.02861 D35 -0.99970 -0.00001 0.00000 -0.00572 -0.00572 -1.00542 D36 3.00417 -0.00000 0.00000 -0.00599 -0.00599 2.99818 D37 1.05944 -0.00000 0.00000 -0.00374 -0.00374 1.05569 D38 1.05582 -0.00003 0.00000 -0.00674 -0.00674 1.04908 D39 -1.22349 -0.00002 0.00000 -0.00701 -0.00701 -1.23051 D40 3.11496 -0.00002 0.00000 -0.00476 -0.00476 3.11020 D41 0.93181 0.00001 0.00000 0.00214 0.00214 0.93395 D42 3.09513 0.00001 0.00000 0.00358 0.00358 3.09871 D43 0.51912 -0.00004 0.00000 -0.02042 -0.02042 0.49869 D44 -2.70569 -0.00003 0.00000 -0.01853 -0.01853 -2.72421 D45 2.79554 -0.00004 0.00000 -0.01929 -0.01929 2.77625 D46 -0.42926 -0.00003 0.00000 -0.01740 -0.01740 -0.44666 D47 -1.54754 -0.00001 0.00000 -0.02101 -0.02100 -1.56854 D48 1.51084 -0.00000 0.00000 -0.01911 -0.01911 1.49173 D49 0.62853 -0.00002 0.00000 -0.09648 -0.09648 0.53205 D50 2.83582 -0.00001 0.00000 -0.09483 -0.09483 2.74099 D51 -1.41098 -0.00001 0.00000 -0.09540 -0.09541 -1.50638 D52 3.05607 0.00001 0.00000 0.00126 0.00126 3.05733 D53 -0.08914 0.00000 0.00000 -0.00067 -0.00067 -0.08980 D54 -0.00481 -0.00000 0.00000 -0.00055 -0.00055 -0.00536 D55 3.13317 -0.00001 0.00000 -0.00247 -0.00247 3.13069 D56 -3.05995 -0.00000 0.00000 -0.00107 -0.00107 -3.06101 D57 0.08494 -0.00001 0.00000 -0.00218 -0.00218 0.08277 D58 0.00393 0.00001 0.00000 0.00073 0.00073 0.00465 D59 -3.13437 0.00000 0.00000 -0.00038 -0.00038 -3.13475 D60 0.00259 -0.00000 0.00000 0.00016 0.00016 0.00275 D61 3.13891 -0.00000 0.00000 -0.00121 -0.00121 3.13771 D62 -3.13543 0.00000 0.00000 0.00207 0.00207 -3.13337 D63 0.00089 0.00000 0.00000 0.00070 0.00070 0.00159 D64 0.00074 0.00000 0.00000 0.00008 0.00008 0.00082 D65 3.13620 0.00000 0.00000 -0.00025 -0.00025 3.13595 D66 -3.13565 0.00000 0.00000 0.00143 0.00143 -3.13422 D67 -0.00019 0.00000 0.00000 0.00110 0.00110 0.00091 D68 -0.00161 0.00000 0.00000 0.00010 0.00010 -0.00151 D69 3.13375 0.00000 0.00000 0.00067 0.00067 3.13442 D70 -3.13707 0.00000 0.00000 0.00043 0.00043 -3.13664 D71 -0.00171 0.00000 0.00000 0.00100 0.00101 -0.00070 D72 -3.14155 0.00001 0.00000 0.00281 0.00281 -3.13874 D73 0.00124 0.00000 0.00000 0.00268 0.00268 0.00392 D74 -0.00606 0.00001 0.00000 0.00248 0.00248 -0.00359 D75 3.13672 0.00000 0.00000 0.00235 0.00235 3.13907 D76 -0.00083 -0.00001 0.00000 -0.00051 -0.00051 -0.00134 D77 3.13746 0.00000 0.00000 0.00060 0.00060 3.13806 D78 -3.13611 -0.00001 0.00000 -0.00110 -0.00110 -3.13721 D79 0.00218 0.00000 0.00000 0.00001 0.00001 0.00219 D80 -2.11532 0.00000 0.00000 -0.00208 -0.00208 -2.11740 D81 -0.00594 0.00000 0.00000 -0.00003 -0.00003 -0.00596 D82 -3.14073 0.00000 0.00000 0.00050 0.00050 -3.14024 D83 3.13487 -0.00001 0.00000 -0.00077 -0.00077 3.13410 D84 0.00007 -0.00000 0.00000 -0.00025 -0.00025 -0.00017 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.090385 0.001800 NO RMS Displacement 0.016527 0.001200 NO Predicted change in Energy=-4.249796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977234 -0.994495 -0.702413 2 8 0 -6.259612 -0.363151 0.361353 3 6 0 -4.928719 -0.100305 0.175023 4 6 0 -4.214105 -0.410262 -0.992371 5 6 0 -2.852778 -0.093738 -1.073185 6 6 0 -2.177984 0.530509 -0.016181 7 6 0 -0.698906 0.867281 -0.110481 8 6 0 0.177987 -0.370671 -0.157446 9 6 0 1.627017 -0.195747 -0.182191 10 6 0 2.291748 0.920706 0.399908 11 6 0 3.672732 1.007533 0.444907 12 6 0 4.454328 -0.029017 -0.099616 13 6 0 3.835955 -1.149430 -0.688696 14 6 0 2.455265 -1.220269 -0.724344 15 1 0 1.982040 -2.088377 -1.184589 16 1 0 4.447599 -1.941927 -1.112654 17 7 0 5.881596 0.059895 -0.061453 18 8 0 6.558688 -0.864482 -0.550440 19 8 0 6.412317 1.058737 0.460731 20 1 0 4.161838 1.870084 0.890537 21 1 0 1.708043 1.737444 0.820050 22 1 0 -0.154300 -1.059733 -0.946071 23 1 0 -0.440844 1.468670 0.775433 24 6 0 -2.913750 0.839036 1.139069 25 6 0 -4.269412 0.528257 1.242773 26 1 0 -4.832761 0.772792 2.143158 27 1 0 -2.418984 1.334029 1.976187 28 1 0 -2.314346 -0.335802 -1.989603 29 1 0 -4.698701 -0.892532 -1.837754 30 1 0 -8.004655 -1.103796 -0.343456 31 1 0 -6.968494 -0.372949 -1.609621 32 1 0 -6.559256 -1.986072 -0.929023 33 8 0 -0.431237 1.674966 -1.294548 34 1 0 -1.022948 2.439811 -1.272861 35 1 0 -0.071617 -1.030057 0.933154 36 8 0 -0.327560 -1.735405 2.068515 37 1 0 -1.250430 -1.530394 2.270033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430096 0.000000 3 C 2.401225 1.369336 0.000000 4 C 2.839064 2.453342 1.403408 0.000000 5 C 4.237921 3.706346 2.422313 1.399975 0.000000 6 C 5.082259 4.195336 2.828609 2.446178 1.400817 7 C 6.575256 5.714721 4.348454 3.842716 2.547454 8 C 7.203008 6.458474 5.124654 4.470921 3.178176 9 C 8.656891 7.907110 6.566155 5.900942 4.568680 10 C 9.528753 8.647285 7.295765 6.784986 5.446581 11 C 10.897075 10.026825 8.676699 8.141137 6.789675 12 C 11.488086 10.729056 9.387336 8.722619 7.371962 13 C 10.814308 10.180438 8.869396 8.089626 6.782438 14 C 9.435226 8.823971 7.522393 6.723722 5.437470 15 H 9.038677 8.561026 7.318440 6.422245 5.231296 16 H 11.471387 10.922893 9.641837 8.796907 7.530794 17 N 12.917897 12.155931 10.814087 10.149425 8.794116 18 O 13.537400 12.860463 11.535631 10.791417 9.457431 19 O 13.595909 12.751840 11.403688 10.825447 9.461663 20 H 11.611298 10.671176 9.329128 8.882666 7.544378 21 H 9.231220 8.252662 6.916646 6.555101 5.266750 22 H 6.827596 6.282469 4.997243 4.111688 2.868987 23 H 7.139720 6.114335 4.791993 4.570887 3.417006 24 C 4.823359 3.639352 2.423189 2.791899 2.401636 25 C 3.665355 2.352107 1.403520 2.424819 2.785210 26 H 3.977353 2.549725 2.155241 3.407916 3.875058 27 H 5.777072 4.498725 3.405918 3.882956 3.394903 28 H 4.881932 4.592697 3.402354 2.146882 1.090104 29 H 2.547766 2.748228 2.175271 1.087240 2.151760 30 H 1.093796 2.022495 3.276766 3.907729 5.300430 31 H 1.099737 2.094600 2.723962 2.822951 4.159909 32 H 1.099675 2.094930 2.726478 2.826114 4.164095 33 O 7.094133 6.392643 5.053570 4.330078 3.006855 34 H 6.897347 6.160349 4.878894 4.287782 3.131616 35 H 7.096752 6.250040 5.003063 4.609989 3.554848 36 O 7.241903 6.323506 5.237321 5.121548 4.352249 37 H 6.474481 5.486111 4.468113 4.547674 3.976004 6 7 8 9 10 6 C 0.000000 7 C 1.519861 0.000000 8 C 2.526396 1.517785 0.000000 9 C 3.877246 2.558337 1.459760 0.000000 10 C 4.505984 3.034364 2.538954 1.423789 0.000000 11 C 5.888212 4.409008 3.804671 2.454809 1.384443 12 C 6.656395 5.230611 4.290358 2.833426 2.414177 13 C 6.280281 4.996641 3.777489 2.458753 2.802695 14 C 5.003370 3.831904 2.495834 1.424630 2.423728 15 H 5.052677 4.132444 2.694466 2.170920 3.414840 16 H 7.156363 5.948320 4.648748 3.445372 3.889756 17 N 8.073435 6.630029 5.720643 4.263962 3.720330 18 O 8.863457 7.474306 6.411836 4.990410 4.721953 19 O 8.619729 7.136696 6.425902 4.988604 4.123328 20 H 6.542931 5.063051 4.689385 3.441471 2.153897 21 H 4.154176 2.723321 2.782215 2.179055 1.088252 22 H 2.736579 2.169837 1.098704 2.122045 3.423003 23 H 2.127076 1.101412 2.153228 2.821946 2.812178 24 C 1.403974 2.543169 3.564152 4.840979 5.258350 25 C 2.441115 3.833372 4.748478 6.109221 6.626708 26 H 3.430640 4.709201 5.630975 6.933546 7.336173 27 H 2.161772 2.744213 3.768640 4.834143 4.984625 28 H 2.159510 2.754660 3.093499 4.338282 5.338977 29 H 3.420115 4.698806 5.184386 6.575797 7.560512 30 H 6.060376 7.570561 8.217524 9.675726 10.519844 31 H 5.128770 6.564551 7.292531 8.715031 9.563673 32 H 5.134394 6.569272 6.971032 8.412971 9.410403 33 O 2.448495 1.458087 2.418426 2.995549 3.294653 34 H 2.561013 1.982167 3.253491 3.893334 4.011614 35 H 2.788079 2.254452 1.298653 2.196685 3.110518 36 O 3.592268 3.414659 2.659507 3.355085 4.086557 37 H 3.214724 3.423429 3.045979 4.009287 4.695986 11 12 13 14 15 11 C 0.000000 12 C 1.407776 0.000000 13 C 2.442168 1.408803 0.000000 14 C 2.795081 2.409486 1.382966 0.000000 15 H 3.885660 3.395635 2.136477 1.090586 0.000000 16 H 3.424285 2.164605 1.087152 2.154291 2.470951 17 N 2.456317 1.430543 2.457752 3.717255 4.591627 18 O 3.581047 2.308587 2.741092 4.122488 4.779725 19 O 2.740108 2.308878 3.582572 4.717683 5.677918 20 H 1.087109 2.161605 3.423104 3.882076 4.972634 21 H 2.129203 3.392381 3.890805 3.419293 4.327882 22 H 4.566682 4.797740 3.999552 2.623883 2.383054 23 H 4.152518 5.193408 5.223900 4.226958 4.729127 24 C 6.625104 7.521731 7.270024 6.044781 6.159375 25 C 7.996496 8.843992 8.499540 7.221369 7.198578 26 H 8.676554 9.587647 9.319924 8.081472 8.105659 27 H 6.289708 7.308165 7.238331 6.129895 6.408774 28 H 6.601249 7.034281 6.338813 5.013217 4.709405 29 H 8.882662 9.356534 8.615491 7.247505 6.818283 30 H 11.892880 12.507632 11.845730 10.467500 10.070302 31 H 10.925316 11.527327 10.871391 9.503100 9.123344 32 H 10.749090 11.216818 10.431593 9.049305 8.545731 33 O 4.507076 5.310382 5.152979 4.127882 4.471996 34 H 5.201112 6.121452 6.069007 5.078881 5.435277 35 H 4.290724 4.748987 4.232466 3.027971 3.134069 36 O 5.114895 5.520779 5.027965 3.976121 4.005188 37 H 5.831782 6.357172 5.896654 4.774374 4.763888 16 17 18 19 20 16 H 0.000000 17 N 2.677436 0.000000 18 O 2.435913 1.245807 0.000000 19 O 3.916585 1.245803 2.177765 0.000000 20 H 4.315769 2.672196 3.911413 2.430570 0.000000 21 H 4.977779 4.583640 5.672479 4.766544 2.458388 22 H 4.688655 6.202270 6.727470 7.041836 5.530462 23 H 6.252513 6.531330 7.496332 6.872619 4.621587 24 C 8.184954 8.911028 9.771566 9.353285 7.154634 25 C 9.361416 10.245161 11.063593 10.723447 8.544621 26 H 10.202700 10.962024 11.819529 11.373834 9.147455 27 H 8.211138 8.641471 9.582061 8.964612 6.691279 28 H 7.005181 8.428985 9.004522 9.170797 7.423079 29 H 9.234815 10.770564 11.330789 11.512828 9.673923 30 H 12.504109 13.937778 14.566780 14.600422 12.585319 31 H 11.534116 12.950250 13.577486 13.615513 11.626104 32 H 11.008474 12.637778 13.171247 13.396416 11.537877 33 O 6.076021 6.631804 7.474058 7.091894 5.090089 34 H 7.010862 7.402988 8.301895 7.758600 5.646848 35 H 5.043822 6.133350 6.796279 6.828443 5.131742 36 O 5.741482 6.805400 7.418749 7.471153 5.877234 37 H 6.639236 7.670113 8.329516 8.288236 6.539030 21 22 23 24 25 21 H 0.000000 22 H 3.796275 0.000000 23 H 2.166090 3.072215 0.000000 24 C 4.719098 3.945593 2.577583 0.000000 25 C 6.113166 4.924114 3.969977 1.394688 0.000000 26 H 6.742647 5.898262 4.652296 2.166838 1.089886 27 H 4.304852 4.404371 2.317968 1.091136 2.147381 28 H 5.326548 2.505760 3.796255 3.395308 3.875196 29 H 7.418023 4.634074 5.525701 3.878898 3.419442 30 H 10.186407 7.873574 8.067263 5.647104 4.373987 31 H 9.254154 6.880786 7.189594 5.046301 4.029066 32 H 9.234287 6.471619 7.230171 5.054498 4.035089 33 O 3.008645 2.770687 2.080258 3.575492 4.741786 34 H 3.511682 3.620519 2.340399 3.457603 4.530120 35 H 3.292271 1.881277 2.530779 3.407878 4.488395 36 O 4.214620 3.094233 3.457021 3.765634 4.619980 37 H 4.640450 3.430211 3.447266 3.108040 3.795729 26 27 28 29 30 26 H 0.000000 27 H 2.483785 0.000000 28 H 4.964989 4.304274 0.000000 29 H 4.317284 4.969993 2.453193 0.000000 30 H 4.445868 6.521001 5.973210 3.634129 0.000000 31 H 4.467374 6.039026 4.669782 2.339652 1.791910 32 H 4.475535 6.050220 4.676268 2.341642 1.791781 33 O 5.657310 3.842537 2.841195 5.009827 8.122977 34 H 5.381711 3.705130 3.144115 4.993473 7.884490 35 H 5.232865 3.490982 3.748910 5.395067 8.035438 36 O 5.156885 3.715374 4.730172 5.922521 8.071823 37 H 4.260735 3.107536 4.550106 5.401051 7.254782 31 32 33 34 35 31 H 0.000000 32 H 1.798014 0.000000 33 O 6.857767 7.147687 0.000000 34 H 6.585936 7.096293 0.967255 0.000000 35 H 7.380001 6.816973 3.522660 4.220370 0.000000 36 O 7.712780 6.919690 4.790780 5.392661 1.360907 37 H 7.006258 6.214920 4.863296 5.326009 1.851265 36 37 36 O 0.000000 37 H 0.966607 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988018 -0.960926 -0.531443 2 8 0 -6.262178 -0.130627 0.379015 3 6 0 -4.925165 0.059981 0.152857 4 6 0 -4.211820 -0.506820 -0.914584 5 6 0 -2.843737 -0.241788 -1.048888 6 6 0 -2.160834 0.580974 -0.143906 7 6 0 -0.674537 0.860576 -0.294645 8 6 0 0.176175 -0.375707 -0.067563 9 6 0 1.628682 -0.238677 -0.115993 10 6 0 2.314160 0.963250 0.219664 11 6 0 3.696447 1.030521 0.257597 12 6 0 4.458471 -0.113771 -0.045302 13 6 0 3.819289 -1.321972 -0.386509 14 6 0 2.437591 -1.371633 -0.418727 15 1 0 1.948260 -2.308694 -0.686775 16 1 0 4.416002 -2.198757 -0.625427 17 7 0 5.887106 -0.046837 -0.014072 18 8 0 6.546766 -1.067632 -0.287685 19 8 0 6.436397 1.030033 0.287017 20 1 0 4.201607 1.958713 0.512703 21 1 0 1.745910 1.862342 0.449920 22 1 0 -0.166927 -1.211021 -0.693408 23 1 0 -0.407951 1.632566 0.444320 24 6 0 -2.895300 1.144194 0.911787 25 6 0 -4.257703 0.889565 1.067272 26 1 0 -4.819955 1.332309 1.889283 27 1 0 -2.394089 1.797171 1.628018 28 1 0 -2.306270 -0.685063 -1.887317 29 1 0 -4.702556 -1.149342 -1.641519 30 1 0 -8.019189 -0.970577 -0.166772 31 1 0 -6.961888 -0.548415 -1.550547 32 1 0 -6.590060 -1.986054 -0.536745 33 8 0 -0.384304 1.390477 -1.621668 34 1 0 -0.959794 2.153704 -1.769580 35 1 0 -0.092421 -0.781156 1.136583 36 8 0 -0.368536 -1.221779 2.394231 37 1 0 -1.287794 -0.960252 2.538792 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0581262 0.0961237 0.0954865 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4762816349 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999826 -0.018631 0.000129 -0.000006 Ang= -2.14 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25386843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1368 939. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2025. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 2289 2025. Error on total polarization charges = 0.02729 SCF Done: E(RB3LYP) = -1012.24867994 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0062 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 0.000002579 0.000006380 -0.000002603 2 8 0.000010837 -0.000009441 0.000006288 3 6 -0.000018694 0.000002997 0.000022591 4 6 -0.000002504 -0.000001034 -0.000002912 5 6 -0.000010350 0.000025998 0.000007079 6 6 0.000020261 -0.000042504 -0.000026111 7 6 0.000044315 -0.000006272 0.000021108 8 6 0.000035277 0.000025318 -0.000100919 9 6 0.000036337 0.000028776 -0.000017440 10 6 -0.000002465 -0.000014537 0.000075276 11 6 -0.000003396 0.000007159 0.000007860 12 6 -0.000007907 -0.000011655 -0.000005372 13 6 0.000007168 0.000011270 -0.000004803 14 6 -0.000011063 -0.000008740 0.000001513 15 1 0.000007664 0.000003423 -0.000008270 16 1 0.000000716 0.000004444 -0.000005721 17 7 -0.000004145 -0.000003637 -0.000010147 18 8 -0.000006815 -0.000005227 0.000005340 19 8 0.000021507 0.000011815 0.000005722 20 1 -0.000008837 0.000000304 0.000008622 21 1 0.000022588 -0.000014377 0.000016691 22 1 -0.000025700 -0.000017054 0.000035099 23 1 -0.000012212 0.000030687 0.000059770 24 6 -0.000010270 0.000012874 0.000022069 25 6 -0.000002034 0.000001560 -0.000015958 26 1 0.000006011 -0.000004167 -0.000002210 27 1 0.000000241 -0.000007216 -0.000004747 28 1 -0.000008383 0.000005966 0.000017777 29 1 -0.000001694 -0.000000521 -0.000012004 30 1 0.000000118 -0.000002384 0.000000832 31 1 -0.000000126 -0.000004878 0.000002322 32 1 0.000008340 0.000001782 0.000008280 33 8 -0.000065955 0.000062521 -0.000175432 34 1 0.000029135 -0.000029396 -0.000006108 35 1 -0.000041751 -0.000004478 -0.000001711 36 8 0.000029064 0.000019025 0.000100520 37 1 -0.000037858 -0.000074781 -0.000022290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175432 RMS 0.000030145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106139 RMS 0.000029409 Search for a saddle point. Step number 58 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06054 0.00057 0.00075 0.00283 0.00336 Eigenvalues --- 0.00434 0.00513 0.00660 0.01356 0.01443 Eigenvalues --- 0.01593 0.01704 0.01751 0.01799 0.01839 Eigenvalues --- 0.01996 0.02037 0.02089 0.02150 0.02289 Eigenvalues --- 0.02306 0.02397 0.02469 0.02496 0.02729 Eigenvalues --- 0.02790 0.02808 0.02855 0.03222 0.04270 Eigenvalues --- 0.04538 0.05038 0.05363 0.06498 0.06589 Eigenvalues --- 0.07609 0.07915 0.08309 0.08406 0.09692 Eigenvalues --- 0.10786 0.10797 0.11080 0.11345 0.11403 Eigenvalues --- 0.11732 0.11760 0.12338 0.12454 0.12555 Eigenvalues --- 0.12851 0.15074 0.15897 0.16860 0.17319 Eigenvalues --- 0.17793 0.18080 0.18110 0.18413 0.18843 Eigenvalues --- 0.19421 0.19793 0.21011 0.21746 0.21891 Eigenvalues --- 0.22140 0.24117 0.25574 0.27968 0.29333 Eigenvalues --- 0.32089 0.32676 0.32994 0.33155 0.33920 Eigenvalues --- 0.34038 0.34272 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36512 Eigenvalues --- 0.36713 0.36787 0.37426 0.39418 0.40388 Eigenvalues --- 0.41129 0.41962 0.44199 0.44873 0.45247 Eigenvalues --- 0.45917 0.46422 0.49083 0.49872 0.50502 Eigenvalues --- 0.51798 0.52329 0.52352 0.52578 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 0.82510 -0.52274 0.06194 0.05143 0.05137 D33 D39 D35 R16 R17 1 0.05089 0.05077 -0.05063 -0.04687 0.04621 RFO step: Lambda0=7.082862855D-09 Lambda=-1.86521084D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01232054 RMS(Int)= 0.00036365 Iteration 2 RMS(Cart)= 0.00038315 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70249 -0.00001 0.00000 -0.00005 -0.00005 2.70244 R2 2.06698 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07820 -0.00000 0.00000 -0.00001 -0.00001 2.07819 R4 2.07808 -0.00000 0.00000 0.00000 0.00000 2.07809 R5 2.58767 -0.00002 0.00000 0.00004 0.00004 2.58771 R6 2.65206 0.00002 0.00000 -0.00009 -0.00009 2.65197 R7 2.65227 -0.00003 0.00000 0.00005 0.00005 2.65232 R8 2.64557 0.00002 0.00000 0.00016 0.00016 2.64573 R9 2.05459 0.00001 0.00000 0.00003 0.00003 2.05462 R10 2.64716 -0.00002 0.00000 -0.00015 -0.00015 2.64701 R11 2.06000 -0.00002 0.00000 -0.00007 -0.00007 2.05993 R12 2.87212 0.00001 0.00000 0.00020 0.00020 2.87232 R13 2.65313 0.00002 0.00000 0.00007 0.00007 2.65320 R14 2.86820 0.00005 0.00000 0.00022 0.00022 2.86841 R15 2.08137 -0.00000 0.00000 0.00002 0.00002 2.08139 R16 2.75539 0.00009 0.00000 0.00027 0.00027 2.75566 R17 2.75855 0.00005 0.00000 0.00002 0.00002 2.75857 R18 2.07625 -0.00001 0.00000 0.00002 0.00002 2.07627 R19 2.45410 0.00010 0.00000 0.00122 0.00122 2.45532 R20 2.69057 0.00003 0.00000 0.00015 0.00015 2.69072 R21 2.69216 0.00000 0.00000 -0.00006 -0.00006 2.69210 R22 2.61622 0.00000 0.00000 -0.00008 -0.00008 2.61614 R23 2.05650 -0.00002 0.00000 0.00006 0.00006 2.05656 R24 2.66031 0.00001 0.00000 0.00010 0.00010 2.66041 R25 2.05434 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66225 -0.00001 0.00000 -0.00009 -0.00009 2.66217 R27 2.70334 0.00001 0.00000 -0.00001 -0.00001 2.70333 R28 2.61343 -0.00000 0.00000 0.00006 0.00006 2.61349 R29 2.05442 -0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06091 -0.00000 0.00000 -0.00002 -0.00002 2.06089 R31 2.35423 -0.00000 0.00000 0.00001 0.00001 2.35424 R32 2.35423 0.00002 0.00000 0.00004 0.00004 2.35427 R33 3.93112 0.00008 0.00000 0.00093 0.00093 3.93205 R34 2.63558 -0.00002 0.00000 -0.00011 -0.00011 2.63547 R35 2.06195 -0.00001 0.00000 -0.00006 -0.00006 2.06189 R36 2.05959 -0.00001 0.00000 -0.00000 -0.00000 2.05958 R37 1.82785 -0.00004 0.00000 -0.00005 -0.00005 1.82780 R38 2.57174 0.00010 0.00000 -0.00081 -0.00081 2.57093 R39 1.82662 0.00002 0.00000 0.00001 0.00001 1.82663 A1 1.84560 0.00000 0.00000 0.00005 0.00005 1.84565 A2 1.93920 0.00001 0.00000 0.00006 0.00006 1.93926 A3 1.93974 -0.00002 0.00000 -0.00012 -0.00012 1.93961 A4 1.91205 0.00000 0.00000 -0.00001 -0.00001 1.91203 A5 1.91192 0.00000 0.00000 0.00002 0.00002 1.91195 A6 1.91411 0.00000 0.00000 0.00000 0.00000 1.91411 A7 2.06149 -0.00002 0.00000 -0.00010 -0.00010 2.06138 A8 2.17208 0.00001 0.00000 0.00011 0.00011 2.17219 A9 2.02529 -0.00001 0.00000 -0.00006 -0.00006 2.02524 A10 2.08580 -0.00000 0.00000 -0.00005 -0.00005 2.08575 A11 2.08659 -0.00000 0.00000 -0.00004 -0.00004 2.08655 A12 2.11507 0.00000 0.00000 0.00012 0.00012 2.11519 A13 2.08152 -0.00000 0.00000 -0.00008 -0.00008 2.08144 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0.00000 0.01174 0.01174 -2.71247 D45 2.77625 0.00009 0.00000 0.01223 0.01223 2.78848 D46 -0.44666 0.00006 0.00000 0.01096 0.01096 -0.43570 D47 -1.56854 0.00005 0.00000 0.01301 0.01301 -1.55553 D48 1.49173 0.00002 0.00000 0.01174 0.01174 1.50347 D49 0.53205 0.00003 0.00000 0.07492 0.07492 0.60697 D50 2.74099 0.00006 0.00000 0.07415 0.07415 2.81514 D51 -1.50638 0.00006 0.00000 0.07454 0.07454 -1.43184 D52 3.05733 -0.00002 0.00000 -0.00074 -0.00074 3.05659 D53 -0.08980 -0.00000 0.00000 0.00046 0.00046 -0.08934 D54 -0.00536 0.00001 0.00000 0.00047 0.00047 -0.00488 D55 3.13069 0.00002 0.00000 0.00168 0.00168 3.13237 D56 -3.06101 0.00001 0.00000 0.00060 0.00060 -3.06041 D57 0.08277 0.00002 0.00000 0.00137 0.00137 0.08414 D58 0.00465 -0.00002 0.00000 -0.00061 -0.00061 0.00405 D59 -3.13475 -0.00000 0.00000 0.00017 0.00017 -3.13459 D60 0.00275 0.00000 0.00000 -0.00014 -0.00014 0.00262 D61 3.13771 0.00001 0.00000 0.00071 0.00071 3.13842 D62 -3.13337 -0.00001 0.00000 -0.00133 -0.00133 -3.13469 D63 0.00159 -0.00001 0.00000 -0.00048 -0.00048 0.00110 D64 0.00082 -0.00001 0.00000 -0.00010 -0.00010 0.00072 D65 3.13595 -0.00000 0.00000 0.00013 0.00013 3.13608 D66 -3.13422 -0.00001 0.00000 -0.00093 -0.00093 -3.13515 D67 0.00091 -0.00001 0.00000 -0.00070 -0.00070 0.00021 D68 -0.00151 -0.00000 0.00000 -0.00003 -0.00003 -0.00154 D69 3.13442 0.00000 0.00000 -0.00035 -0.00035 3.13407 D70 -3.13664 -0.00001 0.00000 -0.00026 -0.00026 -3.13690 D71 -0.00070 -0.00000 0.00000 -0.00058 -0.00058 -0.00129 D72 -3.13874 -0.00001 0.00000 -0.00147 -0.00147 -3.14021 D73 0.00392 -0.00000 0.00000 -0.00140 -0.00140 0.00252 D74 -0.00359 -0.00001 0.00000 -0.00124 -0.00124 -0.00483 D75 3.13907 0.00000 0.00000 -0.00117 -0.00117 3.13790 D76 -0.00134 0.00001 0.00000 0.00040 0.00040 -0.00095 D77 3.13806 0.00000 0.00000 -0.00038 -0.00038 3.13768 D78 -3.13721 0.00001 0.00000 0.00072 0.00072 -3.13648 D79 0.00219 -0.00000 0.00000 -0.00005 -0.00005 0.00214 D80 -2.11740 -0.00003 0.00000 -0.00060 -0.00060 -2.11801 D81 -0.00596 -0.00000 0.00000 0.00004 0.00004 -0.00592 D82 -3.14024 -0.00001 0.00000 -0.00028 -0.00028 -3.14052 D83 3.13410 0.00001 0.00000 0.00051 0.00051 3.13461 D84 -0.00017 0.00000 0.00000 0.00019 0.00019 0.00002 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.068776 0.001800 NO RMS Displacement 0.012296 0.001200 NO Predicted change in Energy=-9.499347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977466 -0.997167 -0.691222 2 8 0 -6.256515 -0.364980 0.369752 3 6 0 -4.926802 -0.100019 0.177914 4 6 0 -4.216831 -0.407240 -0.992973 5 6 0 -2.856114 -0.089086 -1.078965 6 6 0 -2.177528 0.534076 -0.023854 7 6 0 -0.698648 0.870798 -0.123033 8 6 0 0.178108 -0.367744 -0.159514 9 6 0 1.627307 -0.193804 -0.181871 10 6 0 2.291903 0.918780 0.407927 11 6 0 3.672823 1.004418 0.455815 12 6 0 4.454649 -0.029588 -0.093332 13 6 0 3.836493 -1.146170 -0.689759 14 6 0 2.455787 -1.215944 -0.728067 15 1 0 1.982843 -2.080965 -1.194350 16 1 0 4.448323 -1.936489 -1.117498 17 7 0 5.881920 0.057847 -0.052160 18 8 0 6.558994 -0.865066 -0.543938 19 8 0 6.412690 1.053864 0.475391 20 1 0 4.161670 1.863725 0.907946 21 1 0 1.708167 1.733019 0.832928 22 1 0 -0.153255 -1.061238 -0.944653 23 1 0 -0.439980 1.480917 0.756725 24 6 0 -2.908870 0.840308 1.134855 25 6 0 -4.263696 0.527923 1.243711 26 1 0 -4.823508 0.770445 2.146840 27 1 0 -2.411098 1.334332 1.970723 28 1 0 -2.321147 -0.329063 -1.997915 29 1 0 -4.704392 -0.888580 -1.837201 30 1 0 -8.003019 -1.109124 -0.327762 31 1 0 -6.974244 -0.374998 -1.598032 32 1 0 -6.558148 -1.987598 -0.920364 33 8 0 -0.432571 1.666500 -1.315719 34 1 0 -1.024079 2.431632 -1.300800 35 1 0 -0.072913 -1.019987 0.935814 36 8 0 -0.325734 -1.715805 2.077225 37 1 0 -1.266600 -1.566789 2.241244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430068 0.000000 3 C 2.401144 1.369359 0.000000 4 C 2.839045 2.453389 1.403360 0.000000 5 C 4.237983 3.706430 2.422316 1.400059 0.000000 6 C 5.082272 4.195397 2.828656 2.446226 1.400739 7 C 6.575385 5.714881 4.348602 3.842887 2.547517 8 C 7.202855 6.456354 5.123050 4.473443 3.182694 9 C 8.657191 7.904950 6.564646 5.904014 4.573489 10 C 9.528913 8.644359 7.293871 6.788554 5.452405 11 C 10.897280 10.023693 8.674708 8.144839 6.795463 12 C 11.488557 10.726415 9.385636 8.726198 7.377145 13 C 10.814986 10.178488 8.868067 8.092835 6.786744 14 C 9.435862 8.822333 7.521217 6.726664 5.441437 15 H 9.039630 8.560259 7.317817 6.424785 5.234157 16 H 11.472258 10.921315 9.640730 8.799943 7.534533 17 N 12.918408 12.153123 10.812323 10.153137 8.799383 18 O 13.537907 12.857768 11.533858 10.794890 9.462170 19 O 13.596471 12.748845 11.401931 10.829480 9.467476 20 H 11.611305 10.667491 9.326820 8.886509 7.550535 21 H 9.231315 8.249382 6.914614 6.558980 5.273336 22 H 6.829216 6.281896 4.997084 4.116151 2.875511 23 H 7.139761 6.114668 4.792281 4.570687 3.416486 24 C 4.823313 3.639344 2.423221 2.791915 2.401574 25 C 3.665298 2.352107 1.403547 2.424764 2.785106 26 H 3.977259 2.549656 2.155238 3.407848 3.874952 27 H 5.776985 4.498667 3.405921 3.882942 3.394814 28 H 4.882123 4.592849 3.402371 2.147007 1.090067 29 H 2.547926 2.748433 2.175312 1.087256 2.151800 30 H 1.093798 2.022511 3.276753 3.907732 5.300510 31 H 1.099732 2.094614 2.724264 2.823201 4.160549 32 H 1.099677 2.094820 2.725887 2.825698 4.163479 33 O 7.093714 6.394220 5.054665 4.327261 3.001949 34 H 6.897178 6.163617 4.881301 4.283412 3.124033 35 H 7.093703 6.243909 4.998099 4.611695 3.559792 36 O 7.240599 6.317781 5.233352 5.126313 4.360112 37 H 6.444984 5.463157 4.450373 4.528639 3.966604 6 7 8 9 10 6 C 0.000000 7 C 1.519969 0.000000 8 C 2.526006 1.517899 0.000000 9 C 3.877054 2.558692 1.459771 0.000000 10 C 4.506689 3.037699 2.538752 1.423866 0.000000 11 C 5.888796 4.411653 3.804536 2.454897 1.384402 12 C 6.656450 5.231448 4.290401 2.833491 2.414153 13 C 6.279738 4.995682 3.777683 2.458750 2.802622 14 C 5.002609 3.830277 2.496101 1.424598 2.423713 15 H 5.051454 4.129288 2.695010 2.170921 3.414862 16 H 7.155533 5.946523 4.649025 3.445357 3.889683 17 N 8.073555 6.630972 5.720675 4.264022 3.720364 18 O 8.863121 7.474206 6.411772 4.990314 4.721888 19 O 8.620399 7.138821 6.426048 4.988844 4.123553 20 H 6.543826 5.066707 4.689104 3.441529 2.153827 21 H 4.155740 2.729478 2.781948 2.179221 1.088283 22 H 2.736892 2.169164 1.098716 2.122422 3.424724 23 H 2.127178 1.101422 2.153852 2.821228 2.810844 24 C 1.404011 2.543284 3.558682 4.835293 5.251916 25 C 2.441077 3.833422 4.743510 6.103859 6.620210 26 H 3.430596 4.709232 5.624136 6.925726 7.326315 27 H 2.161782 2.744296 3.760181 4.824683 4.973251 28 H 2.159294 2.754514 3.102819 4.348171 5.350272 29 H 3.420120 4.698911 5.188902 6.581279 7.566723 30 H 6.060429 7.570722 8.216373 9.674826 10.518509 31 H 5.129613 6.565876 7.295582 8.719232 9.568657 32 H 5.133459 6.568097 6.969933 8.412178 9.409293 33 O 2.448709 1.458231 2.418240 2.998239 3.309501 34 H 2.561592 1.982231 3.253351 3.895479 4.025444 35 H 2.786661 2.255609 1.299299 2.196030 3.103198 36 O 3.592442 3.416243 2.659723 3.351772 4.071808 37 H 3.220883 3.442993 3.047708 4.016375 4.711904 11 12 13 14 15 11 C 0.000000 12 C 1.407829 0.000000 13 C 2.442162 1.408757 0.000000 14 C 2.795132 2.409518 1.382998 0.000000 15 H 3.885701 3.395617 2.136462 1.090577 0.000000 16 H 3.424274 2.164538 1.087153 2.154308 2.470905 17 N 2.456449 1.430539 2.457633 3.717227 4.591505 18 O 3.581126 2.308536 2.740857 4.122297 4.779394 19 O 2.740383 2.308948 3.582530 4.717777 5.677917 20 H 1.087107 2.161719 3.423137 3.882130 4.972677 21 H 2.129072 3.392331 3.890768 3.419361 4.328023 22 H 4.568054 4.798107 3.998783 2.622583 2.380149 23 H 4.151234 5.192458 5.223229 4.226480 4.729035 24 C 6.618664 7.515756 7.264656 6.039718 6.155314 25 C 7.989754 8.837876 8.494348 7.216678 7.195116 26 H 8.666138 9.578237 9.312106 8.074588 8.100648 27 H 6.278366 7.297882 7.229346 6.121596 6.402238 28 H 6.612612 7.044752 6.347871 5.021770 4.715846 29 H 8.889269 9.363065 8.621467 7.252966 6.823060 30 H 11.891440 12.506552 11.845102 10.467009 10.070396 31 H 10.930742 11.532694 10.876198 9.507340 9.127031 32 H 10.747967 11.216037 10.431191 9.048948 8.545895 33 O 4.520060 5.315625 5.150518 4.122673 4.460095 34 H 5.213782 6.126340 6.066234 5.073687 5.423693 35 H 4.284758 4.747510 4.235784 3.033352 3.144743 36 O 5.100691 5.514228 5.030389 3.982008 4.020706 37 H 5.847799 6.367568 5.899936 4.774522 4.756738 16 17 18 19 20 16 H 0.000000 17 N 2.677223 0.000000 18 O 2.435539 1.245810 0.000000 19 O 3.916407 1.245824 2.177780 0.000000 20 H 4.315810 2.672500 3.911704 2.431063 0.000000 21 H 4.977742 4.583644 5.672419 4.766721 2.458127 22 H 4.687266 6.202598 6.727061 7.042856 5.532278 23 H 6.251951 6.530378 7.495399 6.871726 4.620021 24 C 8.179975 8.905012 9.765608 9.347299 7.147826 25 C 9.356704 10.238837 11.057429 10.716910 8.537207 26 H 10.195599 10.952149 11.810018 11.363372 9.135838 27 H 8.202867 8.631084 9.572012 8.953989 6.679149 28 H 7.013179 8.439548 9.014336 9.182028 7.435002 29 H 9.240578 10.777388 11.337414 11.520013 9.680810 30 H 12.503765 13.936617 14.565663 14.599186 12.583500 31 H 11.538813 12.956003 13.583071 13.621701 11.631869 32 H 11.008355 12.636966 13.170467 13.395569 11.536460 33 O 6.069921 6.637555 7.475724 7.102183 5.107899 34 H 7.004374 7.408560 8.303255 7.769082 5.665074 35 H 5.049519 6.131709 6.796754 6.824654 5.123306 36 O 5.748616 6.798168 7.415777 7.459444 5.858075 37 H 6.639139 7.681176 8.336041 8.304069 6.558370 21 22 23 24 25 21 H 0.000000 22 H 3.799021 0.000000 23 H 2.164231 3.072369 0.000000 24 C 4.712232 3.941275 2.578523 0.000000 25 C 6.106075 4.920376 3.970663 1.394628 0.000000 26 H 6.731693 5.892678 4.653225 2.166756 1.089885 27 H 4.292071 4.397275 2.319608 1.091106 2.147316 28 H 5.338654 2.518967 3.795110 3.395158 3.875056 29 H 7.424506 4.641045 5.525232 3.878927 3.419461 30 H 10.184896 7.874112 8.067464 5.647113 4.374012 31 H 9.259458 6.886488 7.189291 5.047069 4.029620 32 H 9.233038 6.471583 7.230160 5.053534 4.034299 33 O 3.033788 2.766994 2.080751 3.580498 4.746005 34 H 3.536385 3.617362 2.340607 3.466579 4.538035 35 H 3.280530 1.882635 2.534035 3.397494 4.478112 36 O 4.192782 3.096765 3.460607 3.754246 4.608319 37 H 4.660614 3.412485 3.489356 3.116931 3.790181 26 27 28 29 30 26 H 0.000000 27 H 2.483688 0.000000 28 H 4.964849 4.304075 0.000000 29 H 4.317307 4.969993 2.453313 0.000000 30 H 4.445866 6.520973 5.973405 3.634279 0.000000 31 H 4.467860 6.039878 4.670474 2.339487 1.791899 32 H 4.474765 6.049102 4.675899 2.341974 1.791799 33 O 5.663264 3.850404 2.830968 5.004881 8.123535 34 H 5.392719 3.718971 3.128864 4.985603 7.886023 35 H 5.219232 3.475768 3.760146 5.399767 8.030638 36 O 5.139674 3.696406 4.744628 5.931246 8.068006 37 H 4.257131 3.130424 4.540319 5.376997 7.224167 31 32 33 34 35 31 H 0.000000 32 H 1.798013 0.000000 33 O 6.858637 7.143629 0.000000 34 H 6.585589 7.092267 0.967229 0.000000 35 H 7.380024 6.814686 3.523630 4.221472 0.000000 36 O 7.714140 6.921156 4.792022 5.394439 1.360478 37 H 6.981232 6.178457 4.878703 5.347172 1.851493 36 37 36 O 0.000000 37 H 0.966610 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989178 -0.967750 -0.506246 2 8 0 -6.259460 -0.127114 0.391494 3 6 0 -4.923680 0.061732 0.156609 4 6 0 -4.215506 -0.515140 -0.908815 5 6 0 -2.848046 -0.251248 -1.052275 6 6 0 -2.160849 0.580107 -0.158586 7 6 0 -0.674808 0.856802 -0.318038 8 6 0 0.175809 -0.375073 -0.067129 9 6 0 1.628430 -0.239064 -0.115354 10 6 0 2.313871 0.964525 0.214700 11 6 0 3.696080 1.031676 0.254191 12 6 0 4.458214 -0.114554 -0.041260 13 6 0 3.819145 -1.324441 -0.376465 14 6 0 2.437446 -1.373984 -0.410191 15 1 0 1.948317 -2.312358 -0.673943 16 1 0 4.415954 -2.202619 -0.609967 17 7 0 5.886828 -0.048074 -0.008311 18 8 0 6.546338 -1.071114 -0.273790 19 8 0 6.436276 1.030569 0.286158 20 1 0 4.201047 1.960984 0.505580 21 1 0 1.745665 1.864838 0.440396 22 1 0 -0.166841 -1.220941 -0.678908 23 1 0 -0.406982 1.644188 0.404059 24 6 0 -2.890359 1.153691 0.895009 25 6 0 -4.251903 0.900452 1.059498 26 1 0 -4.810208 1.351057 1.879924 27 1 0 -2.385749 1.813418 1.602568 28 1 0 -2.314460 -0.702448 -1.888906 29 1 0 -4.709606 -1.164594 -1.627286 30 1 0 -8.018354 -0.974862 -0.135920 31 1 0 -6.969105 -0.565971 -1.529759 32 1 0 -6.589872 -1.992363 -0.502902 33 8 0 -0.387104 1.358090 -1.656834 34 1 0 -0.962420 2.118365 -1.819696 35 1 0 -0.093418 -0.758837 1.144655 36 8 0 -0.365553 -1.174634 2.411128 37 1 0 -1.303741 -0.974103 2.529142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0580447 0.0961087 0.0955355 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4756021086 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999977 0.006772 -0.000091 0.000030 Ang= 0.78 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2787. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2496 2401. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 797. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2734 2373. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869033 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0062 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 0.000000735 -0.000000963 0.000001590 2 8 -0.000001131 -0.000000342 -0.000000464 3 6 -0.000000321 -0.000002189 0.000004612 4 6 -0.000000986 -0.000001327 -0.000001558 5 6 -0.000000546 -0.000007134 0.000005433 6 6 0.000002553 0.000011351 -0.000005853 7 6 -0.000001568 -0.000004384 -0.000003859 8 6 0.000001856 0.000021698 -0.000007811 9 6 -0.000004440 -0.000005499 -0.000005685 10 6 -0.000000477 0.000003454 0.000008368 11 6 -0.000002896 0.000002125 -0.000000847 12 6 0.000004123 0.000000551 -0.000000691 13 6 -0.000000553 -0.000000413 0.000001059 14 6 0.000001345 -0.000000094 -0.000003051 15 1 0.000000463 -0.000000551 0.000000676 16 1 -0.000000520 0.000000469 0.000001912 17 7 -0.000005542 0.000000117 -0.000000915 18 8 0.000005931 0.000000839 -0.000001748 19 8 -0.000001082 0.000001923 0.000001753 20 1 -0.000000665 0.000001315 -0.000000671 21 1 -0.000001799 0.000000218 -0.000002754 22 1 0.000004329 -0.000000798 0.000003459 23 1 0.000004363 0.000000819 -0.000000129 24 6 0.000002954 0.000001360 0.000001548 25 6 0.000000592 0.000000062 -0.000001470 26 1 -0.000000380 0.000001670 -0.000000675 27 1 -0.000001571 0.000000158 -0.000002744 28 1 0.000001057 0.000001683 -0.000002385 29 1 0.000000915 -0.000001645 0.000001997 30 1 0.000000117 -0.000000882 0.000000428 31 1 0.000000608 -0.000001201 -0.000000973 32 1 -0.000000155 -0.000002204 0.000000172 33 8 -0.000000283 -0.000009808 0.000007633 34 1 0.000002411 -0.000001604 -0.000007731 35 1 0.000001178 -0.000035039 -0.000000737 36 8 -0.000018382 0.000016684 0.000022766 37 1 0.000007769 0.000009583 -0.000010657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035039 RMS 0.000006095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067381 RMS 0.000008491 Search for a saddle point. Step number 59 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06059 0.00053 0.00181 0.00304 0.00353 Eigenvalues --- 0.00426 0.00537 0.00557 0.01359 0.01444 Eigenvalues --- 0.01592 0.01704 0.01752 0.01799 0.01838 Eigenvalues --- 0.01996 0.02032 0.02088 0.02149 0.02279 Eigenvalues --- 0.02293 0.02397 0.02454 0.02493 0.02724 Eigenvalues --- 0.02791 0.02808 0.02855 0.03223 0.04258 Eigenvalues --- 0.04568 0.05019 0.05364 0.06489 0.06627 Eigenvalues --- 0.07610 0.07925 0.08309 0.08406 0.09709 Eigenvalues --- 0.10786 0.10797 0.11080 0.11345 0.11401 Eigenvalues --- 0.11733 0.11759 0.12341 0.12453 0.12555 Eigenvalues --- 0.12862 0.15086 0.15870 0.16821 0.17320 Eigenvalues --- 0.17785 0.18079 0.18105 0.18413 0.18843 Eigenvalues --- 0.19421 0.19788 0.21024 0.21724 0.21882 Eigenvalues --- 0.22137 0.24097 0.25576 0.27966 0.29324 Eigenvalues --- 0.32089 0.32676 0.32994 0.33155 0.33917 Eigenvalues --- 0.34036 0.34272 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36511 Eigenvalues --- 0.36713 0.36787 0.37425 0.39417 0.40387 Eigenvalues --- 0.41127 0.41960 0.44199 0.44873 0.45247 Eigenvalues --- 0.45916 0.46422 0.49082 0.49872 0.50503 Eigenvalues --- 0.51797 0.52329 0.52350 0.52578 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 0.82450 -0.52288 0.06449 0.05395 0.05373 D39 D33 D35 R16 R17 1 0.05107 0.05107 -0.04983 -0.04686 0.04626 RFO step: Lambda0=1.463610354D-09 Lambda=-2.79949937D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114992 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00000 0.00000 -0.00000 -0.00000 2.70244 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07819 0.00000 0.00000 0.00000 0.00000 2.07820 R4 2.07809 0.00000 0.00000 0.00000 0.00000 2.07809 R5 2.58771 0.00000 0.00000 0.00001 0.00001 2.58772 R6 2.65197 0.00000 0.00000 -0.00000 -0.00000 2.65196 R7 2.65232 -0.00000 0.00000 0.00000 0.00000 2.65232 R8 2.64573 0.00000 0.00000 0.00001 0.00001 2.64574 R9 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05461 R10 2.64701 -0.00000 0.00000 -0.00001 -0.00001 2.64700 R11 2.05993 0.00000 0.00000 0.00000 0.00000 2.05993 R12 2.87232 -0.00001 0.00000 -0.00000 -0.00000 2.87232 R13 2.65320 0.00000 0.00000 0.00000 0.00000 2.65320 R14 2.86841 -0.00001 0.00000 0.00005 0.00005 2.86846 R15 2.08139 0.00000 0.00000 -0.00001 -0.00001 2.08138 R16 2.75566 -0.00001 0.00000 -0.00017 -0.00017 2.75549 R17 2.75857 -0.00001 0.00000 0.00000 0.00000 2.75857 R18 2.07627 -0.00000 0.00000 0.00000 0.00000 2.07627 R19 2.45532 0.00002 0.00000 -0.00001 -0.00001 2.45531 R20 2.69072 0.00000 0.00000 0.00002 0.00002 2.69074 R21 2.69210 0.00000 0.00000 -0.00001 -0.00001 2.69209 R22 2.61614 -0.00000 0.00000 -0.00002 -0.00002 2.61612 R23 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 R24 2.66041 0.00000 0.00000 0.00001 0.00001 2.66042 R25 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66217 0.00000 0.00000 -0.00000 -0.00000 2.66217 R27 2.70333 -0.00000 0.00000 -0.00001 -0.00001 2.70332 R28 2.61349 0.00000 0.00000 0.00001 0.00001 2.61350 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R31 2.35424 0.00000 0.00000 0.00001 0.00001 2.35425 R32 2.35427 0.00000 0.00000 0.00001 0.00001 2.35427 R33 3.93205 -0.00000 0.00000 -0.00005 -0.00005 3.93199 R34 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R35 2.06189 -0.00000 0.00000 -0.00001 -0.00001 2.06188 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05959 R37 1.82780 -0.00000 0.00000 -0.00000 -0.00000 1.82779 R38 2.57093 -0.00000 0.00000 0.00004 0.00004 2.57097 R39 1.82663 -0.00001 0.00000 -0.00002 -0.00002 1.82661 A1 1.84565 0.00000 0.00000 0.00000 0.00000 1.84565 A2 1.93926 -0.00000 0.00000 -0.00001 -0.00001 1.93925 A3 1.93961 0.00000 0.00000 0.00002 0.00002 1.93963 A4 1.91203 0.00000 0.00000 0.00000 0.00000 1.91204 A5 1.91195 -0.00000 0.00000 -0.00000 -0.00000 1.91194 A6 1.91411 -0.00000 0.00000 -0.00001 -0.00001 1.91410 A7 2.06138 -0.00000 0.00000 -0.00001 -0.00001 2.06137 A8 2.17219 -0.00000 0.00000 -0.00001 -0.00001 2.17218 A9 2.02524 0.00000 0.00000 0.00001 0.00001 2.02525 A10 2.08575 -0.00000 0.00000 -0.00001 -0.00001 2.08574 A11 2.08655 0.00000 0.00000 0.00000 0.00000 2.08655 A12 2.11519 -0.00000 0.00000 0.00000 0.00000 2.11519 A13 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08144 A14 2.12429 -0.00000 0.00000 0.00001 0.00001 2.12430 A15 2.07000 0.00000 0.00000 0.00002 0.00002 2.07002 A16 2.08886 -0.00000 0.00000 -0.00003 -0.00003 2.08883 A17 2.11853 0.00000 0.00000 -0.00002 -0.00002 2.11851 A18 2.05594 -0.00000 0.00000 -0.00000 -0.00000 2.05594 A19 2.10871 -0.00000 0.00000 0.00003 0.00003 2.10874 A20 1.96363 0.00000 0.00000 -0.00001 -0.00001 1.96362 A21 1.87454 -0.00000 0.00000 0.00002 0.00002 1.87456 A22 1.93027 0.00001 0.00000 0.00008 0.00008 1.93035 A23 1.91297 -0.00000 0.00000 -0.00000 -0.00000 1.91297 A24 1.89672 -0.00001 0.00000 -0.00015 -0.00015 1.89658 A25 2.06755 -0.00002 0.00000 -0.00017 -0.00017 2.06738 A26 1.93691 0.00001 0.00000 -0.00010 -0.00010 1.93681 A27 1.85225 -0.00002 0.00000 -0.00027 -0.00027 1.85198 A28 1.94300 -0.00000 0.00000 -0.00003 -0.00003 1.94297 A29 1.83851 0.00003 0.00000 0.00035 0.00035 1.83886 A30 1.80010 0.00000 0.00000 0.00031 0.00031 1.80041 A31 2.15332 -0.00002 0.00000 -0.00010 -0.00010 2.15322 A32 2.09176 0.00002 0.00000 0.00012 0.00012 2.09188 A33 2.03533 0.00000 0.00000 -0.00000 -0.00000 2.03533 A34 2.12733 0.00000 0.00000 0.00001 0.00001 2.12734 A35 2.08981 -0.00000 0.00000 -0.00001 -0.00001 2.08981 A36 2.06604 0.00000 0.00000 -0.00001 -0.00001 2.06603 A37 2.08865 0.00000 0.00000 -0.00000 -0.00000 2.08865 A38 2.10811 -0.00000 0.00000 -0.00000 -0.00000 2.10811 A39 2.08641 0.00000 0.00000 0.00001 0.00001 2.08642 A40 2.09856 -0.00000 0.00000 -0.00001 -0.00001 2.09855 A41 2.09204 -0.00001 0.00000 -0.00002 -0.00002 2.09202 A42 2.09257 0.00001 0.00000 0.00002 0.00002 2.09260 A43 2.08264 0.00000 0.00000 0.00001 0.00001 2.08265 A44 2.08957 -0.00000 0.00000 -0.00000 -0.00000 2.08957 A45 2.11096 -0.00000 0.00000 -0.00001 -0.00001 2.11095 A46 2.13385 -0.00000 0.00000 -0.00001 -0.00001 2.13384 A47 2.07239 0.00000 0.00000 0.00001 0.00001 2.07240 A48 2.07694 0.00000 0.00000 -0.00000 -0.00000 2.07693 A49 2.07785 0.00001 0.00000 0.00002 0.00002 2.07786 A50 2.07844 -0.00001 0.00000 -0.00001 -0.00001 2.07843 A51 2.12690 -0.00000 0.00000 -0.00001 -0.00001 2.12689 A52 2.11951 0.00000 0.00000 -0.00000 -0.00000 2.11951 A53 2.08673 0.00000 0.00000 0.00001 0.00001 2.08674 A54 2.07694 -0.00000 0.00000 -0.00001 -0.00001 2.07694 A55 2.09429 -0.00000 0.00000 0.00000 0.00000 2.09429 A56 2.07845 0.00000 0.00000 -0.00000 -0.00000 2.07845 A57 2.11043 0.00000 0.00000 -0.00000 -0.00000 2.11042 A58 1.88330 0.00000 0.00000 0.00013 0.00013 1.88343 A59 1.62383 0.00001 0.00000 -0.00003 -0.00003 1.62380 A60 1.81769 -0.00003 0.00000 -0.00078 -0.00078 1.81691 A61 3.14787 -0.00004 0.00000 -0.00069 -0.00069 3.14717 A62 3.13061 0.00007 0.00000 0.00146 0.00146 3.13207 D1 -3.13987 0.00000 0.00000 -0.00017 -0.00017 -3.14003 D2 -1.06660 -0.00000 0.00000 -0.00017 -0.00017 -1.06677 D3 1.06996 -0.00000 0.00000 -0.00017 -0.00017 1.06979 D4 -0.00050 -0.00000 0.00000 0.00010 0.00010 -0.00040 D5 3.13536 -0.00000 0.00000 0.00004 0.00004 3.13541 D6 3.14109 -0.00000 0.00000 0.00000 0.00000 3.14109 D7 -0.00012 -0.00000 0.00000 -0.00002 -0.00002 -0.00014 D8 0.00541 0.00000 0.00000 0.00006 0.00006 0.00547 D9 -3.13579 0.00000 0.00000 0.00004 0.00004 -3.13575 D10 -3.13756 0.00000 0.00000 0.00000 0.00000 -3.13755 D11 -0.00283 0.00000 0.00000 0.00002 0.00002 -0.00282 D12 -0.00140 -0.00000 0.00000 -0.00005 -0.00005 -0.00145 D13 3.13333 -0.00000 0.00000 -0.00004 -0.00004 3.13329 D14 -0.00230 -0.00000 0.00000 -0.00003 -0.00003 -0.00233 D15 -3.13510 0.00000 0.00000 0.00003 0.00003 -3.13507 D16 3.13891 -0.00000 0.00000 -0.00001 -0.00001 3.13890 D17 0.00611 0.00000 0.00000 0.00005 0.00005 0.00616 D18 3.13701 -0.00000 0.00000 -0.00035 -0.00035 3.13666 D19 -0.00476 0.00000 0.00000 -0.00000 -0.00000 -0.00476 D20 -0.01347 -0.00001 0.00000 -0.00041 -0.00041 -0.01388 D21 3.12795 -0.00000 0.00000 -0.00006 -0.00006 3.12789 D22 -1.17972 -0.00000 0.00000 -0.00062 -0.00062 -1.18034 D23 2.99690 0.00000 0.00000 -0.00063 -0.00063 2.99627 D24 0.94494 -0.00000 0.00000 -0.00076 -0.00076 0.94418 D25 1.96205 -0.00000 0.00000 -0.00098 -0.00098 1.96108 D26 -0.14451 -0.00000 0.00000 -0.00098 -0.00098 -0.14550 D27 -2.19648 -0.00001 0.00000 -0.00111 -0.00111 -2.19759 D28 0.00888 0.00000 0.00000 0.00001 0.00001 0.00889 D29 -3.13164 -0.00000 0.00000 -0.00003 -0.00003 -3.13167 D30 -3.13288 0.00000 0.00000 0.00035 0.00035 -3.13253 D31 0.00978 0.00000 0.00000 0.00031 0.00031 0.01009 D32 -3.08526 0.00000 0.00000 0.00030 0.00030 -3.08496 D33 0.91840 0.00001 0.00000 0.00062 0.00062 0.91902 D34 -1.02523 0.00001 0.00000 0.00044 0.00044 -1.02479 D35 -1.00091 -0.00000 0.00000 0.00031 0.00031 -1.00060 D36 3.00275 0.00000 0.00000 0.00063 0.00063 3.00338 D37 1.05912 0.00001 0.00000 0.00046 0.00046 1.05957 D38 1.05432 -0.00000 0.00000 0.00031 0.00031 1.05463 D39 -1.22521 0.00000 0.00000 0.00063 0.00063 -1.22458 D40 3.11435 0.00001 0.00000 0.00045 0.00045 3.11480 D41 0.93501 0.00000 0.00000 0.00045 0.00045 0.93546 D42 3.09860 0.00000 0.00000 0.00039 0.00039 3.09899 D43 0.51171 -0.00000 0.00000 0.00094 0.00094 0.51265 D44 -2.71247 0.00000 0.00000 0.00109 0.00109 -2.71139 D45 2.78848 0.00000 0.00000 0.00059 0.00059 2.78907 D46 -0.43570 0.00000 0.00000 0.00074 0.00074 -0.43496 D47 -1.55553 0.00002 0.00000 0.00113 0.00113 -1.55440 D48 1.50347 0.00002 0.00000 0.00127 0.00127 1.50474 D49 0.60697 0.00001 0.00000 0.00341 0.00341 0.61038 D50 2.81514 -0.00002 0.00000 0.00302 0.00302 2.81816 D51 -1.43184 0.00001 0.00000 0.00360 0.00360 -1.42824 D52 3.05659 0.00001 0.00000 0.00023 0.00023 3.05682 D53 -0.08934 0.00000 0.00000 0.00024 0.00024 -0.08910 D54 -0.00488 0.00000 0.00000 0.00009 0.00009 -0.00480 D55 3.13237 -0.00000 0.00000 0.00010 0.00010 3.13247 D56 -3.06041 -0.00001 0.00000 -0.00030 -0.00030 -3.06072 D57 0.08414 -0.00000 0.00000 -0.00016 -0.00016 0.08398 D58 0.00405 -0.00000 0.00000 -0.00017 -0.00017 0.00387 D59 -3.13459 0.00000 0.00000 -0.00003 -0.00003 -3.13462 D60 0.00262 0.00000 0.00000 0.00005 0.00005 0.00267 D61 3.13842 -0.00000 0.00000 0.00001 0.00001 3.13843 D62 -3.13469 0.00000 0.00000 0.00004 0.00004 -3.13465 D63 0.00110 0.00000 0.00000 0.00001 0.00001 0.00111 D64 0.00072 -0.00000 0.00000 -0.00011 -0.00011 0.00061 D65 3.13608 -0.00000 0.00000 -0.00014 -0.00014 3.13594 D66 -3.13515 -0.00000 0.00000 -0.00007 -0.00007 -3.13523 D67 0.00021 -0.00000 0.00000 -0.00010 -0.00010 0.00010 D68 -0.00154 0.00000 0.00000 0.00003 0.00003 -0.00151 D69 3.13407 -0.00000 0.00000 0.00001 0.00001 3.13408 D70 -3.13690 0.00000 0.00000 0.00006 0.00006 -3.13684 D71 -0.00129 0.00000 0.00000 0.00004 0.00004 -0.00125 D72 -3.14021 0.00000 0.00000 0.00054 0.00054 -3.13967 D73 0.00252 0.00000 0.00000 0.00053 0.00053 0.00305 D74 -0.00483 0.00000 0.00000 0.00051 0.00051 -0.00431 D75 3.13790 0.00000 0.00000 0.00050 0.00050 3.13840 D76 -0.00095 0.00000 0.00000 0.00012 0.00012 -0.00083 D77 3.13768 -0.00000 0.00000 -0.00002 -0.00002 3.13765 D78 -3.13648 0.00000 0.00000 0.00014 0.00014 -3.13635 D79 0.00214 -0.00000 0.00000 -0.00000 -0.00000 0.00214 D80 -2.11801 0.00000 0.00000 -0.00035 -0.00035 -2.11836 D81 -0.00592 -0.00000 0.00000 0.00002 0.00002 -0.00591 D82 -3.14052 -0.00000 0.00000 0.00000 0.00000 -3.14051 D83 3.13461 0.00000 0.00000 0.00006 0.00006 3.13467 D84 0.00002 0.00000 0.00000 0.00004 0.00004 0.00006 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.006296 0.001800 NO RMS Displacement 0.001149 0.001200 YES Predicted change in Energy=-1.392431D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977314 -0.997369 -0.690507 2 8 0 -6.256126 -0.365274 0.370360 3 6 0 -4.926486 -0.100178 0.178183 4 6 0 -4.216856 -0.407076 -0.992992 5 6 0 -2.856182 -0.088815 -1.079329 6 6 0 -2.177318 0.534174 -0.024304 7 6 0 -0.698387 0.870595 -0.123727 8 6 0 0.178170 -0.368138 -0.159522 9 6 0 1.627378 -0.194219 -0.181639 10 6 0 2.291814 0.918097 0.408868 11 6 0 3.672711 1.003944 0.456780 12 6 0 4.454703 -0.029549 -0.093114 13 6 0 3.836713 -1.145879 -0.690183 14 6 0 2.456011 -1.215916 -0.728418 15 1 0 1.983209 -2.080734 -1.195222 16 1 0 4.448665 -1.935798 -1.118486 17 7 0 5.881953 0.058204 -0.052064 18 8 0 6.559209 -0.863953 -0.545016 19 8 0 6.412539 1.053758 0.476553 20 1 0 4.161417 1.863036 0.909469 21 1 0 1.707953 1.731960 0.834418 22 1 0 -0.153033 -1.061675 -0.944690 23 1 0 -0.439574 1.481181 0.755662 24 6 0 -2.908331 0.840125 1.134689 25 6 0 -4.263101 0.527620 1.243893 26 1 0 -4.822656 0.769927 2.147241 27 1 0 -2.410340 1.333985 1.970518 28 1 0 -2.321468 -0.328508 -1.998501 29 1 0 -4.704637 -0.888264 -1.837177 30 1 0 -8.002717 -1.109624 -0.326718 31 1 0 -6.974533 -0.374982 -1.597172 32 1 0 -6.557877 -1.987661 -0.920038 33 8 0 -0.432097 1.665363 -1.316879 34 1 0 -1.023120 2.430876 -1.302431 35 1 0 -0.073561 -1.019729 0.936028 36 8 0 -0.328280 -1.713178 2.078483 37 1 0 -1.269932 -1.565183 2.238813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430068 0.000000 3 C 2.401139 1.369361 0.000000 4 C 2.839027 2.453385 1.403357 0.000000 5 C 4.237969 3.706432 2.422317 1.400063 0.000000 6 C 5.082265 4.195407 2.828662 2.446226 1.400732 7 C 6.575366 5.714888 4.348605 3.842874 2.547493 8 C 7.202696 6.456078 5.122827 4.473526 3.182980 9 C 8.657061 7.904656 6.564407 5.904123 4.573758 10 C 9.528608 8.643830 7.293418 6.788526 5.452565 11 C 10.896998 10.023175 8.674266 8.144820 6.795602 12 C 11.488454 10.726107 9.385377 8.726296 7.377342 13 C 10.815047 10.178383 8.867987 8.093052 6.787022 14 C 9.435933 8.822258 7.521174 6.726914 5.441773 15 H 9.039878 8.560402 7.317972 6.425171 5.234585 16 H 11.472437 10.921344 9.640762 8.800226 7.534830 17 N 12.918304 12.152807 10.812050 10.153214 8.799539 18 O 13.537962 12.857658 11.533756 10.795044 9.462342 19 O 13.596224 12.748333 11.401494 10.829479 9.467599 20 H 11.610907 10.666827 9.326251 8.886406 7.550612 21 H 9.230844 8.248654 6.913982 6.558831 5.273422 22 H 6.829316 6.281884 4.997116 4.116490 2.876039 23 H 7.139794 6.114747 4.792344 4.570685 3.416442 24 C 4.823313 3.639357 2.423226 2.791913 2.401567 25 C 3.665303 2.352120 1.403548 2.424758 2.785098 26 H 3.977273 2.549671 2.155239 3.407843 3.874946 27 H 5.776981 4.498672 3.405918 3.882935 3.394805 28 H 4.882123 4.592862 3.402382 2.147025 1.090069 29 H 2.547905 2.748428 2.175310 1.087254 2.151799 30 H 1.093798 2.022512 3.276752 3.907715 5.300499 31 H 1.099734 2.094609 2.724317 2.823269 4.160633 32 H 1.099678 2.094831 2.725824 2.825589 4.163356 33 O 7.093825 6.394496 5.054886 4.327159 3.001627 34 H 6.897806 6.164497 4.882080 4.283651 3.123897 35 H 7.092808 6.242788 4.997077 4.611220 3.559669 36 O 7.238048 6.314577 5.230335 5.124537 4.358969 37 H 6.440306 5.458299 4.445540 4.524394 3.963069 6 7 8 9 10 6 C 0.000000 7 C 1.519967 0.000000 8 C 2.526019 1.517924 0.000000 9 C 3.876986 2.558587 1.459774 0.000000 10 C 4.506459 3.037634 2.538692 1.423876 0.000000 11 C 5.888545 4.411494 3.804505 2.454906 1.384392 12 C 6.656292 5.231208 4.290430 2.833500 2.414147 13 C 6.279693 4.995416 3.777753 2.458747 2.802610 14 C 5.002632 3.830066 2.496183 1.424593 2.423715 15 H 5.051611 4.129092 2.695149 2.170923 3.414870 16 H 7.155532 5.946220 4.649118 3.445351 3.889670 17 N 8.073361 6.630686 5.720704 4.264026 3.720345 18 O 8.863001 7.473877 6.411871 4.990345 4.721891 19 O 8.620119 7.138568 6.426020 4.988830 4.123512 20 H 6.543498 5.066570 4.689044 3.441536 2.153816 21 H 4.155409 2.729554 2.781827 2.179227 1.088283 22 H 2.737074 2.169114 1.098717 2.122401 3.424747 23 H 2.127187 1.101419 2.153868 2.820954 2.810304 24 C 1.404012 2.543303 3.558282 4.834794 5.251134 25 C 2.441078 3.833432 4.743084 6.103354 6.619415 26 H 3.430598 4.709248 5.623576 6.925041 7.325270 27 H 2.161785 2.744336 3.759612 4.823936 4.972120 28 H 2.159271 2.754453 3.103483 4.348839 5.350871 29 H 3.420114 4.698886 5.189110 6.581559 7.566901 30 H 6.060429 7.570713 8.216122 9.674592 10.518085 31 H 5.129693 6.566012 7.295756 8.719477 9.568775 32 H 5.133351 6.567903 6.969617 8.411900 9.408850 33 O 2.448700 1.458142 2.418063 2.998041 3.310030 34 H 2.561885 1.982239 3.253278 3.895181 4.025647 35 H 2.786153 2.255396 1.299296 2.196323 3.102913 36 O 3.590438 3.415053 2.659754 3.352608 4.071378 37 H 3.217507 3.441115 3.046625 4.016532 4.711838 11 12 13 14 15 11 C 0.000000 12 C 1.407835 0.000000 13 C 2.442163 1.408757 0.000000 14 C 2.795144 2.409533 1.383006 0.000000 15 H 3.885713 3.395628 2.136468 1.090578 0.000000 16 H 3.424274 2.164535 1.087153 2.154310 2.470904 17 N 2.456439 1.430534 2.457644 3.717245 4.591522 18 O 3.581131 2.308547 2.740901 4.122347 4.779445 19 O 2.740351 2.308937 3.582534 4.717784 5.677925 20 H 1.087106 2.161727 3.423140 3.882142 4.972689 21 H 2.129059 3.392324 3.890756 3.419359 4.328030 22 H 4.568065 4.798093 3.998742 2.622532 2.380079 23 H 4.150659 5.191981 5.222886 4.226255 4.728960 24 C 6.617893 7.515191 7.264295 6.039424 6.155247 25 C 7.988965 8.837315 8.494012 7.216398 7.195081 26 H 8.665084 9.577460 9.311603 8.074155 8.100501 27 H 6.277249 7.297029 7.228744 6.121081 6.401992 28 H 6.613170 7.045309 6.348464 5.022441 4.716545 29 H 8.889469 9.363368 8.621869 7.253384 6.823589 30 H 11.891033 12.506336 11.845063 10.466979 10.070554 31 H 10.930873 11.532951 10.876579 9.507738 9.127557 32 H 10.747570 11.215834 10.431152 9.048894 8.546024 33 O 4.520265 5.315180 5.149618 4.121798 4.458895 34 H 5.213616 6.125577 6.065147 5.072764 5.422558 35 H 4.284797 4.748133 4.236829 3.034404 3.146151 36 O 5.101039 5.516101 5.033340 3.984751 4.024329 37 H 5.848570 6.369262 5.901920 4.775887 4.758289 16 17 18 19 20 16 H 0.000000 17 N 2.677240 0.000000 18 O 2.435593 1.245814 0.000000 19 O 3.916427 1.245827 2.177781 0.000000 20 H 4.315815 2.672491 3.911701 2.431028 0.000000 21 H 4.977729 4.583621 5.672414 4.766671 2.458109 22 H 4.687208 6.202577 6.727036 7.042849 5.532297 23 H 6.251644 6.529853 7.494956 6.871101 4.619370 24 C 8.179727 8.904430 9.765224 9.346517 7.146915 25 C 9.356502 10.238260 11.057082 10.716106 8.536257 26 H 10.195259 10.951353 11.809515 11.362277 9.134579 27 H 8.202401 8.630213 9.571398 8.952857 6.677853 28 H 7.013737 8.440040 9.014751 9.182561 7.435519 29 H 9.241038 10.777677 11.337746 11.520260 9.680941 30 H 12.503854 13.936402 14.565633 14.598803 12.582965 31 H 11.539270 12.956243 13.583383 13.621869 11.631911 32 H 11.008453 12.636784 13.170470 13.395237 11.535953 33 O 6.068736 6.637013 7.474728 7.102077 5.108431 34 H 7.003007 7.407633 8.301885 7.768543 5.665189 35 H 5.050815 6.132406 6.797896 6.824950 5.123092 36 O 5.752336 6.800295 7.418991 7.460613 5.857754 37 H 6.641623 7.683290 8.338876 8.305706 6.558917 21 22 23 24 25 21 H 0.000000 22 H 3.799064 0.000000 23 H 2.163553 3.072363 0.000000 24 C 4.711221 3.941107 2.578638 0.000000 25 C 6.105047 4.920205 3.970770 1.394629 0.000000 26 H 6.730369 5.892383 4.653363 2.166756 1.089886 27 H 4.290623 4.396938 2.319799 1.091102 2.147308 28 H 5.339212 2.519953 3.794985 3.395142 3.875050 29 H 7.424574 4.641520 5.525201 3.878922 3.419456 30 H 10.184299 7.874117 8.067524 5.647123 4.374027 31 H 9.259449 6.886955 7.189358 5.047133 4.029666 32 H 9.232423 6.471482 7.230108 5.053461 4.034257 33 O 3.035182 2.766430 2.080722 3.580913 4.746431 34 H 3.537424 3.617035 2.340554 3.467572 4.539122 35 H 3.279620 1.882864 2.533978 3.396240 4.476753 36 O 4.190813 3.097538 3.459215 3.750569 4.604403 37 H 4.659535 3.411110 3.488490 3.112708 3.785334 26 27 28 29 30 26 H 0.000000 27 H 2.483678 0.000000 28 H 4.964844 4.304056 0.000000 29 H 4.317304 4.969983 2.453334 0.000000 30 H 4.445894 6.520981 5.973407 3.634256 0.000000 31 H 4.467888 6.039937 4.670572 2.339549 1.791902 32 H 4.474760 6.049025 4.675792 2.341862 1.791798 33 O 5.663827 3.851005 2.830168 5.004630 8.123747 34 H 5.394020 3.720181 3.128005 4.985600 7.886819 35 H 5.217644 3.474288 3.760630 5.399520 8.029578 36 O 5.135167 3.692131 4.744671 5.930040 8.065125 37 H 4.252408 3.126929 4.537612 5.372999 7.219410 31 32 33 34 35 31 H 0.000000 32 H 1.798012 0.000000 33 O 6.858939 7.143336 0.000000 34 H 6.586276 7.092476 0.967227 0.000000 35 H 7.379446 6.813826 3.523330 4.221260 0.000000 36 O 7.711931 6.919128 4.791012 5.393196 1.360499 37 H 6.976664 6.174074 4.876612 5.345073 1.850965 36 37 36 O 0.000000 37 H 0.966600 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989059 -0.970081 -0.500992 2 8 0 -6.259107 -0.125105 0.392472 3 6 0 -4.923378 0.062561 0.156336 4 6 0 -4.215518 -0.519419 -0.906511 5 6 0 -2.848081 -0.256281 -1.051597 6 6 0 -2.160611 0.579322 -0.162101 7 6 0 -0.674506 0.854801 -0.323044 8 6 0 0.175843 -0.375859 -0.065218 9 6 0 1.628479 -0.240120 -0.113827 10 6 0 2.313790 0.964986 0.210966 11 6 0 3.695980 1.032485 0.250152 12 6 0 4.458259 -0.114919 -0.040361 13 6 0 3.819326 -1.326350 -0.370205 14 6 0 2.437625 -1.376243 -0.403606 15 1 0 1.948615 -2.315832 -0.663224 16 1 0 4.416241 -2.205456 -0.599916 17 7 0 5.886859 -0.048052 -0.007880 18 8 0 6.546540 -1.071976 -0.269515 19 8 0 6.436142 1.031829 0.282343 20 1 0 4.200827 1.962943 0.497491 21 1 0 1.745476 1.866204 0.432743 22 1 0 -0.166659 -1.224822 -0.672781 23 1 0 -0.406520 1.646152 0.394640 24 6 0 -2.889818 1.157996 0.888919 25 6 0 -4.251327 0.905604 1.054988 26 1 0 -4.809395 1.360174 1.873386 27 1 0 -2.384994 1.821068 1.593186 28 1 0 -2.314727 -0.711462 -1.886218 29 1 0 -4.709833 -1.172284 -1.621732 30 1 0 -8.018109 -0.975511 -0.130287 31 1 0 -6.969365 -0.573185 -1.526419 32 1 0 -6.589673 -1.994638 -0.492904 33 8 0 -0.386531 1.348340 -1.664562 34 1 0 -0.961316 2.108066 -1.831798 35 1 0 -0.094146 -0.752833 1.148522 36 8 0 -0.368202 -1.159683 2.417507 37 1 0 -1.307178 -0.960351 2.531114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0582455 0.0961079 0.0955443 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5120680390 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002590 0.000022 0.000014 Ang= 0.30 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= 25369392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2106 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1855 1148. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869153 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0062 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 -0.000000745 -0.000000024 -0.000000451 2 8 0.000001672 -0.000003059 0.000001360 3 6 -0.000000788 0.000001855 -0.000003179 4 6 0.000000221 -0.000001084 0.000000128 5 6 -0.000000166 -0.000001390 -0.000001117 6 6 -0.000000075 -0.000008818 -0.000002058 7 6 -0.000003686 -0.000005387 0.000010021 8 6 0.000004464 -0.000009605 -0.000001611 9 6 0.000002580 -0.000001336 -0.000003604 10 6 0.000002152 -0.000003195 0.000002338 11 6 0.000000635 0.000000511 -0.000000872 12 6 -0.000001616 0.000000116 0.000000554 13 6 0.000000616 0.000000189 0.000000850 14 6 -0.000000277 0.000002321 -0.000001532 15 1 0.000000279 -0.000000657 0.000001937 16 1 0.000000587 -0.000000672 0.000001568 17 7 0.000001985 0.000000717 0.000000415 18 8 -0.000001842 0.000000438 0.000003118 19 8 0.000000153 0.000000507 -0.000002107 20 1 -0.000000120 0.000001176 -0.000001509 21 1 0.000000537 0.000001672 -0.000001502 22 1 -0.000000107 -0.000004512 0.000002794 23 1 -0.000000093 -0.000002205 0.000000125 24 6 -0.000001750 0.000003476 -0.000000258 25 6 0.000000114 0.000001258 -0.000000508 26 1 -0.000000080 0.000001642 -0.000000894 27 1 0.000000109 0.000001825 -0.000001280 28 1 -0.000000158 -0.000003085 -0.000000244 29 1 0.000000253 -0.000002008 0.000000172 30 1 0.000000011 -0.000000440 0.000000399 31 1 0.000000578 -0.000002482 0.000000234 32 1 -0.000000345 -0.000001467 0.000002167 33 8 0.000002877 0.000015823 -0.000015690 34 1 -0.000004967 -0.000003259 -0.000001803 35 1 0.000001922 0.000009035 0.000003685 36 8 -0.000003322 0.000003279 0.000001020 37 1 -0.000001608 0.000008842 0.000007337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015823 RMS 0.000003492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025920 RMS 0.000004783 Search for a saddle point. Step number 60 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06061 0.00003 0.00090 0.00371 0.00416 Eigenvalues --- 0.00445 0.00560 0.00872 0.01358 0.01448 Eigenvalues --- 0.01615 0.01704 0.01751 0.01800 0.01838 Eigenvalues --- 0.01996 0.02034 0.02086 0.02149 0.02282 Eigenvalues --- 0.02292 0.02397 0.02435 0.02504 0.02725 Eigenvalues --- 0.02790 0.02809 0.02856 0.03223 0.04259 Eigenvalues --- 0.04413 0.05029 0.05372 0.06488 0.06604 Eigenvalues --- 0.07613 0.07938 0.08309 0.08406 0.09709 Eigenvalues --- 0.10786 0.10797 0.11080 0.11345 0.11403 Eigenvalues --- 0.11733 0.11760 0.12340 0.12454 0.12555 Eigenvalues --- 0.12859 0.15096 0.15888 0.16848 0.17320 Eigenvalues --- 0.17792 0.18079 0.18107 0.18413 0.18844 Eigenvalues --- 0.19422 0.19787 0.21046 0.21736 0.21886 Eigenvalues --- 0.22146 0.24121 0.25578 0.27968 0.29326 Eigenvalues --- 0.32090 0.32677 0.32994 0.33155 0.33915 Eigenvalues --- 0.34038 0.34274 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36512 Eigenvalues --- 0.36713 0.36787 0.37426 0.39417 0.40390 Eigenvalues --- 0.41127 0.41961 0.44199 0.44874 0.45250 Eigenvalues --- 0.45916 0.46422 0.49082 0.49872 0.50499 Eigenvalues --- 0.51796 0.52329 0.52352 0.52578 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 0.82412 -0.52287 0.06599 0.05546 0.05539 D39 D33 D35 R16 R17 1 0.05088 0.05079 -0.04982 -0.04673 0.04632 RFO step: Lambda0=1.538972422D-11 Lambda=-9.45861947D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02007802 RMS(Int)= 0.00047206 Iteration 2 RMS(Cart)= 0.00054419 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000483 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00000 0.00000 -0.00000 -0.00000 2.70244 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06697 R3 2.07820 -0.00000 0.00000 -0.00003 -0.00003 2.07817 R4 2.07809 -0.00000 0.00000 -0.00001 -0.00001 2.07808 R5 2.58772 -0.00000 0.00000 0.00006 0.00006 2.58778 R6 2.65196 -0.00000 0.00000 -0.00020 -0.00020 2.65177 R7 2.65232 0.00000 0.00000 0.00017 0.00017 2.65249 R8 2.64574 -0.00000 0.00000 0.00008 0.00008 2.64581 R9 2.05461 0.00000 0.00000 0.00003 0.00003 2.05465 R10 2.64700 0.00000 0.00000 -0.00004 -0.00004 2.64696 R11 2.05993 0.00000 0.00000 -0.00007 -0.00007 2.05986 R12 2.87232 0.00000 0.00000 0.00044 0.00044 2.87276 R13 2.65320 0.00000 0.00000 0.00002 0.00002 2.65322 R14 2.86846 0.00000 0.00000 0.00059 0.00059 2.86905 R15 2.08138 -0.00000 0.00000 -0.00004 -0.00004 2.08134 R16 2.75549 0.00002 0.00000 0.00076 0.00076 2.75625 R17 2.75857 0.00001 0.00000 -0.00025 -0.00025 2.75832 R18 2.07627 0.00000 0.00000 -0.00010 -0.00010 2.07618 R19 2.45531 -0.00000 0.00000 0.00086 0.00086 2.45617 R20 2.69074 0.00000 0.00000 0.00018 0.00018 2.69092 R21 2.69209 -0.00000 0.00000 -0.00020 -0.00020 2.69189 R22 2.61612 0.00000 0.00000 -0.00013 -0.00013 2.61599 R23 2.05656 0.00000 0.00000 0.00021 0.00021 2.05677 R24 2.66042 -0.00000 0.00000 0.00013 0.00013 2.66055 R25 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05434 R26 2.66217 -0.00000 0.00000 -0.00010 -0.00010 2.66206 R27 2.70332 0.00000 0.00000 -0.00001 -0.00001 2.70331 R28 2.61350 -0.00000 0.00000 0.00009 0.00009 2.61359 R29 2.05442 0.00000 0.00000 0.00002 0.00002 2.05444 R30 2.06089 -0.00000 0.00000 -0.00003 -0.00003 2.06086 R31 2.35425 -0.00000 0.00000 -0.00004 -0.00004 2.35420 R32 2.35427 -0.00000 0.00000 0.00001 0.00001 2.35428 R33 3.93199 0.00000 0.00000 0.00005 0.00005 3.93204 R34 2.63547 0.00000 0.00000 -0.00003 -0.00003 2.63543 R35 2.06188 0.00000 0.00000 -0.00003 -0.00003 2.06185 R36 2.05959 0.00000 0.00000 0.00001 0.00001 2.05960 R37 1.82779 0.00000 0.00000 0.00003 0.00003 1.82783 R38 2.57097 0.00000 0.00000 -0.00272 -0.00272 2.56825 R39 1.82661 0.00000 0.00000 0.00004 0.00004 1.82665 A1 1.84565 0.00000 0.00000 0.00006 0.00006 1.84571 A2 1.93925 -0.00000 0.00000 -0.00009 -0.00009 1.93915 A3 1.93963 0.00000 0.00000 0.00004 0.00004 1.93967 A4 1.91204 -0.00000 0.00000 0.00003 0.00003 1.91206 A5 1.91194 -0.00000 0.00000 -0.00004 -0.00004 1.91190 A6 1.91410 0.00000 0.00000 0.00000 0.00000 1.91410 A7 2.06137 0.00000 0.00000 -0.00007 -0.00007 2.06130 A8 2.17218 -0.00000 0.00000 0.00007 0.00007 2.17225 A9 2.02525 -0.00000 0.00000 -0.00007 -0.00007 2.02518 A10 2.08574 0.00000 0.00000 -0.00000 -0.00000 2.08574 A11 2.08655 -0.00000 0.00000 -0.00015 -0.00015 2.08640 A12 2.11519 0.00000 0.00000 0.00019 0.00019 2.11539 A13 2.08144 -0.00000 0.00000 -0.00005 -0.00005 2.08140 A14 2.12430 0.00000 0.00000 0.00013 0.00013 2.12443 A15 2.07002 -0.00000 0.00000 0.00016 0.00016 2.07018 A16 2.08883 0.00000 0.00000 -0.00029 -0.00029 2.08854 A17 2.11851 -0.00001 0.00000 -0.00137 -0.00137 2.11715 A18 2.05594 0.00000 0.00000 0.00008 0.00008 2.05602 A19 2.10874 0.00001 0.00000 0.00128 0.00128 2.11002 A20 1.96362 -0.00001 0.00000 -0.00212 -0.00212 1.96150 A21 1.87456 0.00001 0.00000 0.00162 0.00162 1.87618 A22 1.93035 -0.00001 0.00000 -0.00114 -0.00114 1.92921 A23 1.91297 -0.00000 0.00000 0.00043 0.00043 1.91339 A24 1.89658 0.00002 0.00000 0.00167 0.00167 1.89825 A25 2.06738 0.00002 0.00000 0.00174 0.00172 2.06909 A26 1.93681 -0.00000 0.00000 -0.00059 -0.00058 1.93624 A27 1.85198 -0.00003 0.00000 -0.00576 -0.00576 1.84622 A28 1.94297 -0.00001 0.00000 0.00041 0.00042 1.94339 A29 1.83886 0.00001 0.00000 -0.00361 -0.00361 1.83525 A30 1.80041 0.00001 0.00000 0.00826 0.00826 1.80867 A31 2.15322 0.00001 0.00000 -0.00094 -0.00094 2.15228 A32 2.09188 -0.00000 0.00000 0.00086 0.00086 2.09274 A33 2.03533 -0.00000 0.00000 -0.00000 -0.00000 2.03533 A34 2.12734 0.00000 0.00000 0.00010 0.00010 2.12744 A35 2.08981 0.00000 0.00000 -0.00023 -0.00024 2.08957 A36 2.06603 -0.00000 0.00000 0.00014 0.00014 2.06617 A37 2.08865 -0.00000 0.00000 -0.00015 -0.00015 2.08850 A38 2.10811 0.00000 0.00000 0.00007 0.00007 2.10818 A39 2.08642 -0.00000 0.00000 0.00008 0.00008 2.08650 A40 2.09855 0.00000 0.00000 0.00006 0.00006 2.09861 A41 2.09202 0.00000 0.00000 0.00021 0.00021 2.09223 A42 2.09260 -0.00000 0.00000 -0.00027 -0.00027 2.09233 A43 2.08265 -0.00000 0.00000 0.00005 0.00005 2.08270 A44 2.08957 -0.00000 0.00000 -0.00008 -0.00008 2.08949 A45 2.11095 0.00000 0.00000 0.00003 0.00003 2.11098 A46 2.13384 0.00000 0.00000 -0.00005 -0.00005 2.13379 A47 2.07240 -0.00000 0.00000 0.00004 0.00004 2.07245 A48 2.07693 -0.00000 0.00000 0.00001 0.00001 2.07695 A49 2.07786 -0.00000 0.00000 -0.00025 -0.00025 2.07762 A50 2.07843 0.00000 0.00000 0.00023 0.00023 2.07865 A51 2.12689 0.00000 0.00000 0.00002 0.00002 2.12691 A52 2.11951 -0.00000 0.00000 -0.00026 -0.00026 2.11925 A53 2.08674 0.00000 0.00000 0.00013 0.00013 2.08687 A54 2.07694 0.00000 0.00000 0.00013 0.00013 2.07707 A55 2.09429 0.00000 0.00000 0.00020 0.00020 2.09449 A56 2.07845 -0.00000 0.00000 -0.00012 -0.00012 2.07833 A57 2.11042 -0.00000 0.00000 -0.00008 -0.00008 2.11035 A58 1.88343 -0.00000 0.00000 -0.00105 -0.00105 1.88238 A59 1.62380 -0.00000 0.00000 0.00030 0.00031 1.62411 A60 1.81691 0.00000 0.00000 0.00478 0.00478 1.82170 A61 3.14717 -0.00001 0.00000 0.00726 0.00727 3.15444 A62 3.13207 0.00002 0.00000 0.00812 0.00813 3.14020 D1 -3.14003 0.00000 0.00000 0.00050 0.00050 -3.13953 D2 -1.06677 0.00000 0.00000 0.00053 0.00053 -1.06624 D3 1.06979 0.00000 0.00000 0.00049 0.00049 1.07029 D4 -0.00040 -0.00000 0.00000 -0.00171 -0.00171 -0.00211 D5 3.13541 -0.00000 0.00000 -0.00160 -0.00160 3.13381 D6 3.14109 0.00000 0.00000 0.00013 0.00013 3.14122 D7 -0.00014 0.00000 0.00000 0.00045 0.00045 0.00031 D8 0.00547 0.00000 0.00000 0.00002 0.00002 0.00549 D9 -3.13575 0.00000 0.00000 0.00033 0.00033 -3.13542 D10 -3.13755 0.00000 0.00000 0.00031 0.00031 -3.13724 D11 -0.00282 0.00000 0.00000 0.00013 0.00013 -0.00269 D12 -0.00145 0.00000 0.00000 0.00042 0.00042 -0.00103 D13 3.13329 0.00000 0.00000 0.00023 0.00023 3.13352 D14 -0.00233 -0.00000 0.00000 -0.00042 -0.00042 -0.00275 D15 -3.13507 0.00000 0.00000 0.00005 0.00005 -3.13502 D16 3.13890 -0.00000 0.00000 -0.00073 -0.00073 3.13817 D17 0.00616 0.00000 0.00000 -0.00026 -0.00026 0.00590 D18 3.13666 0.00000 0.00000 0.00048 0.00048 3.13715 D19 -0.00476 0.00000 0.00000 0.00037 0.00037 -0.00439 D20 -0.01388 0.00000 0.00000 0.00001 0.00001 -0.01387 D21 3.12789 -0.00000 0.00000 -0.00011 -0.00011 3.12778 D22 -1.18034 -0.00001 0.00000 -0.01520 -0.01520 -1.19554 D23 2.99627 -0.00000 0.00000 -0.01552 -0.01552 2.98076 D24 0.94418 0.00000 0.00000 -0.01534 -0.01534 0.92884 D25 1.96108 -0.00001 0.00000 -0.01509 -0.01509 1.94599 D26 -0.14550 -0.00000 0.00000 -0.01540 -0.01540 -0.16090 D27 -2.19759 0.00000 0.00000 -0.01523 -0.01523 -2.21282 D28 0.00889 0.00000 0.00000 0.00008 0.00008 0.00897 D29 -3.13167 -0.00000 0.00000 -0.00009 -0.00009 -3.13177 D30 -3.13253 -0.00000 0.00000 -0.00004 -0.00004 -3.13256 D31 0.01009 -0.00000 0.00000 -0.00020 -0.00020 0.00989 D32 -3.08496 -0.00000 0.00000 -0.01165 -0.01165 -3.09661 D33 0.91902 -0.00001 0.00000 -0.01334 -0.01334 0.90568 D34 -1.02479 -0.00000 0.00000 -0.01967 -0.01968 -1.04446 D35 -1.00060 -0.00000 0.00000 -0.01069 -0.01068 -1.01128 D36 3.00338 -0.00001 0.00000 -0.01237 -0.01237 2.99101 D37 1.05957 -0.00000 0.00000 -0.01871 -0.01871 1.04086 D38 1.05463 -0.00000 0.00000 -0.00997 -0.00997 1.04466 D39 -1.22458 -0.00000 0.00000 -0.01166 -0.01165 -1.23624 D40 3.11480 -0.00000 0.00000 -0.01799 -0.01799 3.09681 D41 0.93546 0.00000 0.00000 -0.00190 -0.00190 0.93356 D42 3.09899 -0.00001 0.00000 -0.00417 -0.00417 3.09482 D43 0.51265 -0.00000 0.00000 0.02058 0.02057 0.53323 D44 -2.71139 -0.00000 0.00000 0.01923 0.01923 -2.69216 D45 2.78907 0.00000 0.00000 0.02182 0.02182 2.81089 D46 -0.43496 0.00000 0.00000 0.02048 0.02048 -0.41449 D47 -1.55440 0.00001 0.00000 0.02970 0.02971 -1.52470 D48 1.50474 0.00001 0.00000 0.02836 0.02836 1.53311 D49 0.61038 -0.00001 0.00000 0.08730 0.08726 0.69763 D50 2.81816 -0.00000 0.00000 0.08134 0.08138 2.89954 D51 -1.42824 -0.00000 0.00000 0.08468 0.08468 -1.34356 D52 3.05682 -0.00000 0.00000 -0.00207 -0.00207 3.05476 D53 -0.08910 -0.00000 0.00000 -0.00007 -0.00007 -0.08917 D54 -0.00480 -0.00000 0.00000 -0.00080 -0.00080 -0.00560 D55 3.13247 0.00000 0.00000 0.00119 0.00119 3.13366 D56 -3.06072 0.00000 0.00000 0.00186 0.00186 -3.05886 D57 0.08398 0.00000 0.00000 0.00205 0.00205 0.08603 D58 0.00387 0.00000 0.00000 0.00055 0.00055 0.00443 D59 -3.13462 0.00000 0.00000 0.00075 0.00075 -3.13387 D60 0.00267 0.00000 0.00000 0.00032 0.00032 0.00299 D61 3.13843 0.00000 0.00000 0.00169 0.00169 3.14012 D62 -3.13465 -0.00000 0.00000 -0.00165 -0.00165 -3.13630 D63 0.00111 -0.00000 0.00000 -0.00028 -0.00028 0.00083 D64 0.00061 0.00000 0.00000 0.00046 0.00046 0.00106 D65 3.13594 0.00000 0.00000 0.00085 0.00085 3.13679 D66 -3.13523 -0.00000 0.00000 -0.00090 -0.00090 -3.13612 D67 0.00010 -0.00000 0.00000 -0.00050 -0.00050 -0.00039 D68 -0.00151 -0.00000 0.00000 -0.00070 -0.00070 -0.00221 D69 3.13408 -0.00000 0.00000 -0.00118 -0.00118 3.13290 D70 -3.13684 -0.00000 0.00000 -0.00110 -0.00110 -3.13794 D71 -0.00125 -0.00000 0.00000 -0.00158 -0.00158 -0.00283 D72 -3.13967 -0.00000 0.00000 -0.00013 -0.00013 -3.13980 D73 0.00305 -0.00000 0.00000 0.00014 0.00014 0.00319 D74 -0.00431 -0.00000 0.00000 0.00027 0.00027 -0.00405 D75 3.13840 -0.00000 0.00000 0.00054 0.00054 3.13894 D76 -0.00083 0.00000 0.00000 0.00018 0.00018 -0.00065 D77 3.13765 -0.00000 0.00000 -0.00002 -0.00002 3.13763 D78 -3.13635 0.00000 0.00000 0.00067 0.00067 -3.13568 D79 0.00214 -0.00000 0.00000 0.00047 0.00047 0.00261 D80 -2.11836 0.00000 0.00000 0.00299 0.00299 -2.11537 D81 -0.00591 -0.00000 0.00000 -0.00047 -0.00047 -0.00637 D82 -3.14051 -0.00000 0.00000 -0.00028 -0.00028 -3.14080 D83 3.13467 -0.00000 0.00000 -0.00030 -0.00030 3.13437 D84 0.00006 -0.00000 0.00000 -0.00011 -0.00011 -0.00005 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.126027 0.001800 NO RMS Displacement 0.020189 0.001200 NO Predicted change in Energy=-4.863228D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976135 -0.999061 -0.707330 2 8 0 -6.257110 -0.375619 0.360104 3 6 0 -4.927616 -0.106861 0.171817 4 6 0 -4.215768 -0.403769 -1.000463 5 6 0 -2.855444 -0.082611 -1.082126 6 6 0 -2.179330 0.533931 -0.021591 7 6 0 -0.700654 0.873280 -0.118354 8 6 0 0.176619 -0.365633 -0.141234 9 6 0 1.625729 -0.193793 -0.174436 10 6 0 2.295663 0.914651 0.417370 11 6 0 3.676890 0.998218 0.457122 12 6 0 4.453756 -0.033690 -0.103086 13 6 0 3.830295 -1.145628 -0.702533 14 6 0 2.449231 -1.213530 -0.732237 15 1 0 1.972185 -2.074957 -1.200957 16 1 0 4.438369 -1.933683 -1.139731 17 7 0 5.881400 0.050797 -0.069785 18 8 0 6.553542 -0.870175 -0.571809 19 8 0 6.417426 1.042025 0.461475 20 1 0 4.169766 1.853588 0.912334 21 1 0 1.715497 1.726405 0.852185 22 1 0 -0.160267 -1.071066 -0.913204 23 1 0 -0.444879 1.491653 0.756444 24 6 0 -2.912535 0.830053 1.138584 25 6 0 -4.266820 0.514004 1.243299 26 1 0 -4.828191 0.748357 2.147625 27 1 0 -2.416753 1.318648 1.978785 28 1 0 -2.318702 -0.314336 -2.002117 29 1 0 -4.701389 -0.879098 -1.849224 30 1 0 -8.001930 -1.115688 -0.346039 31 1 0 -6.972716 -0.368597 -1.608376 32 1 0 -6.555318 -1.986814 -0.945098 33 8 0 -0.433545 1.659445 -1.317497 34 1 0 -1.028543 2.422002 -1.310765 35 1 0 -0.065901 -0.991082 0.972026 36 8 0 -0.302215 -1.646487 2.138920 37 1 0 -1.256088 -1.563742 2.271734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430067 0.000000 3 C 2.401115 1.369394 0.000000 4 C 2.839001 2.453368 1.403254 0.000000 5 C 4.237977 3.706375 2.422160 1.400105 0.000000 6 C 5.082287 4.195386 2.828620 2.446334 1.400710 7 C 6.575273 5.715144 4.348802 3.842524 2.546704 8 C 7.203026 6.453240 5.120368 4.475800 3.187285 9 C 8.655894 7.903034 6.563061 5.903346 4.573529 10 C 9.533808 8.649740 7.299284 6.793174 5.456824 11 C 10.901010 10.029018 8.679868 8.147648 6.797710 12 C 11.486491 10.726329 9.385684 8.723697 7.374640 13 C 10.807426 10.172407 8.862535 8.085682 6.780354 14 C 9.427839 8.814515 7.513980 6.719365 5.435161 15 H 9.026276 8.546693 7.305146 6.412786 5.223942 16 H 11.460864 10.911936 9.632191 8.789432 7.525257 17 N 12.916071 12.153603 10.812865 10.150152 8.796310 18 O 13.530970 12.854021 11.530508 10.787925 9.455670 19 O 13.598515 12.753974 11.406744 10.830161 9.467503 20 H 11.618607 10.676800 9.335635 8.892223 7.555151 21 H 9.241468 8.259729 6.924934 6.568855 5.282765 22 H 6.819357 6.267093 4.983430 4.110959 2.875684 23 H 7.141680 6.117664 4.794993 4.571536 3.416060 24 C 4.823474 3.639486 2.423426 2.792177 2.401618 25 C 3.665339 2.352173 1.403638 2.424744 2.784876 26 H 3.977172 2.549581 2.155249 3.407772 3.874730 27 H 5.777106 4.498779 3.406118 3.883181 3.394871 28 H 4.882316 4.592919 3.402274 2.147130 1.090033 29 H 2.548094 2.748616 2.175347 1.087272 2.151823 30 H 1.093796 2.022557 3.276785 3.907701 5.300509 31 H 1.099718 2.094530 2.723973 2.823395 4.160608 32 H 1.099671 2.094857 2.726011 2.825348 4.163392 33 O 7.088402 6.392945 5.053173 4.320020 2.992616 34 H 6.887790 6.160877 4.878111 4.270793 3.108525 35 H 7.111374 6.251745 5.005842 4.632175 3.581398 36 O 7.284334 6.343506 5.256831 5.168749 4.397707 37 H 6.473997 5.484176 4.473508 4.562073 4.000008 6 7 8 9 10 6 C 0.000000 7 C 1.520199 0.000000 8 C 2.524684 1.518235 0.000000 9 C 3.877038 2.560048 1.459641 0.000000 10 C 4.512561 3.044114 2.538014 1.423972 0.000000 11 C 5.894069 4.416976 3.803948 2.454998 1.384323 12 C 6.657828 5.233620 4.290169 2.833454 2.414041 13 C 6.276958 4.994673 3.777936 2.458656 2.802505 14 C 4.998222 3.827977 2.496594 1.424487 2.423703 15 H 5.043043 4.124100 2.696082 2.170842 3.414876 16 H 7.150755 5.944057 4.649547 3.445280 3.889571 17 N 8.075340 6.633421 5.720406 4.263978 3.720359 18 O 8.862128 7.474532 6.411327 4.989864 4.721611 19 O 8.625296 7.143650 6.425919 4.989187 4.123966 20 H 6.551697 5.073886 4.688302 3.441651 2.153799 21 H 4.165953 2.739992 2.780585 2.179259 1.088394 22 H 2.729030 2.168936 1.098665 2.122538 3.427111 23 H 2.128589 1.101398 2.154437 2.827487 2.821077 24 C 1.404024 2.544441 3.551123 4.834059 5.258578 25 C 2.440892 3.834151 4.736543 6.101891 6.626376 26 H 3.430443 4.710290 5.614978 6.923344 7.332853 27 H 2.161863 2.746150 3.749248 4.823432 4.980772 28 H 2.159043 2.752648 3.113221 4.348963 5.353195 29 H 3.420186 4.698150 5.193826 6.580803 7.570583 30 H 6.060460 7.570764 8.215424 9.673219 10.523569 31 H 5.129229 6.565149 7.298322 8.718945 9.573569 32 H 5.133837 6.568160 6.970896 8.410611 9.413537 33 O 2.448249 1.458542 2.420090 2.996946 3.318593 34 H 2.559511 1.981892 3.254402 3.895997 4.038429 35 H 2.789180 2.251153 1.299750 2.193549 3.084874 36 O 3.597998 3.406357 2.658754 3.343487 4.033873 37 H 3.242213 3.458338 3.051315 4.020619 4.711266 11 12 13 14 15 11 C 0.000000 12 C 1.407903 0.000000 13 C 2.442214 1.408704 0.000000 14 C 2.795273 2.409559 1.383051 0.000000 15 H 3.885827 3.395627 2.136504 1.090563 0.000000 16 H 3.424301 2.164449 1.087164 2.154377 2.470985 17 N 2.456644 1.430529 2.457404 3.717143 4.591333 18 O 3.581162 2.308356 2.740262 4.121772 4.778719 19 O 2.740889 2.309088 3.582455 4.717949 5.677976 20 H 1.087107 2.161839 3.423205 3.882276 4.972809 21 H 2.129177 3.392425 3.890771 3.419354 4.328006 22 H 4.569847 4.798088 3.996815 2.619642 2.374437 23 H 4.161977 5.202124 5.230773 4.232028 4.732264 24 C 6.626703 7.519977 7.263525 6.035292 6.145977 25 C 7.997191 8.840881 8.491402 7.210580 7.183473 26 H 8.675058 9.582894 9.310208 8.068673 8.088833 27 H 6.288928 7.305265 7.231026 6.118772 6.394536 28 H 6.611942 7.039266 6.339569 5.015409 4.706735 29 H 8.890394 9.358440 8.612524 7.245058 6.810794 30 H 11.895735 12.504954 11.837633 10.458752 10.056544 31 H 10.933827 11.530062 10.868734 9.500243 9.115312 32 H 10.750568 11.212644 10.422447 9.040198 8.531796 33 O 4.525723 5.312929 5.140715 4.111802 4.443746 34 H 5.224336 6.127359 6.058568 5.064258 5.407316 35 H 4.269768 4.743392 4.243627 3.046290 3.170242 36 O 5.065194 5.499725 5.040075 4.000182 4.063406 37 H 5.847283 6.370491 5.906977 4.782874 4.768928 16 17 18 19 20 16 H 0.000000 17 N 2.676805 0.000000 18 O 2.434655 1.245790 0.000000 19 O 3.916039 1.245830 2.177776 0.000000 20 H 4.315848 2.672883 3.912027 2.431848 0.000000 21 H 4.977751 4.583933 5.672448 4.767511 2.458298 22 H 4.684322 6.202554 6.725485 7.044213 5.534923 23 H 6.258955 6.540683 7.504691 6.883342 4.631441 24 C 8.177087 8.910707 9.768462 9.356900 7.159455 25 C 9.351487 10.243296 11.058517 10.725817 8.548684 26 H 10.191623 10.958962 11.813502 11.375115 9.149356 27 H 8.203383 8.640800 9.579283 8.967801 6.693706 28 H 7.001714 8.432609 9.003969 9.177632 7.436002 29 H 9.227714 10.771561 11.327195 11.517729 9.684583 30 H 12.492402 13.934987 14.559294 14.602248 12.591676 31 H 11.527445 12.952662 13.575188 13.622409 11.638170 32 H 10.995538 12.632893 13.161628 13.395685 11.542364 33 O 6.056213 6.634988 7.468227 7.105051 5.118623 34 H 6.992022 7.410126 8.298946 7.777379 5.682225 35 H 5.063246 6.127093 6.798167 6.813788 5.102606 36 O 5.771063 6.782053 7.412970 7.429367 5.809789 37 H 6.648443 7.683305 8.340090 8.303606 6.554845 21 22 23 24 25 21 H 0.000000 22 H 3.802753 0.000000 23 H 2.175202 3.071849 0.000000 24 C 4.722728 3.924165 2.583229 0.000000 25 C 6.116453 4.901706 3.974928 1.394610 0.000000 26 H 6.742003 5.870987 4.658465 2.166697 1.089892 27 H 4.302439 4.377905 2.326442 1.091083 2.147356 28 H 5.346628 2.533222 3.792422 3.395036 3.874795 29 H 7.433888 4.640557 5.525200 3.879200 3.419544 30 H 10.195177 7.862274 8.069865 5.647296 4.374122 31 H 9.269760 6.883763 7.187876 5.046545 4.029009 32 H 9.242543 6.460363 7.234116 5.054338 4.034897 33 O 3.054568 2.773774 2.080748 3.586867 4.750127 34 H 3.562579 3.621254 2.340848 3.476067 4.544242 35 H 3.251535 1.889284 2.520729 3.383431 4.470637 36 O 4.135608 3.109135 3.432130 3.734662 4.603037 37 H 4.655159 3.404024 3.505653 3.123796 3.799896 26 27 28 29 30 26 H 0.000000 27 H 2.483702 0.000000 28 H 4.964596 4.303932 0.000000 29 H 4.317347 4.970241 2.453473 0.000000 30 H 4.445857 6.521120 5.973596 3.634435 0.000000 31 H 4.467003 6.039149 4.670956 2.340416 1.791905 32 H 4.475383 6.050032 4.675830 2.341267 1.791764 33 O 5.670103 3.861959 2.813953 4.994139 8.119455 34 H 5.403598 3.737065 3.103228 4.967594 7.878711 35 H 5.204526 3.446001 3.791916 5.427683 8.045706 36 O 5.120529 3.645400 4.794689 5.987229 8.108168 37 H 4.256892 3.121079 4.577769 5.414899 7.249819 31 32 33 34 35 31 H 0.000000 32 H 1.797995 0.000000 33 O 6.852614 7.135124 0.000000 34 H 6.573371 7.079309 0.967244 0.000000 35 H 7.399329 6.839545 3.521700 4.217459 0.000000 36 O 7.756985 6.980565 4.784689 5.383353 1.359060 37 H 7.011666 6.213601 4.893678 5.363976 1.853031 36 37 36 O 0.000000 37 H 0.966623 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.987700 -1.031216 -0.403115 2 8 0 -6.260736 -0.095111 0.397086 3 6 0 -4.925085 0.069612 0.143827 4 6 0 -4.214220 -0.620908 -0.849639 5 6 0 -2.847143 -0.371224 -1.020079 6 6 0 -2.163193 0.556822 -0.224510 7 6 0 -0.677342 0.816343 -0.413985 8 6 0 0.174031 -0.372172 -0.004554 9 6 0 1.626543 -0.248015 -0.077674 10 6 0 2.316705 0.983325 0.109876 11 6 0 3.699176 1.050505 0.134587 12 6 0 4.456936 -0.124219 -0.032786 13 6 0 3.813198 -1.362279 -0.225804 14 6 0 2.431170 -1.411318 -0.246387 15 1 0 1.938434 -2.372029 -0.399919 16 1 0 4.406720 -2.262854 -0.362272 17 7 0 5.885862 -0.059203 -0.013926 18 8 0 6.540965 -1.107949 -0.165466 19 8 0 6.439981 1.043753 0.154988 20 1 0 4.207674 2.000644 0.277653 21 1 0 1.751590 1.904870 0.236367 22 1 0 -0.173940 -1.291821 -0.494682 23 1 0 -0.412747 1.690552 0.201505 24 6 0 -2.895371 1.242874 0.757596 25 6 0 -4.256409 1.005721 0.948048 26 1 0 -4.816908 1.543620 1.712489 27 1 0 -2.393367 1.978966 1.387377 28 1 0 -2.311141 -0.911533 -1.800426 29 1 0 -4.705748 -1.347620 -1.491862 30 1 0 -8.017344 -0.999561 -0.035392 31 1 0 -6.967028 -0.744774 -1.464673 32 1 0 -6.586465 -2.048390 -0.286309 33 8 0 -0.388433 1.143096 -1.805785 34 1 0 -0.967444 1.873126 -2.065332 35 1 0 -0.086553 -0.577447 1.252150 36 8 0 -0.341803 -0.792767 2.569545 37 1 0 -1.294343 -0.652613 2.655475 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0565736 0.0960131 0.0956402 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4621840383 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.53D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998235 0.059390 -0.000201 -0.000037 Ang= 6.81 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2860 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2762 621. Error on total polarization charges = 0.02718 SCF Done: E(RB3LYP) = -1012.24868133 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0062 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 0.000010743 0.000006848 0.000011232 2 8 -0.000007829 0.000001379 0.000001507 3 6 -0.000014738 0.000004943 0.000054999 4 6 -0.000001972 -0.000013520 0.000000484 5 6 -0.000004226 -0.000005963 0.000036045 6 6 0.000030326 0.000069845 -0.000025262 7 6 -0.000044218 0.000158734 -0.000132229 8 6 -0.000014742 0.000140793 -0.000128714 9 6 0.000066622 0.000096692 0.000005365 10 6 -0.000048340 0.000052659 0.000020129 11 6 -0.000008985 -0.000003231 0.000026434 12 6 0.000011878 -0.000005522 -0.000014826 13 6 0.000002590 0.000012206 -0.000014835 14 6 -0.000002177 -0.000062368 0.000072413 15 1 0.000006622 -0.000004292 -0.000002552 16 1 -0.000006794 0.000000026 0.000010805 17 7 -0.000033088 -0.000011778 -0.000009358 18 8 0.000029389 -0.000025859 0.000005847 19 8 0.000016199 0.000033026 -0.000001582 20 1 -0.000011364 0.000006856 -0.000002527 21 1 0.000001603 -0.000015096 -0.000008964 22 1 0.000024724 -0.000011981 0.000033124 23 1 -0.000024669 0.000013627 0.000051838 24 6 0.000003684 0.000015048 0.000000427 25 6 0.000002204 0.000006672 -0.000019994 26 1 0.000003449 0.000008835 -0.000006708 27 1 -0.000002893 -0.000007213 -0.000013393 28 1 -0.000002822 0.000011794 0.000031893 29 1 -0.000002196 -0.000011752 -0.000000529 30 1 -0.000000777 -0.000000761 0.000005203 31 1 -0.000000622 -0.000005250 -0.000005285 32 1 0.000012130 -0.000001467 0.000011676 33 8 0.000018530 -0.000178040 0.000114444 34 1 0.000059886 -0.000037553 -0.000049013 35 1 -0.000051614 -0.000139715 -0.000044692 36 8 -0.000052140 -0.000150982 -0.000006657 37 1 0.000035627 0.000052358 -0.000006746 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178040 RMS 0.000046716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334161 RMS 0.000071398 Search for a saddle point. Step number 61 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06058 0.00016 0.00101 0.00187 0.00370 Eigenvalues --- 0.00426 0.00597 0.00746 0.01360 0.01449 Eigenvalues --- 0.01642 0.01704 0.01751 0.01800 0.01838 Eigenvalues --- 0.01996 0.02034 0.02086 0.02150 0.02291 Eigenvalues --- 0.02298 0.02396 0.02456 0.02505 0.02724 Eigenvalues --- 0.02789 0.02809 0.02856 0.03223 0.04245 Eigenvalues --- 0.04272 0.05021 0.05377 0.06453 0.06558 Eigenvalues --- 0.07607 0.07884 0.08309 0.08406 0.09644 Eigenvalues --- 0.10786 0.10797 0.11080 0.11345 0.11398 Eigenvalues --- 0.11733 0.11756 0.12333 0.12454 0.12554 Eigenvalues --- 0.12845 0.15072 0.15934 0.16821 0.17320 Eigenvalues --- 0.17801 0.18074 0.18097 0.18413 0.18843 Eigenvalues --- 0.19421 0.19781 0.21019 0.21735 0.21885 Eigenvalues --- 0.22144 0.24117 0.25577 0.27967 0.29323 Eigenvalues --- 0.32089 0.32676 0.32994 0.33155 0.33921 Eigenvalues --- 0.34038 0.34274 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36511 Eigenvalues --- 0.36713 0.36787 0.37426 0.39415 0.40389 Eigenvalues --- 0.41126 0.41960 0.44199 0.44874 0.45251 Eigenvalues --- 0.45915 0.46421 0.49082 0.49872 0.50499 Eigenvalues --- 0.51795 0.52328 0.52351 0.52578 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.82427 -0.52276 0.06522 0.05492 0.05468 D39 D33 D35 R16 R17 1 0.05114 0.05093 -0.04984 -0.04659 0.04634 RFO step: Lambda0=8.757508607D-12 Lambda=-3.58642745D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01868268 RMS(Int)= 0.00062539 Iteration 2 RMS(Cart)= 0.00069077 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000382 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 -0.00003 0.00000 0.00000 0.00000 2.70244 R2 2.06697 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07817 0.00000 0.00000 0.00002 0.00002 2.07819 R4 2.07808 0.00000 0.00000 0.00001 0.00001 2.07808 R5 2.58778 -0.00001 0.00000 -0.00006 -0.00006 2.58772 R6 2.65177 0.00005 0.00000 0.00014 0.00014 2.65190 R7 2.65249 -0.00006 0.00000 -0.00013 -0.00013 2.65237 R8 2.64581 0.00005 0.00000 -0.00003 -0.00003 2.64578 R9 2.05465 0.00001 0.00000 -0.00003 -0.00003 2.05462 R10 2.64696 -0.00004 0.00000 -0.00002 -0.00002 2.64694 R11 2.05986 -0.00003 0.00000 0.00003 0.00003 2.05989 R12 2.87276 -0.00003 0.00000 -0.00032 -0.00032 2.87244 R13 2.65322 -0.00000 0.00000 0.00003 0.00003 2.65325 R14 2.86905 0.00001 0.00000 -0.00032 -0.00032 2.86873 R15 2.08134 0.00003 0.00000 0.00003 0.00003 2.08137 R16 2.75625 -0.00018 0.00000 -0.00099 -0.00099 2.75525 R17 2.75832 0.00003 0.00000 0.00024 0.00024 2.75856 R18 2.07618 -0.00002 0.00000 0.00011 0.00011 2.07628 R19 2.45617 0.00008 0.00000 -0.00042 -0.00042 2.45575 R20 2.69092 -0.00000 0.00000 -0.00011 -0.00011 2.69080 R21 2.69189 0.00001 0.00000 0.00019 0.00019 2.69208 R22 2.61599 -0.00001 0.00000 0.00009 0.00009 2.61608 R23 2.05677 -0.00002 0.00000 -0.00016 -0.00016 2.05661 R24 2.66055 0.00003 0.00000 -0.00008 -0.00008 2.66047 R25 2.05434 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66206 0.00002 0.00000 0.00009 0.00009 2.66215 R27 2.70331 0.00001 0.00000 -0.00003 -0.00003 2.70327 R28 2.61359 0.00001 0.00000 -0.00007 -0.00007 2.61352 R29 2.05444 -0.00001 0.00000 -0.00002 -0.00002 2.05442 R30 2.06086 0.00000 0.00000 0.00003 0.00003 2.06089 R31 2.35420 0.00003 0.00000 0.00006 0.00006 2.35426 R32 2.35428 0.00003 0.00000 0.00002 0.00002 2.35430 R33 3.93204 0.00002 0.00000 -0.00017 -0.00017 3.93187 R34 2.63543 -0.00004 0.00000 0.00000 0.00000 2.63543 R35 2.06185 -0.00001 0.00000 0.00004 0.00004 2.06189 R36 2.05960 -0.00000 0.00000 -0.00001 -0.00001 2.05959 R37 1.82783 -0.00007 0.00000 -0.00003 -0.00003 1.82780 R38 2.56825 0.00004 0.00000 0.00152 0.00152 2.56977 R39 1.82665 -0.00003 0.00000 -0.00005 -0.00005 1.82661 A1 1.84571 -0.00000 0.00000 -0.00005 -0.00005 1.84566 A2 1.93915 0.00002 0.00000 0.00009 0.00009 1.93924 A3 1.93967 -0.00003 0.00000 -0.00007 -0.00007 1.93961 A4 1.91206 0.00000 0.00000 -0.00003 -0.00003 1.91204 A5 1.91190 0.00001 0.00000 0.00004 0.00004 1.91194 A6 1.91410 0.00000 0.00000 0.00001 0.00001 1.91412 A7 2.06130 -0.00002 0.00000 0.00007 0.00007 2.06137 A8 2.17225 0.00003 0.00000 -0.00002 -0.00002 2.17223 A9 2.02518 -0.00001 0.00000 0.00003 0.00003 2.02521 A10 2.08574 -0.00001 0.00000 -0.00001 -0.00001 2.08573 A11 2.08640 0.00001 0.00000 0.00015 0.00015 2.08655 A12 2.11539 -0.00001 0.00000 -0.00016 -0.00016 2.11523 A13 2.08140 -0.00000 0.00000 0.00001 0.00001 2.08141 A14 2.12443 -0.00002 0.00000 -0.00013 -0.00013 2.12431 A15 2.07018 0.00003 0.00000 -0.00009 -0.00009 2.07008 A16 2.08854 -0.00001 0.00000 0.00022 0.00022 2.08876 A17 2.11715 0.00025 0.00000 0.00132 0.00132 2.11847 A18 2.05602 -0.00002 0.00000 -0.00007 -0.00007 2.05595 A19 2.11002 -0.00023 0.00000 -0.00125 -0.00125 2.10877 A20 1.96150 0.00015 0.00000 0.00175 0.00175 1.96326 A21 1.87618 -0.00020 0.00000 -0.00149 -0.00149 1.87469 A22 1.92921 0.00021 0.00000 0.00135 0.00135 1.93056 A23 1.91339 0.00006 0.00000 -0.00028 -0.00028 1.91311 A24 1.89825 -0.00033 0.00000 -0.00184 -0.00184 1.89641 A25 2.06909 -0.00030 0.00000 -0.00165 -0.00167 2.06742 A26 1.93624 0.00008 0.00000 0.00028 0.00028 1.93652 A27 1.84622 0.00023 0.00000 0.00446 0.00446 1.85067 A28 1.94339 0.00014 0.00000 -0.00045 -0.00044 1.94295 A29 1.83525 0.00004 0.00000 0.00401 0.00401 1.83925 A30 1.80867 -0.00018 0.00000 -0.00691 -0.00691 1.80176 A31 2.15228 -0.00013 0.00000 0.00078 0.00078 2.15306 A32 2.09274 0.00010 0.00000 -0.00067 -0.00067 2.09207 A33 2.03533 0.00003 0.00000 -0.00004 -0.00004 2.03529 A34 2.12744 -0.00001 0.00000 -0.00006 -0.00006 2.12738 A35 2.08957 -0.00000 0.00000 0.00024 0.00024 2.08981 A36 2.06617 0.00001 0.00000 -0.00018 -0.00018 2.06599 A37 2.08850 -0.00000 0.00000 0.00014 0.00014 2.08864 A38 2.10818 -0.00001 0.00000 -0.00009 -0.00009 2.10809 A39 2.08650 0.00001 0.00000 -0.00005 -0.00005 2.08644 A40 2.09861 -0.00000 0.00000 -0.00008 -0.00008 2.09853 A41 2.09223 -0.00001 0.00000 -0.00015 -0.00015 2.09208 A42 2.09233 0.00001 0.00000 0.00023 0.00023 2.09256 A43 2.08270 0.00001 0.00000 -0.00002 -0.00002 2.08268 A44 2.08949 -0.00000 0.00000 0.00005 0.00005 2.08955 A45 2.11098 -0.00001 0.00000 -0.00003 -0.00003 2.11094 A46 2.13379 -0.00003 0.00000 0.00006 0.00006 2.13385 A47 2.07245 0.00002 0.00000 -0.00003 -0.00003 2.07241 A48 2.07695 0.00001 0.00000 -0.00003 -0.00003 2.07692 A49 2.07762 0.00002 0.00000 0.00020 0.00020 2.07782 A50 2.07865 -0.00001 0.00000 -0.00017 -0.00017 2.07848 A51 2.12691 -0.00001 0.00000 -0.00004 -0.00004 2.12688 A52 2.11925 0.00005 0.00000 0.00023 0.00023 2.11948 A53 2.08687 -0.00003 0.00000 -0.00011 -0.00011 2.08677 A54 2.07707 -0.00002 0.00000 -0.00012 -0.00012 2.07694 A55 2.09449 -0.00001 0.00000 -0.00017 -0.00017 2.09432 A56 2.07833 0.00001 0.00000 0.00010 0.00010 2.07842 A57 2.11035 0.00000 0.00000 0.00008 0.00008 2.11042 A58 1.88238 0.00004 0.00000 0.00115 0.00115 1.88353 A59 1.62411 0.00005 0.00000 0.00052 0.00052 1.62463 A60 1.82170 -0.00006 0.00000 -0.00503 -0.00503 1.81666 A61 3.15444 -0.00011 0.00000 -0.00837 -0.00836 3.14607 A62 3.14020 -0.00024 0.00000 -0.00703 -0.00703 3.13317 D1 -3.13953 -0.00001 0.00000 -0.00122 -0.00122 -3.14075 D2 -1.06624 0.00000 0.00000 -0.00123 -0.00123 -1.06748 D3 1.07029 0.00000 0.00000 -0.00120 -0.00120 1.06908 D4 -0.00211 0.00003 0.00000 0.00234 0.00234 0.00024 D5 3.13381 0.00004 0.00000 0.00217 0.00217 3.13598 D6 3.14122 0.00002 0.00000 -0.00005 -0.00005 3.14117 D7 0.00031 0.00001 0.00000 -0.00040 -0.00040 -0.00009 D8 0.00549 0.00001 0.00000 0.00012 0.00012 0.00561 D9 -3.13542 -0.00000 0.00000 -0.00023 -0.00023 -3.13564 D10 -3.13724 -0.00003 0.00000 -0.00037 -0.00037 -3.13761 D11 -0.00269 -0.00001 0.00000 -0.00020 -0.00020 -0.00289 D12 -0.00103 -0.00002 0.00000 -0.00053 -0.00053 -0.00156 D13 3.13352 -0.00000 0.00000 -0.00036 -0.00036 3.13316 D14 -0.00275 0.00002 0.00000 0.00035 0.00035 -0.00241 D15 -3.13502 -0.00001 0.00000 -0.00027 -0.00027 -3.13529 D16 3.13817 0.00003 0.00000 0.00069 0.00069 3.13886 D17 0.00590 -0.00001 0.00000 0.00007 0.00007 0.00597 D18 3.13715 -0.00006 0.00000 -0.00170 -0.00170 3.13544 D19 -0.00439 -0.00002 0.00000 -0.00040 -0.00040 -0.00479 D20 -0.01387 -0.00003 0.00000 -0.00108 -0.00108 -0.01495 D21 3.12778 0.00001 0.00000 0.00023 0.00023 3.12801 D22 -1.19554 0.00013 0.00000 0.00998 0.00998 -1.18557 D23 2.98076 0.00009 0.00000 0.01025 0.01025 2.99101 D24 0.92884 -0.00005 0.00000 0.00980 0.00980 0.93864 D25 1.94599 0.00009 0.00000 0.00863 0.00863 1.95462 D26 -0.16090 0.00005 0.00000 0.00891 0.00891 -0.15199 D27 -2.21282 -0.00009 0.00000 0.00846 0.00846 -2.20436 D28 0.00897 0.00001 0.00000 -0.00002 -0.00002 0.00895 D29 -3.13177 -0.00001 0.00000 0.00027 0.00027 -3.13150 D30 -3.13256 0.00004 0.00000 0.00128 0.00128 -3.13128 D31 0.00989 0.00003 0.00000 0.00157 0.00156 0.01145 D32 -3.09661 0.00015 0.00000 0.01239 0.01239 -3.08422 D33 0.90568 0.00015 0.00000 0.01437 0.01437 0.92005 D34 -1.04446 0.00020 0.00000 0.01995 0.01995 -1.02451 D35 -1.01128 0.00005 0.00000 0.01145 0.01145 -0.99984 D36 2.99101 0.00004 0.00000 0.01343 0.01343 3.00443 D37 1.04086 0.00009 0.00000 0.01901 0.01901 1.05987 D38 1.04466 0.00002 0.00000 0.01080 0.01080 1.05546 D39 -1.23624 0.00002 0.00000 0.01278 0.01278 -1.22346 D40 3.09681 0.00007 0.00000 0.01836 0.01836 3.11517 D41 0.93356 -0.00005 0.00000 0.00049 0.00049 0.93405 D42 3.09482 0.00005 0.00000 0.00234 0.00233 3.09716 D43 0.53323 0.00003 0.00000 -0.01478 -0.01478 0.51845 D44 -2.69216 0.00002 0.00000 -0.01360 -0.01360 -2.70576 D45 2.81089 0.00000 0.00000 -0.01644 -0.01644 2.79445 D46 -0.41449 -0.00001 0.00000 -0.01527 -0.01527 -0.42976 D47 -1.52470 -0.00012 0.00000 -0.02256 -0.02256 -1.54726 D48 1.53311 -0.00013 0.00000 -0.02139 -0.02138 1.51172 D49 0.69763 0.00004 0.00000 -0.10152 -0.10155 0.59608 D50 2.89954 -0.00009 0.00000 -0.09626 -0.09623 2.80331 D51 -1.34356 -0.00003 0.00000 -0.09851 -0.09851 -1.44206 D52 3.05476 0.00001 0.00000 0.00198 0.00198 3.05673 D53 -0.08917 0.00000 0.00000 0.00047 0.00047 -0.08870 D54 -0.00560 0.00002 0.00000 0.00086 0.00086 -0.00474 D55 3.13366 0.00001 0.00000 -0.00064 -0.00064 3.13302 D56 -3.05886 -0.00000 0.00000 -0.00188 -0.00188 -3.06074 D57 0.08603 0.00001 0.00000 -0.00191 -0.00190 0.08413 D58 0.00443 -0.00002 0.00000 -0.00074 -0.00074 0.00369 D59 -3.13387 -0.00001 0.00000 -0.00076 -0.00076 -3.13463 D60 0.00299 -0.00000 0.00000 -0.00027 -0.00027 0.00272 D61 3.14012 -0.00001 0.00000 -0.00136 -0.00136 3.13876 D62 -3.13630 0.00001 0.00000 0.00122 0.00122 -3.13509 D63 0.00083 -0.00000 0.00000 0.00013 0.00013 0.00095 D64 0.00106 -0.00001 0.00000 -0.00050 -0.00050 0.00056 D65 3.13679 -0.00001 0.00000 -0.00082 -0.00082 3.13597 D66 -3.13612 -0.00000 0.00000 0.00058 0.00058 -3.13554 D67 -0.00039 -0.00000 0.00000 0.00025 0.00025 -0.00014 D68 -0.00221 0.00001 0.00000 0.00062 0.00062 -0.00159 D69 3.13290 0.00001 0.00000 0.00098 0.00098 3.13388 D70 -3.13794 0.00001 0.00000 0.00095 0.00095 -3.13699 D71 -0.00283 0.00001 0.00000 0.00131 0.00131 -0.00152 D72 -3.13980 -0.00002 0.00000 0.00089 0.00089 -3.13891 D73 0.00319 -0.00002 0.00000 0.00066 0.00066 0.00385 D74 -0.00405 -0.00001 0.00000 0.00057 0.00057 -0.00348 D75 3.13894 -0.00002 0.00000 0.00034 0.00034 3.13928 D76 -0.00065 0.00001 0.00000 0.00002 0.00002 -0.00063 D77 3.13763 -0.00000 0.00000 0.00004 0.00004 3.13768 D78 -3.13568 0.00001 0.00000 -0.00035 -0.00035 -3.13603 D79 0.00261 -0.00000 0.00000 -0.00033 -0.00033 0.00228 D80 -2.11537 -0.00002 0.00000 -0.00158 -0.00157 -2.11694 D81 -0.00637 0.00002 0.00000 0.00048 0.00048 -0.00589 D82 -3.14080 -0.00001 0.00000 0.00031 0.00031 -3.14049 D83 3.13437 0.00003 0.00000 0.00020 0.00020 3.13456 D84 -0.00005 0.00001 0.00000 0.00003 0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.107171 0.001800 NO RMS Displacement 0.018541 0.001200 NO Predicted change in Energy=-1.854162D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976992 -0.999356 -0.688996 2 8 0 -6.254624 -0.369118 0.372172 3 6 0 -4.925537 -0.102393 0.178433 4 6 0 -4.217694 -0.405217 -0.994846 5 6 0 -2.857382 -0.085672 -1.082543 6 6 0 -2.177209 0.534702 -0.026864 7 6 0 -0.698273 0.871092 -0.127268 8 6 0 0.178109 -0.368032 -0.159670 9 6 0 1.627369 -0.194555 -0.181364 10 6 0 2.292085 0.915616 0.412940 11 6 0 3.672976 1.000995 0.461215 12 6 0 4.454769 -0.030801 -0.092199 13 6 0 3.836525 -1.144942 -0.693069 14 6 0 2.455801 -1.214609 -0.731484 15 1 0 1.982843 -2.077748 -1.201226 16 1 0 4.448317 -1.933437 -1.124220 17 7 0 5.882020 0.056386 -0.050794 18 8 0 6.558978 -0.863904 -0.547643 19 8 0 6.412954 1.049526 0.482034 20 1 0 4.161831 1.858305 0.917107 21 1 0 1.708400 1.727984 0.841641 22 1 0 -0.152855 -1.062991 -0.943686 23 1 0 -0.439398 1.484165 0.750362 24 6 0 -2.906492 0.836732 1.134280 25 6 0 -4.260816 0.522849 1.244844 26 1 0 -4.819047 0.762113 2.149820 27 1 0 -2.407505 1.328653 1.970664 28 1 0 -2.323965 -0.322346 -2.003225 29 1 0 -4.706522 -0.884249 -1.839657 30 1 0 -8.001523 -1.114057 -0.323520 31 1 0 -6.976858 -0.374512 -1.593970 32 1 0 -6.556594 -1.988423 -0.922011 33 8 0 -0.431808 1.662213 -1.322651 34 1 0 -1.023743 2.427076 -1.311357 35 1 0 -0.075132 -1.015634 0.938172 36 8 0 -0.332894 -1.703200 2.082745 37 1 0 -1.271591 -1.542071 2.247661 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430068 0.000000 3 C 2.401134 1.369361 0.000000 4 C 2.839062 2.453390 1.403328 0.000000 5 C 4.238028 3.706452 2.422314 1.400088 0.000000 6 C 5.082289 4.195406 2.828664 2.446224 1.400698 7 C 6.575442 5.714945 4.348665 3.842913 2.547489 8 C 7.202377 6.454681 5.121726 4.474593 3.185220 9 C 8.656813 7.903333 6.563423 5.905158 4.575693 10 C 9.528755 8.642826 7.292832 6.789969 5.454912 11 C 10.897073 10.022094 8.673629 8.146177 6.797765 12 C 11.488230 10.724793 9.384482 8.727346 7.379116 13 C 10.814498 10.176833 8.866801 8.093745 6.788383 14 C 9.435345 8.820681 7.519915 6.727556 5.443130 15 H 9.039024 8.558672 7.316502 6.425466 5.235479 16 H 11.471688 10.919672 9.639438 8.800679 7.535862 17 N 12.918052 12.151464 10.811153 10.154237 8.801240 18 O 13.537385 12.856098 11.532613 10.795695 9.463593 19 O 13.596318 12.747240 11.400897 10.830887 9.469726 20 H 11.611166 10.665876 9.325784 8.887943 7.552947 21 H 9.231320 8.247908 6.913700 6.560627 5.276192 22 H 6.829185 6.280488 4.996038 4.118034 2.879045 23 H 7.140012 6.115107 4.792673 4.570671 3.416223 24 C 4.823332 3.639350 2.423250 2.791929 2.401571 25 C 3.665304 2.352112 1.403571 2.424743 2.785077 26 H 3.977232 2.549627 2.155244 3.407816 3.874924 27 H 5.776991 4.498658 3.405945 3.882954 3.394816 28 H 4.882233 4.592905 3.402380 2.147069 1.090048 29 H 2.548001 2.748485 2.175306 1.087258 2.151805 30 H 1.093798 2.022518 3.276754 3.907749 5.300555 31 H 1.099731 2.094604 2.724588 2.823629 4.161138 32 H 1.099674 2.094814 2.725516 2.825297 4.162980 33 O 7.094004 6.395616 5.055757 4.326043 2.999360 34 H 6.897025 6.165638 4.882795 4.280582 3.119053 35 H 7.091094 6.238947 4.993760 4.611940 3.562167 36 O 7.233393 6.306561 5.223155 5.123279 4.359871 37 H 6.439728 5.451962 4.439110 4.526125 3.965613 6 7 8 9 10 6 C 0.000000 7 C 1.520031 0.000000 8 C 2.525884 1.518065 0.000000 9 C 3.876919 2.558737 1.459766 0.000000 10 C 4.507008 3.039086 2.538608 1.423912 0.000000 11 C 5.888999 4.412595 3.804448 2.454945 1.384369 12 C 6.656365 5.231489 4.290466 2.833542 2.414139 13 C 6.279334 4.994889 3.777845 2.458750 2.802579 14 C 5.002136 3.829282 2.496306 1.424585 2.423709 15 H 5.050748 4.127641 2.695373 2.170920 3.414877 16 H 7.154964 5.945308 4.649250 3.445350 3.889640 17 N 8.073446 6.630976 5.720715 4.264045 3.720343 18 O 8.862746 7.473594 6.411856 4.990286 4.721841 19 O 8.620610 7.139512 6.426083 4.988954 4.123622 20 H 6.544192 5.068128 4.688931 3.441566 2.153787 21 H 4.156463 2.732238 2.781672 2.179281 1.088309 22 H 2.737005 2.169031 1.098721 2.122384 3.425354 23 H 2.127334 1.101412 2.154090 2.820946 2.810356 24 C 1.404041 2.543407 3.555352 4.832221 5.248977 25 C 2.441065 3.833495 4.740294 6.100775 6.617163 26 H 3.430594 4.709330 5.619835 6.921410 7.321784 27 H 2.161831 2.744478 3.755325 4.819916 4.968225 28 H 2.159183 2.754339 3.108240 4.352993 5.355215 29 H 3.420097 4.698889 5.191190 6.583599 7.569294 30 H 6.060449 7.570786 8.215217 9.673740 10.517620 31 H 5.130216 6.566840 7.297316 8.721271 9.571073 32 H 5.132880 6.567220 6.968720 8.410931 9.408223 33 O 2.448830 1.458017 2.417936 2.998388 3.315008 34 H 2.561540 1.982192 3.253223 3.895925 4.031430 35 H 2.784523 2.254596 1.299529 2.196825 3.099889 36 O 3.586105 3.412424 2.659365 3.353331 4.066566 37 H 3.210389 3.433997 3.045528 4.014963 4.701725 11 12 13 14 15 11 C 0.000000 12 C 1.407860 0.000000 13 C 2.442164 1.408752 0.000000 14 C 2.795164 2.409556 1.383014 0.000000 15 H 3.885732 3.395637 2.136466 1.090576 0.000000 16 H 3.424274 2.164518 1.087155 2.154316 2.470894 17 N 2.456484 1.430511 2.457591 3.717222 4.591470 18 O 3.581152 2.308503 2.740780 4.122238 4.779288 19 O 2.740487 2.308969 3.582533 4.717837 5.677947 20 H 1.087106 2.161766 3.423154 3.882163 4.972709 21 H 2.129036 3.392333 3.890753 3.419384 4.328074 22 H 4.568453 4.797984 3.998084 2.621661 2.378501 23 H 4.150744 5.192099 5.222951 4.226278 4.728971 24 C 6.615844 7.512990 7.261854 6.036826 6.152592 25 C 7.986723 8.834910 8.491406 7.213708 7.192333 26 H 8.661576 9.573872 9.307944 8.070487 8.096915 27 H 6.273599 7.293444 7.225100 6.117314 6.398407 28 H 6.617250 7.048990 6.351757 5.025895 4.719453 29 H 8.891801 9.365427 8.623589 7.255071 6.824928 30 H 11.890466 12.505446 11.843856 10.465762 10.069094 31 H 10.933196 11.534971 10.878164 9.509191 9.128610 32 H 10.746815 11.214767 10.429804 9.047561 8.544468 33 O 4.524227 5.315914 5.147345 4.118722 4.453380 34 H 5.218705 6.127120 6.063316 5.070045 5.417115 35 H 4.282825 4.748849 4.240133 3.038579 3.152835 36 O 5.097943 5.518063 5.039926 3.991920 4.035764 37 H 5.840147 6.367894 5.907492 4.782885 4.772118 16 17 18 19 20 16 H 0.000000 17 N 2.677153 0.000000 18 O 2.435412 1.245820 0.000000 19 O 3.916366 1.245842 2.177791 0.000000 20 H 4.315832 2.672600 3.911806 2.431247 0.000000 21 H 4.977727 4.583643 5.672398 4.766807 2.458049 22 H 4.686262 6.202417 6.726454 7.043099 5.532906 23 H 6.251705 6.529986 7.495032 6.871363 4.619426 24 C 8.177278 8.902319 9.762999 9.344665 7.145066 25 C 9.353866 10.235887 11.054593 10.713946 8.534158 26 H 10.191633 10.947766 11.805918 11.358783 9.131123 27 H 8.198893 8.626771 9.568020 8.949549 6.674332 28 H 7.016557 8.443555 9.017687 9.186528 7.439700 29 H 9.242496 10.779705 11.339365 11.522694 9.683442 30 H 12.502441 13.935461 14.564374 14.598190 12.582579 31 H 11.540604 12.958311 13.585034 13.624417 11.634492 32 H 11.006906 12.635639 13.169013 13.394389 11.535351 33 O 6.064956 6.637825 7.473486 7.105142 5.114342 34 H 6.999467 7.409369 8.301293 7.772924 5.672719 35 H 5.055434 6.133102 6.800153 6.824090 5.119749 36 O 5.761737 6.802447 7.424369 7.459641 5.851973 37 H 6.651323 7.681934 8.342149 8.299761 6.546374 21 22 23 24 25 21 H 0.000000 22 H 3.800159 0.000000 23 H 2.163519 3.072444 0.000000 24 C 4.709267 3.938199 2.579364 0.000000 25 C 6.102989 4.917306 3.971383 1.394612 0.000000 26 H 6.726947 5.888475 4.654157 2.166739 1.089886 27 H 4.286588 4.392818 2.320942 1.091106 2.147300 28 H 5.343884 2.526835 3.794380 3.395105 3.875009 29 H 7.427271 4.644416 5.525028 3.878941 3.419463 30 H 10.184175 7.873297 8.067820 5.647132 4.374027 31 H 9.262095 6.889405 7.189504 5.047608 4.030013 32 H 9.232133 6.470299 7.230200 5.053027 4.033899 33 O 3.044500 2.765532 2.080658 3.583572 4.748840 34 H 3.548061 3.615827 2.341202 3.472043 4.543005 35 H 3.273797 1.884058 2.533172 3.389147 4.470003 36 O 4.180938 3.098639 3.456281 3.738214 4.591943 37 H 4.642252 3.415521 3.477435 3.093740 3.768952 26 27 28 29 30 26 H 0.000000 27 H 2.483666 0.000000 28 H 4.964803 4.304018 0.000000 29 H 4.317302 4.970006 2.453378 0.000000 30 H 4.445849 6.520977 5.973515 3.634353 0.000000 31 H 4.468112 6.040395 4.671148 2.339791 1.791901 32 H 4.474446 6.048595 4.675466 2.341803 1.791795 33 O 5.667107 3.854940 2.825228 5.002493 8.124440 34 H 5.399647 3.727331 3.119068 4.980646 7.887006 35 H 5.208955 3.464345 3.766924 5.402164 8.026782 36 O 5.119359 3.675419 4.750396 5.931655 8.058850 37 H 4.231227 3.099691 4.545905 5.379373 7.217074 31 32 33 34 35 31 H 0.000000 32 H 1.798015 0.000000 33 O 6.859996 7.141474 0.000000 34 H 6.585465 7.089476 0.967228 0.000000 35 H 7.379472 6.812925 3.522698 4.220486 0.000000 36 O 7.708819 6.916961 4.788789 5.390397 1.359865 37 H 6.976489 6.178779 4.870297 5.336869 1.850246 36 37 36 O 0.000000 37 H 0.966598 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988881 -0.980928 -0.478316 2 8 0 -6.257667 -0.119282 0.398031 3 6 0 -4.922455 0.064518 0.156010 4 6 0 -4.216404 -0.536117 -0.897583 5 6 0 -2.849288 -0.275250 -1.049868 6 6 0 -2.160446 0.576295 -0.176756 7 6 0 -0.674324 0.847976 -0.344462 8 6 0 0.175762 -0.376619 -0.057685 9 6 0 1.628444 -0.242348 -0.108699 10 6 0 2.314080 0.968095 0.195037 11 6 0 3.696259 1.035939 0.233174 12 6 0 4.458290 -0.116565 -0.037215 13 6 0 3.819060 -1.333401 -0.345885 14 6 0 2.437339 -1.383571 -0.378407 15 1 0 1.948139 -2.327447 -0.621587 16 1 0 4.415780 -2.216483 -0.560355 17 7 0 5.886886 -0.049594 -0.005753 18 8 0 6.546235 -1.077965 -0.250249 19 8 0 6.436543 1.034782 0.266513 20 1 0 4.201287 1.970397 0.464552 21 1 0 1.745975 1.873125 0.401422 22 1 0 -0.166638 -1.239148 -0.645897 23 1 0 -0.406112 1.656082 0.354205 24 6 0 -2.887899 1.173541 0.865088 25 6 0 -4.249002 0.923762 1.038151 26 1 0 -4.805728 1.392792 1.849273 27 1 0 -2.382026 1.849375 1.556357 28 1 0 -2.317252 -0.745221 -1.877073 29 1 0 -4.711813 -1.201783 -1.600141 30 1 0 -8.017091 -0.980509 -0.105252 31 1 0 -6.971836 -0.602669 -1.510807 32 1 0 -6.588563 -2.004825 -0.452545 33 8 0 -0.386308 1.309295 -1.697254 34 1 0 -0.961965 2.064004 -1.883171 35 1 0 -0.095599 -0.723695 1.164885 36 8 0 -0.372517 -1.097666 2.442655 37 1 0 -1.308258 -0.882137 2.553326 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0585057 0.0960975 0.0955775 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5899992585 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998808 -0.048817 0.000212 0.000071 Ang= -5.60 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1912. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2185 963. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1857 1147. Error on total polarization charges = 0.02725 SCF Done: E(RB3LYP) = -1012.24869507 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0062 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 -0.000000932 0.000001403 -0.000000345 2 8 0.000004246 -0.000006158 0.000003053 3 6 -0.000002979 0.000008692 -0.000005878 4 6 -0.000001219 0.000000587 -0.000001860 5 6 0.000005923 -0.000008790 -0.000001262 6 6 0.000010728 -0.000025880 0.000016424 7 6 0.000001226 0.000000513 -0.000008239 8 6 0.000019779 0.000011802 0.000004830 9 6 -0.000021392 -0.000012739 0.000006663 10 6 0.000001519 0.000007258 -0.000020470 11 6 -0.000000800 -0.000004473 0.000007094 12 6 0.000002012 0.000002338 -0.000000704 13 6 -0.000002085 -0.000000081 -0.000002056 14 6 0.000004504 -0.000005820 0.000012285 15 1 -0.000000739 -0.000000201 0.000002564 16 1 0.000001067 -0.000002693 0.000004597 17 7 -0.000000261 0.000000274 0.000003285 18 8 -0.000000268 -0.000006443 0.000009554 19 8 -0.000003627 0.000006121 -0.000011173 20 1 0.000001507 0.000002149 -0.000004511 21 1 0.000001581 0.000004294 -0.000007437 22 1 -0.000019629 0.000004269 0.000000227 23 1 -0.000003896 -0.000012479 0.000007176 24 6 -0.000012992 0.000040980 -0.000015439 25 6 -0.000001144 0.000000245 0.000000371 26 1 0.000000152 0.000001922 -0.000001428 27 1 -0.000000577 -0.000001687 -0.000000805 28 1 0.000005415 -0.000005533 -0.000002456 29 1 0.000000012 -0.000002930 0.000001311 30 1 -0.000000206 0.000001040 0.000000152 31 1 0.000001269 -0.000003419 -0.000001094 32 1 -0.000000767 -0.000002859 0.000003555 33 8 -0.000012031 0.000028169 -0.000017793 34 1 -0.000003910 0.000000589 0.000008250 35 1 -0.000014470 0.000037181 0.000021150 36 8 0.000038019 -0.000047982 -0.000030388 37 1 0.000004967 -0.000009660 0.000020796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047982 RMS 0.000011745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168206 RMS 0.000023416 Search for a saddle point. Step number 62 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06057 -0.00031 0.00025 0.00326 0.00397 Eigenvalues --- 0.00438 0.00599 0.00636 0.01362 0.01452 Eigenvalues --- 0.01622 0.01704 0.01750 0.01799 0.01838 Eigenvalues --- 0.01997 0.02024 0.02082 0.02149 0.02287 Eigenvalues --- 0.02291 0.02395 0.02456 0.02505 0.02723 Eigenvalues --- 0.02790 0.02807 0.02857 0.03223 0.04252 Eigenvalues --- 0.04417 0.05012 0.05373 0.06464 0.06670 Eigenvalues --- 0.07600 0.07908 0.08309 0.08406 0.09683 Eigenvalues --- 0.10786 0.10797 0.11081 0.11345 0.11406 Eigenvalues --- 0.11733 0.11765 0.12354 0.12457 0.12556 Eigenvalues --- 0.12873 0.15074 0.15960 0.16811 0.17321 Eigenvalues --- 0.17804 0.18075 0.18102 0.18414 0.18844 Eigenvalues --- 0.19422 0.19785 0.21033 0.21734 0.21884 Eigenvalues --- 0.22146 0.24120 0.25578 0.27968 0.29322 Eigenvalues --- 0.32089 0.32677 0.32994 0.33155 0.33915 Eigenvalues --- 0.34039 0.34274 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36512 Eigenvalues --- 0.36713 0.36787 0.37426 0.39415 0.40388 Eigenvalues --- 0.41126 0.41960 0.44199 0.44874 0.45248 Eigenvalues --- 0.45915 0.46421 0.49082 0.49872 0.50499 Eigenvalues --- 0.51794 0.52328 0.52351 0.52579 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 0.82422 -0.52253 0.06583 0.05534 0.05499 D39 D33 D35 R16 R17 1 0.05238 0.05169 -0.04929 -0.04641 0.04639 RFO step: Lambda0=2.860919834D-12 Lambda=-3.05590277D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15653914 RMS(Int)= 0.01713368 Iteration 2 RMS(Cart)= 0.05682267 RMS(Int)= 0.00098569 Iteration 3 RMS(Cart)= 0.00153816 RMS(Int)= 0.00019190 Iteration 4 RMS(Cart)= 0.00000149 RMS(Int)= 0.00019189 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00000 0.00000 -0.00041 -0.00041 2.70203 R2 2.06698 -0.00000 0.00000 0.00010 0.00010 2.06707 R3 2.07819 0.00000 0.00000 0.00036 0.00036 2.07855 R4 2.07808 0.00000 0.00000 0.00032 0.00032 2.07840 R5 2.58772 -0.00000 0.00000 0.00123 0.00123 2.58895 R6 2.65190 -0.00000 0.00000 -0.00172 -0.00173 2.65018 R7 2.65237 0.00000 0.00000 0.00145 0.00145 2.65381 R8 2.64578 -0.00000 0.00000 0.00221 0.00221 2.64799 R9 2.05462 0.00000 0.00000 -0.00027 -0.00027 2.05435 R10 2.64694 0.00000 0.00000 -0.00176 -0.00175 2.64519 R11 2.05989 0.00001 0.00000 0.00048 0.00048 2.06037 R12 2.87244 -0.00001 0.00000 0.00037 0.00037 2.87281 R13 2.65325 0.00000 0.00000 0.00010 0.00011 2.65336 R14 2.86873 0.00003 0.00000 0.00106 0.00106 2.86979 R15 2.08137 -0.00001 0.00000 0.00078 0.00079 2.08216 R16 2.75525 0.00002 0.00000 -0.00384 -0.00383 2.75143 R17 2.75856 -0.00002 0.00000 -0.00174 -0.00174 2.75682 R18 2.07628 0.00000 0.00000 0.00204 0.00204 2.07832 R19 2.45575 0.00001 0.00000 0.00063 0.00063 2.45638 R20 2.69080 -0.00000 0.00000 -0.00075 -0.00075 2.69005 R21 2.69208 0.00000 0.00000 0.00066 0.00066 2.69274 R22 2.61608 0.00000 0.00000 0.00025 0.00026 2.61633 R23 2.05661 -0.00000 0.00000 -0.00060 -0.00060 2.05601 R24 2.66047 -0.00000 0.00000 -0.00029 -0.00029 2.66018 R25 2.05433 0.00000 0.00000 0.00005 0.00005 2.05438 R26 2.66215 -0.00000 0.00000 0.00027 0.00027 2.66242 R27 2.70327 -0.00000 0.00000 -0.00025 -0.00025 2.70302 R28 2.61352 -0.00000 0.00000 -0.00034 -0.00035 2.61317 R29 2.05442 0.00000 0.00000 -0.00004 -0.00004 2.05438 R30 2.06089 -0.00000 0.00000 0.00008 0.00008 2.06097 R31 2.35426 0.00000 0.00000 0.00022 0.00022 2.35448 R32 2.35430 -0.00000 0.00000 -0.00017 -0.00017 2.35413 R33 3.93187 0.00001 0.00000 -0.00363 -0.00364 3.92823 R34 2.63543 0.00000 0.00000 -0.00112 -0.00112 2.63432 R35 2.06189 -0.00000 0.00000 -0.00023 -0.00023 2.06166 R36 2.05959 -0.00000 0.00000 0.00008 0.00008 2.05967 R37 1.82780 0.00000 0.00000 0.00024 0.00024 1.82804 R38 2.56977 0.00001 0.00000 0.01272 0.01272 2.58249 R39 1.82661 -0.00000 0.00000 -0.00037 -0.00037 1.82623 A1 1.84566 -0.00000 0.00000 -0.00010 -0.00010 1.84556 A2 1.93924 0.00000 0.00000 0.00039 0.00039 1.93963 A3 1.93961 -0.00000 0.00000 0.00077 0.00077 1.94037 A4 1.91204 -0.00000 0.00000 -0.00027 -0.00027 1.91177 A5 1.91194 -0.00000 0.00000 -0.00007 -0.00007 1.91188 A6 1.91412 -0.00000 0.00000 -0.00071 -0.00071 1.91341 A7 2.06137 -0.00000 0.00000 -0.00028 -0.00028 2.06108 A8 2.17223 -0.00000 0.00000 0.00040 0.00040 2.17263 A9 2.02521 0.00000 0.00000 -0.00062 -0.00062 2.02460 A10 2.08573 0.00000 0.00000 0.00020 0.00020 2.08593 A11 2.08655 -0.00000 0.00000 -0.00021 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2.07782 0.00000 0.00000 0.00110 0.00109 2.07892 A50 2.07848 -0.00000 0.00000 -0.00108 -0.00108 2.07740 A51 2.12688 0.00000 0.00000 -0.00001 -0.00001 2.12687 A52 2.11948 -0.00001 0.00000 -0.00181 -0.00179 2.11769 A53 2.08677 0.00000 0.00000 0.00159 0.00158 2.08835 A54 2.07694 0.00000 0.00000 0.00021 0.00020 2.07714 A55 2.09432 0.00000 0.00000 0.00069 0.00068 2.09500 A56 2.07842 -0.00000 0.00000 -0.00050 -0.00051 2.07791 A57 2.11042 -0.00000 0.00000 -0.00023 -0.00024 2.11019 A58 1.88353 -0.00001 0.00000 -0.00134 -0.00135 1.88217 A59 1.62463 -0.00001 0.00000 -0.00886 -0.00885 1.61578 A60 1.81666 0.00004 0.00000 -0.00514 -0.00514 1.81152 A61 3.14607 0.00014 0.00000 0.01630 0.01661 3.16269 A62 3.13317 -0.00017 0.00000 -0.07657 -0.07658 3.05659 D1 -3.14075 0.00000 0.00000 0.01984 0.01984 -3.12091 D2 -1.06748 0.00000 0.00000 0.01966 0.01966 -1.04781 D3 1.06908 0.00001 0.00000 0.01957 0.01957 1.08865 D4 0.00024 0.00000 0.00000 -0.01532 -0.01532 -0.01509 D5 3.13598 0.00000 0.00000 -0.01805 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D24 0.93864 0.00002 0.00000 -0.27046 -0.27049 0.66815 D25 1.95462 0.00004 0.00000 -0.28997 -0.28995 1.66468 D26 -0.15199 0.00002 0.00000 -0.28618 -0.28616 -0.43815 D27 -2.20436 0.00004 0.00000 -0.29130 -0.29131 -2.49567 D28 0.00895 0.00000 0.00000 0.00250 0.00249 0.01145 D29 -3.13150 0.00000 0.00000 0.00496 0.00495 -3.12655 D30 -3.13128 -0.00001 0.00000 0.02262 0.02267 -3.10861 D31 0.01145 -0.00001 0.00000 0.02508 0.02512 0.03657 D32 -3.08422 -0.00002 0.00000 -0.01365 -0.01381 -3.09803 D33 0.92005 -0.00002 0.00000 -0.01403 -0.01386 0.90619 D34 -1.02451 -0.00004 0.00000 0.00675 0.00673 -1.01778 D35 -0.99984 0.00001 0.00000 -0.01774 -0.01789 -1.01773 D36 3.00443 0.00000 0.00000 -0.01812 -0.01795 2.98649 D37 1.05987 -0.00002 0.00000 0.00266 0.00265 1.06252 D38 1.05546 0.00001 0.00000 -0.01616 -0.01632 1.03914 D39 -1.22346 0.00000 0.00000 -0.01654 -0.01637 -1.23983 D40 3.11517 -0.00002 0.00000 0.00424 0.00422 3.11939 D41 0.93405 -0.00001 0.00000 0.02383 0.02384 0.95788 D42 3.09716 0.00001 0.00000 0.01335 0.01335 3.11050 D43 0.51845 0.00001 0.00000 -0.08499 -0.08518 0.43327 D44 -2.70576 0.00000 0.00000 -0.08270 -0.08289 -2.78865 D45 2.79445 -0.00001 0.00000 -0.09136 -0.09117 2.70328 D46 -0.42976 -0.00002 0.00000 -0.08907 -0.08888 -0.51864 D47 -1.54726 -0.00007 0.00000 -0.13785 -0.13784 -1.68510 D48 1.51172 -0.00008 0.00000 -0.13556 -0.13555 1.37617 D49 0.59608 -0.00001 0.00000 -0.06772 -0.06888 0.52720 D50 2.80331 0.00003 0.00000 -0.03284 -0.03346 2.76985 D51 -1.44206 -0.00003 0.00000 -0.06310 -0.06133 -1.50340 D52 3.05673 -0.00001 0.00000 0.00271 0.00271 3.05944 D53 -0.08870 -0.00001 0.00000 -0.00653 -0.00653 -0.09523 D54 -0.00474 -0.00000 0.00000 0.00063 0.00063 -0.00411 D55 3.13302 -0.00000 0.00000 -0.00861 -0.00861 3.12441 D56 -3.06074 0.00001 0.00000 0.00212 0.00212 -3.05862 D57 0.08413 0.00000 0.00000 -0.00283 -0.00282 0.08131 D58 0.00369 0.00001 0.00000 0.00435 0.00435 0.00804 D59 -3.13463 -0.00000 0.00000 -0.00059 -0.00059 -3.13522 D60 0.00272 -0.00000 0.00000 -0.00358 -0.00358 -0.00086 D61 3.13876 -0.00000 0.00000 -0.00760 -0.00760 3.13116 D62 -3.13509 -0.00000 0.00000 0.00555 0.00555 -3.12953 D63 0.00095 0.00000 0.00000 0.00153 0.00153 0.00248 D64 0.00056 0.00000 0.00000 0.00173 0.00173 0.00229 D65 3.13597 0.00001 0.00000 0.00101 0.00102 3.13698 D66 -3.13554 0.00000 0.00000 0.00569 0.00569 -3.12985 D67 -0.00014 0.00000 0.00000 0.00498 0.00498 0.00484 D68 -0.00159 0.00000 0.00000 0.00307 0.00307 0.00148 D69 3.13388 0.00000 0.00000 0.00439 0.00439 3.13827 D70 -3.13699 -0.00000 0.00000 0.00379 0.00379 -3.13320 D71 -0.00152 0.00000 0.00000 0.00511 0.00511 0.00359 D72 -3.13891 -0.00001 0.00000 -0.02200 -0.02200 3.12228 D73 0.00385 -0.00001 0.00000 -0.02302 -0.02302 -0.01917 D74 -0.00348 -0.00001 0.00000 -0.02271 -0.02271 -0.02619 D75 3.13928 -0.00001 0.00000 -0.02374 -0.02374 3.11554 D76 -0.00063 -0.00001 0.00000 -0.00620 -0.00620 -0.00683 D77 3.13768 0.00000 0.00000 -0.00125 -0.00124 3.13643 D78 -3.13603 -0.00001 0.00000 -0.00754 -0.00754 3.13962 D79 0.00228 0.00000 0.00000 -0.00258 -0.00258 -0.00030 D80 -2.11694 -0.00000 0.00000 -0.01365 -0.01366 -2.13060 D81 -0.00589 -0.00000 0.00000 -0.00181 -0.00180 -0.00769 D82 -3.14049 0.00000 0.00000 0.00553 0.00553 -3.13496 D83 3.13456 -0.00000 0.00000 -0.00425 -0.00423 3.13033 D84 -0.00003 -0.00000 0.00000 0.00308 0.00309 0.00306 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.918127 0.001800 NO RMS Displacement 0.205681 0.001200 NO Predicted change in Energy=-9.119569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.008407 -0.910708 -0.723764 2 8 0 -6.219807 -0.510994 0.399985 3 6 0 -4.905684 -0.189341 0.184211 4 6 0 -4.270409 -0.240972 -1.064998 5 6 0 -2.919228 0.115666 -1.168167 6 6 0 -2.180868 0.526474 -0.052181 7 6 0 -0.706026 0.875683 -0.170438 8 6 0 0.171224 -0.362277 -0.106272 9 6 0 1.619265 -0.190591 -0.150248 10 6 0 2.281377 1.003011 0.253874 11 6 0 3.662272 1.096628 0.288767 12 6 0 4.445940 -0.012364 -0.082236 13 6 0 3.829949 -1.212014 -0.490129 14 6 0 2.449547 -1.286844 -0.523473 15 1 0 1.977492 -2.216090 -0.844588 16 1 0 4.443131 -2.062356 -0.777854 17 7 0 5.872785 0.083596 -0.052477 18 8 0 6.553938 -0.912243 -0.363432 19 8 0 6.399234 1.161329 0.284037 20 1 0 4.150395 2.019802 0.590990 21 1 0 1.695750 1.876146 0.533879 22 1 0 -0.170290 -1.114682 -0.832094 23 1 0 -0.456866 1.552060 0.662906 24 6 0 -2.838029 0.581075 1.187435 25 6 0 -4.180066 0.225380 1.312771 26 1 0 -4.684951 0.276261 2.277370 27 1 0 -2.293135 0.910960 2.073163 28 1 0 -2.438146 0.081655 -2.146003 29 1 0 -4.807994 -0.551396 -1.957444 30 1 0 -8.012341 -1.095993 -0.330966 31 1 0 -7.051069 -0.114621 -1.481560 32 1 0 -6.615052 -1.832115 -1.177567 33 8 0 -0.432730 1.579265 -1.415507 34 1 0 -1.017746 2.348625 -1.455736 35 1 0 -0.051865 -0.977170 1.017018 36 8 0 -0.244673 -1.722740 2.145969 37 1 0 -1.168396 -1.556964 2.376590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429851 0.000000 3 C 2.401298 1.370014 0.000000 4 C 2.839299 2.453414 1.402413 0.000000 5 C 4.239377 3.707509 2.422387 1.401258 0.000000 6 C 5.081501 4.194500 2.827171 2.445599 1.399773 7 C 6.573991 5.714021 4.347088 3.840831 2.543885 8 C 7.226975 6.412775 5.088151 4.545544 3.302566 9 C 8.676647 7.864888 6.533515 5.960501 4.661316 10 C 9.535103 8.636185 7.285630 6.798001 5.464053 11 C 10.904953 10.012607 8.664555 8.157774 6.811834 12 C 11.507417 10.688280 9.357092 8.774555 7.445894 13 C 10.845061 10.113424 8.821105 8.178582 6.911864 14 C 9.467550 8.752852 7.470258 6.822384 5.586270 15 H 9.081024 8.464752 7.248741 6.556366 5.433199 16 H 11.509428 10.839385 9.583010 8.906496 7.687682 17 N 12.936938 12.115653 10.784522 10.198771 8.862578 18 O 13.567131 12.802827 11.495453 10.867810 9.562692 19 O 13.604184 12.729898 11.385756 10.845627 9.488732 20 H 11.611862 10.676259 9.330507 8.874872 7.529937 21 H 9.225539 8.268761 6.925852 6.529445 5.224392 22 H 6.842016 6.203153 4.930830 4.198641 3.030406 23 H 7.135178 6.126729 4.801417 4.554528 3.388109 24 C 4.823914 3.639933 2.423880 2.793014 2.402511 25 C 3.665744 2.352863 1.404337 2.424754 2.785104 26 H 3.976701 2.549535 2.155650 3.407462 3.874957 27 H 5.777116 4.498915 3.406496 3.883892 3.395689 28 H 4.888234 4.597201 3.404714 2.151709 1.090303 29 H 2.548115 2.748149 2.174239 1.087116 2.152990 30 H 1.093848 2.022299 3.277002 3.907930 5.301775 31 H 1.099922 2.094832 2.717177 2.814526 4.150103 32 H 1.099844 2.095292 2.734060 2.835799 4.177685 33 O 7.065267 6.415252 5.068963 4.261913 2.895854 34 H 6.859085 6.219531 4.924100 4.175944 2.946937 35 H 7.171347 6.216234 4.987364 4.761607 3.767107 36 O 7.392081 6.341846 5.284395 5.358405 4.638586 37 H 6.643460 5.524289 4.543593 4.816518 4.292831 6 7 8 9 10 6 C 0.000000 7 C 1.520227 0.000000 8 C 2.514983 1.518628 0.000000 9 C 3.868437 2.558188 1.458847 0.000000 10 C 4.498042 3.020072 2.538989 1.423514 0.000000 11 C 5.880782 4.397922 3.804192 2.454291 1.384504 12 C 6.648746 5.228686 4.289081 2.833105 2.414392 13 C 6.272485 5.003574 3.775669 2.458852 2.803204 14 C 4.995096 3.841719 2.493920 1.424934 2.424043 15 H 5.043959 4.149073 2.691530 2.170963 3.414905 16 H 7.148846 5.959433 4.646556 3.445521 3.890259 17 N 8.065821 6.627373 5.719222 4.263469 3.719864 18 O 8.857969 7.479372 6.411524 4.991716 4.722716 19 O 8.610124 7.125508 6.423537 4.986421 4.121010 20 H 6.536711 5.047139 4.689806 3.441205 2.154238 21 H 4.146474 2.695462 2.782897 2.178366 1.087992 22 H 2.709996 2.164799 1.099801 2.126350 3.416815 23 H 2.129638 1.101830 2.156576 2.829907 2.822541 24 C 1.404097 2.544808 3.408694 4.717238 5.220908 25 C 2.439375 3.832983 4.614407 5.995473 6.593651 26 H 3.429263 4.709874 5.447193 6.771589 7.290571 27 H 2.162757 2.748437 3.527624 4.632908 4.923865 28 H 2.155956 2.744735 3.341614 4.529871 5.374216 29 H 3.419594 4.696390 5.315563 6.686239 7.587179 30 H 6.059390 7.569380 8.219462 9.675755 10.521810 31 H 5.115954 6.554335 7.356239 8.772277 9.558001 32 H 5.146982 6.577466 7.025783 8.458957 9.446344 33 O 2.454183 1.455993 2.418356 2.990644 3.238098 34 H 2.577412 1.979575 3.253258 3.886610 3.951918 35 H 2.817230 2.295875 1.299862 2.184924 3.153969 36 O 3.693193 3.511466 2.663911 3.330820 4.170213 37 H 3.356298 3.552310 3.063733 4.002866 4.791694 11 12 13 14 15 11 C 0.000000 12 C 1.407708 0.000000 13 C 2.442258 1.408894 0.000000 14 C 2.794884 2.409268 1.382831 0.000000 15 H 3.885496 3.395707 2.136682 1.090619 0.000000 16 H 3.424413 2.164801 1.087133 2.154183 2.471328 17 N 2.455412 1.430378 2.458317 3.717324 4.592310 18 O 3.580874 2.309223 2.743361 4.124556 4.782823 19 O 2.737731 2.308044 3.582361 4.716529 5.677372 20 H 1.087131 2.161083 3.422885 3.881858 4.972442 21 H 2.129539 3.392582 3.891032 3.419168 4.327348 22 H 4.564510 4.804890 4.016010 2.643565 2.413757 23 H 4.161093 5.200016 5.229377 4.232507 4.732609 24 C 6.582348 7.417576 7.105725 5.863002 5.928110 25 C 7.956754 8.741313 8.335281 7.043464 6.966383 26 H 8.619958 9.435264 9.076208 7.822345 7.768306 27 H 6.219759 7.135362 6.969192 5.836599 6.044002 28 H 6.646305 7.187392 6.610939 5.328690 5.145014 29 H 8.916661 9.457391 8.786552 7.434317 7.074777 30 H 11.894883 12.507793 11.843928 10.465400 10.065544 31 H 10.925971 11.582304 10.981064 9.620486 9.291760 32 H 10.786614 11.263071 10.485950 9.104511 8.607561 33 O 4.461673 5.302104 5.178610 4.161470 4.532089 34 H 5.149112 6.108406 6.091855 5.109586 5.493775 35 H 4.315761 4.729636 4.170746 2.953992 3.019733 36 O 5.163551 5.467370 4.879796 3.817689 3.758303 37 H 5.893718 6.320790 5.772393 4.644657 4.550499 16 17 18 19 20 16 H 0.000000 17 N 2.678656 0.000000 18 O 2.439265 1.245937 0.000000 19 O 3.917410 1.245752 2.177808 0.000000 20 H 4.315489 2.670125 3.909582 2.426617 0.000000 21 H 4.978006 4.583085 5.672942 4.764047 2.459509 22 H 4.710062 6.209866 6.743581 7.041635 5.524354 23 H 6.256977 6.537021 7.501836 6.877668 4.631502 24 C 7.991582 8.812670 9.635572 9.299454 7.159871 25 C 9.163186 10.146124 10.923493 10.670328 8.552047 26 H 9.905827 10.813468 11.605990 11.296720 9.162268 27 H 7.895959 8.478509 9.355841 8.878115 6.704136 28 H 7.336251 8.570556 9.220790 9.228763 7.392998 29 H 9.447632 10.867896 11.478876 11.556800 9.662211 30 H 12.500893 13.937923 14.567474 14.600247 12.589295 31 H 11.679276 13.004136 13.674159 13.625565 11.589824 32 H 11.067799 12.683921 13.226159 13.433861 11.569784 33 O 6.118989 6.622265 7.491863 7.052578 5.022464 34 H 7.052478 7.387754 8.316056 7.710257 5.568383 35 H 4.960260 6.113143 6.748814 6.835723 5.179028 36 O 5.535304 6.746800 7.292127 7.478379 5.978395 37 H 6.457180 7.626928 8.219357 8.308846 6.653658 21 22 23 24 25 21 H 0.000000 22 H 3.780614 0.000000 23 H 2.180696 3.070613 0.000000 24 C 4.760199 3.751122 2.624477 0.000000 25 C 6.152798 4.740729 4.005574 1.394021 0.000000 26 H 6.805346 5.655586 4.702218 2.166100 1.089930 27 H 4.383170 4.129190 2.402440 1.090985 2.146795 28 H 5.243191 2.881102 3.738653 3.394280 3.875315 29 H 7.375523 4.805414 5.497552 3.879886 3.419354 30 H 10.189632 7.858068 8.067538 5.647265 4.374269 31 H 9.194128 6.983340 7.131624 5.035596 4.020764 32 H 9.260112 6.493767 7.263830 5.067802 4.045272 33 O 2.901495 2.768862 2.078731 3.682004 4.828979 34 H 3.397773 3.619614 2.331897 3.663879 4.708829 35 H 3.380679 1.857996 2.585812 3.196855 4.309947 36 O 4.395004 3.040416 3.601225 3.598868 4.469531 37 H 4.835820 3.389318 3.620638 2.961921 3.657679 26 27 28 29 30 26 H 0.000000 27 H 2.483008 0.000000 28 H 4.965102 4.302340 0.000000 29 H 4.316690 4.970794 2.460181 0.000000 30 H 4.445000 6.520508 5.979370 3.634536 0.000000 31 H 4.458796 6.027090 4.664661 2.334228 1.791927 32 H 4.484098 6.063882 4.695416 2.348171 1.791933 33 O 5.780705 4.009808 2.607326 4.896565 8.110718 34 H 5.628425 4.018286 2.762816 4.798730 7.877491 35 H 4.962365 3.115087 4.101238 5.625787 8.074674 36 O 4.871277 3.337345 5.146668 6.247715 8.177083 37 H 3.966953 2.729057 4.975056 5.748190 7.374478 31 32 33 34 35 31 H 0.000000 32 H 1.797862 0.000000 33 O 6.831985 7.065071 0.000000 34 H 6.516842 6.991838 0.967355 0.000000 35 H 7.481694 6.972988 3.549309 4.255390 0.000000 36 O 7.878581 7.186068 4.860321 5.490531 1.366595 37 H 7.181330 6.509516 4.975654 5.473850 1.852360 36 37 36 O 0.000000 37 H 0.966401 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.027361 -0.154095 -0.985521 2 8 0 -6.229010 -0.487971 0.152739 3 6 0 -4.906662 -0.129936 0.140660 4 6 0 -4.272298 0.529448 -0.922146 5 6 0 -2.912035 0.850804 -0.822446 6 6 0 -2.163606 0.531579 0.316550 7 6 0 -0.679916 0.852753 0.397796 8 6 0 0.163993 -0.217682 -0.271693 9 6 0 1.616120 -0.083915 -0.230852 10 6 0 2.309584 0.647751 0.774217 11 6 0 3.692464 0.673857 0.835976 12 6 0 4.446502 -0.039505 -0.114910 13 6 0 3.798984 -0.774988 -1.127217 14 6 0 2.417097 -0.786601 -1.176952 15 1 0 1.920621 -1.353458 -1.965389 16 1 0 4.389444 -1.320382 -1.859174 17 7 0 5.875381 -0.009557 -0.056697 18 8 0 6.529924 -0.662350 -0.892038 19 8 0 6.430180 0.668925 0.828604 20 1 0 4.204851 1.246209 1.605213 21 1 0 1.747280 1.215632 1.512494 22 1 0 -0.197051 -0.410666 -1.292460 23 1 0 -0.413280 0.923889 1.464507 24 6 0 -2.819764 -0.119390 1.373520 25 6 0 -4.170874 -0.452878 1.292392 26 1 0 -4.674756 -0.952691 2.119579 27 1 0 -2.266762 -0.368695 2.280318 28 1 0 -2.431489 1.372551 -1.650466 29 1 0 -4.817472 0.798384 -1.823412 30 1 0 -8.036094 -0.508710 -0.754846 31 1 0 -7.048372 0.933261 -1.149977 32 1 0 -6.658451 -0.657681 -1.891039 33 8 0 -0.387277 2.136514 -0.223683 34 1 0 -0.951558 2.802845 0.192689 35 1 0 -0.076025 -1.360119 0.300035 36 8 0 -0.289260 -2.613531 0.801104 37 1 0 -1.208364 -2.589383 1.098756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0489565 0.0968369 0.0953074 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.0675302199 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.32D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.96D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.911447 -0.411413 -0.001869 -0.000205 Ang= -48.59 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 24641868. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2565 720. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 948. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1819 1585. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.02725 SCF Done: E(RB3LYP) = -1012.24797611 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0062 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 0.000009637 -0.000028348 -0.000042556 2 8 -0.000012602 0.000131235 0.000048872 3 6 -0.000095282 -0.000119757 -0.000404408 4 6 -0.000291932 -0.000010992 0.000330607 5 6 0.000052675 -0.000281486 0.000308001 6 6 -0.000448282 -0.000143627 -0.001725141 7 6 0.000521591 0.000597766 0.000305015 8 6 -0.000780421 -0.000526011 -0.000240254 9 6 0.001243524 0.000172986 -0.000202278 10 6 -0.000164502 -0.000267672 0.000154306 11 6 0.000306793 -0.000015167 -0.000188707 12 6 -0.000416029 0.000002908 0.000126582 13 6 0.000073297 0.000046492 0.000015142 14 6 -0.000231964 0.000120959 -0.000115345 15 1 0.000084222 0.000024550 -0.000009671 16 1 0.000017799 0.000021422 -0.000120270 17 7 0.000460696 0.000037492 -0.000096611 18 8 -0.000411843 0.000196998 -0.000012390 19 8 0.000206418 -0.000157331 0.000107800 20 1 -0.000077368 -0.000006506 0.000129852 21 1 0.000100301 -0.000013279 0.000173621 22 1 0.000553795 0.000177969 -0.000051962 23 1 0.000310438 -0.000244016 0.000368548 24 6 -0.000354558 0.000228335 0.000306494 25 6 0.000161094 0.000381538 -0.000036170 26 1 0.000045934 -0.000092454 0.000000868 27 1 0.000029945 -0.000005010 0.000011650 28 1 -0.000331144 -0.000320855 0.000493801 29 1 -0.000055198 0.000010480 -0.000151773 30 1 0.000010628 -0.000069064 -0.000009987 31 1 0.000014108 -0.000043496 0.000125569 32 1 0.000069479 0.000057387 0.000048250 33 8 -0.000348846 -0.000476079 0.001121466 34 1 0.000170975 0.000052438 -0.000142746 35 1 -0.000100913 -0.000576866 -0.001072637 36 8 -0.000222164 0.001419409 0.000244956 37 1 -0.000100301 -0.000282347 0.000201505 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725141 RMS 0.000370063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002837475 RMS 0.000397425 Search for a saddle point. Step number 63 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06053 0.00021 0.00186 0.00343 0.00427 Eigenvalues --- 0.00453 0.00604 0.00675 0.01362 0.01452 Eigenvalues --- 0.01620 0.01704 0.01747 0.01800 0.01838 Eigenvalues --- 0.01997 0.02022 0.02075 0.02149 0.02269 Eigenvalues --- 0.02290 0.02393 0.02445 0.02511 0.02723 Eigenvalues --- 0.02791 0.02806 0.02857 0.03222 0.04252 Eigenvalues --- 0.04402 0.05002 0.05370 0.06433 0.06693 Eigenvalues --- 0.07576 0.07896 0.08309 0.08406 0.09680 Eigenvalues --- 0.10786 0.10796 0.11080 0.11345 0.11414 Eigenvalues --- 0.11731 0.11768 0.12355 0.12457 0.12556 Eigenvalues --- 0.12876 0.15034 0.15973 0.16801 0.17320 Eigenvalues --- 0.17794 0.18076 0.18103 0.18413 0.18844 Eigenvalues --- 0.19420 0.19785 0.21034 0.21726 0.21881 Eigenvalues --- 0.22145 0.24122 0.25581 0.27969 0.29321 Eigenvalues --- 0.32092 0.32681 0.32994 0.33155 0.33903 Eigenvalues --- 0.34036 0.34278 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36518 Eigenvalues --- 0.36714 0.36788 0.37427 0.39419 0.40386 Eigenvalues --- 0.41127 0.41960 0.44200 0.44873 0.45245 Eigenvalues --- 0.45916 0.46421 0.49082 0.49874 0.50499 Eigenvalues --- 0.51794 0.52328 0.52351 0.52579 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.82467 -0.52204 0.06387 0.05497 0.05367 D39 D33 D35 R17 R16 1 0.05232 0.05119 -0.04928 0.04630 -0.04603 RFO step: Lambda0=2.982916282D-06 Lambda=-1.11870544D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13512190 RMS(Int)= 0.00555359 Iteration 2 RMS(Cart)= 0.00897252 RMS(Int)= 0.00013014 Iteration 3 RMS(Cart)= 0.00004735 RMS(Int)= 0.00012918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70203 -0.00012 0.00000 0.00021 0.00021 2.70223 R2 2.06707 -0.00000 0.00000 -0.00007 -0.00007 2.06700 R3 2.07855 -0.00012 0.00000 -0.00036 -0.00036 2.07819 R4 2.07840 -0.00004 0.00000 -0.00025 -0.00025 2.07816 R5 2.58895 -0.00007 0.00000 -0.00079 -0.00079 2.58816 R6 2.65018 -0.00029 0.00000 0.00071 0.00071 2.65089 R7 2.65381 -0.00002 0.00000 -0.00077 -0.00077 2.65304 R8 2.64799 0.00031 0.00000 -0.00101 -0.00101 2.64699 R9 2.05435 0.00015 0.00000 0.00033 0.00033 2.05468 R10 2.64519 -0.00003 0.00000 0.00062 0.00063 2.64581 R11 2.06037 -0.00058 0.00000 -0.00080 -0.00080 2.05957 R12 2.87281 0.00118 0.00000 0.00122 0.00122 2.87403 R13 2.65336 0.00040 0.00000 0.00055 0.00055 2.65391 R14 2.86979 -0.00005 0.00000 -0.00036 -0.00036 2.86943 R15 2.08216 0.00032 0.00000 -0.00039 -0.00038 2.08177 R16 2.75143 -0.00097 0.00000 0.00023 0.00023 2.75166 R17 2.75682 0.00121 0.00000 0.00205 0.00205 2.75887 R18 2.07832 -0.00026 0.00000 -0.00147 -0.00147 2.07686 R19 2.45638 -0.00073 0.00000 0.00044 0.00044 2.45682 R20 2.69005 0.00004 0.00000 0.00042 0.00042 2.69047 R21 2.69274 -0.00021 0.00000 -0.00065 -0.00065 2.69209 R22 2.61633 0.00023 0.00000 0.00006 0.00006 2.61639 R23 2.05601 -0.00002 0.00000 0.00049 0.00049 2.05649 R24 2.66018 -0.00013 0.00000 -0.00001 -0.00001 2.66017 R25 2.05438 -0.00000 0.00000 -0.00001 -0.00001 2.05437 R26 2.66242 -0.00009 0.00000 -0.00021 -0.00021 2.66221 R27 2.70302 0.00026 0.00000 0.00051 0.00051 2.70353 R28 2.61317 -0.00006 0.00000 0.00021 0.00021 2.61338 R29 2.05438 0.00002 0.00000 0.00003 0.00003 2.05441 R30 2.06097 -0.00006 0.00000 -0.00011 -0.00011 2.06086 R31 2.35448 -0.00038 0.00000 -0.00036 -0.00036 2.35412 R32 2.35413 -0.00002 0.00000 0.00006 0.00006 2.35419 R33 3.92823 -0.00014 0.00000 0.00165 0.00165 3.92988 R34 2.63432 -0.00023 0.00000 0.00046 0.00046 2.63477 R35 2.06166 0.00002 0.00000 0.00016 0.00016 2.06182 R36 2.05967 -0.00002 0.00000 -0.00007 -0.00007 2.05960 R37 1.82804 -0.00005 0.00000 -0.00017 -0.00017 1.82786 R38 2.58249 -0.00021 0.00000 -0.01397 -0.01397 2.56852 R39 1.82623 0.00009 0.00000 0.00020 0.00020 1.82644 A1 1.84556 0.00008 0.00000 0.00027 0.00027 1.84584 A2 1.93963 -0.00006 0.00000 -0.00029 -0.00029 1.93934 A3 1.94037 -0.00013 0.00000 -0.00087 -0.00087 1.93950 A4 1.91177 0.00004 0.00000 0.00027 0.00027 1.91204 A5 1.91188 0.00002 0.00000 0.00007 0.00007 1.91195 A6 1.91341 0.00005 0.00000 0.00054 0.00054 1.91395 A7 2.06108 -0.00022 0.00000 -0.00018 -0.00018 2.06090 A8 2.17263 0.00017 0.00000 0.00013 0.00013 2.17276 A9 2.02460 -0.00005 0.00000 0.00029 0.00029 2.02488 A10 2.08593 -0.00011 0.00000 -0.00040 -0.00040 2.08553 A11 2.08634 0.00005 0.00000 0.00024 0.00024 2.08658 A12 2.11502 0.00002 0.00000 0.00044 0.00044 2.11546 A13 2.08182 -0.00007 0.00000 -0.00067 -0.00067 2.08114 A14 2.12308 0.00022 0.00000 0.00117 0.00118 2.12426 A15 2.07551 -0.00029 0.00000 -0.00409 -0.00409 2.07142 A16 2.08453 0.00008 0.00000 0.00296 0.00296 2.08749 A17 2.11430 0.00180 0.00000 0.00483 0.00481 2.11911 A18 2.05828 -0.00050 0.00000 -0.00211 -0.00212 2.05615 A19 2.11041 -0.00130 0.00000 -0.00250 -0.00253 2.10788 A20 1.94967 0.00050 0.00000 0.00887 0.00887 1.95853 A21 1.87712 -0.00023 0.00000 -0.00129 -0.00130 1.87582 A22 1.93866 0.00015 0.00000 -0.00519 -0.00518 1.93348 A23 1.91541 -0.00013 0.00000 -0.00080 -0.00080 1.91460 A24 1.89824 -0.00062 0.00000 -0.00301 -0.00300 1.89524 A25 2.06709 0.00064 0.00000 0.00128 0.00104 2.06813 A26 1.92882 0.00010 0.00000 0.00336 0.00397 1.93279 A27 1.89968 -0.00133 0.00000 -0.03711 -0.03699 1.86270 A28 1.94856 -0.00052 0.00000 -0.00440 -0.00479 1.94377 A29 1.82562 0.00050 0.00000 0.00942 0.00916 1.83477 A30 1.76542 0.00057 0.00000 0.03074 0.03077 1.79618 A31 2.15532 0.00024 0.00000 -0.00141 -0.00141 2.15391 A32 2.08946 -0.00018 0.00000 0.00165 0.00164 2.09110 A33 2.03579 -0.00006 0.00000 -0.00040 -0.00040 2.03539 A34 2.12676 0.00006 0.00000 0.00057 0.00057 2.12733 A35 2.08933 0.00008 0.00000 0.00059 0.00058 2.08990 A36 2.06702 -0.00014 0.00000 -0.00107 -0.00108 2.06594 A37 2.08902 -0.00011 0.00000 -0.00045 -0.00045 2.08857 A38 2.10861 -0.00003 0.00000 -0.00055 -0.00055 2.10805 A39 2.08552 0.00015 0.00000 0.00103 0.00103 2.08655 A40 2.09868 0.00000 0.00000 -0.00005 -0.00005 2.09862 A41 2.09092 0.00047 0.00000 0.00129 0.00129 2.09221 A42 2.09357 -0.00047 0.00000 -0.00123 -0.00123 2.09233 A43 2.08232 0.00009 0.00000 0.00032 0.00032 2.08264 A44 2.08983 -0.00005 0.00000 -0.00026 -0.00026 2.08957 A45 2.11103 -0.00004 0.00000 -0.00006 -0.00006 2.11097 A46 2.13378 0.00002 0.00000 0.00003 0.00003 2.13381 A47 2.07193 0.00006 0.00000 0.00055 0.00055 2.07247 A48 2.07748 -0.00008 0.00000 -0.00058 -0.00058 2.07690 A49 2.07892 -0.00056 0.00000 -0.00132 -0.00132 2.07759 A50 2.07740 0.00056 0.00000 0.00123 0.00123 2.07863 A51 2.12687 0.00001 0.00000 0.00009 0.00009 2.12696 A52 2.11769 0.00025 0.00000 0.00145 0.00146 2.11915 A53 2.08835 -0.00014 0.00000 -0.00122 -0.00122 2.08713 A54 2.07714 -0.00011 0.00000 -0.00023 -0.00024 2.07691 A55 2.09500 0.00009 0.00000 -0.00033 -0.00034 2.09467 A56 2.07791 -0.00004 0.00000 0.00027 0.00026 2.07817 A57 2.11019 -0.00005 0.00000 0.00014 0.00014 2.11032 A58 1.88217 0.00020 0.00000 0.00257 0.00257 1.88474 A59 1.61578 0.00018 0.00000 0.00184 0.00184 1.61761 A60 1.81152 0.00058 0.00000 0.00656 0.00656 1.81809 A61 3.16269 -0.00003 0.00000 -0.00634 -0.00610 3.15658 A62 3.05659 0.00284 0.00000 0.06634 0.06633 3.12292 D1 -3.12091 -0.00012 0.00000 -0.01568 -0.01568 -3.13659 D2 -1.04781 -0.00005 0.00000 -0.01534 -0.01534 -1.06315 D3 1.08865 -0.00011 0.00000 -0.01546 -0.01546 1.07319 D4 -0.01509 0.00007 0.00000 0.01314 0.01314 -0.00195 D5 3.11793 0.00018 0.00000 0.01581 0.01581 3.13374 D6 3.13813 0.00013 0.00000 0.00316 0.00316 3.14129 D7 -0.00145 0.00008 0.00000 0.00163 0.00163 0.00018 D8 0.00539 0.00001 0.00000 0.00041 0.00041 0.00580 D9 -3.13419 -0.00004 0.00000 -0.00113 -0.00113 -3.13531 D10 -3.13440 -0.00016 0.00000 -0.00381 -0.00381 -3.13821 D11 -0.00687 -0.00003 0.00000 0.00243 0.00243 -0.00443 D12 -0.00093 -0.00006 0.00000 -0.00128 -0.00128 -0.00221 D13 3.12660 0.00008 0.00000 0.00496 0.00496 3.13156 D14 -0.00142 0.00000 0.00000 -0.00068 -0.00068 -0.00210 D15 -3.13075 -0.00015 0.00000 -0.00545 -0.00543 -3.13618 D16 3.13820 0.00005 0.00000 0.00083 0.00083 3.13902 D17 0.00887 -0.00010 0.00000 -0.00394 -0.00393 0.00494 D18 3.11313 -0.00004 0.00000 0.01337 0.01338 3.12652 D19 -0.00687 0.00003 0.00000 0.00177 0.00177 -0.00511 D20 -0.04079 0.00011 0.00000 0.01811 0.01813 -0.02265 D21 3.12239 0.00017 0.00000 0.00651 0.00652 3.12891 D22 -1.45469 0.00061 0.00000 0.17223 0.17223 -1.28246 D23 2.72567 0.00061 0.00000 0.16872 0.16871 2.89438 D24 0.66815 0.00027 0.00000 0.17089 0.17088 0.83903 D25 1.66468 0.00056 0.00000 0.18418 0.18419 1.84887 D26 -0.43815 0.00056 0.00000 0.18067 0.18068 -0.25747 D27 -2.49567 0.00022 0.00000 0.18285 0.18285 -2.31282 D28 0.01145 -0.00007 0.00000 -0.00264 -0.00265 0.00880 D29 -3.12655 -0.00004 0.00000 -0.00314 -0.00314 -3.12970 D30 -3.10861 -0.00005 0.00000 -0.01431 -0.01428 -3.12289 D31 0.03657 -0.00002 0.00000 -0.01480 -0.01478 0.02180 D32 -3.09803 0.00016 0.00000 0.01160 0.01152 -3.08651 D33 0.90619 0.00022 0.00000 0.01343 0.01355 0.91973 D34 -1.01778 0.00020 0.00000 -0.00506 -0.00511 -1.02289 D35 -1.01773 0.00011 0.00000 0.01508 0.01500 -1.00272 D36 2.98649 0.00017 0.00000 0.01691 0.01703 3.00352 D37 1.06252 0.00015 0.00000 -0.00158 -0.00162 1.06090 D38 1.03914 0.00007 0.00000 0.01437 0.01430 1.05344 D39 -1.23983 0.00013 0.00000 0.01620 0.01633 -1.22351 D40 3.11939 0.00011 0.00000 -0.00228 -0.00233 3.11706 D41 0.95788 -0.00006 0.00000 -0.00194 -0.00195 0.95594 D42 3.11050 0.00025 0.00000 0.00373 0.00374 3.11424 D43 0.43327 0.00010 0.00000 0.06464 0.06452 0.49779 D44 -2.78865 0.00007 0.00000 0.06215 0.06202 -2.72663 D45 2.70328 0.00033 0.00000 0.06634 0.06648 2.76975 D46 -0.51864 0.00029 0.00000 0.06385 0.06398 -0.45466 D47 -1.68510 0.00102 0.00000 0.10469 0.10468 -1.58042 D48 1.37617 0.00099 0.00000 0.10220 0.10219 1.47836 D49 0.52720 0.00024 0.00000 0.05878 0.05787 0.58508 D50 2.76985 -0.00012 0.00000 0.02865 0.02839 2.79824 D51 -1.50340 0.00013 0.00000 0.04895 0.05010 -1.45329 D52 3.05944 -0.00006 0.00000 -0.00316 -0.00316 3.05628 D53 -0.09523 0.00009 0.00000 0.00507 0.00508 -0.09015 D54 -0.00411 -0.00002 0.00000 -0.00083 -0.00083 -0.00494 D55 3.12441 0.00012 0.00000 0.00741 0.00741 3.13182 D56 -3.05862 -0.00007 0.00000 -0.00109 -0.00109 -3.05971 D57 0.08131 0.00004 0.00000 0.00296 0.00296 0.08427 D58 0.00804 -0.00008 0.00000 -0.00347 -0.00347 0.00457 D59 -3.13522 0.00002 0.00000 0.00058 0.00058 -3.13464 D60 -0.00086 0.00008 0.00000 0.00310 0.00310 0.00224 D61 3.13116 0.00012 0.00000 0.00681 0.00681 3.13796 D62 -3.12953 -0.00007 0.00000 -0.00505 -0.00504 -3.13458 D63 0.00248 -0.00003 0.00000 -0.00134 -0.00133 0.00115 D64 0.00229 -0.00003 0.00000 -0.00121 -0.00121 0.00108 D65 3.13698 -0.00003 0.00000 -0.00057 -0.00057 3.13641 D66 -3.12985 -0.00007 0.00000 -0.00486 -0.00486 -3.13471 D67 0.00484 -0.00007 0.00000 -0.00423 -0.00423 0.00061 D68 0.00148 -0.00007 0.00000 -0.00294 -0.00294 -0.00145 D69 3.13827 -0.00005 0.00000 -0.00382 -0.00382 3.13445 D70 -3.13320 -0.00008 0.00000 -0.00358 -0.00358 -3.13678 D71 0.00359 -0.00006 0.00000 -0.00447 -0.00447 -0.00087 D72 3.12228 0.00007 0.00000 0.01478 0.01478 3.13706 D73 -0.01917 0.00015 0.00000 0.01578 0.01578 -0.00340 D74 -0.02619 0.00008 0.00000 0.01541 0.01541 -0.01078 D75 3.11554 0.00016 0.00000 0.01642 0.01642 3.13196 D76 -0.00683 0.00013 0.00000 0.00535 0.00535 -0.00149 D77 3.13643 0.00002 0.00000 0.00128 0.00129 3.13772 D78 3.13962 0.00011 0.00000 0.00624 0.00624 -3.13732 D79 -0.00030 0.00000 0.00000 0.00218 0.00218 0.00188 D80 -2.13060 -0.00004 0.00000 -0.00267 -0.00267 -2.13327 D81 -0.00769 0.00008 0.00000 0.00243 0.00244 -0.00525 D82 -3.13496 -0.00005 0.00000 -0.00392 -0.00392 -3.13888 D83 3.13033 0.00005 0.00000 0.00292 0.00293 3.13326 D84 0.00306 -0.00008 0.00000 -0.00343 -0.00343 -0.00037 Item Value Threshold Converged? Maximum Force 0.002837 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.595036 0.001800 NO RMS Displacement 0.137591 0.001200 NO Predicted change in Energy=-6.943792D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988367 -0.976085 -0.696445 2 8 0 -6.242329 -0.421033 0.389894 3 6 0 -4.919367 -0.133374 0.182991 4 6 0 -4.239350 -0.347720 -1.025086 5 6 0 -2.882325 -0.014531 -1.122557 6 6 0 -2.179453 0.532680 -0.042360 7 6 0 -0.701260 0.873994 -0.149585 8 6 0 0.175838 -0.365500 -0.146671 9 6 0 1.625310 -0.193135 -0.173471 10 6 0 2.289642 0.944324 0.366785 11 6 0 3.670671 1.030790 0.413941 12 6 0 4.452516 -0.027919 -0.085535 13 6 0 3.834542 -1.169835 -0.632161 14 6 0 2.453912 -1.239748 -0.670942 15 1 0 1.981172 -2.124600 -1.098584 16 1 0 4.446524 -1.979603 -1.021580 17 7 0 5.879911 0.059478 -0.044847 18 8 0 6.556589 -0.888577 -0.486647 19 8 0 6.410990 1.080412 0.432251 20 1 0 4.159323 1.909474 0.827427 21 1 0 1.705882 1.777749 0.752678 22 1 0 -0.156786 -1.079476 -0.913128 23 1 0 -0.445673 1.511772 0.711517 24 6 0 -2.881422 0.747227 1.154935 25 6 0 -4.231114 0.418767 1.274990 26 1 0 -4.768527 0.591141 2.207378 27 1 0 -2.364798 1.182680 2.011622 28 1 0 -2.369198 -0.182230 -2.069346 29 1 0 -4.746448 -0.768246 -1.890074 30 1 0 -8.004155 -1.119136 -0.316794 31 1 0 -7.009602 -0.288672 -1.554593 32 1 0 -6.572438 -1.945027 -1.008733 33 8 0 -0.432443 1.630005 -1.364679 34 1 0 -1.012909 2.403718 -1.369661 35 1 0 -0.070394 -0.995456 0.963629 36 8 0 -0.305055 -1.675943 2.116580 37 1 0 -1.240887 -1.517224 2.298689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429961 0.000000 3 C 2.400902 1.369594 0.000000 4 C 2.839004 2.453461 1.402789 0.000000 5 C 4.238601 3.707072 2.422420 1.400725 0.000000 6 C 5.082307 4.195637 2.828699 2.446227 1.400105 7 C 6.576439 5.715906 4.349462 3.844107 2.548174 8 C 7.211165 6.440796 5.111132 4.501756 3.229224 9 C 8.664984 7.891075 6.554649 5.928185 4.609928 10 C 9.534143 8.640560 7.291435 6.799590 5.466881 11 C 10.903009 10.018780 8.671642 8.157176 6.811408 12 C 11.496349 10.712623 9.376322 8.748346 7.407799 13 C 10.824834 10.156212 8.852663 8.125145 6.833119 14 C 9.445994 8.798879 7.504565 6.761722 5.493682 15 H 9.051709 8.528991 7.295536 6.469745 5.301563 16 H 11.483444 10.893713 9.621822 8.837842 7.588394 17 N 12.926312 12.139547 10.803402 10.174778 8.828573 18 O 13.546863 12.837415 11.520256 10.822880 9.500602 19 O 13.603158 12.742159 11.397912 10.844036 9.485886 20 H 11.615491 10.668508 9.327975 8.891818 7.555728 21 H 9.234367 8.254715 6.918877 6.559256 5.270713 22 H 6.835799 6.258215 4.977827 4.149136 2.933689 23 H 7.139932 6.118856 4.795809 4.567875 3.410381 24 C 4.823320 3.639481 2.423500 2.792019 2.401509 25 C 3.665326 2.352371 1.403928 2.424442 2.784818 26 H 3.976943 2.549478 2.155416 3.407391 3.874669 27 H 5.776788 4.498571 3.406128 3.882997 3.394735 28 H 4.883829 4.594130 3.402759 2.148333 1.089877 29 H 2.548362 2.748903 2.174985 1.087288 2.152237 30 H 1.093811 2.022569 3.276802 3.907751 5.301183 31 H 1.099729 2.094578 2.722573 2.821022 4.158873 32 H 1.099714 2.094680 2.726708 2.827536 4.166138 33 O 7.086493 6.406252 5.063326 4.303401 2.960582 34 H 6.897999 6.198555 4.909987 4.254299 3.066546 35 H 7.114392 6.225104 4.986493 4.664198 3.636116 36 O 7.284887 6.309316 5.235471 5.207007 4.460338 37 H 6.503629 5.464390 4.463455 4.626662 4.081339 6 7 8 9 10 6 C 0.000000 7 C 1.520870 0.000000 8 C 2.522896 1.518438 0.000000 9 C 3.875593 2.559739 1.459930 0.000000 10 C 4.506625 3.035965 2.539182 1.423738 0.000000 11 C 5.888997 4.410888 3.804967 2.454903 1.384536 12 C 6.655761 5.232491 4.290416 2.833394 2.414098 13 C 6.278102 4.998361 3.777403 2.458667 2.802548 14 C 5.000469 3.833384 2.495755 1.424590 2.423641 15 H 5.048520 4.133716 2.694402 2.170951 3.414785 16 H 7.153601 5.950048 4.648608 3.445287 3.889607 17 N 8.073244 6.632211 5.720789 4.264034 3.720540 18 O 8.862042 7.476406 6.411176 4.989913 4.721727 19 O 8.620962 7.138995 6.426736 4.989144 4.124113 20 H 6.544629 5.064784 4.689619 3.441509 2.153929 21 H 4.156695 2.724920 2.782693 2.179135 1.088249 22 H 2.729188 2.166909 1.099025 2.123336 3.423296 23 H 2.129072 1.101627 2.155670 2.824692 2.814745 24 C 1.404388 2.543805 3.504165 4.791615 5.234494 25 C 2.440840 3.833603 4.696532 6.063840 6.604643 26 H 3.430458 4.709345 5.559087 6.867655 7.302758 27 H 2.162336 2.744715 3.675585 4.752732 4.942279 28 H 2.157723 2.753744 3.194913 4.421600 5.376676 29 H 3.419929 4.699978 5.237419 6.623955 7.585043 30 H 6.060607 7.571842 8.216397 9.674947 10.520808 31 H 5.127554 6.566660 7.322479 8.745189 9.575381 32 H 5.135291 6.569302 6.984073 8.424360 9.422147 33 O 2.450448 1.456115 2.415696 2.996191 3.298162 34 H 2.573585 1.981355 3.252290 3.890336 4.006485 35 H 2.792014 2.265409 1.300093 2.193656 3.112675 36 O 3.612811 3.434335 2.659103 3.342060 4.081671 37 H 3.250157 3.464558 3.051781 4.009972 4.717639 11 12 13 14 15 11 C 0.000000 12 C 1.407701 0.000000 13 C 2.442116 1.408781 0.000000 14 C 2.795142 2.409491 1.382943 0.000000 15 H 3.885695 3.395567 2.136377 1.090561 0.000000 16 H 3.424198 2.164552 1.087149 2.154259 2.470812 17 N 2.456557 1.430647 2.457577 3.717183 4.591375 18 O 3.580998 2.308408 2.740405 4.121801 4.778772 19 O 2.740829 2.309139 3.582551 4.717907 5.677926 20 H 1.087124 2.161702 3.423161 3.882157 4.972687 21 H 2.129105 3.392202 3.890658 3.419288 4.327965 22 H 4.567687 4.799619 4.002225 2.626801 2.386953 23 H 4.155020 5.195979 5.226541 4.229616 4.731728 24 C 6.599955 7.478386 7.209231 5.978937 6.080342 25 C 7.972088 8.800908 8.438938 7.157297 7.120047 26 H 8.638853 9.521991 9.229128 7.987522 7.991437 27 H 6.245202 7.234597 7.138329 6.023643 6.284818 28 H 6.642149 7.105990 6.444164 5.131887 4.862191 29 H 8.910270 9.403477 8.681993 7.318045 6.908475 30 H 11.893600 12.506513 11.843005 10.464756 10.066226 31 H 10.940034 11.558818 10.918919 9.552146 9.187633 32 H 10.761077 11.228410 10.442603 9.060160 8.555966 33 O 4.511995 5.314861 5.155855 4.128898 4.471398 34 H 5.196354 6.118228 6.067287 5.077588 5.435409 35 H 4.289918 4.742740 4.222023 3.017221 3.120354 36 O 5.102135 5.495432 4.994796 3.946194 3.970567 37 H 5.845345 6.349598 5.871162 4.748394 4.721444 16 17 18 19 20 16 H 0.000000 17 N 2.677024 0.000000 18 O 2.434926 1.245748 0.000000 19 O 3.916177 1.245782 2.177726 0.000000 20 H 4.315812 2.672784 3.911875 2.431772 0.000000 21 H 4.977630 4.583777 5.672264 4.767283 2.458111 22 H 4.691743 6.204259 6.729616 7.043496 5.531017 23 H 6.255151 6.534084 7.498597 6.875892 4.623590 24 C 8.116132 8.869804 9.718369 9.326425 7.143540 25 C 9.291276 10.203131 11.008499 10.695904 8.533577 26 H 10.097131 10.896991 11.734802 11.330139 9.129554 27 H 8.099041 8.571224 9.493293 8.917361 6.670435 28 H 7.126178 8.497341 9.092498 9.216504 7.442318 29 H 9.313023 10.817093 11.390467 11.545525 9.688537 30 H 12.500261 13.936655 14.563559 14.601215 12.586973 31 H 11.592505 12.982299 13.621378 13.635771 11.629736 32 H 11.019023 12.649431 13.181806 13.408919 11.549863 33 O 6.078758 6.637343 7.480692 7.096731 5.095856 34 H 7.009998 7.400105 8.301579 7.753212 5.641228 35 H 5.031118 6.126666 6.784661 6.826414 5.132999 36 O 5.702434 6.777703 7.380982 7.452497 5.869225 37 H 6.601865 7.660543 8.303851 8.293523 6.562708 21 22 23 24 25 21 H 0.000000 22 H 3.795810 0.000000 23 H 2.168324 3.072050 0.000000 24 C 4.718807 3.877804 2.591143 0.000000 25 C 6.112901 4.861351 3.980166 1.394262 0.000000 26 H 6.741080 5.813490 4.666072 2.166371 1.089896 27 H 4.302265 4.306603 2.341285 1.091069 2.146933 28 H 5.330254 2.652669 3.781903 3.394444 3.874598 29 H 7.422856 4.702796 5.519368 3.879054 3.419386 30 H 10.189236 7.870094 8.069061 5.647273 4.374330 31 H 9.249501 6.928055 7.173703 5.045444 4.028277 32 H 9.246199 6.474481 7.241959 5.055026 4.035432 33 O 3.012883 2.760647 2.079602 3.622879 4.781721 34 H 3.505422 3.615800 2.334229 3.550899 4.614223 35 H 3.300049 1.880622 2.547664 3.312917 4.405515 36 O 4.222805 3.091422 3.486475 3.665267 4.528799 37 H 4.682996 3.417992 3.510883 3.021136 3.706410 26 27 28 29 30 26 H 0.000000 27 H 2.483173 0.000000 28 H 4.964398 4.303173 0.000000 29 H 4.317121 4.970070 2.454969 0.000000 30 H 4.445873 6.520906 5.975112 3.634692 0.000000 31 H 4.466421 6.037961 4.670081 2.337607 1.791912 32 H 4.475446 6.050564 4.679698 2.344315 1.791839 33 O 5.713183 3.915802 2.744407 4.963697 8.123217 34 H 5.494116 3.840783 3.002700 4.926611 7.899148 35 H 5.112402 3.332696 3.891628 5.482766 8.037371 36 O 5.007044 3.524952 4.900392 6.050055 8.093669 37 H 4.110691 2.938548 4.704787 5.513226 7.262301 31 32 33 34 35 31 H 0.000000 32 H 1.797940 0.000000 33 O 6.853934 7.113866 0.000000 34 H 6.575979 7.067546 0.967263 0.000000 35 H 7.415767 6.860646 3.527768 4.229298 0.000000 36 O 7.768719 7.008571 4.802571 5.412815 1.359200 37 H 7.045225 6.288679 4.896826 5.374249 1.850590 36 37 36 O 0.000000 37 H 0.966508 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.003003 -0.654724 -0.834142 2 8 0 -6.247280 -0.315597 0.331475 3 6 0 -4.917563 -0.026602 0.176172 4 6 0 -4.239510 -0.041788 -1.051766 5 6 0 -2.874981 0.272092 -1.091408 6 6 0 -2.162576 0.605566 0.066852 7 6 0 -0.676700 0.926370 0.018852 8 6 0 0.171841 -0.314301 -0.196473 9 6 0 1.624937 -0.173210 -0.194814 10 6 0 2.313688 0.836616 0.535188 11 6 0 3.696206 0.881786 0.594729 12 6 0 4.454944 -0.090842 -0.083454 13 6 0 3.812454 -1.105002 -0.820577 14 6 0 2.430691 -1.135355 -0.868976 15 1 0 1.938963 -1.920640 -1.444175 16 1 0 4.406777 -1.847958 -1.346589 17 7 0 5.883853 -0.044686 -0.030187 18 8 0 6.539832 -0.916076 -0.632067 19 8 0 6.436887 0.864552 0.617435 20 1 0 4.203737 1.663113 1.154890 21 1 0 1.748128 1.602826 1.061828 22 1 0 -0.175031 -0.875319 -1.075560 23 1 0 -0.408829 1.397592 0.977902 24 6 0 -2.862542 0.623341 1.284242 25 6 0 -4.219691 0.309996 1.346937 26 1 0 -4.755426 0.328839 2.295887 27 1 0 -2.338315 0.890197 2.203157 28 1 0 -2.363381 0.260927 -2.053683 29 1 0 -4.753853 -0.292717 -1.976256 30 1 0 -8.022768 -0.838658 -0.483900 31 1 0 -7.006317 0.172550 -1.558719 32 1 0 -6.608514 -1.563354 -1.311783 33 8 0 -0.387552 1.876972 -1.045583 34 1 0 -0.950176 2.652731 -0.914239 35 1 0 -0.091578 -1.123008 0.786810 36 8 0 -0.344693 -1.989180 1.803227 37 1 0 -1.277121 -1.843347 2.011669 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0565706 0.0962154 0.0955820 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.7746722098 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.31D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.64D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.977387 0.211456 0.001117 0.000424 Ang= 24.42 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 24986988. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2737. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2098 754. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2737. Iteration 1 A^-1*A deviation from orthogonality is 1.91D-15 for 1811 1053. Error on total polarization charges = 0.02723 SCF Done: E(RB3LYP) = -1012.24862805 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0062 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 0.000004261 -0.000019328 0.000030461 2 8 -0.000007822 0.000066924 -0.000031707 3 6 -0.000009281 -0.000051759 0.000076800 4 6 0.000060205 0.000007552 -0.000055328 5 6 0.000067503 -0.000305193 0.000085372 6 6 -0.000006297 0.000146129 0.000214040 7 6 -0.000046354 -0.000011310 -0.000093787 8 6 0.000049847 -0.000079505 -0.000313421 9 6 -0.000124877 0.000049639 0.000002932 10 6 0.000073344 -0.000035588 0.000195972 11 6 -0.000040345 0.000032777 -0.000011732 12 6 0.000069161 -0.000002409 0.000000770 13 6 -0.000022298 -0.000021290 0.000011226 14 6 0.000025766 -0.000001791 -0.000067754 15 1 -0.000007114 -0.000007975 -0.000011978 16 1 -0.000008596 0.000007021 -0.000016301 17 7 -0.000098352 -0.000011018 -0.000002636 18 8 0.000025311 -0.000016228 -0.000035966 19 8 0.000042868 0.000007253 0.000055758 20 1 0.000001658 0.000017308 -0.000013783 21 1 -0.000003465 -0.000010533 0.000012115 22 1 0.000021072 -0.000073259 0.000064496 23 1 0.000043052 -0.000201547 0.000125612 24 6 -0.000064752 0.000254179 -0.000121996 25 6 0.000014890 -0.000029217 0.000021369 26 1 0.000006742 -0.000001434 0.000001464 27 1 0.000002337 -0.000014081 0.000014285 28 1 0.000004321 0.000011413 -0.000030589 29 1 0.000013051 -0.000005471 -0.000026693 30 1 0.000000609 -0.000003709 0.000007641 31 1 -0.000026337 0.000009909 0.000015861 32 1 0.000014068 0.000003635 -0.000009348 33 8 -0.000002864 0.000304508 -0.000206184 34 1 -0.000043862 -0.000088790 -0.000000957 35 1 0.000045900 0.000104293 0.000006551 36 8 -0.000031151 0.000087893 0.000042962 37 1 -0.000042199 -0.000119000 0.000064471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000313421 RMS 0.000082423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223592 RMS 0.000060111 Search for a saddle point. Step number 64 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06051 0.00054 0.00190 0.00407 0.00425 Eigenvalues --- 0.00446 0.00603 0.00676 0.01363 0.01453 Eigenvalues --- 0.01619 0.01704 0.01746 0.01800 0.01838 Eigenvalues --- 0.01997 0.02024 0.02075 0.02149 0.02274 Eigenvalues --- 0.02299 0.02398 0.02448 0.02528 0.02723 Eigenvalues --- 0.02791 0.02809 0.02858 0.03223 0.04254 Eigenvalues --- 0.04571 0.04991 0.05389 0.06424 0.06714 Eigenvalues --- 0.07597 0.07899 0.08309 0.08406 0.09686 Eigenvalues --- 0.10786 0.10796 0.11081 0.11346 0.11412 Eigenvalues --- 0.11732 0.11765 0.12348 0.12457 0.12556 Eigenvalues --- 0.12865 0.15072 0.16018 0.16818 0.17320 Eigenvalues --- 0.17807 0.18077 0.18108 0.18414 0.18844 Eigenvalues --- 0.19421 0.19787 0.21040 0.21739 0.21886 Eigenvalues --- 0.22146 0.24126 0.25582 0.27970 0.29321 Eigenvalues --- 0.32093 0.32682 0.32996 0.33155 0.33895 Eigenvalues --- 0.34036 0.34279 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36518 Eigenvalues --- 0.36714 0.36788 0.37427 0.39420 0.40389 Eigenvalues --- 0.41127 0.41960 0.44200 0.44874 0.45251 Eigenvalues --- 0.45916 0.46421 0.49083 0.49874 0.50503 Eigenvalues --- 0.51794 0.52328 0.52351 0.52579 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 -0.82462 0.52177 -0.06350 -0.05510 -0.05359 D39 D33 D35 D36 R17 1 -0.05316 -0.05139 0.05026 -0.04666 -0.04641 RFO step: Lambda0=2.402140523D-08 Lambda=-1.33253671D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06488705 RMS(Int)= 0.00123125 Iteration 2 RMS(Cart)= 0.00192844 RMS(Int)= 0.00000445 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70223 -0.00002 0.00000 0.00010 0.00010 2.70233 R2 2.06700 0.00000 0.00000 -0.00002 -0.00002 2.06699 R3 2.07819 -0.00000 0.00000 0.00002 0.00002 2.07821 R4 2.07816 0.00000 0.00000 -0.00006 -0.00006 2.07810 R5 2.58816 0.00000 0.00000 -0.00049 -0.00049 2.58767 R6 2.65089 0.00010 0.00000 0.00113 0.00113 2.65202 R7 2.65304 -0.00000 0.00000 -0.00055 -0.00055 2.65249 R8 2.64699 -0.00003 0.00000 -0.00116 -0.00116 2.64582 R9 2.05468 0.00002 0.00000 0.00002 0.00002 2.05469 R10 2.64581 0.00001 0.00000 0.00119 0.00119 2.64701 R11 2.05957 0.00003 0.00000 0.00038 0.00038 2.05995 R12 2.87403 -0.00008 0.00000 -0.00176 -0.00176 2.87227 R13 2.65391 -0.00004 0.00000 -0.00076 -0.00076 2.65315 R14 2.86943 0.00005 0.00000 -0.00072 -0.00072 2.86871 R15 2.08177 -0.00008 0.00000 -0.00046 -0.00045 2.08132 R16 2.75166 0.00019 0.00000 0.00534 0.00534 2.75700 R17 2.75887 -0.00007 0.00000 -0.00075 -0.00075 2.75812 R18 2.07686 -0.00000 0.00000 -0.00055 -0.00055 2.07631 R19 2.45682 0.00007 0.00000 0.00058 0.00058 2.45740 R20 2.69047 0.00007 0.00000 0.00065 0.00065 2.69113 R21 2.69209 0.00002 0.00000 0.00018 0.00018 2.69226 R22 2.61639 -0.00000 0.00000 -0.00041 -0.00041 2.61598 R23 2.05649 -0.00000 0.00000 0.00020 0.00020 2.05669 R24 2.66017 0.00005 0.00000 0.00049 0.00049 2.66066 R25 2.05437 0.00001 0.00000 0.00001 0.00001 2.05437 R26 2.66221 0.00002 0.00000 0.00003 0.00003 2.66224 R27 2.70353 -0.00003 0.00000 -0.00060 -0.00060 2.70293 R28 2.61338 -0.00003 0.00000 0.00001 0.00001 2.61339 R29 2.05441 -0.00000 0.00000 -0.00000 -0.00000 2.05441 R30 2.06086 0.00001 0.00000 0.00006 0.00006 2.06092 R31 2.35412 0.00004 0.00000 0.00028 0.00028 2.35441 R32 2.35419 0.00005 0.00000 0.00026 0.00026 2.35445 R33 3.92988 0.00010 0.00000 0.00443 0.00442 3.93430 R34 2.63477 -0.00004 0.00000 0.00049 0.00049 2.63527 R35 2.06182 0.00001 0.00000 0.00007 0.00007 2.06190 R36 2.05960 -0.00000 0.00000 -0.00003 -0.00003 2.05958 R37 1.82786 -0.00004 0.00000 -0.00012 -0.00012 1.82774 R38 2.56852 0.00012 0.00000 0.00121 0.00121 2.56973 R39 1.82644 0.00003 0.00000 0.00020 0.00020 1.82663 A1 1.84584 -0.00001 0.00000 -0.00020 -0.00020 1.84563 A2 1.93934 -0.00000 0.00000 -0.00024 -0.00024 1.93911 A3 1.93950 0.00001 0.00000 0.00028 0.00028 1.93978 A4 1.91204 -0.00001 0.00000 -0.00012 -0.00012 1.91192 A5 1.91195 0.00001 0.00000 0.00004 0.00004 1.91198 A6 1.91395 0.00001 0.00000 0.00023 0.00023 1.91418 A7 2.06090 0.00008 0.00000 0.00072 0.00072 2.06162 A8 2.17276 0.00007 0.00000 -0.00025 -0.00024 2.17252 A9 2.02488 -0.00007 0.00000 0.00000 0.00000 2.02489 A10 2.08553 0.00000 0.00000 0.00024 0.00024 2.08577 A11 2.08658 -0.00002 0.00000 -0.00019 -0.00019 2.08639 A12 2.11546 0.00004 0.00000 0.00006 0.00006 2.11552 A13 2.08114 -0.00002 0.00000 0.00013 0.00013 2.08127 A14 2.12426 -0.00002 0.00000 0.00002 0.00002 2.12427 A15 2.07142 0.00001 0.00000 -0.00122 -0.00122 2.07020 A16 2.08749 0.00001 0.00000 0.00119 0.00118 2.08867 A17 2.11911 -0.00004 0.00000 -0.00117 -0.00118 2.11793 A18 2.05615 0.00004 0.00000 0.00001 0.00001 2.05617 A19 2.10788 0.00000 0.00000 0.00121 0.00120 2.10908 A20 1.95853 -0.00009 0.00000 0.00383 0.00383 1.96236 A21 1.87582 -0.00003 0.00000 -0.00154 -0.00154 1.87428 A22 1.93348 0.00002 0.00000 -0.00283 -0.00284 1.93064 A23 1.91460 -0.00001 0.00000 -0.00165 -0.00165 1.91295 A24 1.89524 0.00012 0.00000 0.00191 0.00192 1.89716 A25 2.06813 0.00008 0.00000 0.00093 0.00092 2.06905 A26 1.93279 -0.00002 0.00000 0.00346 0.00347 1.93626 A27 1.86270 -0.00000 0.00000 -0.00926 -0.00926 1.85343 A28 1.94377 0.00003 0.00000 0.00028 0.00027 1.94403 A29 1.83477 -0.00012 0.00000 0.00002 0.00001 1.83478 A30 1.79618 0.00002 0.00000 0.00420 0.00421 1.80039 A31 2.15391 0.00005 0.00000 -0.00055 -0.00055 2.15336 A32 2.09110 -0.00005 0.00000 0.00065 0.00065 2.09175 A33 2.03539 -0.00000 0.00000 -0.00026 -0.00026 2.03513 A34 2.12733 -0.00000 0.00000 0.00012 0.00012 2.12745 A35 2.08990 -0.00000 0.00000 -0.00014 -0.00014 2.08976 A36 2.06594 0.00001 0.00000 0.00003 0.00003 2.06597 A37 2.08857 -0.00001 0.00000 0.00010 0.00010 2.08867 A38 2.10805 0.00000 0.00000 0.00004 0.00004 2.10810 A39 2.08655 0.00001 0.00000 -0.00014 -0.00014 2.08641 A40 2.09862 -0.00000 0.00000 -0.00020 -0.00020 2.09842 A41 2.09221 0.00004 0.00000 0.00007 0.00007 2.09228 A42 2.09233 -0.00003 0.00000 0.00014 0.00014 2.09247 A43 2.08264 0.00001 0.00000 0.00016 0.00016 2.08279 A44 2.08957 0.00000 0.00000 -0.00003 -0.00003 2.08953 A45 2.11097 -0.00001 0.00000 -0.00012 -0.00012 2.11084 A46 2.13381 0.00000 0.00000 0.00009 0.00009 2.13390 A47 2.07247 -0.00000 0.00000 -0.00015 -0.00015 2.07232 A48 2.07690 0.00000 0.00000 0.00006 0.00006 2.07696 A49 2.07759 -0.00001 0.00000 0.00024 0.00024 2.07783 A50 2.07863 0.00004 0.00000 -0.00001 -0.00001 2.07862 A51 2.12696 -0.00002 0.00000 -0.00023 -0.00023 2.12673 A52 2.11915 -0.00000 0.00000 0.00014 0.00014 2.11928 A53 2.08713 0.00001 0.00000 -0.00014 -0.00014 2.08699 A54 2.07691 -0.00001 0.00000 0.00001 0.00001 2.07691 A55 2.09467 0.00000 0.00000 -0.00022 -0.00022 2.09445 A56 2.07817 0.00000 0.00000 0.00017 0.00017 2.07834 A57 2.11032 -0.00000 0.00000 0.00005 0.00005 2.11037 A58 1.88474 -0.00005 0.00000 -0.00241 -0.00244 1.88230 A59 1.61761 -0.00002 0.00000 0.00947 0.00951 1.62712 A60 1.81809 0.00021 0.00000 0.00459 0.00459 1.82268 A61 3.15658 0.00006 0.00000 -0.00509 -0.00509 3.15150 A62 3.12292 -0.00002 0.00000 0.00273 0.00273 3.12565 D1 -3.13659 -0.00003 0.00000 -0.00319 -0.00319 -3.13978 D2 -1.06315 -0.00005 0.00000 -0.00358 -0.00358 -1.06673 D3 1.07319 -0.00004 0.00000 -0.00326 -0.00326 1.06993 D4 -0.00195 -0.00001 0.00000 -0.00158 -0.00158 -0.00353 D5 3.13374 -0.00002 0.00000 -0.00177 -0.00177 3.13197 D6 3.14129 -0.00000 0.00000 -0.00042 -0.00041 3.14088 D7 0.00018 -0.00001 0.00000 -0.00050 -0.00050 -0.00032 D8 0.00580 0.00001 0.00000 -0.00022 -0.00022 0.00558 D9 -3.13531 0.00000 0.00000 -0.00031 -0.00031 -3.13562 D10 -3.13821 0.00002 0.00000 0.00183 0.00183 -3.13638 D11 -0.00443 0.00001 0.00000 0.00166 0.00166 -0.00278 D12 -0.00221 0.00001 0.00000 0.00165 0.00165 -0.00056 D13 3.13156 0.00000 0.00000 0.00148 0.00148 3.13304 D14 -0.00210 -0.00002 0.00000 -0.00115 -0.00115 -0.00325 D15 -3.13618 -0.00000 0.00000 0.00136 0.00136 -3.13483 D16 3.13902 -0.00002 0.00000 -0.00107 -0.00107 3.13796 D17 0.00494 0.00000 0.00000 0.00144 0.00144 0.00638 D18 3.12652 -0.00001 0.00000 0.00681 0.00681 3.13332 D19 -0.00511 0.00001 0.00000 0.00105 0.00105 -0.00405 D20 -0.02265 -0.00003 0.00000 0.00427 0.00426 -0.01839 D21 3.12891 -0.00000 0.00000 -0.00149 -0.00149 3.12742 D22 -1.28246 0.00012 0.00000 0.08216 0.08216 -1.20030 D23 2.89438 0.00021 0.00000 0.08290 0.08290 2.97729 D24 0.83903 0.00022 0.00000 0.08526 0.08526 0.92429 D25 1.84887 0.00010 0.00000 0.08808 0.08808 1.93695 D26 -0.25747 0.00018 0.00000 0.08882 0.08882 -0.16865 D27 -2.31282 0.00020 0.00000 0.09118 0.09118 -2.22164 D28 0.00880 0.00001 0.00000 0.00041 0.00041 0.00921 D29 -3.12970 -0.00002 0.00000 -0.00234 -0.00234 -3.13204 D30 -3.12289 0.00003 0.00000 -0.00529 -0.00530 -3.12819 D31 0.02180 0.00001 0.00000 -0.00805 -0.00805 0.01375 D32 -3.08651 0.00019 0.00000 0.01389 0.01389 -3.07262 D33 0.91973 0.00009 0.00000 0.00899 0.00899 0.92872 D34 -1.02289 0.00008 0.00000 0.00731 0.00731 -1.01557 D35 -1.00272 0.00009 0.00000 0.01330 0.01330 -0.98943 D36 3.00352 -0.00001 0.00000 0.00840 0.00839 3.01191 D37 1.06090 -0.00002 0.00000 0.00671 0.00672 1.06762 D38 1.05344 0.00014 0.00000 0.01360 0.01360 1.06704 D39 -1.22351 0.00005 0.00000 0.00870 0.00870 -1.21481 D40 3.11706 0.00004 0.00000 0.00702 0.00702 3.12408 D41 0.95594 -0.00005 0.00000 -0.02966 -0.02965 0.92629 D42 3.11424 -0.00006 0.00000 -0.02542 -0.02542 3.08882 D43 0.49779 0.00012 0.00000 0.02635 0.02635 0.52413 D44 -2.72663 0.00006 0.00000 0.02381 0.02381 -2.70281 D45 2.76975 0.00019 0.00000 0.03272 0.03272 2.80247 D46 -0.45466 0.00014 0.00000 0.03019 0.03019 -0.42447 D47 -1.58042 0.00016 0.00000 0.03772 0.03773 -1.54269 D48 1.47836 0.00011 0.00000 0.03519 0.03519 1.51355 D49 0.58508 0.00003 0.00000 0.02775 0.02774 0.61282 D50 2.79824 0.00006 0.00000 0.02373 0.02373 2.82197 D51 -1.45329 0.00004 0.00000 0.02676 0.02677 -1.42652 D52 3.05628 -0.00005 0.00000 -0.00305 -0.00304 3.05324 D53 -0.09015 -0.00003 0.00000 -0.00158 -0.00158 -0.09173 D54 -0.00494 0.00000 0.00000 -0.00063 -0.00063 -0.00556 D55 3.13182 0.00002 0.00000 0.00084 0.00084 3.13266 D56 -3.05971 0.00003 0.00000 0.00268 0.00268 -3.05702 D57 0.08427 0.00004 0.00000 0.00329 0.00329 0.08755 D58 0.00457 -0.00001 0.00000 0.00030 0.00030 0.00487 D59 -3.13464 -0.00001 0.00000 0.00090 0.00090 -3.13374 D60 0.00224 -0.00000 0.00000 0.00001 0.00001 0.00225 D61 3.13796 0.00001 0.00000 0.00069 0.00069 3.13865 D62 -3.13458 -0.00002 0.00000 -0.00143 -0.00143 -3.13601 D63 0.00115 -0.00002 0.00000 -0.00076 -0.00076 0.00039 D64 0.00108 0.00001 0.00000 0.00095 0.00095 0.00203 D65 3.13641 0.00002 0.00000 0.00169 0.00169 3.13810 D66 -3.13471 0.00000 0.00000 0.00029 0.00029 -3.13443 D67 0.00061 0.00001 0.00000 0.00103 0.00103 0.00164 D68 -0.00145 -0.00002 0.00000 -0.00127 -0.00127 -0.00272 D69 3.13445 -0.00001 0.00000 -0.00145 -0.00145 3.13300 D70 -3.13678 -0.00003 0.00000 -0.00201 -0.00201 -3.13879 D71 -0.00087 -0.00002 0.00000 -0.00219 -0.00219 -0.00306 D72 3.13706 0.00002 0.00000 0.00585 0.00585 -3.14028 D73 -0.00340 0.00005 0.00000 0.00621 0.00621 0.00282 D74 -0.01078 0.00003 0.00000 0.00658 0.00658 -0.00419 D75 3.13196 0.00006 0.00000 0.00695 0.00695 3.13890 D76 -0.00149 0.00002 0.00000 0.00063 0.00063 -0.00086 D77 3.13772 0.00001 0.00000 0.00002 0.00003 3.13774 D78 -3.13732 0.00001 0.00000 0.00082 0.00082 -3.13651 D79 0.00188 0.00000 0.00000 0.00021 0.00021 0.00209 D80 -2.13327 0.00003 0.00000 0.02347 0.02346 -2.10981 D81 -0.00525 -0.00002 0.00000 -0.00176 -0.00176 -0.00702 D82 -3.13888 -0.00001 0.00000 -0.00159 -0.00159 -3.14047 D83 3.13326 0.00001 0.00000 0.00098 0.00097 3.13423 D84 -0.00037 0.00002 0.00000 0.00115 0.00115 0.00078 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.290050 0.001800 NO RMS Displacement 0.065164 0.001200 NO Predicted change in Energy=-7.039355D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.979925 -0.998627 -0.671756 2 8 0 -6.248349 -0.378160 0.388789 3 6 0 -4.921591 -0.107224 0.185359 4 6 0 -4.222915 -0.400541 -0.995874 5 6 0 -2.864181 -0.076865 -1.092743 6 6 0 -2.177102 0.539221 -0.038979 7 6 0 -0.699347 0.877343 -0.149096 8 6 0 0.178120 -0.361190 -0.173229 9 6 0 1.627393 -0.189051 -0.188050 10 6 0 2.290955 0.918935 0.412004 11 6 0 3.671638 1.000675 0.470068 12 6 0 4.454714 -0.032966 -0.078326 13 6 0 3.837723 -1.144355 -0.685646 14 6 0 2.457201 -1.210254 -0.734212 15 1 0 1.985323 -2.071319 -1.208860 16 1 0 4.450433 -1.933887 -1.113568 17 7 0 5.881682 0.049001 -0.024584 18 8 0 6.559599 -0.873673 -0.515872 19 8 0 6.411793 1.039881 0.513425 20 1 0 4.159511 1.856354 0.930110 21 1 0 1.706368 1.732263 0.837762 22 1 0 -0.150347 -1.059957 -0.954928 23 1 0 -0.438009 1.498458 0.722094 24 6 0 -2.897261 0.831860 1.130171 25 6 0 -4.249440 0.512688 1.250307 26 1 0 -4.800721 0.744629 2.161423 27 1 0 -2.392695 1.319784 1.965552 28 1 0 -2.337823 -0.305620 -2.019508 29 1 0 -4.717429 -0.875226 -1.839880 30 1 0 -8.000961 -1.117757 -0.297996 31 1 0 -6.988708 -0.364779 -1.570417 32 1 0 -6.560977 -1.984987 -0.918483 33 8 0 -0.439398 1.658275 -1.353706 34 1 0 -1.038019 2.417950 -1.349428 35 1 0 -0.075649 -1.006927 0.926616 36 8 0 -0.325441 -1.700888 2.069065 37 1 0 -1.267645 -1.561921 2.234220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430013 0.000000 3 C 2.401246 1.369334 0.000000 4 C 2.839694 2.453605 1.403387 0.000000 5 C 4.238658 3.706523 2.422273 1.400110 0.000000 6 C 5.082567 4.195191 2.828505 2.446253 1.400735 7 C 6.575568 5.714633 4.348400 3.842597 2.547055 8 C 7.203642 6.451020 5.118607 4.477433 3.190916 9 C 8.658828 7.899102 6.560131 5.909603 4.583153 10 C 9.528945 8.637286 7.288704 6.793647 5.461805 11 C 10.897557 10.015684 8.669030 8.150850 6.805909 12 C 11.490675 10.718811 9.380306 8.733742 7.388991 13 C 10.818638 10.172036 8.863401 8.100826 6.798587 14 C 9.439705 8.817035 7.517237 6.734096 5.452542 15 H 9.045154 8.556437 7.314846 6.432657 5.244904 16 H 11.477063 10.915186 9.636324 8.808630 7.546690 17 N 12.920421 12.144587 10.806442 10.161120 8.811749 18 O 13.540997 12.849415 11.528091 10.803557 9.474983 19 O 13.597730 12.739920 11.396012 10.837426 9.480010 20 H 11.610509 10.658782 9.320768 8.892022 7.560524 21 H 9.229739 8.242147 6.909355 6.562581 5.281071 22 H 6.835721 6.281405 4.997272 4.125811 2.889698 23 H 7.139672 6.114968 4.792579 4.569806 3.414907 24 C 4.823460 3.639174 2.423317 2.792175 2.401713 25 C 3.665234 2.351905 1.403635 2.424875 2.785031 26 H 3.976779 2.549218 2.155248 3.407903 3.874873 27 H 5.776945 4.498362 3.405988 3.883203 3.395010 28 H 4.883217 4.593188 3.402449 2.147186 1.090080 29 H 2.549241 2.749137 2.175569 1.087297 2.151772 30 H 1.093802 2.022455 3.276785 3.908332 5.301093 31 H 1.099742 2.094468 2.724344 2.825064 4.162065 32 H 1.099681 2.094896 2.726177 2.825419 4.163844 33 O 7.092438 6.397442 5.057249 4.322241 2.993056 34 H 6.887560 6.163373 4.879981 4.267605 3.102395 35 H 7.086881 6.227907 4.984183 4.611235 3.566334 36 O 7.231005 6.297125 5.216581 5.125921 4.368030 37 H 6.433672 5.441904 4.434557 4.529452 3.977814 6 7 8 9 10 6 C 0.000000 7 C 1.519938 0.000000 8 C 2.525041 1.518057 0.000000 9 C 3.876439 2.559772 1.459535 0.000000 10 C 4.506784 3.042774 2.538758 1.424084 0.000000 11 C 5.888958 4.416343 3.804362 2.455098 1.384318 12 C 6.656570 5.234311 4.290220 2.833751 2.414206 13 C 6.279389 4.996014 3.777382 2.458814 2.802587 14 C 5.002076 3.829388 2.495960 1.424685 2.423818 15 H 5.050675 4.126156 2.695005 2.170967 3.415001 16 H 7.155083 5.945877 4.648684 3.445372 3.889641 17 N 8.073693 6.634123 5.720224 4.264078 3.720311 18 O 8.863048 7.476154 6.411186 4.990273 4.721834 19 O 8.621190 7.143785 6.425976 4.989271 4.123859 20 H 6.544206 5.072638 4.688959 3.441742 2.153762 21 H 4.156124 2.737196 2.782120 2.179445 1.088355 22 H 2.739355 2.168847 1.098735 2.122954 3.427021 23 H 2.126925 1.101387 2.153952 2.818143 2.807000 24 C 1.403987 2.543505 3.546856 4.822080 5.238409 25 C 2.440809 3.833336 4.732167 6.090852 6.606403 26 H 3.430356 4.709287 5.609126 6.907419 7.306348 27 H 2.161921 2.744980 3.742879 4.803716 4.950835 28 H 2.159186 2.753624 3.121186 4.369297 5.370044 29 H 3.420112 4.698428 5.196957 6.592127 7.576770 30 H 6.060528 7.570743 8.214945 9.673664 10.515500 31 H 5.129724 6.566512 7.301751 8.728058 9.575492 32 H 5.134541 6.568378 6.971911 8.414768 9.410614 33 O 2.449572 1.458943 2.419317 3.007157 3.334544 34 H 2.558204 1.982162 3.253622 3.905083 4.053610 35 H 2.781915 2.257572 1.300398 2.193571 3.094283 36 O 3.590346 3.421596 2.660121 3.345710 4.056458 37 H 3.226351 3.457335 3.054145 4.016642 4.705184 11 12 13 14 15 11 C 0.000000 12 C 1.407962 0.000000 13 C 2.442215 1.408794 0.000000 14 C 2.795237 2.409616 1.382947 0.000000 15 H 3.885821 3.395716 2.136446 1.090594 0.000000 16 H 3.424336 2.164543 1.087148 2.154189 2.470776 17 N 2.456554 1.430330 2.457411 3.717037 4.591283 18 O 3.581281 2.308414 2.740565 4.121969 4.778974 19 O 2.740779 2.308967 3.582526 4.717892 5.677982 20 H 1.087128 2.161855 3.423226 3.882256 4.972817 21 H 2.129015 3.392441 3.890807 3.419541 4.328247 22 H 4.569943 4.798929 3.998042 2.621185 2.376640 23 H 4.147348 5.188898 5.219969 4.223764 4.726989 24 C 6.604139 7.500661 7.250008 6.026310 6.143219 25 C 7.974358 8.821865 8.479146 7.203185 7.183096 26 H 8.643327 9.554277 9.289606 8.055042 8.083239 27 H 6.254153 7.272851 7.205480 6.100106 6.383064 28 H 6.634607 7.069730 6.373385 5.046048 4.739665 29 H 8.901197 9.377669 8.636858 7.267053 6.837814 30 H 11.888113 12.504753 11.845059 10.467664 10.072974 31 H 10.939424 11.545056 10.890462 9.520465 9.142003 32 H 10.749356 11.218810 10.435221 9.053270 8.551667 33 O 4.545240 5.332844 5.157015 4.123410 4.450857 34 H 5.244054 6.147585 6.074824 5.075324 5.414230 35 H 4.275636 4.741592 4.234709 3.035625 3.152902 36 O 5.082506 5.499375 5.022957 3.980223 4.027609 37 H 5.837435 6.358535 5.896165 4.775954 4.764041 16 17 18 19 20 16 H 0.000000 17 N 2.676977 0.000000 18 O 2.435133 1.245898 0.000000 19 O 3.916291 1.245920 2.177840 0.000000 20 H 4.315922 2.672796 3.912075 2.431672 0.000000 21 H 4.977775 4.583695 5.672484 4.767139 2.458015 22 H 4.685733 6.203281 6.726874 7.044647 5.534719 23 H 6.248800 6.526633 7.491734 6.868305 4.616119 24 C 8.165312 8.889103 9.749384 9.331780 7.133557 25 C 9.341382 10.221545 11.039778 10.699665 8.521645 26 H 10.172702 10.925944 11.783195 11.336823 9.112510 27 H 8.178982 8.604698 9.545275 8.927823 6.655182 28 H 7.039346 8.465561 9.041444 9.207709 7.455852 29 H 9.257320 10.793083 11.354486 11.535392 9.691978 30 H 12.504736 13.934268 14.564235 14.595933 12.578977 31 H 11.555291 12.969492 13.598810 13.634107 11.639109 32 H 11.013256 12.639459 13.173709 13.397498 11.536987 33 O 6.072210 6.656754 7.489905 7.127931 5.138581 34 H 7.008367 7.432993 8.321862 7.801858 5.703157 35 H 5.050448 6.124505 6.791542 6.815208 5.112238 36 O 5.743902 6.780402 7.400672 7.437886 5.836608 37 H 6.636449 7.668777 8.324808 8.288805 6.545177 21 22 23 24 25 21 H 0.000000 22 H 3.802318 0.000000 23 H 2.160184 3.072562 0.000000 24 C 4.699960 3.933465 2.580465 0.000000 25 C 6.093374 4.913129 3.972123 1.394523 0.000000 26 H 6.713398 5.881680 4.655447 2.166622 1.089881 27 H 4.271342 4.384118 2.323555 1.091108 2.147204 28 H 5.354666 2.547039 3.792146 3.395190 3.874997 29 H 7.431954 4.655696 5.523723 3.879221 3.419733 30 H 10.180608 7.878264 8.067428 5.646983 4.373728 31 H 9.262896 6.901107 7.186022 5.046292 4.028649 32 H 9.233165 6.477128 7.233023 5.055139 4.035496 33 O 3.067950 2.762491 2.081943 3.590779 4.754963 34 H 3.575699 3.611014 2.344500 3.481504 4.549931 35 H 3.269043 1.883773 2.539702 3.374028 4.453598 36 O 4.175031 3.096124 3.473157 3.729691 4.579089 37 H 4.652580 3.416283 3.512939 3.099154 3.763402 26 27 28 29 30 26 H 0.000000 27 H 2.483498 0.000000 28 H 4.964784 4.304144 0.000000 29 H 4.317556 4.970288 2.453414 0.000000 30 H 4.445082 6.520575 5.974471 3.635631 0.000000 31 H 4.465949 6.038556 4.672891 2.343475 1.791839 32 H 4.476061 6.050929 4.676276 2.340772 1.791827 33 O 5.675563 3.866188 2.811440 4.995652 8.123922 34 H 5.411470 3.745691 3.091332 4.962218 7.879676 35 H 5.188353 3.444078 3.780068 5.405272 8.020132 36 O 5.100708 3.661791 4.765804 5.937266 8.053361 37 H 4.219964 3.105180 4.562650 5.382458 7.207422 31 32 33 34 35 31 H 0.000000 32 H 1.798067 0.000000 33 O 6.858073 7.136981 0.000000 34 H 6.572907 7.076343 0.967198 0.000000 35 H 7.378205 6.813257 3.526398 4.223306 0.000000 36 O 7.709095 6.920120 4.797116 5.399879 1.359841 37 H 6.974164 6.175588 4.891714 5.360470 1.854373 36 37 36 O 0.000000 37 H 0.966611 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.993223 -0.955216 -0.492641 2 8 0 -6.251480 -0.140418 0.418873 3 6 0 -4.918863 0.055300 0.172090 4 6 0 -4.223549 -0.493503 -0.916417 5 6 0 -2.858125 -0.224478 -1.069879 6 6 0 -2.160943 0.585498 -0.164375 7 6 0 -0.676191 0.863495 -0.333014 8 6 0 0.175310 -0.369646 -0.090520 9 6 0 1.627890 -0.233303 -0.131323 10 6 0 2.312937 0.962623 0.227127 11 6 0 3.694877 1.027282 0.276103 12 6 0 4.457572 -0.113868 -0.037632 13 6 0 3.819033 -1.315572 -0.402155 14 6 0 2.437561 -1.362754 -0.445171 15 1 0 1.948996 -2.294780 -0.731574 16 1 0 4.416194 -2.189413 -0.650536 17 7 0 5.885803 -0.050815 0.007384 18 8 0 6.545536 -1.069409 -0.274540 19 8 0 6.435139 1.020257 0.328864 20 1 0 4.199357 1.950656 0.549466 21 1 0 1.744394 1.858710 0.468585 22 1 0 -0.165733 -1.210399 -0.710233 23 1 0 -0.404102 1.648484 0.390044 24 6 0 -2.877720 1.131526 0.912316 25 6 0 -4.236554 0.871662 1.087622 26 1 0 -4.785120 1.300783 1.925936 27 1 0 -2.365146 1.773966 1.629990 28 1 0 -2.334371 -0.653278 -1.924330 29 1 0 -4.725775 -1.125014 -1.645237 30 1 0 -8.017439 -0.972834 -0.109139 31 1 0 -6.986570 -0.524305 -1.504423 32 1 0 -6.594333 -1.979526 -0.523848 33 8 0 -0.397044 1.368548 -1.672981 34 1 0 -0.979698 2.123906 -1.832419 35 1 0 -0.094581 -0.764686 1.118669 36 8 0 -0.361606 -1.197991 2.379665 37 1 0 -1.301111 -1.008726 2.505547 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0577481 0.0961293 0.0956190 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5451165132 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.52D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.981837 0.189727 0.000393 -0.000181 Ang= 21.87 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 54. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2816 393. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1890. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1243 922. Error on total polarization charges = 0.02725 SCF Done: E(RB3LYP) = -1012.24867772 A.U. after 16 cycles NFock= 16 Conv=0.71D-08 -V/T= 2.0062 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 0.000014961 -0.000002684 -0.000011794 2 8 -0.000041310 -0.000019056 0.000018304 3 6 0.000045000 0.000008504 -0.000035460 4 6 -0.000086813 0.000000403 0.000063054 5 6 0.000003581 0.000086702 0.000013560 6 6 0.000011957 -0.000153972 -0.000202248 7 6 0.000005568 0.000117627 -0.000079155 8 6 -0.000073539 0.000155122 0.000081941 9 6 0.000099380 -0.000013762 0.000003170 10 6 -0.000102000 0.000034121 -0.000123994 11 6 0.000037009 -0.000017431 -0.000022690 12 6 -0.000067852 0.000003205 -0.000009826 13 6 0.000027510 0.000006624 0.000022840 14 6 -0.000037315 0.000021248 -0.000002838 15 1 0.000009614 0.000005194 0.000017389 16 1 0.000004451 -0.000003586 0.000019285 17 7 0.000100871 0.000007905 -0.000002038 18 8 -0.000000342 0.000034449 -0.000007750 19 8 -0.000064388 -0.000011055 -0.000028689 20 1 -0.000005420 -0.000023432 0.000020845 21 1 -0.000004842 -0.000002997 -0.000012496 22 1 0.000001662 0.000046484 -0.000035780 23 1 0.000045633 0.000071099 -0.000084467 24 6 0.000038091 -0.000020915 0.000033024 25 6 -0.000028017 0.000064141 -0.000052494 26 1 -0.000007056 0.000001174 -0.000001134 27 1 -0.000002969 -0.000004459 -0.000020874 28 1 0.000014347 -0.000014926 0.000043484 29 1 -0.000021032 0.000005576 0.000038707 30 1 0.000001551 -0.000011182 0.000000798 31 1 0.000019975 -0.000009670 -0.000019004 32 1 -0.000004546 -0.000002240 0.000004688 33 8 0.000039149 -0.000361497 0.000518490 34 1 0.000039105 0.000080416 -0.000028349 35 1 -0.000104283 -0.000218633 0.000064786 36 8 0.000051884 0.000070846 -0.000062505 37 1 0.000040427 0.000070655 -0.000120780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518490 RMS 0.000082302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396837 RMS 0.000076709 Search for a saddle point. Step number 65 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06063 0.00030 0.00139 0.00295 0.00421 Eigenvalues --- 0.00461 0.00572 0.00648 0.01360 0.01463 Eigenvalues --- 0.01614 0.01704 0.01748 0.01799 0.01835 Eigenvalues --- 0.01996 0.02021 0.02074 0.02150 0.02274 Eigenvalues --- 0.02300 0.02396 0.02449 0.02552 0.02721 Eigenvalues --- 0.02791 0.02810 0.02861 0.03221 0.04239 Eigenvalues --- 0.04512 0.04977 0.05366 0.06422 0.06710 Eigenvalues --- 0.07595 0.07903 0.08309 0.08406 0.09713 Eigenvalues --- 0.10786 0.10796 0.11081 0.11346 0.11411 Eigenvalues --- 0.11734 0.11765 0.12352 0.12457 0.12556 Eigenvalues --- 0.12875 0.15096 0.16045 0.16835 0.17319 Eigenvalues --- 0.17814 0.18079 0.18114 0.18414 0.18844 Eigenvalues --- 0.19422 0.19792 0.21043 0.21744 0.21888 Eigenvalues --- 0.22146 0.24133 0.25583 0.27971 0.29321 Eigenvalues --- 0.32091 0.32682 0.32996 0.33155 0.33933 Eigenvalues --- 0.34041 0.34277 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36482 0.36517 Eigenvalues --- 0.36714 0.36788 0.37426 0.39417 0.40389 Eigenvalues --- 0.41128 0.41959 0.44199 0.44874 0.45252 Eigenvalues --- 0.45915 0.46421 0.49083 0.49873 0.50500 Eigenvalues --- 0.51794 0.52328 0.52351 0.52579 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 A30 1 -0.82487 0.52176 -0.05831 0.05620 -0.05399 D32 D38 D44 D39 D46 1 0.05207 0.04979 -0.04896 -0.04772 0.04725 RFO step: Lambda0=2.563668200D-07 Lambda=-3.48189180D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04307352 RMS(Int)= 0.00059625 Iteration 2 RMS(Cart)= 0.00096674 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70233 0.00001 0.00000 0.00026 0.00026 2.70259 R2 2.06699 0.00000 0.00000 -0.00002 -0.00002 2.06696 R3 2.07821 0.00001 0.00000 -0.00005 -0.00005 2.07816 R4 2.07810 -0.00000 0.00000 -0.00003 -0.00003 2.07806 R5 2.58767 0.00002 0.00000 -0.00016 -0.00016 2.58751 R6 2.65202 -0.00010 0.00000 0.00025 0.00025 2.65226 R7 2.65249 -0.00002 0.00000 -0.00041 -0.00041 2.65207 R8 2.64582 0.00006 0.00000 -0.00059 -0.00059 2.64524 R9 2.05469 -0.00002 0.00000 -0.00013 -0.00013 2.05457 R10 2.64701 -0.00006 0.00000 0.00045 0.00045 2.64746 R11 2.05995 -0.00003 0.00000 0.00007 0.00007 2.06002 R12 2.87227 0.00005 0.00000 -0.00037 -0.00037 2.87190 R13 2.65315 0.00002 0.00000 -0.00007 -0.00007 2.65308 R14 2.86871 -0.00017 0.00000 -0.00071 -0.00071 2.86800 R15 2.08132 0.00012 0.00000 0.00004 0.00004 2.08136 R16 2.75700 -0.00040 0.00000 0.00026 0.00026 2.75726 R17 2.75812 0.00000 0.00000 0.00040 0.00040 2.75852 R18 2.07631 -0.00000 0.00000 -0.00027 -0.00027 2.07604 R19 2.45740 -0.00006 0.00000 -0.00222 -0.00222 2.45518 R20 2.69113 -0.00010 0.00000 -0.00047 -0.00047 2.69065 R21 2.69226 -0.00001 0.00000 -0.00021 -0.00021 2.69206 R22 2.61598 -0.00001 0.00000 0.00015 0.00015 2.61613 R23 2.05669 -0.00000 0.00000 -0.00014 -0.00014 2.05655 R24 2.66066 -0.00005 0.00000 -0.00029 -0.00029 2.66038 R25 2.05437 -0.00001 0.00000 -0.00006 -0.00006 2.05432 R26 2.66224 -0.00001 0.00000 -0.00009 -0.00009 2.66215 R27 2.70293 0.00004 0.00000 0.00046 0.00046 2.70339 R28 2.61339 0.00004 0.00000 0.00013 0.00013 2.61352 R29 2.05441 -0.00000 0.00000 0.00002 0.00002 2.05444 R30 2.06092 -0.00002 0.00000 -0.00004 -0.00004 2.06089 R31 2.35441 -0.00002 0.00000 -0.00020 -0.00020 2.35421 R32 2.35445 -0.00005 0.00000 -0.00022 -0.00022 2.35422 R33 3.93430 -0.00017 0.00000 -0.00216 -0.00216 3.93214 R34 2.63527 0.00003 0.00000 0.00053 0.00053 2.63580 R35 2.06190 -0.00002 0.00000 0.00007 0.00007 2.06196 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82774 0.00004 0.00000 0.00007 0.00007 1.82781 R38 2.56973 -0.00024 0.00000 0.00155 0.00155 2.57128 R39 1.82663 -0.00005 0.00000 0.00005 0.00005 1.82668 A1 1.84563 0.00001 0.00000 -0.00006 -0.00006 1.84557 A2 1.93911 0.00001 0.00000 0.00014 0.00014 1.93925 A3 1.93978 -0.00001 0.00000 -0.00019 -0.00019 1.93959 A4 1.91192 0.00001 0.00000 0.00016 0.00016 1.91208 A5 1.91198 -0.00001 0.00000 -0.00005 -0.00005 1.91193 A6 1.91418 -0.00001 0.00000 -0.00001 -0.00001 1.91417 A7 2.06162 -0.00012 0.00000 -0.00010 -0.00010 2.06151 A8 2.17252 -0.00009 0.00000 -0.00061 -0.00061 2.17190 A9 2.02489 0.00010 0.00000 0.00057 0.00057 2.02546 A10 2.08577 -0.00001 0.00000 0.00005 0.00005 2.08581 A11 2.08639 0.00003 0.00000 0.00021 0.00021 2.08660 A12 2.11552 -0.00005 0.00000 -0.00051 -0.00051 2.11501 A13 2.08127 0.00002 0.00000 0.00030 0.00030 2.08157 A14 2.12427 0.00001 0.00000 0.00006 0.00006 2.12434 A15 2.07020 0.00002 0.00000 -0.00080 -0.00080 2.06940 A16 2.08867 -0.00003 0.00000 0.00075 0.00075 2.08942 A17 2.11793 0.00012 0.00000 0.00041 0.00039 2.11832 A18 2.05617 -0.00004 0.00000 -0.00036 -0.00037 2.05579 A19 2.10908 -0.00008 0.00000 -0.00001 -0.00003 2.10905 A20 1.96236 0.00020 0.00000 0.00294 0.00294 1.96530 A21 1.87428 -0.00004 0.00000 0.00020 0.00020 1.87447 A22 1.93064 0.00008 0.00000 -0.00215 -0.00215 1.92849 A23 1.91295 0.00001 0.00000 -0.00057 -0.00057 1.91239 A24 1.89716 -0.00032 0.00000 0.00111 0.00111 1.89826 A25 2.06905 -0.00028 0.00000 -0.00149 -0.00148 2.06757 A26 1.93626 0.00010 0.00000 0.00265 0.00265 1.93891 A27 1.85343 0.00004 0.00000 -0.00586 -0.00585 1.84758 A28 1.94403 0.00003 0.00000 -0.00156 -0.00157 1.94246 A29 1.83478 0.00021 0.00000 0.00580 0.00580 1.84058 A30 1.80039 -0.00006 0.00000 0.00067 0.00067 1.80106 A31 2.15336 -0.00016 0.00000 -0.00006 -0.00006 2.15330 A32 2.09175 0.00014 0.00000 0.00006 0.00006 2.09181 A33 2.03513 0.00003 0.00000 0.00026 0.00026 2.03539 A34 2.12745 -0.00000 0.00000 -0.00017 -0.00017 2.12728 A35 2.08976 -0.00001 0.00000 0.00002 0.00002 2.08978 A36 2.06597 0.00001 0.00000 0.00015 0.00015 2.06612 A37 2.08867 0.00001 0.00000 0.00000 0.00000 2.08867 A38 2.10810 -0.00001 0.00000 0.00005 0.00005 2.10815 A39 2.08641 -0.00001 0.00000 -0.00005 -0.00005 2.08636 A40 2.09842 0.00000 0.00000 0.00017 0.00017 2.09860 A41 2.09228 -0.00008 0.00000 -0.00032 -0.00032 2.09196 A42 2.09247 0.00008 0.00000 0.00014 0.00014 2.09262 A43 2.08279 -0.00002 0.00000 -0.00022 -0.00022 2.08258 A44 2.08953 0.00000 0.00000 0.00004 0.00004 2.08957 A45 2.11084 0.00002 0.00000 0.00018 0.00018 2.11102 A46 2.13390 -0.00002 0.00000 -0.00005 -0.00004 2.13385 A47 2.07232 0.00001 0.00000 0.00006 0.00006 2.07238 A48 2.07696 0.00001 0.00000 -0.00001 -0.00001 2.07695 A49 2.07783 0.00006 0.00000 0.00002 0.00002 2.07785 A50 2.07862 -0.00009 0.00000 -0.00022 -0.00022 2.07840 A51 2.12673 0.00003 0.00000 0.00021 0.00021 2.12694 A52 2.11928 0.00002 0.00000 0.00034 0.00035 2.11963 A53 2.08699 -0.00002 0.00000 -0.00041 -0.00042 2.08657 A54 2.07691 -0.00000 0.00000 0.00007 0.00007 2.07698 A55 2.09445 -0.00001 0.00000 -0.00030 -0.00030 2.09415 A56 2.07834 -0.00000 0.00000 0.00022 0.00022 2.07856 A57 2.11037 0.00001 0.00000 0.00008 0.00008 2.11045 A58 1.88230 0.00007 0.00000 0.00032 0.00032 1.88262 A59 1.62712 0.00005 0.00000 -0.00229 -0.00229 1.62483 A60 1.82268 -0.00025 0.00000 -0.00602 -0.00602 1.81666 A61 3.15150 -0.00012 0.00000 -0.00761 -0.00761 3.14388 A62 3.12565 0.00011 0.00000 0.00530 0.00529 3.13094 D1 -3.13978 0.00000 0.00000 0.00087 0.00087 -3.13891 D2 -1.06673 0.00003 0.00000 0.00111 0.00111 -1.06563 D3 1.06993 0.00001 0.00000 0.00106 0.00106 1.07100 D4 -0.00353 0.00004 0.00000 0.00290 0.00290 -0.00063 D5 3.13197 0.00005 0.00000 0.00357 0.00357 3.13554 D6 3.14088 0.00001 0.00000 0.00039 0.00039 3.14127 D7 -0.00032 0.00001 0.00000 0.00037 0.00037 0.00005 D8 0.00558 -0.00000 0.00000 -0.00030 -0.00030 0.00528 D9 -3.13562 0.00000 0.00000 -0.00033 -0.00033 -3.13595 D10 -3.13638 -0.00004 0.00000 -0.00124 -0.00124 -3.13762 D11 -0.00278 -0.00001 0.00000 0.00012 0.00012 -0.00265 D12 -0.00056 -0.00003 0.00000 -0.00061 -0.00061 -0.00117 D13 3.13304 -0.00000 0.00000 0.00075 0.00075 3.13380 D14 -0.00325 0.00003 0.00000 0.00120 0.00120 -0.00205 D15 -3.13483 -0.00000 0.00000 0.00009 0.00009 -3.13473 D16 3.13796 0.00002 0.00000 0.00122 0.00122 3.13918 D17 0.00638 -0.00001 0.00000 0.00012 0.00012 0.00650 D18 3.13332 0.00001 0.00000 0.00890 0.00890 -3.14096 D19 -0.00405 -0.00002 0.00000 -0.00114 -0.00114 -0.00520 D20 -0.01839 0.00004 0.00000 0.01001 0.01001 -0.00838 D21 3.12742 0.00001 0.00000 -0.00003 -0.00003 3.12738 D22 -1.20030 0.00013 0.00000 0.05774 0.05774 -1.14256 D23 2.97729 0.00001 0.00000 0.05652 0.05651 3.03380 D24 0.92429 -0.00009 0.00000 0.05967 0.05967 0.98396 D25 1.93695 0.00016 0.00000 0.06808 0.06808 2.00503 D26 -0.16865 0.00004 0.00000 0.06686 0.06686 -0.10179 D27 -2.22164 -0.00005 0.00000 0.07002 0.07002 -2.15163 D28 0.00921 -0.00002 0.00000 0.00021 0.00021 0.00942 D29 -3.13204 0.00001 0.00000 0.00083 0.00083 -3.13121 D30 -3.12819 -0.00005 0.00000 -0.00978 -0.00977 -3.13796 D31 0.01375 -0.00002 0.00000 -0.00916 -0.00916 0.00459 D32 -3.07262 -0.00015 0.00000 -0.02164 -0.02164 -3.09426 D33 0.92872 -0.00003 0.00000 -0.02062 -0.02062 0.90810 D34 -1.01557 -0.00002 0.00000 -0.01955 -0.01954 -1.03512 D35 -0.98943 -0.00005 0.00000 -0.01988 -0.01988 -1.00931 D36 3.01191 0.00007 0.00000 -0.01887 -0.01887 2.99305 D37 1.06762 0.00007 0.00000 -0.01779 -0.01779 1.04983 D38 1.06704 -0.00016 0.00000 -0.02166 -0.02167 1.04537 D39 -1.21481 -0.00004 0.00000 -0.02065 -0.02065 -1.23546 D40 3.12408 -0.00003 0.00000 -0.01957 -0.01957 3.10451 D41 0.92629 0.00001 0.00000 0.00319 0.00319 0.92947 D42 3.08882 0.00010 0.00000 0.00622 0.00622 3.09504 D43 0.52413 -0.00005 0.00000 -0.01498 -0.01498 0.50915 D44 -2.70281 0.00001 0.00000 -0.01121 -0.01121 -2.71402 D45 2.80247 -0.00014 0.00000 -0.01410 -0.01410 2.78837 D46 -0.42447 -0.00008 0.00000 -0.01033 -0.01033 -0.43480 D47 -1.54269 -0.00009 0.00000 -0.01098 -0.01098 -1.55367 D48 1.51355 -0.00003 0.00000 -0.00721 -0.00721 1.50634 D49 0.61282 0.00009 0.00000 -0.06977 -0.06976 0.54305 D50 2.82197 -0.00011 0.00000 -0.07171 -0.07173 2.75025 D51 -1.42652 0.00001 0.00000 -0.06913 -0.06913 -1.49565 D52 3.05324 0.00007 0.00000 0.00413 0.00413 3.05736 D53 -0.09173 0.00005 0.00000 0.00292 0.00292 -0.08880 D54 -0.00556 0.00001 0.00000 0.00048 0.00048 -0.00509 D55 3.13266 -0.00002 0.00000 -0.00073 -0.00073 3.13193 D56 -3.05702 -0.00006 0.00000 -0.00411 -0.00411 -3.06113 D57 0.08755 -0.00005 0.00000 -0.00436 -0.00436 0.08319 D58 0.00487 -0.00000 0.00000 -0.00060 -0.00060 0.00427 D59 -3.13374 0.00000 0.00000 -0.00086 -0.00086 -3.13460 D60 0.00225 0.00001 0.00000 0.00056 0.00056 0.00282 D61 3.13865 -0.00000 0.00000 -0.00010 -0.00010 3.13855 D62 -3.13601 0.00003 0.00000 0.00175 0.00175 -3.13426 D63 0.00039 0.00002 0.00000 0.00109 0.00109 0.00147 D64 0.00203 -0.00003 0.00000 -0.00152 -0.00152 0.00052 D65 3.13810 -0.00004 0.00000 -0.00239 -0.00239 3.13572 D66 -3.13443 -0.00001 0.00000 -0.00086 -0.00086 -3.13529 D67 0.00164 -0.00003 0.00000 -0.00173 -0.00173 -0.00009 D68 -0.00272 0.00003 0.00000 0.00139 0.00139 -0.00133 D69 3.13300 0.00001 0.00000 0.00112 0.00112 3.13412 D70 -3.13879 0.00004 0.00000 0.00227 0.00227 -3.13652 D71 -0.00306 0.00003 0.00000 0.00199 0.00199 -0.00108 D72 -3.14028 0.00003 0.00000 -0.00042 -0.00042 -3.14070 D73 0.00282 -0.00001 0.00000 -0.00083 -0.00083 0.00199 D74 -0.00419 0.00002 0.00000 -0.00129 -0.00129 -0.00548 D75 3.13890 -0.00003 0.00000 -0.00170 -0.00170 3.13721 D76 -0.00086 -0.00001 0.00000 -0.00032 -0.00032 -0.00118 D77 3.13774 -0.00002 0.00000 -0.00006 -0.00006 3.13768 D78 -3.13651 0.00000 0.00000 -0.00004 -0.00004 -3.13655 D79 0.00209 -0.00000 0.00000 0.00022 0.00022 0.00231 D80 -2.10981 -0.00001 0.00000 -0.00457 -0.00457 -2.11438 D81 -0.00702 0.00004 0.00000 0.00065 0.00065 -0.00636 D82 -3.14047 0.00001 0.00000 -0.00074 -0.00073 -3.14121 D83 3.13423 0.00001 0.00000 0.00004 0.00004 3.13427 D84 0.00078 -0.00002 0.00000 -0.00135 -0.00135 -0.00057 Item Value Threshold Converged? Maximum Force 0.000397 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.187233 0.001800 NO RMS Displacement 0.043072 0.001200 NO Predicted change in Energy=-1.804817D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.973434 -1.001152 -0.707616 2 8 0 -6.264870 -0.347871 0.349026 3 6 0 -4.931997 -0.090749 0.169624 4 6 0 -4.207330 -0.425679 -0.984733 5 6 0 -2.844814 -0.113566 -1.059408 6 6 0 -2.178113 0.530426 -0.008926 7 6 0 -0.698675 0.866320 -0.098684 8 6 0 0.178152 -0.371206 -0.154058 9 6 0 1.627152 -0.196520 -0.181365 10 6 0 2.293993 0.910774 0.415729 11 6 0 3.675083 0.996892 0.457339 12 6 0 4.454734 -0.031086 -0.105985 13 6 0 3.834296 -1.142301 -0.709995 14 6 0 2.453439 -1.212633 -0.741884 15 1 0 1.978629 -2.073426 -1.214052 16 1 0 4.444472 -1.927938 -1.148603 17 7 0 5.882163 0.057264 -0.071640 18 8 0 6.557379 -0.860474 -0.575463 19 8 0 6.414838 1.048907 0.462140 20 1 0 4.165736 1.852046 0.915328 21 1 0 1.711863 1.720534 0.851352 22 1 0 -0.155951 -1.057402 -0.944259 23 1 0 -0.441395 1.461251 0.791802 24 6 0 -2.923985 0.864305 1.132682 25 6 0 -4.281293 0.558254 1.230265 26 1 0 -4.852211 0.821779 2.120460 27 1 0 -2.435776 1.375261 1.964050 28 1 0 -2.299025 -0.375170 -1.966066 29 1 0 -4.685253 -0.923982 -1.824586 30 1 0 -8.004316 -1.101398 -0.356035 31 1 0 -6.955281 -0.399416 -1.627919 32 1 0 -6.554729 -1.997903 -0.908688 33 8 0 -0.431091 1.684186 -1.276993 34 1 0 -1.025778 2.446537 -1.250348 35 1 0 -0.070513 -1.031608 0.936820 36 8 0 -0.326226 -1.735675 2.072735 37 1 0 -1.251355 -1.536442 2.269787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430151 0.000000 3 C 2.401219 1.369251 0.000000 4 C 2.838890 2.453250 1.403517 0.000000 5 C 4.237578 3.706126 2.422266 1.399800 0.000000 6 C 5.082225 4.195369 2.828713 2.446233 1.400974 7 C 6.575017 5.714650 4.348446 3.842525 2.547367 8 C 7.200586 6.462675 5.128064 4.463792 3.166127 9 C 8.654159 7.911273 6.569385 5.893988 4.558105 10 C 9.529038 8.651171 7.299215 6.783406 5.443587 11 C 10.896798 10.031090 8.680297 8.138532 6.785477 12 C 11.485035 10.733932 9.390966 8.715461 7.362012 13 C 10.808652 10.185568 8.872845 8.078167 6.766897 14 C 9.429308 8.828749 7.525565 6.711492 5.420356 15 H 9.030265 8.565981 7.321360 6.405759 5.208701 16 H 11.463943 10.928381 9.645266 8.782785 7.512230 17 N 12.914763 12.161065 10.817863 10.142231 8.784361 18 O 13.532190 12.865750 11.539211 10.781258 9.444221 19 O 13.594738 12.756911 11.407675 10.821197 9.455560 20 H 11.612743 10.675105 9.332699 8.882933 7.543939 21 H 9.234302 8.255840 6.919998 6.558527 5.270506 22 H 6.821821 6.284497 4.998576 4.100535 2.852029 23 H 7.139974 6.114069 4.791797 4.571526 3.418107 24 C 4.823346 3.639368 2.423163 2.791860 2.401616 25 C 3.665344 2.352067 1.403417 2.424832 2.785214 26 H 3.977522 2.549836 2.155188 3.407968 3.875058 27 H 5.777151 4.498827 3.405916 3.882925 3.394881 28 H 4.881153 4.592203 3.402148 2.146438 1.090115 29 H 2.547421 2.748033 2.175324 1.087230 2.151624 30 H 1.093789 2.022520 3.276717 3.907551 5.300094 31 H 1.099715 2.094668 2.723989 2.822342 4.159430 32 H 1.099662 2.094867 2.726399 2.826297 4.163762 33 O 7.094891 6.387970 5.049876 4.335542 3.017501 34 H 6.896066 6.149373 4.869567 4.294467 3.146344 35 H 7.096155 6.259637 5.010771 4.601388 3.538993 36 O 7.242600 6.337560 5.247927 5.111474 4.334148 37 H 6.472531 5.498850 4.477481 4.534698 3.955658 6 7 8 9 10 6 C 0.000000 7 C 1.519742 0.000000 8 C 2.527050 1.517683 0.000000 9 C 3.877915 2.558503 1.459748 0.000000 10 C 4.508295 3.036883 2.538683 1.423833 0.000000 11 C 5.890237 4.410892 3.804474 2.454831 1.384398 12 C 6.657280 5.230967 4.290355 2.833420 2.414144 13 C 6.280014 4.995607 3.777704 2.458746 2.802660 14 C 5.002675 3.830349 2.496091 1.424576 2.423706 15 H 5.050829 4.129662 2.694970 2.170888 3.414834 16 H 7.155491 5.946610 4.649089 3.445380 3.889728 17 N 8.074395 6.630440 5.720675 4.263984 3.720346 18 O 8.863655 7.473919 6.411826 4.990319 4.721890 19 O 8.621458 7.137922 6.425938 4.988700 4.123421 20 H 6.545635 5.065804 4.689058 3.441477 2.153837 21 H 4.157926 2.728176 2.781815 2.179169 1.088280 22 H 2.735906 2.170311 1.098593 2.121929 3.424253 23 H 2.126920 1.101410 2.153227 2.823854 2.815457 24 C 1.403948 2.543279 3.578469 4.854371 5.267207 25 C 2.441258 3.833557 4.760976 6.121447 6.634917 26 H 3.430740 4.709400 5.648114 6.951078 7.347262 27 H 2.161660 2.744342 3.790665 4.855995 4.998375 28 H 2.159889 2.754910 3.069168 4.316473 5.331267 29 H 3.420186 4.698587 5.171937 6.563218 7.556137 30 H 6.060361 7.570371 8.217466 9.675458 10.521388 31 H 5.129043 6.563975 7.284156 8.705851 9.562540 32 H 5.133887 6.569113 6.967589 8.409350 9.408207 33 O 2.447701 1.459082 2.420082 2.995634 3.299933 34 H 2.557437 1.982527 3.254377 3.894421 4.019361 35 H 2.788613 2.251441 1.299223 2.197675 3.104073 36 O 3.591380 3.409422 2.659846 3.356434 4.076138 37 H 3.212999 3.418827 3.045701 4.011153 4.689978 11 12 13 14 15 11 C 0.000000 12 C 1.407810 0.000000 13 C 2.442164 1.408748 0.000000 14 C 2.795094 2.409482 1.383015 0.000000 15 H 3.885661 3.395595 2.136485 1.090574 0.000000 16 H 3.424273 2.164534 1.087160 2.154366 2.470998 17 N 2.456405 1.430573 2.457684 3.717259 4.591571 18 O 3.581079 2.308552 2.740932 4.122382 4.779540 19 O 2.740254 2.308930 3.582526 4.717724 5.677899 20 H 1.087098 2.161662 3.423104 3.882083 4.972628 21 H 2.129116 3.392345 3.890803 3.419328 4.327954 22 H 4.567430 4.797337 3.998020 2.621826 2.379397 23 H 4.156065 5.196650 5.226414 4.228701 4.730107 24 C 6.634859 7.535351 7.286720 6.061713 6.178435 25 C 8.005856 8.857260 8.515826 7.237543 7.217136 26 H 8.689728 9.607479 9.344757 8.105823 8.133976 27 H 6.305231 7.330892 7.266528 6.158222 6.440555 28 H 6.591313 7.013669 6.307442 4.978542 4.663467 29 H 8.876494 9.342923 8.594922 7.226097 6.789794 30 H 11.894231 12.507438 11.843973 10.465462 10.066788 31 H 10.922574 11.516961 10.854006 9.485273 9.098811 32 H 10.746343 11.212537 10.426092 9.043869 8.539155 33 O 4.510094 5.308927 5.148208 4.122914 4.464344 34 H 5.207279 6.122434 6.065646 5.074743 5.427508 35 H 4.286514 4.750405 4.239314 3.036634 3.148114 36 O 5.107533 5.523588 5.040399 3.990262 4.028573 37 H 5.828597 6.361592 5.907478 4.785448 4.781034 16 17 18 19 20 16 H 0.000000 17 N 2.677280 0.000000 18 O 2.435641 1.245792 0.000000 19 O 3.916433 1.245801 2.177769 0.000000 20 H 4.315760 2.672353 3.911545 2.430817 0.000000 21 H 4.977782 4.583643 5.672427 4.766607 2.458227 22 H 4.686522 6.201836 6.726336 7.042000 5.531720 23 H 6.254876 6.534837 7.499511 6.876528 4.625325 24 C 8.203356 8.924682 9.787180 9.364685 7.161495 25 C 9.379720 10.258742 11.079272 10.734896 8.551338 26 H 10.231131 10.982558 11.843848 11.390698 9.156263 27 H 8.242424 8.664252 9.608563 8.983074 6.701276 28 H 6.968076 8.408786 8.978039 9.157270 7.419976 29 H 9.209601 10.756669 11.311990 11.503627 9.672304 30 H 12.501346 13.937635 14.565341 14.601548 12.587666 31 H 11.511755 12.939495 13.561424 13.609779 11.628164 32 H 11.002040 12.633315 13.165568 13.392980 11.535923 33 O 6.069188 6.630002 7.470352 7.091891 5.095613 34 H 7.005000 7.403893 8.300366 7.762007 5.656447 35 H 5.053463 6.134899 6.800385 6.827418 5.124619 36 O 5.759648 6.808602 7.427176 7.469261 5.864218 37 H 6.654406 7.675237 8.338388 8.289882 6.531561 21 22 23 24 25 21 H 0.000000 22 H 3.798667 0.000000 23 H 2.169630 3.072295 0.000000 24 C 4.722643 3.958365 2.576004 0.000000 25 C 6.116567 4.935316 3.968939 1.394803 0.000000 26 H 6.745774 5.914278 4.650759 2.166926 1.089881 27 H 4.308158 4.424218 2.314977 1.091144 2.147528 28 H 5.330763 2.470282 3.798561 3.395455 3.875203 29 H 7.421401 4.615988 5.526767 3.878849 3.419403 30 H 10.189466 7.870500 8.067371 5.647126 4.373978 31 H 9.260689 6.865219 7.193598 5.046708 4.029461 32 H 9.233692 6.467625 7.227052 5.053883 4.034547 33 O 3.020501 2.775377 2.080798 3.562760 4.730552 34 H 3.526883 3.623241 2.341510 3.432999 4.507486 35 H 3.280008 1.883195 2.524466 3.431494 4.510482 36 O 4.194158 3.096983 3.445923 3.793672 4.649132 37 H 4.626069 3.429211 3.438989 3.139154 3.827386 26 27 28 29 30 26 H 0.000000 27 H 2.483941 0.000000 28 H 4.964992 4.304477 0.000000 29 H 4.317285 4.969952 2.452610 0.000000 30 H 4.446055 6.521140 5.972433 3.633772 0.000000 31 H 4.468173 6.039672 4.668582 2.338135 1.791909 32 H 4.474921 6.049515 4.675718 2.342460 1.791772 33 O 5.642051 3.823422 2.864427 5.019989 8.121660 34 H 5.351988 3.669889 3.177332 5.008183 7.879570 35 H 5.263144 3.527419 3.718054 5.378919 8.038754 36 O 5.198787 3.760310 4.696256 5.903310 8.078013 37 H 4.306932 3.158218 4.515376 5.378722 7.258559 31 32 33 34 35 31 H 0.000000 32 H 1.798025 0.000000 33 O 6.857813 7.154885 0.000000 34 H 6.587945 7.102048 0.967234 0.000000 35 H 7.374116 6.810631 3.522289 4.218261 0.000000 36 O 7.708748 6.910275 4.788228 5.387314 1.360663 37 H 7.001408 6.200115 4.860549 5.320372 1.850959 36 37 36 O 0.000000 37 H 0.966637 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.983038 -1.009958 -0.468798 2 8 0 -6.266890 -0.099336 0.369792 3 6 0 -4.928110 0.072907 0.139908 4 6 0 -4.204324 -0.585606 -0.866250 5 6 0 -2.835339 -0.331737 -1.010720 6 6 0 -2.161202 0.569000 -0.175890 7 6 0 -0.674756 0.839339 -0.340242 8 6 0 0.176888 -0.379667 -0.036784 9 6 0 1.629279 -0.245952 -0.096307 10 6 0 2.315425 0.972142 0.173412 11 6 0 3.697746 1.041437 0.204142 12 6 0 4.459211 -0.117275 -0.039755 13 6 0 3.819414 -1.341913 -0.314511 14 6 0 2.437597 -1.393336 -0.340336 15 1 0 1.947812 -2.343297 -0.557215 16 1 0 4.415731 -2.229993 -0.508516 17 7 0 5.887945 -0.048717 -0.016123 18 8 0 6.546934 -1.083047 -0.234964 19 8 0 6.437928 1.043056 0.223815 20 1 0 4.203330 1.981720 0.409165 21 1 0 1.747657 1.882025 0.358089 22 1 0 -0.166967 -1.253884 -0.606359 23 1 0 -0.410102 1.655512 0.350354 24 6 0 -2.906143 1.223312 0.818097 25 6 0 -4.269919 0.981594 0.982910 26 1 0 -4.840047 1.494661 1.757220 27 1 0 -2.412014 1.938122 1.478006 28 1 0 -2.290206 -0.847126 -1.801641 29 1 0 -4.687865 -1.290842 -1.537740 30 1 0 -8.017603 -0.988807 -0.114392 31 1 0 -6.947715 -0.691121 -1.520685 32 1 0 -6.583723 -2.030497 -0.377674 33 8 0 -0.384273 1.288654 -1.697686 34 1 0 -0.963395 2.038490 -1.892382 35 1 0 -0.090999 -0.702754 1.192782 36 8 0 -0.367064 -1.054976 2.477745 37 1 0 -1.288962 -0.791719 2.600979 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0576155 0.0960928 0.0954507 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.3018642816 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.52D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999428 0.033812 0.000481 -0.000204 Ang= 3.88 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25509168. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2835 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 270. Iteration 1 A^-1*A deviation from orthogonality is 2.86D-15 for 1971 1969. Error on total polarization charges = 0.02726 SCF Done: E(RB3LYP) = -1012.24868683 A.U. after 15 cycles NFock= 15 Conv=0.66D-08 -V/T= 2.0062 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 0.000004544 0.000010372 0.000009582 2 8 0.000000923 0.000000739 0.000002416 3 6 -0.000021816 -0.000005513 -0.000002652 4 6 -0.000012233 0.000000677 0.000011886 5 6 -0.000015104 0.000078665 -0.000016042 6 6 -0.000010319 0.000019213 -0.000072653 7 6 0.000011281 0.000113634 -0.000078046 8 6 -0.000011817 0.000014271 0.000059072 9 6 -0.000000098 0.000011007 0.000017743 10 6 0.000012018 -0.000001147 0.000019320 11 6 0.000001875 0.000001932 0.000008375 12 6 0.000006876 0.000000113 0.000003023 13 6 -0.000006741 0.000001860 -0.000004531 14 6 0.000004451 -0.000025805 0.000026348 15 1 0.000003924 0.000000695 -0.000004841 16 1 -0.000000825 0.000002651 -0.000005174 17 7 -0.000016465 -0.000007178 -0.000001479 18 8 -0.000018387 -0.000012893 0.000012064 19 8 0.000032483 0.000014797 0.000002803 20 1 -0.000004541 0.000011388 -0.000004141 21 1 0.000008232 -0.000007259 0.000009356 22 1 0.000026621 0.000021541 0.000002552 23 1 0.000007139 0.000064152 -0.000003958 24 6 0.000000596 -0.000087998 0.000062819 25 6 0.000026518 0.000013270 0.000000748 26 1 0.000007631 -0.000001437 -0.000004541 27 1 -0.000008379 -0.000007507 0.000005846 28 1 -0.000023874 -0.000012524 0.000036396 29 1 -0.000003078 -0.000012355 -0.000027067 30 1 -0.000000570 -0.000001872 0.000001560 31 1 -0.000005297 -0.000003724 0.000014362 32 1 0.000013384 0.000002680 0.000006980 33 8 -0.000059601 -0.000134990 0.000023655 34 1 0.000025760 -0.000008137 -0.000012926 35 1 0.000009163 -0.000019410 -0.000098695 36 8 0.000032472 0.000084275 -0.000019336 37 1 -0.000016745 -0.000118185 0.000019174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134990 RMS 0.000032860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181768 RMS 0.000044318 Search for a saddle point. Step number 66 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06057 0.00082 0.00154 0.00303 0.00382 Eigenvalues --- 0.00442 0.00596 0.00626 0.01361 0.01470 Eigenvalues --- 0.01633 0.01704 0.01749 0.01799 0.01834 Eigenvalues --- 0.01996 0.02018 0.02076 0.02150 0.02284 Eigenvalues --- 0.02294 0.02395 0.02465 0.02546 0.02723 Eigenvalues --- 0.02791 0.02810 0.02860 0.03222 0.04252 Eigenvalues --- 0.04585 0.04949 0.05324 0.06467 0.06752 Eigenvalues --- 0.07602 0.07915 0.08309 0.08406 0.09770 Eigenvalues --- 0.10786 0.10796 0.11081 0.11346 0.11412 Eigenvalues --- 0.11735 0.11764 0.12351 0.12456 0.12556 Eigenvalues --- 0.12876 0.15096 0.15976 0.16848 0.17319 Eigenvalues --- 0.17808 0.18079 0.18118 0.18415 0.18845 Eigenvalues --- 0.19422 0.19795 0.21056 0.21737 0.21884 Eigenvalues --- 0.22144 0.24138 0.25583 0.27972 0.29321 Eigenvalues --- 0.32092 0.32683 0.32998 0.33155 0.33931 Eigenvalues --- 0.34043 0.34277 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35852 0.36105 0.36483 0.36519 Eigenvalues --- 0.36714 0.36788 0.37427 0.39416 0.40391 Eigenvalues --- 0.41130 0.41960 0.44200 0.44874 0.45254 Eigenvalues --- 0.45915 0.46421 0.49084 0.49874 0.50501 Eigenvalues --- 0.51795 0.52328 0.52351 0.52580 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 A30 1 0.82483 -0.52236 0.05859 -0.05712 0.05482 D32 D38 D44 R17 R16 1 -0.05224 -0.05081 0.04953 0.04657 -0.04621 RFO step: Lambda0=3.055606862D-08 Lambda=-3.37887205D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02811476 RMS(Int)= 0.00030429 Iteration 2 RMS(Cart)= 0.00042818 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70259 -0.00003 0.00000 -0.00016 -0.00016 2.70243 R2 2.06696 0.00000 0.00000 0.00002 0.00002 2.06698 R3 2.07816 -0.00001 0.00000 0.00003 0.00003 2.07819 R4 2.07806 0.00000 0.00000 0.00003 0.00003 2.07809 R5 2.58751 -0.00001 0.00000 0.00020 0.00020 2.58771 R6 2.65226 0.00002 0.00000 -0.00030 -0.00030 2.65196 R7 2.65207 -0.00002 0.00000 0.00024 0.00024 2.65231 R8 2.64524 0.00004 0.00000 0.00051 0.00051 2.64574 R9 2.05457 0.00003 0.00000 0.00005 0.00005 2.05462 R10 2.64746 -0.00000 0.00000 -0.00044 -0.00044 2.64701 R11 2.06002 -0.00004 0.00000 -0.00010 -0.00010 2.05992 R12 2.87190 0.00005 0.00000 0.00040 0.00040 2.87230 R13 2.65308 0.00002 0.00000 0.00014 0.00014 2.65322 R14 2.86800 0.00006 0.00000 0.00035 0.00035 2.86835 R15 2.08136 0.00003 0.00000 0.00002 0.00002 2.08138 R16 2.75726 -0.00010 0.00000 -0.00196 -0.00196 2.75530 R17 2.75852 0.00002 0.00000 0.00008 0.00008 2.75860 R18 2.07604 -0.00002 0.00000 0.00027 0.00027 2.07631 R19 2.45518 -0.00006 0.00000 -0.00012 -0.00012 2.45505 R20 2.69065 0.00003 0.00000 0.00007 0.00007 2.69072 R21 2.69206 0.00000 0.00000 0.00009 0.00009 2.69215 R22 2.61613 0.00001 0.00000 0.00000 0.00000 2.61613 R23 2.05655 -0.00001 0.00000 0.00001 0.00001 2.05656 R24 2.66038 0.00001 0.00000 0.00003 0.00003 2.66040 R25 2.05432 0.00000 0.00000 0.00002 0.00002 2.05433 R26 2.66215 0.00000 0.00000 0.00002 0.00002 2.66217 R27 2.70339 -0.00000 0.00000 -0.00009 -0.00009 2.70330 R28 2.61352 -0.00002 0.00000 -0.00004 -0.00004 2.61348 R29 2.05444 -0.00000 0.00000 -0.00002 -0.00002 2.05442 R30 2.06089 0.00000 0.00000 0.00001 0.00001 2.06089 R31 2.35421 -0.00001 0.00000 0.00004 0.00004 2.35425 R32 2.35422 0.00003 0.00000 0.00005 0.00005 2.35427 R33 3.93214 0.00001 0.00000 -0.00045 -0.00045 3.93169 R34 2.63580 -0.00005 0.00000 -0.00034 -0.00034 2.63545 R35 2.06196 -0.00000 0.00000 -0.00008 -0.00008 2.06188 R36 2.05958 -0.00001 0.00000 0.00000 0.00000 2.05958 R37 1.82781 -0.00002 0.00000 0.00001 0.00001 1.82782 R38 2.57128 0.00001 0.00000 -0.00055 -0.00055 2.57073 R39 1.82668 -0.00000 0.00000 -0.00008 -0.00008 1.82660 A1 1.84557 0.00000 0.00000 0.00008 0.00008 1.84565 A2 1.93925 0.00000 0.00000 0.00001 0.00001 1.93926 A3 1.93959 -0.00002 0.00000 0.00002 0.00002 1.93961 A4 1.91208 -0.00000 0.00000 -0.00005 -0.00005 1.91203 A5 1.91193 0.00001 0.00000 0.00001 0.00001 1.91194 A6 1.91417 0.00001 0.00000 -0.00006 -0.00006 1.91411 A7 2.06151 0.00000 0.00000 -0.00015 -0.00015 2.06137 A8 2.17190 0.00005 0.00000 0.00029 0.00029 2.17219 A9 2.02546 -0.00004 0.00000 -0.00022 -0.00022 2.02524 A10 2.08581 -0.00001 0.00000 -0.00007 -0.00007 2.08574 A11 2.08660 -0.00001 0.00000 -0.00004 -0.00004 2.08656 A12 2.11501 0.00001 0.00000 0.00018 0.00018 2.11519 A13 2.08157 -0.00001 0.00000 -0.00014 -0.00014 2.08143 A14 2.12434 0.00000 0.00000 -0.00004 -0.00004 2.12430 A15 2.06940 -0.00001 0.00000 0.00052 0.00052 2.06992 A16 2.08942 0.00001 0.00000 -0.00048 -0.00048 2.08894 A17 2.11832 0.00018 0.00000 0.00043 0.00042 2.11874 A18 2.05579 -0.00003 0.00000 0.00012 0.00012 2.05591 A19 2.10905 -0.00015 0.00000 -0.00052 -0.00053 2.10853 A20 1.96530 0.00009 0.00000 -0.00104 -0.00104 1.96427 A21 1.87447 -0.00007 0.00000 0.00018 0.00018 1.87465 A22 1.92849 0.00003 0.00000 0.00174 0.00174 1.93023 A23 1.91239 -0.00001 0.00000 0.00058 0.00058 1.91297 A24 1.89826 -0.00009 0.00000 -0.00222 -0.00222 1.89604 A25 2.06757 0.00003 0.00000 -0.00016 -0.00016 2.06741 A26 1.93891 -0.00003 0.00000 -0.00225 -0.00225 1.93666 A27 1.84758 0.00016 0.00000 0.00575 0.00575 1.85333 A28 1.94246 0.00003 0.00000 0.00007 0.00006 1.94253 A29 1.84058 -0.00016 0.00000 -0.00157 -0.00157 1.83901 A30 1.80106 -0.00004 0.00000 -0.00160 -0.00160 1.79947 A31 2.15330 0.00004 0.00000 0.00019 0.00019 2.15349 A32 2.09181 -0.00004 0.00000 -0.00014 -0.00014 2.09167 A33 2.03539 -0.00001 0.00000 -0.00013 -0.00013 2.03525 A34 2.12728 0.00000 0.00000 0.00009 0.00009 2.12737 A35 2.08978 0.00000 0.00000 0.00009 0.00009 2.08988 A36 2.06612 -0.00001 0.00000 -0.00018 -0.00018 2.06593 A37 2.08867 -0.00001 0.00000 0.00000 0.00000 2.08867 A38 2.10815 -0.00000 0.00000 -0.00004 -0.00004 2.10810 A39 2.08636 0.00001 0.00000 0.00004 0.00004 2.08640 A40 2.09860 -0.00000 0.00000 -0.00007 -0.00007 2.09853 A41 2.09196 0.00005 0.00000 0.00005 0.00005 2.09201 A42 2.09262 -0.00005 0.00000 0.00002 0.00002 2.09263 A43 2.08258 0.00001 0.00000 0.00006 0.00006 2.08264 A44 2.08957 -0.00001 0.00000 0.00000 0.00000 2.08957 A45 2.11102 -0.00001 0.00000 -0.00007 -0.00007 2.11095 A46 2.13385 -0.00000 0.00000 0.00004 0.00004 2.13389 A47 2.07238 0.00000 0.00000 -0.00001 -0.00001 2.07237 A48 2.07695 -0.00000 0.00000 -0.00003 -0.00003 2.07692 A49 2.07785 -0.00005 0.00000 0.00004 0.00004 2.07789 A50 2.07840 0.00005 0.00000 -0.00000 -0.00000 2.07839 A51 2.12694 -0.00000 0.00000 -0.00003 -0.00003 2.12691 A52 2.11963 0.00003 0.00000 -0.00010 -0.00010 2.11953 A53 2.08657 -0.00000 0.00000 0.00018 0.00018 2.08676 A54 2.07698 -0.00002 0.00000 -0.00009 -0.00009 2.07690 A55 2.09415 0.00001 0.00000 0.00014 0.00014 2.09429 A56 2.07856 -0.00000 0.00000 -0.00012 -0.00012 2.07844 A57 2.11045 -0.00001 0.00000 -0.00002 -0.00002 2.11043 A58 1.88262 0.00002 0.00000 0.00093 0.00093 1.88355 A59 1.62483 0.00001 0.00000 -0.00000 -0.00000 1.62483 A60 1.81666 0.00015 0.00000 0.00090 0.00090 1.81756 A61 3.14388 0.00016 0.00000 0.00385 0.00385 3.14773 A62 3.13094 -0.00014 0.00000 -0.00157 -0.00157 3.12937 D1 -3.13891 -0.00001 0.00000 -0.00078 -0.00078 -3.13968 D2 -1.06563 -0.00001 0.00000 -0.00079 -0.00079 -1.06641 D3 1.07100 -0.00001 0.00000 -0.00085 -0.00085 1.07015 D4 -0.00063 0.00000 0.00000 -0.00019 -0.00019 -0.00081 D5 3.13554 0.00002 0.00000 -0.00042 -0.00042 3.13512 D6 3.14127 0.00001 0.00000 -0.00029 -0.00029 3.14099 D7 0.00005 0.00001 0.00000 -0.00037 -0.00037 -0.00032 D8 0.00528 -0.00000 0.00000 -0.00005 -0.00005 0.00523 D9 -3.13595 -0.00001 0.00000 -0.00013 -0.00013 -3.13608 D10 -3.13762 -0.00002 0.00000 0.00010 0.00010 -3.13752 D11 -0.00265 -0.00001 0.00000 -0.00016 -0.00016 -0.00281 D12 -0.00117 -0.00000 0.00000 -0.00012 -0.00012 -0.00129 D13 3.13380 0.00000 0.00000 -0.00038 -0.00038 3.13342 D14 -0.00205 0.00000 0.00000 -0.00027 -0.00027 -0.00232 D15 -3.13473 -0.00001 0.00000 -0.00048 -0.00048 -3.13522 D16 3.13918 0.00001 0.00000 -0.00019 -0.00019 3.13899 D17 0.00650 -0.00001 0.00000 -0.00040 -0.00040 0.00610 D18 -3.14096 -0.00002 0.00000 -0.00488 -0.00488 3.13734 D19 -0.00520 0.00000 0.00000 0.00073 0.00073 -0.00446 D20 -0.00838 -0.00000 0.00000 -0.00466 -0.00466 -0.01304 D21 3.12738 0.00002 0.00000 0.00095 0.00095 3.12834 D22 -1.14256 -0.00004 0.00000 -0.03499 -0.03499 -1.17755 D23 3.03380 -0.00002 0.00000 -0.03520 -0.03520 2.99860 D24 0.98396 -0.00007 0.00000 -0.03732 -0.03732 0.94664 D25 2.00503 -0.00005 0.00000 -0.04078 -0.04077 1.96426 D26 -0.10179 -0.00004 0.00000 -0.04098 -0.04098 -0.14277 D27 -2.15163 -0.00009 0.00000 -0.04310 -0.04310 -2.19473 D28 0.00942 -0.00001 0.00000 -0.00091 -0.00091 0.00852 D29 -3.13121 -0.00001 0.00000 -0.00066 -0.00066 -3.13187 D30 -3.13796 0.00001 0.00000 0.00468 0.00468 -3.13329 D31 0.00459 0.00001 0.00000 0.00492 0.00492 0.00951 D32 -3.09426 0.00012 0.00000 0.01505 0.01505 -3.07920 D33 0.90810 0.00008 0.00000 0.01746 0.01746 0.92556 D34 -1.03512 0.00005 0.00000 0.01733 0.01733 -1.01778 D35 -1.00931 0.00008 0.00000 0.01500 0.01500 -0.99431 D36 2.99305 0.00003 0.00000 0.01741 0.01741 3.01046 D37 1.04983 0.00001 0.00000 0.01728 0.01728 1.06711 D38 1.04537 0.00009 0.00000 0.01512 0.01512 1.06049 D39 -1.23546 0.00005 0.00000 0.01753 0.01752 -1.21793 D40 3.10451 0.00002 0.00000 0.01740 0.01740 3.12191 D41 0.92947 -0.00003 0.00000 0.00374 0.00374 0.93322 D42 3.09504 0.00004 0.00000 0.00208 0.00208 3.09712 D43 0.50915 0.00004 0.00000 0.00342 0.00342 0.51257 D44 -2.71402 -0.00000 0.00000 0.00220 0.00220 -2.71182 D45 2.78837 0.00006 0.00000 -0.00004 -0.00004 2.78833 D46 -0.43480 0.00002 0.00000 -0.00125 -0.00126 -0.43606 D47 -1.55367 -0.00006 0.00000 -0.00270 -0.00269 -1.55636 D48 1.50634 -0.00010 0.00000 -0.00391 -0.00391 1.50243 D49 0.54305 0.00005 0.00000 0.05755 0.05755 0.60060 D50 2.75025 0.00010 0.00000 0.05956 0.05956 2.80981 D51 -1.49565 0.00001 0.00000 0.05765 0.05765 -1.43800 D52 3.05736 -0.00004 0.00000 -0.00108 -0.00108 3.05629 D53 -0.08880 -0.00003 0.00000 -0.00094 -0.00094 -0.08974 D54 -0.00509 -0.00000 0.00000 0.00010 0.00010 -0.00499 D55 3.13193 0.00001 0.00000 0.00024 0.00024 3.13217 D56 -3.06113 0.00004 0.00000 0.00126 0.00126 -3.05988 D57 0.08319 0.00003 0.00000 0.00131 0.00131 0.08450 D58 0.00427 0.00000 0.00000 0.00014 0.00014 0.00441 D59 -3.13460 -0.00001 0.00000 0.00019 0.00019 -3.13441 D60 0.00282 -0.00001 0.00000 -0.00041 -0.00041 0.00241 D61 3.13855 0.00000 0.00000 -0.00030 -0.00030 3.13825 D62 -3.13426 -0.00002 0.00000 -0.00055 -0.00055 -3.13481 D63 0.00147 -0.00001 0.00000 -0.00044 -0.00044 0.00103 D64 0.00052 0.00001 0.00000 0.00049 0.00049 0.00101 D65 3.13572 0.00002 0.00000 0.00064 0.00064 3.13636 D66 -3.13529 0.00000 0.00000 0.00038 0.00038 -3.13491 D67 -0.00009 0.00001 0.00000 0.00053 0.00053 0.00044 D68 -0.00133 -0.00001 0.00000 -0.00026 -0.00026 -0.00158 D69 3.13412 -0.00000 0.00000 -0.00013 -0.00013 3.13399 D70 -3.13652 -0.00002 0.00000 -0.00041 -0.00041 -3.13693 D71 -0.00108 -0.00001 0.00000 -0.00028 -0.00028 -0.00136 D72 -3.14070 -0.00002 0.00000 0.00041 0.00041 -3.14029 D73 0.00199 -0.00001 0.00000 0.00041 0.00041 0.00240 D74 -0.00548 -0.00002 0.00000 0.00056 0.00056 -0.00492 D75 3.13721 0.00000 0.00000 0.00056 0.00056 3.13777 D76 -0.00118 -0.00000 0.00000 -0.00006 -0.00006 -0.00124 D77 3.13768 0.00001 0.00000 -0.00011 -0.00011 3.13757 D78 -3.13655 -0.00001 0.00000 -0.00019 -0.00019 -3.13673 D79 0.00231 0.00000 0.00000 -0.00024 -0.00024 0.00207 D80 -2.11438 -0.00001 0.00000 -0.00215 -0.00215 -2.11653 D81 -0.00636 0.00001 0.00000 0.00062 0.00061 -0.00575 D82 -3.14121 -0.00000 0.00000 0.00087 0.00087 -3.14033 D83 3.13427 0.00001 0.00000 0.00037 0.00037 3.13464 D84 -0.00057 0.00000 0.00000 0.00063 0.00063 0.00006 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.113656 0.001800 NO RMS Displacement 0.028131 0.001200 NO Predicted change in Energy=-1.725023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.978777 -0.996123 -0.682083 2 8 0 -6.255689 -0.361176 0.375778 3 6 0 -4.926135 -0.097632 0.180929 4 6 0 -4.218210 -0.409172 -0.990052 5 6 0 -2.857470 -0.091992 -1.079340 6 6 0 -2.176861 0.534433 -0.027468 7 6 0 -0.698100 0.870579 -0.130073 8 6 0 0.178966 -0.367689 -0.167059 9 6 0 1.628184 -0.193242 -0.184833 10 6 0 2.291009 0.917512 0.410392 11 6 0 3.671772 1.003096 0.462610 12 6 0 4.455309 -0.029235 -0.087236 13 6 0 3.838983 -1.143935 -0.689056 14 6 0 2.458405 -1.213536 -0.731902 15 1 0 1.986913 -2.077044 -1.202441 16 1 0 4.452123 -1.932928 -1.117366 17 7 0 5.882428 0.058065 -0.041256 18 8 0 6.561113 -0.863352 -0.533629 19 8 0 6.411462 1.052535 0.490945 20 1 0 4.159214 1.861090 0.918731 21 1 0 1.706056 1.730473 0.836174 22 1 0 -0.149537 -1.058650 -0.955654 23 1 0 -0.437422 1.481996 0.748186 24 6 0 -2.906120 0.844652 1.131508 25 6 0 -4.260936 0.533393 1.243592 26 1 0 -4.819141 0.779176 2.146832 27 1 0 -2.406745 1.341079 1.964984 28 1 0 -2.324169 -0.335486 -1.998328 29 1 0 -4.707351 -0.893221 -1.831816 30 1 0 -8.003843 -1.106172 -0.316677 31 1 0 -6.976507 -0.376790 -1.590836 32 1 0 -6.560561 -1.987584 -0.908787 33 8 0 -0.434239 1.664252 -1.324374 34 1 0 -1.026567 2.428781 -1.310492 35 1 0 -0.075385 -1.024427 0.924642 36 8 0 -0.331708 -1.726419 2.061354 37 1 0 -1.271942 -1.574166 2.225929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430064 0.000000 3 C 2.401127 1.369356 0.000000 4 C 2.839029 2.453388 1.403357 0.000000 5 C 4.237975 3.706443 2.422330 1.400068 0.000000 6 C 5.082275 4.195421 2.828682 2.446235 1.400739 7 C 6.575424 5.714884 4.348614 3.842981 2.547652 8 C 7.203711 6.457515 5.124069 4.473723 3.182485 9 C 8.658617 7.905564 6.565213 5.905534 4.575094 10 C 9.528086 8.641891 7.291799 6.789055 5.453919 11 C 10.896852 10.021141 8.672656 8.145953 6.797634 12 C 11.490302 10.726139 9.385526 8.728652 7.380037 13 C 10.818772 10.180815 8.870114 8.096224 6.789800 14 C 9.439817 8.825469 7.523957 6.729846 5.443997 15 H 9.045593 8.565948 7.322706 6.428877 5.236758 16 H 11.477480 10.925068 9.643941 8.804131 7.537947 17 N 12.920238 12.152512 10.811968 10.155856 8.802611 18 O 13.541354 12.858834 11.534894 10.798537 9.465860 19 O 13.596746 12.746315 11.400005 10.831430 9.470419 20 H 11.609527 10.663183 9.323332 8.887001 7.552528 21 H 9.228529 8.244776 6.910664 6.558209 5.274120 22 H 6.835003 6.288423 5.003125 4.120328 2.877955 23 H 7.139752 6.114589 4.792238 4.570814 3.416712 24 C 4.823287 3.639335 2.423213 2.791894 2.401566 25 C 3.665283 2.352104 1.403544 2.424751 2.785110 26 H 3.977245 2.549648 2.155230 3.407834 3.874955 27 H 5.776933 4.498624 3.405888 3.882914 3.394813 28 H 4.882041 4.592809 3.402347 2.146962 1.090064 29 H 2.547912 2.748436 2.175310 1.087258 2.151801 30 H 1.093798 2.022513 3.276744 3.907718 5.300507 31 H 1.099733 2.094611 2.724171 2.823153 4.160433 32 H 1.099679 2.094817 2.725940 2.825703 4.163561 33 O 7.093737 6.393915 5.054434 4.327736 3.002746 34 H 6.895916 6.162068 4.879931 4.282901 3.124089 35 H 7.087960 6.239976 4.994180 4.605170 3.553220 36 O 7.227953 6.308614 5.224721 5.113816 4.349114 37 H 6.431068 5.452719 4.440193 4.514448 3.954181 6 7 8 9 10 6 C 0.000000 7 C 1.519953 0.000000 8 C 2.526506 1.517867 0.000000 9 C 3.877195 2.558576 1.459788 0.000000 10 C 4.505589 3.037939 2.538881 1.423870 0.000000 11 C 5.887812 4.411872 3.804633 2.454926 1.384399 12 C 6.656349 5.231551 4.290459 2.833560 2.414159 13 C 6.280525 4.995583 3.777667 2.458799 2.802602 14 C 5.003730 3.830047 2.496066 1.424623 2.423680 15 H 5.053453 4.128892 2.694918 2.170927 3.414831 16 H 7.156757 5.946360 4.648971 3.445397 3.889662 17 N 8.073367 6.631094 5.720714 4.264078 3.720340 18 O 8.863531 7.474325 6.411853 4.990440 4.721911 19 O 8.619541 7.138952 6.426042 4.988826 4.123452 20 H 6.542260 5.067011 4.689219 3.441548 2.153820 21 H 4.153725 2.730021 2.782223 2.179266 1.088286 22 H 2.740344 2.168970 1.098737 2.122119 3.424553 23 H 2.127243 1.101418 2.153820 2.818452 2.806614 24 C 1.404023 2.543150 3.560028 4.834241 5.247425 25 C 2.441099 3.833335 4.744957 6.103289 6.615871 26 H 3.430616 4.709101 5.625874 6.924612 7.320422 27 H 2.161803 2.744104 3.761834 4.822500 4.966392 28 H 2.159339 2.754827 3.101655 4.350872 5.354605 29 H 3.420123 4.699044 5.188804 6.583428 7.568572 30 H 6.060441 7.570750 8.217427 9.676093 10.517029 31 H 5.129430 6.565680 7.295753 8.720736 9.569064 32 H 5.133626 6.568405 6.971043 8.414233 9.409044 33 O 2.448507 1.458044 2.417474 3.000404 3.315721 34 H 2.560836 1.982239 3.252844 3.897412 4.031338 35 H 2.784378 2.256379 1.299157 2.196350 3.104094 36 O 3.588764 3.417747 2.659465 3.352188 4.073658 37 H 3.216033 3.443374 3.047476 4.016149 4.711608 11 12 13 14 15 11 C 0.000000 12 C 1.407824 0.000000 13 C 2.442137 1.408759 0.000000 14 C 2.795098 2.409520 1.382995 0.000000 15 H 3.885667 3.395613 2.136451 1.090577 0.000000 16 H 3.424253 2.164538 1.087152 2.154302 2.470884 17 N 2.456412 1.430525 2.457665 3.717243 4.591523 18 O 3.581118 2.308555 2.740962 4.122396 4.779504 19 O 2.740282 2.308908 3.582532 4.717742 5.677892 20 H 1.087106 2.161705 3.423113 3.882096 4.972642 21 H 2.129007 3.392293 3.890749 3.419369 4.328051 22 H 4.567787 4.797755 3.998330 2.622102 2.379590 23 H 4.146851 5.188503 5.220040 4.224022 4.727484 24 C 6.613713 7.512633 7.263976 6.040411 6.158360 25 C 7.984887 8.835190 8.494542 7.218302 7.199519 26 H 8.659235 9.573923 9.311483 8.075932 8.105429 27 H 6.270545 7.292267 7.226918 6.121188 6.404715 28 H 6.618106 7.050346 6.352340 5.024721 4.717190 29 H 8.892137 9.367196 8.626040 7.256753 6.827204 30 H 11.890176 12.507714 11.848739 10.471035 10.076824 31 H 10.931906 11.535512 10.880099 9.510808 9.131517 32 H 10.748281 11.218711 10.436021 9.053849 8.552984 33 O 4.526562 5.320346 5.152666 4.123114 4.458042 34 H 5.220236 6.131001 6.068283 5.074078 5.421734 35 H 4.285500 4.747789 4.235633 3.033149 3.144130 36 O 5.102361 5.514744 5.029782 3.981213 4.018867 37 H 5.847382 6.367020 5.899474 4.774338 4.756757 16 17 18 19 20 16 H 0.000000 17 N 2.677283 0.000000 18 O 2.435689 1.245815 0.000000 19 O 3.916461 1.245827 2.177791 0.000000 20 H 4.315792 2.672440 3.911656 2.430922 0.000000 21 H 4.977722 4.583548 5.672378 4.766512 2.458020 22 H 4.686767 6.202240 6.726743 7.042476 5.532047 23 H 6.248971 6.526201 7.491542 6.867156 4.615394 24 C 8.180228 8.901273 9.763117 9.341888 7.141245 25 C 9.358112 10.235458 11.055594 10.711493 8.530372 26 H 10.196412 10.946748 11.806479 11.355313 9.126315 27 H 8.201468 8.624471 9.566873 8.945213 6.669099 28 H 7.017552 8.445901 9.020654 9.188815 7.440997 29 H 9.245939 10.782136 11.343035 11.524287 9.683373 30 H 12.509025 13.937712 14.568595 14.598401 12.580574 31 H 11.543800 12.959263 13.587552 13.624041 11.632297 32 H 11.014794 12.639829 13.175089 13.396827 11.535411 33 O 6.071168 6.642778 7.479906 7.108671 5.115670 34 H 7.005559 7.413870 8.307499 7.775829 5.673098 35 H 5.049109 6.131907 6.796735 6.825032 5.124264 36 O 5.747342 6.798590 7.415510 7.460503 5.860392 37 H 6.638618 7.680450 8.335296 8.303278 6.557988 21 22 23 24 25 21 H 0.000000 22 H 3.799090 0.000000 23 H 2.159625 3.072593 0.000000 24 C 4.705749 3.946841 2.578297 0.000000 25 C 6.099507 4.926955 3.970458 1.394622 0.000000 26 H 6.723167 5.899849 4.652915 2.166753 1.089883 27 H 4.282636 4.402705 2.319200 1.091100 2.147275 28 H 5.342780 2.517768 3.795575 3.395183 3.875057 29 H 7.425209 4.644210 5.525428 3.878908 3.419452 30 H 10.181246 7.880398 8.067421 5.647100 4.374010 31 H 9.258393 6.890276 7.189280 5.046893 4.029484 32 H 9.230699 6.478143 7.230240 5.053642 4.034394 33 O 3.041909 2.762464 2.080560 3.579567 4.745198 34 H 3.544438 3.613484 2.341293 3.464903 4.536186 35 H 3.281895 1.882068 2.538575 3.398427 4.477429 36 O 4.195671 3.095389 3.468359 3.755345 4.605901 37 H 4.660529 3.412919 3.495751 3.117527 3.786936 26 27 28 29 30 26 H 0.000000 27 H 2.483637 0.000000 28 H 4.964848 4.304130 0.000000 29 H 4.317297 4.969968 2.453233 0.000000 30 H 4.445869 6.520930 5.973325 3.634262 0.000000 31 H 4.467735 6.039674 4.670333 2.339625 1.791898 32 H 4.474854 6.049194 4.675848 2.341795 1.791799 33 O 5.662154 3.849039 2.832843 5.005762 8.123399 34 H 5.390538 3.717087 3.130185 4.985543 7.884538 35 H 5.220148 3.480398 3.751722 5.391695 8.025459 36 O 5.140270 3.704674 4.731344 5.915847 8.056141 37 H 4.257593 3.139192 4.526131 5.360132 7.211266 31 32 33 34 35 31 H 0.000000 32 H 1.798016 0.000000 33 O 6.858435 7.144260 0.000000 34 H 6.584193 7.091596 0.967239 0.000000 35 H 7.373774 6.807836 3.523612 4.221992 0.000000 36 O 7.701516 6.905690 4.792736 5.396097 1.360371 37 H 6.967315 6.161725 4.877884 5.346969 1.851299 36 37 36 O 0.000000 37 H 0.966595 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990783 -0.962451 -0.499596 2 8 0 -6.258416 -0.124217 0.398228 3 6 0 -4.922932 0.063736 0.160969 4 6 0 -4.217424 -0.512138 -0.906757 5 6 0 -2.850022 -0.249217 -1.052617 6 6 0 -2.160280 0.580218 -0.159105 7 6 0 -0.674438 0.856382 -0.321168 8 6 0 0.176627 -0.376542 -0.077224 9 6 0 1.629236 -0.238784 -0.121156 10 6 0 2.313007 0.962640 0.220083 11 6 0 3.695061 1.030512 0.263442 12 6 0 4.458802 -0.112816 -0.038994 13 6 0 3.821461 -1.320454 -0.385416 14 6 0 2.439893 -1.370678 -0.423154 15 1 0 1.952136 -2.307254 -0.695692 16 1 0 4.419497 -2.196341 -0.624319 17 7 0 5.887259 -0.045553 -0.001718 18 8 0 6.548286 -1.065991 -0.273393 19 8 0 6.435064 1.031201 0.302576 20 1 0 4.198702 1.958219 0.523262 21 1 0 1.743663 1.860789 0.451469 22 1 0 -0.163400 -1.217779 -0.696841 23 1 0 -0.404215 1.641146 0.402880 24 6 0 -2.887102 1.152575 0.897030 25 6 0 -4.248540 0.900339 1.063867 26 1 0 -4.804762 1.350119 1.886156 27 1 0 -2.380480 1.810644 1.604685 28 1 0 -2.318591 -0.699749 -1.890974 29 1 0 -4.713524 -1.160164 -1.625141 30 1 0 -8.019255 -0.969090 -0.127312 31 1 0 -6.972229 -0.558877 -1.522433 32 1 0 -6.592603 -1.987510 -0.498834 33 8 0 -0.389659 1.361881 -1.658801 34 1 0 -0.965891 2.122133 -1.818566 35 1 0 -0.095402 -0.771310 1.130239 36 8 0 -0.370514 -1.200249 2.391562 37 1 0 -1.307946 -0.997034 2.510853 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0589367 0.0961134 0.0955224 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4875329484 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999563 -0.029544 -0.000221 0.000153 Ang= -3.39 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25456707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2042. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 2007 212. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2257 1822. Error on total polarization charges = 0.02728 SCF Done: E(RB3LYP) = -1012.24868912 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0062 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 -0.000000204 -0.000005673 0.000000325 2 8 -0.000000669 0.000001679 -0.000002193 3 6 0.000002479 -0.000004905 0.000008191 4 6 0.000005710 -0.000005260 -0.000003236 5 6 -0.000001330 -0.000001220 -0.000000756 6 6 0.000014438 0.000001067 0.000028098 7 6 0.000020181 -0.000051287 0.000028571 8 6 -0.000003608 0.000031582 -0.000050755 9 6 0.000018218 -0.000009758 0.000001968 10 6 -0.000005929 0.000015202 -0.000010136 11 6 -0.000002358 0.000004107 -0.000000829 12 6 0.000001392 -0.000001769 -0.000000028 13 6 0.000000485 0.000003084 -0.000005332 14 6 0.000000509 -0.000005191 0.000010822 15 1 0.000001241 -0.000002766 0.000002277 16 1 -0.000000382 0.000000187 0.000001101 17 7 -0.000005978 0.000005239 -0.000007758 18 8 0.000003517 0.000002630 -0.000004164 19 8 0.000005598 -0.000000558 0.000004293 20 1 -0.000002324 -0.000001483 0.000004122 21 1 0.000000074 -0.000002137 0.000003165 22 1 -0.000036321 -0.000002346 0.000014693 23 1 -0.000045484 -0.000033426 0.000016342 24 6 -0.000008120 0.000009786 -0.000011440 25 6 -0.000002416 -0.000002625 -0.000001080 26 1 -0.000000531 -0.000000081 0.000001546 27 1 0.000003642 0.000003765 -0.000002801 28 1 0.000003341 0.000009862 -0.000007221 29 1 0.000001868 0.000002253 0.000001890 30 1 0.000000039 -0.000001184 0.000000916 31 1 0.000000817 -0.000000927 -0.000000758 32 1 -0.000001806 -0.000001210 0.000000347 33 8 0.000019794 0.000080796 -0.000082511 34 1 0.000010555 -0.000004463 0.000001762 35 1 0.000024493 -0.000025977 0.000031910 36 8 -0.000015306 -0.000014642 0.000045336 37 1 -0.000005625 0.000007649 -0.000016674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082511 RMS 0.000017623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089471 RMS 0.000013881 Search for a saddle point. Step number 67 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06055 0.00062 0.00114 0.00306 0.00349 Eigenvalues --- 0.00434 0.00571 0.00620 0.01362 0.01474 Eigenvalues --- 0.01626 0.01704 0.01749 0.01800 0.01831 Eigenvalues --- 0.01996 0.02017 0.02076 0.02150 0.02278 Eigenvalues --- 0.02295 0.02396 0.02445 0.02539 0.02721 Eigenvalues --- 0.02792 0.02810 0.02861 0.03222 0.04225 Eigenvalues --- 0.04582 0.04905 0.05345 0.06452 0.06770 Eigenvalues --- 0.07610 0.07916 0.08309 0.08406 0.09774 Eigenvalues --- 0.10786 0.10796 0.11081 0.11346 0.11410 Eigenvalues --- 0.11734 0.11764 0.12352 0.12456 0.12556 Eigenvalues --- 0.12886 0.15098 0.15971 0.16843 0.17319 Eigenvalues --- 0.17806 0.18078 0.18117 0.18415 0.18845 Eigenvalues --- 0.19423 0.19793 0.21047 0.21744 0.21886 Eigenvalues --- 0.22146 0.24143 0.25585 0.27975 0.29318 Eigenvalues --- 0.32092 0.32683 0.32997 0.33155 0.33920 Eigenvalues --- 0.34050 0.34280 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36518 Eigenvalues --- 0.36714 0.36788 0.37429 0.39417 0.40390 Eigenvalues --- 0.41127 0.41961 0.44200 0.44875 0.45254 Eigenvalues --- 0.45916 0.46421 0.49084 0.49876 0.50516 Eigenvalues --- 0.51793 0.52328 0.52351 0.52580 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 A30 1 0.82439 -0.52254 0.06027 -0.05769 0.05458 D32 D38 D44 R16 R17 1 -0.05287 -0.05167 0.05124 -0.04671 0.04652 RFO step: Lambda0=3.933844601D-09 Lambda=-8.99932973D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00278902 RMS(Int)= 0.00000378 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00000 0.00000 0.00001 0.00001 2.70244 R2 2.06698 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 R4 2.07809 -0.00000 0.00000 -0.00000 -0.00000 2.07809 R5 2.58771 0.00000 0.00000 -0.00001 -0.00001 2.58770 R6 2.65196 0.00001 0.00000 0.00002 0.00002 2.65198 R7 2.65231 -0.00000 0.00000 -0.00001 -0.00001 2.65230 R8 2.64574 -0.00000 0.00000 -0.00002 -0.00002 2.64572 R9 2.05462 -0.00000 0.00000 -0.00001 -0.00001 2.05461 R10 2.64701 -0.00000 0.00000 0.00001 0.00001 2.64703 R11 2.05992 0.00001 0.00000 0.00001 0.00001 2.05993 R12 2.87230 -0.00002 0.00000 -0.00005 -0.00005 2.87224 R13 2.65322 -0.00001 0.00000 -0.00001 -0.00001 2.65320 R14 2.86835 -0.00001 0.00000 0.00000 0.00000 2.86836 R15 2.08138 -0.00004 0.00000 -0.00006 -0.00006 2.08131 R16 2.75530 0.00009 0.00000 0.00046 0.00046 2.75576 R17 2.75860 0.00001 0.00000 0.00005 0.00005 2.75865 R18 2.07631 0.00000 0.00000 -0.00002 -0.00002 2.07629 R19 2.45505 0.00007 0.00000 0.00020 0.00020 2.45525 R20 2.69072 0.00000 0.00000 -0.00001 -0.00001 2.69072 R21 2.69215 0.00000 0.00000 -0.00004 -0.00004 2.69211 R22 2.61613 -0.00000 0.00000 0.00000 0.00000 2.61614 R23 2.05656 -0.00000 0.00000 -0.00001 -0.00001 2.05655 R24 2.66040 0.00001 0.00000 0.00000 0.00000 2.66041 R25 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66217 0.00000 0.00000 -0.00001 -0.00001 2.66216 R27 2.70330 0.00000 0.00000 0.00003 0.00003 2.70333 R28 2.61348 0.00000 0.00000 0.00002 0.00002 2.61350 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R31 2.35425 0.00000 0.00000 -0.00001 -0.00001 2.35424 R32 2.35427 0.00000 0.00000 -0.00001 -0.00001 2.35427 R33 3.93169 0.00003 0.00000 0.00048 0.00048 3.93217 R34 2.63545 0.00000 0.00000 0.00001 0.00001 2.63546 R35 2.06188 0.00000 0.00000 0.00000 0.00000 2.06188 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82782 -0.00001 0.00000 -0.00002 -0.00002 1.82779 R38 2.57073 0.00003 0.00000 0.00063 0.00063 2.57136 R39 1.82660 0.00000 0.00000 0.00001 0.00001 1.82661 A1 1.84565 -0.00000 0.00000 -0.00001 -0.00001 1.84564 A2 1.93926 -0.00000 0.00000 0.00001 0.00001 1.93927 A3 1.93961 0.00000 0.00000 -0.00001 -0.00001 1.93960 A4 1.91203 0.00000 0.00000 -0.00000 -0.00000 1.91203 A5 1.91194 -0.00000 0.00000 0.00001 0.00001 1.91195 A6 1.91411 -0.00000 0.00000 0.00000 0.00000 1.91411 A7 2.06137 0.00001 0.00000 0.00002 0.00002 2.06139 A8 2.17219 0.00000 0.00000 -0.00001 -0.00001 2.17218 A9 2.02524 -0.00000 0.00000 0.00001 0.00001 2.02524 A10 2.08574 -0.00000 0.00000 0.00000 0.00000 2.08574 A11 2.08656 0.00000 0.00000 -0.00001 -0.00001 2.08656 A12 2.11519 0.00000 0.00000 -0.00000 -0.00000 2.11519 A13 2.08143 -0.00000 0.00000 0.00001 0.00001 2.08144 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-0.00007 -0.00007 -0.00581 D82 -3.14033 -0.00000 0.00000 -0.00024 -0.00024 -3.14058 D83 3.13464 0.00000 0.00000 0.00023 0.00023 3.13487 D84 0.00006 0.00000 0.00000 0.00005 0.00005 0.00011 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.011567 0.001800 NO RMS Displacement 0.002788 0.001200 NO Predicted change in Energy=-4.479972D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977327 -0.998002 -0.684499 2 8 0 -6.255701 -0.361547 0.373461 3 6 0 -4.926093 -0.097451 0.179757 4 6 0 -4.216986 -0.408887 -0.990552 5 6 0 -2.856262 -0.091348 -1.078586 6 6 0 -2.176765 0.535229 -0.026075 7 6 0 -0.697831 0.870973 -0.127090 8 6 0 0.178592 -0.367743 -0.164427 9 6 0 1.627893 -0.193892 -0.183347 10 6 0 2.291408 0.917048 0.410755 11 6 0 3.672236 1.002664 0.461253 12 6 0 4.455095 -0.029716 -0.089473 13 6 0 3.838045 -1.144717 -0.689985 14 6 0 2.457408 -1.214513 -0.730821 15 1 0 1.985356 -2.078283 -1.200319 16 1 0 4.450667 -1.933806 -1.118859 17 7 0 5.882286 0.057866 -0.045816 18 8 0 6.560329 -0.863182 -0.539750 19 8 0 6.412017 1.052184 0.485968 20 1 0 4.160214 1.860770 0.916587 21 1 0 1.706944 1.730101 0.837016 22 1 0 -0.151053 -1.058857 -0.952393 23 1 0 -0.437940 1.481159 0.752215 24 6 0 -2.907302 0.845751 1.132006 25 6 0 -4.262149 0.534161 1.242849 26 1 0 -4.821287 0.779990 2.145502 27 1 0 -2.408813 1.342442 1.965858 28 1 0 -2.322042 -0.334633 -1.997103 29 1 0 -4.705222 -0.893091 -1.832749 30 1 0 -8.002585 -1.108727 -0.319836 31 1 0 -6.974904 -0.379386 -1.593739 32 1 0 -6.557987 -1.989244 -0.910073 33 8 0 -0.432551 1.666176 -1.320353 34 1 0 -1.024101 2.431274 -1.305490 35 1 0 -0.075683 -1.023383 0.928074 36 8 0 -0.333834 -1.722643 2.066454 37 1 0 -1.275554 -1.573596 2.225411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430069 0.000000 3 C 2.401143 1.369352 0.000000 4 C 2.839050 2.453391 1.403370 0.000000 5 C 4.237983 3.706431 2.422326 1.400055 0.000000 6 C 5.082294 4.195420 2.828684 2.446237 1.400747 7 C 6.575397 5.714856 4.348586 3.842924 2.547593 8 C 7.202421 6.456740 5.123410 4.472727 3.181575 9 C 8.657225 7.905011 6.564745 5.904271 4.573796 10 C 9.527667 8.642295 7.292111 6.788296 5.452843 11 C 10.896265 10.021612 8.672990 8.144940 6.796267 12 C 11.488772 10.725929 9.385294 8.727010 7.378216 13 C 10.816368 10.179783 8.869235 8.094154 6.787808 14 C 9.437332 8.824129 7.522836 6.727855 5.442198 15 H 9.042276 8.563818 7.320958 6.426502 5.234882 16 H 11.474469 10.923613 9.642729 8.801707 7.535747 17 N 12.918685 12.152466 10.811849 10.154097 8.800631 18 O 13.539100 12.858312 11.534380 10.796301 9.463522 19 O 13.595873 12.746857 11.400358 10.830076 9.468711 20 H 11.609516 10.664190 9.324082 8.886282 7.551318 21 H 9.228982 8.245822 6.911520 6.558066 5.273523 22 H 6.831800 6.285766 5.000707 4.117734 2.875787 23 H 7.139605 6.114357 4.791997 4.570635 3.416561 24 C 4.823299 3.639332 2.423206 2.791888 2.401557 25 C 3.665294 2.352101 1.403539 2.424759 2.785110 26 H 3.977269 2.549663 2.155236 3.407849 3.874957 27 H 5.776970 4.498650 3.405899 3.882911 3.394790 28 H 4.882076 4.592817 3.402360 2.146968 1.090070 29 H 2.547929 2.748433 2.175317 1.087255 2.151792 30 H 1.093798 2.022509 3.276748 3.907735 5.300510 31 H 1.099731 2.094623 2.724408 2.823263 4.160717 32 H 1.099677 2.094810 2.725744 2.825648 4.163313 33 O 7.094804 6.394508 5.054961 4.328580 3.003617 34 H 6.898293 6.163470 4.881183 4.284882 3.126006 35 H 7.087575 6.240051 4.994377 4.605336 3.553448 36 O 7.226952 6.307718 5.223956 5.113718 4.349143 37 H 6.427215 5.449830 4.437357 4.511207 3.951214 6 7 8 9 10 6 C 0.000000 7 C 1.519926 0.000000 8 C 2.526303 1.517870 0.000000 9 C 3.877083 2.558534 1.459814 0.000000 10 C 4.505682 3.037589 2.538801 1.423866 0.000000 11 C 5.887851 4.411459 3.804607 2.454912 1.384401 12 C 6.656181 5.231185 4.290496 2.833520 2.414152 13 C 6.280202 4.995401 3.777764 2.458765 2.802604 14 C 5.003381 3.830049 2.496162 1.424602 2.423697 15 H 5.052974 4.129095 2.695072 2.170931 3.414855 16 H 7.156337 5.946211 4.649098 3.445365 3.889664 17 N 8.073201 6.630663 5.720781 4.264054 3.720357 18 O 8.863195 7.473852 6.411933 4.990380 4.721902 19 O 8.619548 7.138530 6.426102 4.988840 4.123510 20 H 6.542398 5.066513 4.689155 3.441531 2.153813 21 H 4.154015 2.729568 2.782031 2.179252 1.088280 22 H 2.739103 2.168948 1.098724 2.122321 3.424615 23 H 2.126977 1.101384 2.153784 2.819351 2.807874 24 C 1.404015 2.543171 3.560344 4.835184 5.248987 25 C 2.441106 3.833346 4.744896 6.103826 6.617257 26 H 3.430619 4.709123 5.625997 6.925597 7.322469 27 H 2.161767 2.744116 3.762647 4.824355 4.969043 28 H 2.159332 2.754723 3.100479 4.348736 5.352420 29 H 3.420126 4.698976 5.187574 6.581622 7.567215 30 H 6.060451 7.570720 8.216135 9.674795 10.516835 31 H 5.129934 6.566285 7.294900 8.719617 9.568870 32 H 5.133178 6.567749 6.968984 8.411899 9.407598 33 O 2.448771 1.458286 2.417951 2.999677 3.313288 34 H 2.561352 1.982326 3.253151 3.896636 4.028768 35 H 2.784639 2.255887 1.299261 2.196698 3.104193 36 O 3.587904 3.416281 2.659918 3.353663 4.074458 37 H 3.213800 3.441503 3.046301 4.016927 4.713756 11 12 13 14 15 11 C 0.000000 12 C 1.407826 0.000000 13 C 2.442148 1.408756 0.000000 14 C 2.795125 2.409528 1.383004 0.000000 15 H 3.885694 3.395617 2.136456 1.090578 0.000000 16 H 3.424261 2.164536 1.087152 2.154306 2.470884 17 N 2.456437 1.430543 2.457658 3.717254 4.591523 18 O 3.581127 2.308555 2.740923 4.122366 4.779456 19 O 2.740340 2.308936 3.582537 4.717778 5.677915 20 H 1.087105 2.161723 3.423130 3.882122 4.972669 21 H 2.129022 3.392296 3.890746 3.419366 4.328053 22 H 4.567910 4.797953 3.998641 2.622478 2.380113 23 H 4.148151 5.189698 5.221036 4.224818 4.728042 24 C 6.615501 7.514209 7.265075 6.041103 6.158556 25 C 7.986542 8.836480 8.495153 7.218426 7.198976 26 H 8.661767 9.576115 9.312814 8.076551 8.105222 27 H 6.273631 7.295234 7.229295 6.122925 6.405838 28 H 6.615379 7.047099 6.349131 5.022031 4.714749 29 H 8.890339 9.364605 8.623030 7.254021 6.824110 30 H 11.889891 12.506443 11.846469 10.468598 10.073443 31 H 10.931360 11.533861 10.877609 9.508447 9.128378 32 H 10.746604 11.216108 10.432600 9.050396 8.548735 33 O 4.523676 5.317912 5.151356 4.122836 4.458885 34 H 5.217076 6.128356 6.066879 5.073747 5.422545 35 H 4.285987 4.748760 4.236757 3.033976 3.144957 36 O 5.104172 5.517958 5.033541 3.984216 4.022056 37 H 5.850640 6.370446 5.901895 4.775275 4.756455 16 17 18 19 20 16 H 0.000000 17 N 2.677259 0.000000 18 O 2.435627 1.245810 0.000000 19 O 3.916440 1.245824 2.177779 0.000000 20 H 4.315810 2.672493 3.911699 2.431021 0.000000 21 H 4.977718 4.583584 5.672385 4.766605 2.458035 22 H 4.687117 6.202430 6.726901 7.042674 5.532118 23 H 6.249911 6.527471 7.492721 6.868538 4.616724 24 C 8.181200 8.903083 9.764796 9.343965 7.143280 25 C 9.358509 10.237045 11.056955 10.713498 8.532440 26 H 10.197542 10.949420 11.808969 11.358488 9.129385 27 H 8.203764 8.627821 9.570181 8.948820 6.672462 28 H 7.014146 8.442309 9.016637 9.185461 7.438348 29 H 9.242458 10.779276 11.339549 11.521872 9.681867 30 H 12.506105 13.936488 14.566644 14.597932 12.580951 31 H 11.540598 12.957415 13.584825 13.622930 11.632320 32 H 11.010773 12.637167 13.171763 13.394783 11.534258 33 O 6.070114 6.639900 7.477122 7.105483 5.112265 34 H 7.004415 7.410670 8.304419 7.772198 5.669234 35 H 5.050411 6.133104 6.798296 6.825957 5.124577 36 O 5.751718 6.802356 7.420273 7.463518 5.861699 37 H 6.641046 7.684713 8.339776 8.307775 6.561666 21 22 23 24 25 21 H 0.000000 22 H 3.799003 0.000000 23 H 2.160946 3.072405 0.000000 24 C 4.707479 3.945777 2.577932 0.000000 25 C 6.101233 4.925232 3.970152 1.394627 0.000000 26 H 6.725522 5.898253 4.652592 2.166757 1.089885 27 H 4.285326 4.402262 2.318731 1.091101 2.147304 28 H 5.341169 2.515773 3.795483 3.395167 3.875062 29 H 7.424597 4.641440 5.525287 3.878899 3.419453 30 H 10.181955 7.877130 8.067259 5.647100 4.374006 31 H 9.259211 6.887521 7.190064 5.047378 4.029868 32 H 9.230109 6.474273 7.229237 5.053195 4.034044 33 O 3.039040 2.764134 2.080817 3.579323 4.745238 34 H 3.541268 3.614955 2.341037 3.464349 4.536301 35 H 3.281422 1.882312 2.536708 3.399017 4.477893 36 O 4.194966 3.096363 3.464450 3.754008 4.604687 37 H 4.662333 3.409971 3.493341 3.116307 3.785210 26 27 28 29 30 26 H 0.000000 27 H 2.483677 0.000000 28 H 4.964855 4.304087 0.000000 29 H 4.317308 4.969961 2.453250 0.000000 30 H 4.445875 6.520959 5.973359 3.634282 0.000000 31 H 4.468125 6.040248 4.670528 2.339332 1.791897 32 H 4.474518 6.048698 4.675746 2.342140 1.791802 33 O 5.662020 3.848324 2.833973 5.006806 8.124441 34 H 5.390241 3.715468 3.132606 4.987991 7.886847 35 H 5.220636 3.481037 3.751955 5.391823 8.024982 36 O 5.138740 3.702756 4.732023 5.916162 8.054875 37 H 4.256521 3.139255 4.523250 5.356713 7.207450 31 32 33 34 35 31 H 0.000000 32 H 1.798016 0.000000 33 O 6.860134 7.145025 0.000000 34 H 6.587484 7.093745 0.967227 0.000000 35 H 7.373840 6.806756 3.523706 4.221725 0.000000 36 O 7.700984 6.904409 4.792108 5.394581 1.360704 37 H 6.963809 6.156957 4.876393 5.345042 1.850813 36 37 36 O 0.000000 37 H 0.966601 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989145 -0.968052 -0.497758 2 8 0 -6.258493 -0.123344 0.395390 3 6 0 -4.922894 0.064169 0.158454 4 6 0 -4.215888 -0.517292 -0.905262 5 6 0 -2.848473 -0.254472 -1.051054 6 6 0 -2.160126 0.580208 -0.161345 7 6 0 -0.674096 0.855520 -0.322880 8 6 0 0.176316 -0.376503 -0.072187 9 6 0 1.629005 -0.239754 -0.117464 10 6 0 2.313320 0.963475 0.216226 11 6 0 3.695430 1.031300 0.257902 12 6 0 4.458636 -0.113865 -0.038897 13 6 0 3.820715 -1.323405 -0.377518 14 6 0 2.439089 -1.373643 -0.413350 15 1 0 1.950884 -2.311736 -0.679804 16 1 0 4.418343 -2.200770 -0.611978 17 7 0 5.887168 -0.046576 -0.003932 18 8 0 6.547691 -1.068436 -0.271430 19 8 0 6.435530 1.031606 0.294228 20 1 0 4.199494 1.960367 0.511972 21 1 0 1.744356 1.863040 0.442973 22 1 0 -0.164648 -1.221132 -0.686631 23 1 0 -0.404924 1.643316 0.398210 24 6 0 -2.888529 1.158436 0.890482 25 6 0 -4.250033 0.906446 1.057202 26 1 0 -4.807430 1.360636 1.876267 27 1 0 -2.383014 1.820767 1.594949 28 1 0 -2.315873 -0.709280 -1.886361 29 1 0 -4.710858 -1.169545 -1.620589 30 1 0 -8.017921 -0.973524 -0.126294 31 1 0 -6.970196 -0.570912 -1.523101 32 1 0 -6.589789 -1.992624 -0.490199 33 8 0 -0.387536 1.355378 -1.662515 34 1 0 -0.962977 2.115471 -1.825773 35 1 0 -0.095923 -0.763401 1.137885 36 8 0 -0.373131 -1.182347 2.402462 37 1 0 -1.312137 -0.982892 2.515620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0585665 0.0961197 0.0955314 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5028059255 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002809 0.000054 0.000015 Ang= 0.32 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2383. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2790 2379. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2383. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2327 975. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869020 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0062 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 -0.000000819 -0.000000823 -0.000000287 2 8 0.000001041 -0.000001492 0.000000381 3 6 0.000000173 0.000001564 -0.000003089 4 6 0.000001280 0.000000720 -0.000001836 5 6 -0.000001791 0.000002008 -0.000003603 6 6 -0.000002448 -0.000003752 -0.000010698 7 6 0.000004480 -0.000001788 -0.000003081 8 6 -0.000006519 -0.000005177 0.000006073 9 6 0.000003260 0.000001145 -0.000015374 10 6 0.000002267 -0.000002635 0.000000519 11 6 0.000000503 0.000000256 -0.000000668 12 6 -0.000001875 0.000000336 0.000000172 13 6 0.000001508 0.000000994 0.000000646 14 6 -0.000001349 0.000002388 -0.000000583 15 1 -0.000000375 -0.000000394 0.000001677 16 1 0.000000250 -0.000000212 0.000001302 17 7 0.000003200 0.000000923 0.000000770 18 8 -0.000000653 0.000001457 0.000001916 19 8 -0.000002214 -0.000000720 -0.000001588 20 1 0.000000530 0.000000776 -0.000000893 21 1 -0.000000636 0.000001222 -0.000000754 22 1 -0.000002221 -0.000010456 0.000009063 23 1 -0.000002777 0.000005840 0.000005004 24 6 0.000003859 -0.000005978 -0.000000894 25 6 -0.000000721 -0.000000728 0.000000242 26 1 -0.000000250 0.000000657 -0.000000426 27 1 -0.000000370 0.000003334 -0.000000846 28 1 0.000001337 -0.000004592 -0.000001333 29 1 0.000000585 -0.000001159 0.000000731 30 1 0.000000079 -0.000000213 -0.000000226 31 1 0.000000171 -0.000001178 -0.000000313 32 1 -0.000000585 -0.000001445 0.000000399 33 8 -0.000003488 -0.000006500 0.000020387 34 1 0.000000426 0.000001599 -0.000002785 35 1 0.000007675 0.000007179 -0.000005736 36 8 -0.000002576 0.000013296 0.000001268 37 1 -0.000000957 0.000003548 0.000004462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020387 RMS 0.000004060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034704 RMS 0.000005728 Search for a saddle point. Step number 68 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06054 -0.00022 0.00170 0.00336 0.00406 Eigenvalues --- 0.00446 0.00512 0.00628 0.01363 0.01472 Eigenvalues --- 0.01653 0.01704 0.01749 0.01800 0.01830 Eigenvalues --- 0.01996 0.02017 0.02075 0.02151 0.02278 Eigenvalues --- 0.02296 0.02396 0.02446 0.02546 0.02726 Eigenvalues --- 0.02792 0.02810 0.02862 0.03222 0.04247 Eigenvalues --- 0.04564 0.04892 0.05353 0.06445 0.06791 Eigenvalues --- 0.07611 0.07925 0.08309 0.08406 0.09807 Eigenvalues --- 0.10786 0.10796 0.11081 0.11346 0.11412 Eigenvalues --- 0.11734 0.11768 0.12364 0.12458 0.12556 Eigenvalues --- 0.12905 0.15108 0.15997 0.16883 0.17319 Eigenvalues --- 0.17809 0.18079 0.18124 0.18415 0.18845 Eigenvalues --- 0.19424 0.19797 0.21049 0.21757 0.21892 Eigenvalues --- 0.22148 0.24150 0.25584 0.27979 0.29320 Eigenvalues --- 0.32091 0.32684 0.32997 0.33155 0.33919 Eigenvalues --- 0.34057 0.34287 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36518 Eigenvalues --- 0.36714 0.36788 0.37433 0.39418 0.40390 Eigenvalues --- 0.41130 0.41962 0.44201 0.44875 0.45257 Eigenvalues --- 0.45916 0.46421 0.49085 0.49880 0.50539 Eigenvalues --- 0.51794 0.52328 0.52351 0.52581 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 A30 1 0.82431 -0.52275 0.06054 -0.05737 0.05435 D32 D44 D38 R16 R17 1 -0.05254 0.05199 -0.05153 -0.04720 0.04655 RFO step: Lambda0=6.705589521D-10 Lambda=-2.24815211D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14534109 RMS(Int)= 0.01984069 Iteration 2 RMS(Cart)= 0.02114398 RMS(Int)= 0.00157269 Iteration 3 RMS(Cart)= 0.00160636 RMS(Int)= 0.00018851 Iteration 4 RMS(Cart)= 0.00000675 RMS(Int)= 0.00018847 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018847 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00000 0.00000 0.00004 0.00004 2.70248 R2 2.06698 -0.00000 0.00000 -0.00003 -0.00003 2.06695 R3 2.07819 0.00000 0.00000 0.00007 0.00007 2.07826 R4 2.07809 0.00000 0.00000 -0.00004 -0.00004 2.07805 R5 2.58770 0.00000 0.00000 0.00031 0.00031 2.58801 R6 2.65198 -0.00000 0.00000 -0.00037 -0.00037 2.65162 R7 2.65230 0.00000 0.00000 0.00032 0.00032 2.65262 R8 2.64572 -0.00000 0.00000 -0.00010 -0.00010 2.64562 R9 2.05461 -0.00000 0.00000 0.00002 0.00002 2.05463 R10 2.64703 0.00000 0.00000 -0.00026 -0.00026 2.64677 R11 2.05993 0.00000 0.00000 -0.00015 -0.00015 2.05979 R12 2.87224 -0.00000 0.00000 0.00220 0.00220 2.87444 R13 2.65320 -0.00000 0.00000 -0.00046 -0.00046 2.65274 R14 2.86836 -0.00000 0.00000 0.00380 0.00380 2.87216 R15 2.08131 0.00001 0.00000 0.00160 0.00161 2.08292 R16 2.75576 -0.00001 0.00000 -0.00649 -0.00649 2.74928 R17 2.75865 0.00000 0.00000 -0.00174 -0.00174 2.75690 R18 2.07629 0.00000 0.00000 -0.00089 -0.00089 2.07540 R19 2.45525 -0.00001 0.00000 0.00127 0.00127 2.45652 R20 2.69072 -0.00000 0.00000 0.00084 0.00085 2.69156 R21 2.69211 -0.00000 0.00000 -0.00086 -0.00086 2.69125 R22 2.61614 0.00000 0.00000 -0.00073 -0.00073 2.61541 R23 2.05655 0.00000 0.00000 0.00056 0.00056 2.05711 R24 2.66041 -0.00000 0.00000 0.00077 0.00077 2.66117 R25 2.05433 0.00000 0.00000 0.00001 0.00001 2.05434 R26 2.66216 -0.00000 0.00000 -0.00016 -0.00016 2.66200 R27 2.70333 0.00000 0.00000 -0.00048 -0.00048 2.70286 R28 2.61350 0.00000 0.00000 0.00037 0.00037 2.61387 R29 2.05442 0.00000 0.00000 0.00006 0.00006 2.05448 R30 2.06089 0.00000 0.00000 -0.00006 -0.00006 2.06083 R31 2.35424 -0.00000 0.00000 0.00012 0.00012 2.35436 R32 2.35427 -0.00000 0.00000 0.00024 0.00024 2.35450 R33 3.93217 -0.00001 0.00000 -0.00414 -0.00415 3.92803 R34 2.63546 0.00000 0.00000 0.00033 0.00033 2.63579 R35 2.06188 0.00000 0.00000 -0.00008 -0.00008 2.06180 R36 2.05958 0.00000 0.00000 0.00006 0.00006 2.05964 R37 1.82779 0.00000 0.00000 -0.00008 -0.00008 1.82771 R38 2.57136 -0.00000 0.00000 -0.01693 -0.01692 2.55443 R39 1.82661 0.00000 0.00000 0.00014 0.00014 1.82675 A1 1.84564 -0.00000 0.00000 0.00019 0.00019 1.84584 A2 1.93927 -0.00000 0.00000 -0.00053 -0.00053 1.93874 A3 1.93960 0.00000 0.00000 0.00050 0.00050 1.94009 A4 1.91203 -0.00000 0.00000 0.00006 0.00006 1.91209 A5 1.91195 -0.00000 0.00000 -0.00011 -0.00011 1.91184 A6 1.91411 -0.00000 0.00000 -0.00010 -0.00010 1.91401 A7 2.06139 0.00000 0.00000 -0.00036 -0.00036 2.06103 A8 2.17218 -0.00000 0.00000 -0.00018 -0.00018 2.17201 A9 2.02524 -0.00000 0.00000 0.00009 0.00009 2.02534 A10 2.08574 0.00000 0.00000 0.00009 0.00009 2.08583 A11 2.08656 -0.00000 0.00000 -0.00049 -0.00049 2.08606 A12 2.11519 0.00000 0.00000 0.00038 0.00038 2.11557 A13 2.08144 0.00000 0.00000 0.00011 0.00011 2.08155 A14 2.12431 0.00000 0.00000 0.00029 0.00029 2.12459 A15 2.06994 -0.00000 0.00000 0.00128 0.00128 2.07122 A16 2.08891 0.00000 0.00000 -0.00159 -0.00159 2.08732 A17 2.11868 -0.00001 0.00000 -0.00600 -0.00599 2.11269 A18 2.05590 0.00000 0.00000 0.00063 0.00063 2.05653 A19 2.10860 0.00001 0.00000 0.00536 0.00536 2.11396 A20 1.96405 -0.00001 0.00000 -0.01132 -0.01131 1.95274 A21 1.87436 0.00001 0.00000 0.00741 0.00741 1.88177 A22 1.93033 -0.00001 0.00000 -0.00294 -0.00294 1.92739 A23 1.91295 -0.00000 0.00000 0.00141 0.00143 1.91438 A24 1.89637 0.00001 0.00000 0.00563 0.00560 1.90196 A25 2.06732 0.00001 0.00000 0.00416 0.00319 2.07051 A26 1.93664 0.00000 0.00000 0.00432 0.00508 1.94172 A27 1.85265 -0.00003 0.00000 -0.03724 -0.03718 1.81547 A28 1.94280 -0.00001 0.00000 0.00390 0.00379 1.94659 A29 1.83930 0.00001 0.00000 -0.01025 -0.01053 1.82877 A30 1.79969 0.00001 0.00000 0.03647 0.03656 1.83626 A31 2.15334 0.00001 0.00000 -0.00521 -0.00521 2.14813 A32 2.09179 -0.00001 0.00000 0.00449 0.00449 2.09628 A33 2.03530 -0.00000 0.00000 0.00054 0.00054 2.03584 A34 2.12735 0.00000 0.00000 0.00001 0.00000 2.12736 A35 2.08986 -0.00000 0.00000 -0.00175 -0.00176 2.08811 A36 2.06596 0.00000 0.00000 0.00176 0.00176 2.06772 A37 2.08866 0.00000 0.00000 -0.00044 -0.00044 2.08822 A38 2.10809 0.00000 0.00000 0.00042 0.00042 2.10851 A39 2.08642 -0.00000 0.00000 0.00003 0.00003 2.08645 A40 2.09854 0.00000 0.00000 0.00021 0.00021 2.09876 A41 2.09202 -0.00000 0.00000 0.00040 0.00040 2.09242 A42 2.09261 0.00000 0.00000 -0.00061 -0.00061 2.09200 A43 2.08265 -0.00000 0.00000 0.00020 0.00020 2.08284 A44 2.08957 0.00000 0.00000 -0.00026 -0.00025 2.08932 A45 2.11095 0.00000 0.00000 0.00005 0.00005 2.11100 A46 2.13386 0.00000 0.00000 -0.00052 -0.00052 2.13334 A47 2.07240 -0.00000 0.00000 0.00014 0.00014 2.07255 A48 2.07692 -0.00000 0.00000 0.00037 0.00037 2.07728 A49 2.07787 0.00000 0.00000 -0.00043 -0.00043 2.07744 A50 2.07842 -0.00000 0.00000 0.00056 0.00056 2.07898 A51 2.12690 0.00000 0.00000 -0.00013 -0.00013 2.12676 A52 2.11955 -0.00000 0.00000 -0.00098 -0.00098 2.11856 A53 2.08671 0.00000 0.00000 0.00053 0.00052 2.08723 A54 2.07693 0.00000 0.00000 0.00045 0.00045 2.07739 A55 2.09428 0.00000 0.00000 0.00047 0.00047 2.09475 A56 2.07846 -0.00000 0.00000 -0.00031 -0.00031 2.07814 A57 2.11043 -0.00000 0.00000 -0.00017 -0.00017 2.11026 A58 1.88338 0.00000 0.00000 0.00131 0.00128 1.88465 A59 1.62427 0.00000 0.00000 -0.01143 -0.01139 1.61287 A60 1.81643 0.00000 0.00000 0.01011 0.01011 1.82654 A61 3.14649 -0.00000 0.00000 0.01743 0.01774 3.16423 A62 3.13083 0.00003 0.00000 0.06910 0.06923 3.20005 D1 -3.14020 0.00000 0.00000 -0.00082 -0.00082 -3.14102 D2 -1.06693 -0.00000 0.00000 -0.00092 -0.00092 -1.06784 D3 1.06964 0.00000 0.00000 -0.00107 -0.00107 1.06857 D4 0.00008 -0.00000 0.00000 -0.00643 -0.00644 -0.00636 D5 3.13591 -0.00000 0.00000 -0.00673 -0.00674 3.12918 D6 3.14119 -0.00000 0.00000 -0.00103 -0.00103 3.14015 D7 -0.00008 -0.00000 0.00000 -0.00058 -0.00058 -0.00066 D8 0.00554 -0.00000 0.00000 -0.00072 -0.00072 0.00481 D9 -3.13573 -0.00000 0.00000 -0.00027 -0.00027 -3.13600 D10 -3.13775 0.00000 0.00000 0.00394 0.00394 -3.13381 D11 -0.00287 0.00000 0.00000 0.00188 0.00189 -0.00098 D12 -0.00161 0.00000 0.00000 0.00366 0.00366 0.00204 D13 3.13327 0.00000 0.00000 0.00160 0.00160 3.13487 D14 -0.00222 -0.00000 0.00000 -0.00383 -0.00383 -0.00605 D15 -3.13508 -0.00000 0.00000 -0.00132 -0.00131 -3.13639 D16 3.13906 -0.00000 0.00000 -0.00428 -0.00428 3.13478 D17 0.00620 -0.00000 0.00000 -0.00176 -0.00176 0.00444 D18 3.13670 0.00000 0.00000 0.00219 0.00220 3.13889 D19 -0.00495 0.00000 0.00000 0.00526 0.00526 0.00031 D20 -0.01373 0.00000 0.00000 -0.00034 -0.00033 -0.01406 D21 3.12782 0.00000 0.00000 0.00273 0.00273 3.13055 D22 -1.17631 -0.00001 0.00000 -0.05364 -0.05367 -1.22997 D23 3.00020 -0.00001 0.00000 -0.05344 -0.05344 2.94676 D24 0.94823 -0.00000 0.00000 -0.05641 -0.05639 0.89184 D25 1.96534 -0.00000 0.00000 -0.05681 -0.05683 1.90851 D26 -0.14135 -0.00001 0.00000 -0.05661 -0.05660 -0.19795 D27 -2.19331 -0.00000 0.00000 -0.05958 -0.05956 -2.25287 D28 0.00898 -0.00000 0.00000 -0.00224 -0.00224 0.00674 D29 -3.13170 0.00000 0.00000 -0.00027 -0.00027 -3.13197 D30 -3.13266 -0.00000 0.00000 0.00081 0.00082 -3.13184 D31 0.00984 -0.00000 0.00000 0.00278 0.00279 0.01264 D32 -3.08120 -0.00002 0.00000 -0.10417 -0.10419 3.09779 D33 0.92327 -0.00002 0.00000 -0.11851 -0.11840 0.80487 D34 -1.01997 -0.00002 0.00000 -0.14349 -0.14359 -1.16357 D35 -0.99682 -0.00001 0.00000 -0.10115 -0.10118 -1.09800 D36 3.00764 -0.00001 0.00000 -0.11550 -0.11538 2.89226 D37 1.06441 -0.00001 0.00000 -0.14048 -0.14058 0.92383 D38 1.05827 -0.00001 0.00000 -0.09685 -0.09687 0.96140 D39 -1.22045 -0.00001 0.00000 -0.11120 -0.11107 -1.33152 D40 3.11950 -0.00001 0.00000 -0.13618 -0.13627 2.98323 D41 0.93407 0.00001 0.00000 0.03545 0.03546 0.96952 D42 3.09799 -0.00000 0.00000 0.02313 0.02313 3.12112 D43 0.51218 -0.00000 0.00000 0.05948 0.05934 0.57152 D44 -2.71175 -0.00000 0.00000 0.05670 0.05656 -2.65519 D45 2.78811 0.00000 0.00000 0.07406 0.07416 2.86227 D46 -0.43582 0.00000 0.00000 0.07129 0.07139 -0.36443 D47 -1.55605 0.00001 0.00000 0.11281 0.11285 -1.44319 D48 1.50321 0.00001 0.00000 0.11004 0.11008 1.61329 D49 0.60817 -0.00000 0.00000 0.36367 0.36191 0.97007 D50 2.81688 -0.00000 0.00000 0.32394 0.32472 -3.14158 D51 -1.43001 -0.00000 0.00000 0.35119 0.35218 -1.07783 D52 3.05703 0.00000 0.00000 -0.00268 -0.00267 3.05436 D53 -0.08900 0.00000 0.00000 0.00414 0.00414 -0.08486 D54 -0.00469 -0.00000 0.00000 -0.00018 -0.00018 -0.00487 D55 3.13247 0.00000 0.00000 0.00664 0.00664 3.13910 D56 -3.06088 -0.00000 0.00000 -0.00047 -0.00046 -3.06134 D57 0.08383 -0.00000 0.00000 0.00233 0.00233 0.08617 D58 0.00382 -0.00000 0.00000 -0.00335 -0.00335 0.00047 D59 -3.13465 0.00000 0.00000 -0.00055 -0.00055 -3.13520 D60 0.00259 0.00000 0.00000 0.00283 0.00283 0.00542 D61 3.13831 0.00000 0.00000 0.00617 0.00617 -3.13870 D62 -3.13462 0.00000 0.00000 -0.00390 -0.00390 -3.13852 D63 0.00109 0.00000 0.00000 -0.00055 -0.00056 0.00054 D64 0.00060 -0.00000 0.00000 -0.00211 -0.00211 -0.00151 D65 3.13587 -0.00000 0.00000 -0.00039 -0.00040 3.13548 D66 -3.13519 -0.00000 0.00000 -0.00541 -0.00541 -3.14060 D67 0.00008 -0.00000 0.00000 -0.00370 -0.00370 -0.00361 D68 -0.00146 -0.00000 0.00000 -0.00129 -0.00129 -0.00275 D69 3.13414 -0.00000 0.00000 -0.00228 -0.00228 3.13186 D70 -3.13673 -0.00000 0.00000 -0.00301 -0.00301 -3.13974 D71 -0.00113 -0.00000 0.00000 -0.00399 -0.00399 -0.00512 D72 -3.13945 -0.00000 0.00000 0.00298 0.00298 -3.13647 D73 0.00324 -0.00000 0.00000 0.00390 0.00390 0.00714 D74 -0.00416 -0.00000 0.00000 0.00469 0.00469 0.00053 D75 3.13854 -0.00000 0.00000 0.00561 0.00561 -3.13904 D76 -0.00085 0.00000 0.00000 0.00409 0.00409 0.00324 D77 3.13761 -0.00000 0.00000 0.00128 0.00128 3.13890 D78 -3.13637 0.00000 0.00000 0.00509 0.00509 -3.13128 D79 0.00209 -0.00000 0.00000 0.00228 0.00228 0.00438 D80 -2.11736 -0.00000 0.00000 -0.02448 -0.02450 -2.14186 D81 -0.00581 -0.00000 0.00000 -0.00216 -0.00216 -0.00798 D82 -3.14058 0.00000 0.00000 -0.00007 -0.00006 -3.14064 D83 3.13487 -0.00000 0.00000 -0.00413 -0.00412 3.13075 D84 0.00011 -0.00000 0.00000 -0.00203 -0.00203 -0.00192 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.699889 0.001800 NO RMS Displacement 0.138158 0.001200 NO Predicted change in Energy=-8.136022D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.958831 -0.999097 -0.842880 2 8 0 -6.269588 -0.419720 0.268166 3 6 0 -4.936722 -0.139404 0.125114 4 6 0 -4.193706 -0.388643 -1.038806 5 6 0 -2.833544 -0.058792 -1.072834 6 6 0 -2.189064 0.523433 0.025971 7 6 0 -0.709480 0.872376 -0.026746 8 6 0 0.166005 -0.370023 -0.024329 9 6 0 1.611999 -0.206467 -0.127839 10 6 0 2.309424 0.908194 0.419698 11 6 0 3.690857 0.989451 0.396574 12 6 0 4.440085 -0.049930 -0.187778 13 6 0 3.788658 -1.167927 -0.744620 14 6 0 2.407571 -1.235193 -0.708343 15 1 0 1.908516 -2.101861 -1.143222 16 1 0 4.375288 -1.961010 -1.201631 17 7 0 5.867620 0.032261 -0.221192 18 8 0 6.514347 -0.893737 -0.746991 19 8 0 6.429519 1.026044 0.277859 20 1 0 4.205348 1.847377 0.822100 21 1 0 1.749134 1.723722 0.873555 22 1 0 -0.206525 -1.120920 -0.733933 23 1 0 -0.477429 1.491837 0.854923 24 6 0 -2.952227 0.770717 1.177928 25 6 0 -4.306580 0.442410 1.236331 26 1 0 -4.892007 0.638677 2.134479 27 1 0 -2.481275 1.231654 2.047495 28 1 0 -2.270786 -0.253845 -1.985709 29 1 0 -4.654889 -0.833375 -1.917251 30 1 0 -7.992648 -1.135517 -0.512766 31 1 0 -6.936244 -0.329677 -1.715155 32 1 0 -6.527381 -1.973795 -1.113169 33 8 0 -0.414669 1.656497 -1.216216 34 1 0 -0.991771 2.432632 -1.212829 35 1 0 -0.025764 -0.888086 1.152386 36 8 0 -0.204310 -1.352278 2.409315 37 1 0 -1.160413 -1.466845 2.494176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430090 0.000000 3 C 2.401043 1.369516 0.000000 4 C 2.838478 2.453248 1.403176 0.000000 5 C 4.237339 3.706069 2.421762 1.400000 0.000000 6 C 5.081700 4.195101 2.828216 2.446267 1.400611 7 C 6.574410 5.715880 4.349291 3.841128 2.544213 8 C 7.199239 6.442428 5.110121 4.476225 3.192729 9 C 8.637052 7.894409 6.553947 5.879562 4.547271 10 C 9.546330 8.682498 7.327405 6.789677 5.441768 11 C 10.904422 10.060453 8.705350 8.131777 6.769475 12 C 11.457109 10.725750 9.382452 8.682241 7.327283 13 C 10.749264 10.136758 8.828734 8.025706 6.722460 14 C 9.370343 8.769928 7.472217 6.663535 5.383870 15 H 8.940701 8.467762 7.233063 6.339017 5.163935 16 H 11.380520 10.855840 9.580816 8.713582 7.456694 17 N 12.882858 12.155475 10.811253 10.103263 8.743216 18 O 13.473931 12.832936 11.508978 10.723930 9.390760 19 O 13.586948 12.781144 11.426856 10.797585 9.423671 20 H 11.641025 10.731768 9.381393 8.888580 7.534604 21 H 9.283779 8.322304 6.980836 6.590642 5.288358 22 H 6.754283 6.185193 4.906740 4.065315 2.853804 23 H 7.148137 6.127597 4.804046 4.575274 3.416427 24 C 4.823773 3.640013 2.423831 2.792722 2.401687 25 C 3.665446 2.352448 1.403706 2.424797 2.784471 26 H 3.977276 2.549717 2.155216 3.407748 3.874350 27 H 5.777458 4.499374 3.406548 3.883689 3.394966 28 H 4.882543 4.593243 3.402335 2.147654 1.089992 29 H 2.547525 2.748528 2.175380 1.087264 2.151817 30 H 1.093785 2.022660 3.276861 3.907237 5.299940 31 H 1.099770 2.094301 2.724130 2.825321 4.161502 32 H 1.099655 2.095159 2.725533 2.822105 4.160925 33 O 7.072313 6.387029 5.047117 4.300604 2.968793 34 H 6.893433 6.179369 4.895722 4.271096 3.101438 35 H 7.215319 6.323492 5.072802 4.735241 3.677358 36 O 7.505002 6.499367 5.392991 5.360355 4.550971 37 H 6.706443 5.670561 4.651350 4.779681 4.183962 6 7 8 9 10 6 C 0.000000 7 C 1.521088 0.000000 8 C 2.519353 1.519880 0.000000 9 C 3.873563 2.561911 1.458891 0.000000 10 C 4.532048 3.051947 2.534807 1.424314 0.000000 11 C 5.909991 4.422203 3.801304 2.454971 1.384014 12 C 6.657330 5.233985 4.289165 2.833049 2.413865 13 C 6.260006 4.991135 3.778768 2.458185 2.802508 14 C 4.976046 3.823929 2.498202 1.424148 2.424091 15 H 5.004932 4.116614 2.699543 2.170586 3.415242 16 H 7.125320 5.938291 4.651381 3.444883 3.889581 17 N 8.075425 6.633389 5.719178 4.263334 3.720048 18 O 8.851848 7.471385 6.410770 4.988859 4.721176 19 O 8.636900 7.147147 6.424323 4.989206 4.124220 20 H 6.578386 5.081998 4.685040 3.441819 2.153722 21 H 4.203392 2.753202 2.774214 2.178813 1.088575 22 H 2.685481 2.174007 1.098254 2.123818 3.431934 23 H 2.134166 1.102234 2.157223 2.866315 2.880383 24 C 1.403771 2.547839 3.531299 4.846862 5.317780 25 C 2.440371 3.836582 4.717343 6.108320 6.682466 26 H 3.430013 4.713707 5.591191 6.937899 7.407680 27 H 2.161834 2.751511 3.723696 4.853365 5.070024 28 H 2.158169 2.746559 3.130249 4.304641 5.302324 29 H 3.420136 4.695727 5.199891 6.547434 7.549573 30 H 6.060028 7.570494 8.209030 9.657150 10.544142 31 H 5.127868 6.562640 7.300853 8.695240 9.569342 32 H 5.133691 6.567265 6.968434 8.387122 9.420439 33 O 2.444451 1.454854 2.421685 2.960165 3.264484 34 H 2.571610 1.980121 3.256969 3.862856 3.985843 35 H 2.817990 2.226443 1.299932 2.187658 3.035878 36 O 3.624619 3.337465 2.650392 3.324005 3.922648 37 H 3.333372 3.468479 3.050454 4.018679 4.688714 11 12 13 14 15 11 C 0.000000 12 C 1.408233 0.000000 13 C 2.442574 1.408669 0.000000 14 C 2.795837 2.409761 1.383200 0.000000 15 H 3.886376 3.395900 2.136832 1.090545 0.000000 16 H 3.424606 2.164330 1.087187 2.154543 2.471480 17 N 2.456856 1.430289 2.456931 3.716947 4.591200 18 O 3.581373 2.308094 2.739446 4.121128 4.778100 19 O 2.741478 2.309196 3.582334 4.718247 5.678268 20 H 1.087111 2.162111 3.423492 3.882846 4.973370 21 H 2.130013 3.393152 3.890987 3.419227 4.327572 22 H 4.573981 4.799613 3.995474 2.616717 2.367100 23 H 4.223397 5.257966 5.275640 4.266581 4.753944 24 C 6.692453 7.562068 7.272830 6.025705 6.104610 25 C 8.059991 8.875507 8.488241 7.188597 7.124816 26 H 8.764070 9.641317 9.322392 8.054618 8.031251 27 H 6.393702 7.385399 7.270898 6.130317 6.368930 28 H 6.539285 6.950534 6.252416 4.947901 4.646667 29 H 8.850309 9.291040 8.531148 7.176438 6.729522 30 H 11.909941 12.484269 11.783632 10.402535 9.968167 31 H 10.914888 11.481811 10.801302 9.441425 9.038669 32 H 10.745815 11.173312 10.354029 8.974563 8.436923 33 O 4.461097 5.247686 5.086033 4.072449 4.419024 34 H 5.157515 6.059612 6.002978 5.026228 5.383134 35 H 4.231982 4.737336 4.269281 3.082841 3.237979 36 O 4.970629 5.478267 5.091669 4.068835 4.200766 37 H 5.828220 6.369153 5.922201 4.800031 4.801275 16 17 18 19 20 16 H 0.000000 17 N 2.676087 0.000000 18 O 2.433381 1.245871 0.000000 19 O 3.915513 1.245948 2.177860 0.000000 20 H 4.316037 2.673247 3.912446 2.432637 0.000000 21 H 4.977985 4.584914 5.673140 4.769446 2.459863 22 H 4.681614 6.203867 6.724724 7.047713 5.540455 23 H 6.300827 6.599092 7.559234 6.946646 4.696369 24 C 8.174173 8.960611 9.802640 9.428280 7.246840 25 C 9.332466 10.286250 11.082027 10.794588 8.637039 26 H 10.186794 11.031160 11.864067 11.479288 9.270662 27 H 8.231791 8.734387 9.656483 9.087141 6.825807 28 H 6.906482 8.332408 8.895080 9.080592 7.364729 29 H 9.128405 10.693416 11.230539 11.451640 9.653719 30 H 12.414581 13.912431 14.510901 14.604668 12.628168 31 H 11.440093 12.895807 13.497182 13.581373 11.632381 32 H 10.903036 12.587928 13.091497 13.372182 11.555868 33 O 6.002521 6.564706 7.398319 7.033679 5.053288 34 H 6.936104 7.334601 8.223354 7.699103 5.611908 35 H 5.105078 6.120925 6.810339 6.789652 5.049174 36 O 5.863635 6.760536 7.437264 7.362555 5.674692 37 H 6.674368 7.682043 8.350783 8.290575 6.524669 21 22 23 24 25 21 H 0.000000 22 H 3.807967 0.000000 23 H 2.238683 3.069910 0.000000 24 C 4.806626 3.843485 2.597878 0.000000 25 C 6.200407 4.810030 3.988630 1.394801 0.000000 26 H 6.846314 5.768684 4.674789 2.166835 1.089915 27 H 4.417763 4.294814 2.346343 1.091057 2.147704 28 H 5.314689 2.565138 3.785858 3.394508 3.874373 29 H 7.439010 4.612035 5.526548 3.879730 3.419653 30 H 10.246924 7.789277 8.077876 5.647833 4.374504 31 H 9.292667 6.846750 7.186063 5.045115 4.027719 32 H 9.280054 6.389400 7.244716 5.056006 4.036106 33 O 3.008938 2.826653 2.078622 3.599407 4.757727 34 H 3.516833 3.670652 2.329215 3.510137 4.576825 35 H 3.170103 1.909210 2.440598 3.363996 4.483598 36 O 3.954273 3.151751 3.252647 3.684354 4.628759 37 H 4.612114 3.383822 3.450713 3.154329 3.889189 26 27 28 29 30 26 H 0.000000 27 H 2.484113 0.000000 28 H 4.964206 4.303225 0.000000 29 H 4.317369 4.970730 2.454484 0.000000 30 H 4.446306 6.521784 5.973828 3.633800 0.000000 31 H 4.465007 6.036724 4.673912 2.345023 1.791956 32 H 4.477351 6.052741 4.673132 2.335237 1.791704 33 O 5.684160 3.886279 2.772489 4.966929 8.106538 34 H 5.443766 3.780302 3.074147 4.957968 7.888856 35 H 5.193827 3.365123 3.910246 5.554680 8.142800 36 O 5.100386 3.462973 4.979268 6.228650 8.321282 37 H 4.299698 3.037449 4.772176 5.663333 7.472008 31 32 33 34 35 31 H 0.000000 32 H 1.797966 0.000000 33 O 6.835552 7.110196 0.000000 34 H 6.574149 7.075981 0.967184 0.000000 35 H 7.502623 6.970117 3.498061 4.189819 0.000000 36 O 7.960897 7.264667 4.716084 5.297694 1.351748 37 H 7.236839 6.486469 4.906976 5.382959 1.850079 36 37 36 O 0.000000 37 H 0.966675 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.963086 -1.195353 0.264520 2 8 0 -6.273635 0.054940 0.345641 3 6 0 -4.933804 0.072021 0.062560 4 6 0 -4.183968 -1.058357 -0.296458 5 6 0 -2.816963 -0.922242 -0.566214 6 6 0 -2.172076 0.319020 -0.494801 7 6 0 -0.685088 0.448548 -0.787714 8 6 0 0.164313 -0.181605 0.303826 9 6 0 1.614399 -0.189924 0.144004 10 6 0 2.329063 0.846734 -0.521778 11 6 0 3.712053 0.865971 -0.571409 12 6 0 4.445601 -0.166378 0.044450 13 6 0 3.776952 -1.212816 0.709449 14 6 0 2.394461 -1.213618 0.753718 15 1 0 1.882088 -2.027594 1.267728 16 1 0 4.351731 -2.010145 1.174068 17 7 0 5.874808 -0.155601 -0.010139 18 8 0 6.507626 -1.079776 0.535420 19 8 0 6.451978 0.778111 -0.599583 20 1 0 4.239775 1.667427 -1.082280 21 1 0 1.781117 1.652704 -1.006715 22 1 0 -0.216284 -1.173651 0.581592 23 1 0 -0.449467 1.522292 -0.868190 24 6 0 -2.941968 1.438131 -0.140642 25 6 0 -4.303390 1.323790 0.140295 26 1 0 -4.893995 2.198074 0.413660 27 1 0 -2.470679 2.420586 -0.085188 28 1 0 -2.248841 -1.808563 -0.848628 29 1 0 -4.645062 -2.040246 -0.370147 30 1 0 -8.002919 -0.978670 0.525595 31 1 0 -6.917448 -1.606887 -0.754328 32 1 0 -6.549177 -1.923816 0.976745 33 8 0 -0.361590 -0.178409 -2.060064 34 1 0 -0.922440 0.219516 -2.740171 35 1 0 -0.050507 0.569313 1.342960 36 8 0 -0.251829 1.416669 2.376729 37 1 0 -1.210943 1.433053 2.496273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0430673 0.0961619 0.0957936 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.0861578930 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.31D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.46D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.914954 0.403558 -0.000421 0.000057 Ang= 47.60 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25177827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1860 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1998. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1823 1061. Error on total polarization charges = 0.02712 SCF Done: E(RB3LYP) = -1012.24810773 A.U. after 17 cycles NFock= 17 Conv=0.47D-08 -V/T= 2.0062 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 0.000046241 0.000073598 0.000047562 2 8 -0.000119953 -0.000111010 0.000012291 3 6 0.000051260 0.000053136 0.000071536 4 6 -0.000085062 -0.000084699 0.000030902 5 6 -0.000027173 0.000108722 0.000067932 6 6 0.000284605 0.000041084 0.000436499 7 6 -0.000512624 -0.000285613 0.000158846 8 6 0.000773651 0.000567394 -0.000440646 9 6 -0.000561354 0.000083006 0.000415948 10 6 -0.000086865 0.000219150 0.000043155 11 6 -0.000160345 0.000030633 0.000117988 12 6 0.000298494 0.000005632 -0.000091220 13 6 -0.000089916 -0.000057953 0.000006863 14 6 0.000145154 -0.000137667 -0.000005944 15 1 0.000005049 -0.000015133 -0.000042610 16 1 -0.000023900 -0.000013565 0.000097439 17 7 -0.000465189 -0.000080004 0.000057528 18 8 0.000284994 -0.000133808 -0.000075607 19 8 0.000073380 0.000156290 -0.000000468 20 1 -0.000008910 0.000056204 -0.000048064 21 1 -0.000020590 0.000000864 -0.000167299 22 1 0.000138516 0.000177425 -0.000080824 23 1 -0.000149649 -0.000213967 -0.000263634 24 6 -0.000116143 0.000259824 0.000048487 25 6 0.000036767 0.000107084 -0.000067488 26 1 -0.000002895 0.000042475 -0.000016347 27 1 0.000008378 -0.000173547 -0.000060343 28 1 -0.000061053 0.000056517 0.000003257 29 1 0.000000302 -0.000039506 0.000000010 30 1 -0.000015204 0.000003781 0.000015530 31 1 0.000008752 -0.000026738 -0.000007860 32 1 0.000000984 -0.000032840 0.000030634 33 8 0.000603389 0.000792746 -0.001263484 34 1 -0.000108877 -0.000119514 0.000000199 35 1 -0.000296960 -0.000137478 0.000925555 36 8 0.000058545 -0.001503995 0.000040550 37 1 0.000094197 0.000331470 0.000003126 ------------------------------------------------------------------- Cartesian Forces: Max 0.001503995 RMS 0.000289365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002659696 RMS 0.000360977 Search for a saddle point. Step number 69 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 46 56 61 68 69 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06059 0.00020 0.00112 0.00354 0.00370 Eigenvalues --- 0.00433 0.00498 0.00626 0.01363 0.01470 Eigenvalues --- 0.01654 0.01704 0.01749 0.01800 0.01830 Eigenvalues --- 0.01995 0.02016 0.02077 0.02151 0.02288 Eigenvalues --- 0.02296 0.02396 0.02448 0.02558 0.02726 Eigenvalues --- 0.02792 0.02810 0.02862 0.03222 0.04252 Eigenvalues --- 0.04383 0.04937 0.05365 0.06426 0.06714 Eigenvalues --- 0.07604 0.07872 0.08309 0.08406 0.09698 Eigenvalues --- 0.10786 0.10796 0.11081 0.11346 0.11408 Eigenvalues --- 0.11736 0.11759 0.12358 0.12456 0.12556 Eigenvalues --- 0.12894 0.15139 0.16053 0.16892 0.17319 Eigenvalues --- 0.17827 0.18080 0.18123 0.18416 0.18845 Eigenvalues --- 0.19424 0.19796 0.21047 0.21759 0.21892 Eigenvalues --- 0.22146 0.24127 0.25580 0.27980 0.29321 Eigenvalues --- 0.32087 0.32681 0.32998 0.33155 0.33886 Eigenvalues --- 0.34049 0.34286 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36516 Eigenvalues --- 0.36714 0.36788 0.37431 0.39416 0.40393 Eigenvalues --- 0.41131 0.41962 0.44201 0.44873 0.45266 Eigenvalues --- 0.45916 0.46421 0.49085 0.49878 0.50524 Eigenvalues --- 0.51794 0.52328 0.52351 0.52581 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 A30 1 0.82481 -0.52299 0.05797 -0.05334 0.05254 D39 D33 D44 D32 D38 1 0.05005 0.04946 0.04929 -0.04849 -0.04790 RFO step: Lambda0=3.746998412D-06 Lambda=-8.56666772D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11852874 RMS(Int)= 0.00323528 Iteration 2 RMS(Cart)= 0.00520055 RMS(Int)= 0.00014230 Iteration 3 RMS(Cart)= 0.00001975 RMS(Int)= 0.00014105 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70248 -0.00010 0.00000 -0.00008 -0.00008 2.70239 R2 2.06695 0.00002 0.00000 0.00003 0.00003 2.06698 R3 2.07826 -0.00001 0.00000 -0.00008 -0.00008 2.07819 R4 2.07805 0.00002 0.00000 0.00006 0.00006 2.07810 R5 2.58801 0.00011 0.00000 -0.00023 -0.00023 2.58778 R6 2.65162 0.00010 0.00000 0.00033 0.00033 2.65194 R7 2.65262 -0.00013 0.00000 -0.00028 -0.00028 2.65234 R8 2.64562 0.00023 0.00000 0.00016 0.00016 2.64577 R9 2.05463 0.00002 0.00000 0.00000 0.00000 2.05463 R10 2.64677 0.00001 0.00000 0.00030 0.00030 2.64707 R11 2.05979 -0.00004 0.00000 0.00014 0.00014 2.05992 R12 2.87444 -0.00005 0.00000 -0.00190 -0.00190 2.87254 R13 2.65274 0.00005 0.00000 0.00050 0.00050 2.65324 R14 2.87216 0.00046 0.00000 -0.00316 -0.00316 2.86900 R15 2.08292 -0.00069 0.00000 -0.00157 -0.00156 2.08136 R16 2.74928 0.00113 0.00000 0.00691 0.00692 2.75619 R17 2.75690 -0.00062 0.00000 0.00151 0.00151 2.75841 R18 2.07540 -0.00012 0.00000 0.00067 0.00067 2.07607 R19 2.45652 0.00142 0.00000 0.00032 0.00032 2.45684 R20 2.69156 -0.00002 0.00000 -0.00070 -0.00070 2.69087 R21 2.69125 0.00017 0.00000 0.00064 0.00064 2.69189 R22 2.61541 -0.00009 0.00000 0.00055 0.00055 2.61596 R23 2.05711 -0.00006 0.00000 -0.00051 -0.00051 2.05660 R24 2.66117 0.00018 0.00000 -0.00055 -0.00055 2.66063 R25 2.05434 0.00002 0.00000 -0.00000 -0.00000 2.05434 R26 2.66200 0.00011 0.00000 0.00010 0.00009 2.66209 R27 2.70286 -0.00011 0.00000 0.00039 0.00039 2.70325 R28 2.61387 -0.00001 0.00000 -0.00025 -0.00026 2.61361 R29 2.05448 -0.00004 0.00000 -0.00006 -0.00006 2.05442 R30 2.06083 0.00003 0.00000 0.00005 0.00005 2.06088 R31 2.35436 0.00028 0.00000 -0.00007 -0.00007 2.35429 R32 2.35450 0.00016 0.00000 -0.00019 -0.00019 2.35431 R33 3.92803 0.00043 0.00000 0.00409 0.00408 3.93211 R34 2.63579 -0.00015 0.00000 -0.00041 -0.00041 2.63539 R35 2.06180 -0.00012 0.00000 -0.00000 -0.00000 2.06179 R36 2.05964 -0.00001 0.00000 -0.00004 -0.00004 2.05960 R37 1.82771 -0.00003 0.00000 0.00009 0.00009 1.82780 R38 2.55443 0.00043 0.00000 0.01569 0.01569 2.57013 R39 1.82675 -0.00013 0.00000 -0.00010 -0.00010 1.82665 A1 1.84584 -0.00002 0.00000 -0.00015 -0.00015 1.84569 A2 1.93874 0.00005 0.00000 0.00051 0.00051 1.93925 A3 1.94009 -0.00004 0.00000 -0.00048 -0.00048 1.93961 A4 1.91209 0.00001 0.00000 -0.00006 -0.00006 1.91204 A5 1.91184 -0.00001 0.00000 0.00009 0.00009 1.91193 A6 1.91401 0.00001 0.00000 0.00008 0.00008 1.91409 A7 2.06103 0.00007 0.00000 0.00030 0.00030 2.06133 A8 2.17201 0.00013 0.00000 0.00020 0.00020 2.17221 A9 2.02534 -0.00009 0.00000 -0.00010 -0.00010 2.02524 A10 2.08583 -0.00005 0.00000 -0.00010 -0.00010 2.08573 A11 2.08606 0.00003 0.00000 0.00041 0.00041 2.08647 A12 2.11557 -0.00002 0.00000 -0.00030 -0.00030 2.11527 A13 2.08155 -0.00001 0.00000 -0.00011 -0.00011 2.08144 A14 2.12459 -0.00005 0.00000 -0.00014 -0.00014 2.12445 A15 2.07122 -0.00000 0.00000 -0.00132 -0.00132 2.06990 A16 2.08732 0.00005 0.00000 0.00149 0.00149 2.08881 A17 2.11269 0.00084 0.00000 0.00572 0.00571 2.11840 A18 2.05653 -0.00012 0.00000 -0.00076 -0.00077 2.05577 A19 2.11396 -0.00072 0.00000 -0.00494 -0.00494 2.10902 A20 1.95274 0.00058 0.00000 0.01130 0.01131 1.96405 A21 1.88177 -0.00062 0.00000 -0.00697 -0.00697 1.87480 A22 1.92739 0.00042 0.00000 0.00188 0.00189 1.92928 A23 1.91438 0.00009 0.00000 -0.00079 -0.00078 1.91360 A24 1.90196 -0.00046 0.00000 -0.00527 -0.00529 1.89667 A25 2.07051 -0.00103 0.00000 -0.00297 -0.00362 2.06689 A26 1.94172 -0.00005 0.00000 -0.00493 -0.00433 1.93739 A27 1.81547 0.00162 0.00000 0.03679 0.03684 1.85230 A28 1.94659 0.00066 0.00000 -0.00280 -0.00297 1.94362 A29 1.82877 -0.00041 0.00000 0.00554 0.00528 1.83406 A30 1.83626 -0.00073 0.00000 -0.03188 -0.03181 1.80445 A31 2.14813 -0.00039 0.00000 0.00388 0.00387 2.15200 A32 2.09628 0.00030 0.00000 -0.00336 -0.00336 2.09291 A33 2.03584 0.00009 0.00000 -0.00038 -0.00038 2.03546 A34 2.12736 -0.00002 0.00000 -0.00001 -0.00001 2.12735 A35 2.08811 -0.00004 0.00000 0.00135 0.00134 2.08945 A36 2.06772 0.00006 0.00000 -0.00133 -0.00134 2.06638 A37 2.08822 0.00002 0.00000 0.00033 0.00033 2.08855 A38 2.10851 -0.00003 0.00000 -0.00034 -0.00034 2.10817 A39 2.08645 0.00001 0.00000 0.00000 -0.00000 2.08645 A40 2.09876 -0.00003 0.00000 -0.00017 -0.00017 2.09859 A41 2.09242 -0.00009 0.00000 -0.00038 -0.00038 2.09204 A42 2.09200 0.00012 0.00000 0.00055 0.00055 2.09254 A43 2.08284 0.00002 0.00000 -0.00014 -0.00015 2.08270 A44 2.08932 -0.00000 0.00000 0.00021 0.00021 2.08953 A45 2.11100 -0.00002 0.00000 -0.00006 -0.00006 2.11094 A46 2.13334 -0.00008 0.00000 0.00038 0.00038 2.13372 A47 2.07255 0.00006 0.00000 -0.00008 -0.00008 2.07247 A48 2.07728 0.00002 0.00000 -0.00029 -0.00029 2.07699 A49 2.07744 0.00025 0.00000 0.00047 0.00047 2.07791 A50 2.07898 -0.00012 0.00000 -0.00054 -0.00054 2.07844 A51 2.12676 -0.00013 0.00000 0.00006 0.00006 2.12683 A52 2.11856 0.00018 0.00000 0.00101 0.00101 2.11957 A53 2.08723 -0.00012 0.00000 -0.00061 -0.00061 2.08662 A54 2.07739 -0.00006 0.00000 -0.00040 -0.00040 2.07699 A55 2.09475 0.00001 0.00000 -0.00040 -0.00040 2.09435 A56 2.07814 0.00000 0.00000 0.00028 0.00028 2.07842 A57 2.11026 -0.00001 0.00000 0.00014 0.00014 2.11039 A58 1.88465 -0.00013 0.00000 -0.00158 -0.00160 1.88305 A59 1.61287 -0.00001 0.00000 0.00924 0.00927 1.62214 A60 1.82654 -0.00019 0.00000 -0.00193 -0.00193 1.82461 A61 3.16423 -0.00002 0.00000 -0.00700 -0.00674 3.15749 A62 3.20005 -0.00266 0.00000 -0.06244 -0.06232 3.13774 D1 -3.14102 0.00002 0.00000 0.00065 0.00065 -3.14037 D2 -1.06784 0.00004 0.00000 0.00077 0.00077 -1.06708 D3 1.06857 0.00006 0.00000 0.00089 0.00089 1.06946 D4 -0.00636 0.00009 0.00000 0.00587 0.00587 -0.00049 D5 3.12918 0.00011 0.00000 0.00639 0.00639 3.13556 D6 3.14015 0.00003 0.00000 0.00099 0.00099 3.14114 D7 -0.00066 0.00003 0.00000 0.00080 0.00080 0.00014 D8 0.00481 0.00000 0.00000 0.00046 0.00046 0.00527 D9 -3.13600 0.00001 0.00000 0.00027 0.00027 -3.13573 D10 -3.13381 -0.00012 0.00000 -0.00395 -0.00395 -3.13776 D11 -0.00098 -0.00004 0.00000 -0.00162 -0.00162 -0.00260 D12 0.00204 -0.00009 0.00000 -0.00346 -0.00346 -0.00142 D13 3.13487 -0.00001 0.00000 -0.00113 -0.00113 3.13374 D14 -0.00605 0.00010 0.00000 0.00393 0.00394 -0.00211 D15 -3.13639 0.00003 0.00000 0.00158 0.00159 -3.13479 D16 3.13478 0.00010 0.00000 0.00412 0.00412 3.13890 D17 0.00444 0.00002 0.00000 0.00177 0.00178 0.00622 D18 3.13889 -0.00010 0.00000 0.00002 0.00004 3.13893 D19 0.00031 -0.00012 0.00000 -0.00513 -0.00513 -0.00482 D20 -0.01406 -0.00002 0.00000 0.00237 0.00239 -0.01167 D21 3.13055 -0.00004 0.00000 -0.00278 -0.00278 3.12777 D22 -1.22997 0.00007 0.00000 0.05483 0.05481 -1.17517 D23 2.94676 0.00002 0.00000 0.05348 0.05348 3.00024 D24 0.89184 0.00017 0.00000 0.05715 0.05717 0.94900 D25 1.90851 0.00009 0.00000 0.06016 0.06014 1.96865 D26 -0.19795 0.00003 0.00000 0.05881 0.05882 -0.13913 D27 -2.25287 0.00019 0.00000 0.06249 0.06250 -2.19036 D28 0.00674 0.00003 0.00000 0.00204 0.00204 0.00878 D29 -3.13197 -0.00002 0.00000 -0.00038 -0.00039 -3.13236 D30 -3.13184 0.00001 0.00000 -0.00314 -0.00312 -3.13496 D31 0.01264 -0.00004 0.00000 -0.00556 -0.00555 0.00709 D32 3.09779 0.00058 0.00000 0.07898 0.07895 -3.10644 D33 0.80487 0.00067 0.00000 0.09147 0.09156 0.89643 D34 -1.16357 0.00068 0.00000 0.11112 0.11104 -1.05253 D35 -1.09800 0.00023 0.00000 0.07694 0.07692 -1.02108 D36 2.89226 0.00032 0.00000 0.08943 0.08953 2.98179 D37 0.92383 0.00033 0.00000 0.10908 0.10901 1.03284 D38 0.96140 -0.00001 0.00000 0.07276 0.07275 1.03415 D39 -1.33152 0.00008 0.00000 0.08525 0.08536 -1.24617 D40 2.98323 0.00009 0.00000 0.10491 0.10484 3.08807 D41 0.96952 -0.00046 0.00000 -0.03155 -0.03154 0.93798 D42 3.12112 0.00023 0.00000 -0.01969 -0.01970 3.10141 D43 0.57152 0.00025 0.00000 -0.04438 -0.04451 0.52701 D44 -2.65519 0.00026 0.00000 -0.04249 -0.04262 -2.69781 D45 2.86227 -0.00016 0.00000 -0.05785 -0.05776 2.80451 D46 -0.36443 -0.00015 0.00000 -0.05596 -0.05587 -0.42031 D47 -1.44319 -0.00093 0.00000 -0.09336 -0.09332 -1.53652 D48 1.61329 -0.00092 0.00000 -0.09147 -0.09143 1.52186 D49 0.97007 -0.00000 0.00000 -0.12687 -0.12816 0.84191 D50 -3.14158 -0.00010 0.00000 -0.09802 -0.09760 3.04400 D51 -1.07783 -0.00045 0.00000 -0.12492 -0.12405 -1.20187 D52 3.05436 0.00003 0.00000 0.00178 0.00178 3.05614 D53 -0.08486 -0.00008 0.00000 -0.00418 -0.00418 -0.08904 D54 -0.00487 0.00000 0.00000 0.00009 0.00009 -0.00478 D55 3.13910 -0.00010 0.00000 -0.00586 -0.00587 3.13324 D56 -3.06134 0.00008 0.00000 0.00099 0.00099 -3.06035 D57 0.08617 0.00001 0.00000 -0.00134 -0.00134 0.08483 D58 0.00047 0.00007 0.00000 0.00298 0.00298 0.00345 D59 -3.13520 -0.00000 0.00000 0.00065 0.00065 -3.13456 D60 0.00542 -0.00005 0.00000 -0.00243 -0.00243 0.00300 D61 -3.13870 -0.00007 0.00000 -0.00524 -0.00524 3.13924 D62 -3.13852 0.00006 0.00000 0.00346 0.00346 -3.13506 D63 0.00054 0.00003 0.00000 0.00065 0.00064 0.00118 D64 -0.00151 0.00003 0.00000 0.00182 0.00182 0.00031 D65 3.13548 0.00002 0.00000 0.00044 0.00044 3.13592 D66 -3.14060 0.00005 0.00000 0.00460 0.00460 -3.13600 D67 -0.00361 0.00004 0.00000 0.00322 0.00322 -0.00039 D68 -0.00275 0.00005 0.00000 0.00114 0.00114 -0.00161 D69 3.13186 0.00003 0.00000 0.00196 0.00196 3.13382 D70 -3.13974 0.00005 0.00000 0.00253 0.00253 -3.13721 D71 -0.00512 0.00004 0.00000 0.00334 0.00334 -0.00178 D72 -3.13647 -0.00001 0.00000 -0.00255 -0.00255 -3.13902 D73 0.00714 -0.00007 0.00000 -0.00338 -0.00338 0.00377 D74 0.00053 -0.00002 0.00000 -0.00393 -0.00393 -0.00339 D75 -3.13904 -0.00008 0.00000 -0.00476 -0.00476 3.13939 D76 0.00324 -0.00009 0.00000 -0.00361 -0.00361 -0.00037 D77 3.13890 -0.00002 0.00000 -0.00127 -0.00127 3.13763 D78 -3.13128 -0.00008 0.00000 -0.00443 -0.00443 -3.13572 D79 0.00438 -0.00001 0.00000 -0.00209 -0.00209 0.00228 D80 -2.14186 0.00001 0.00000 0.02110 0.02109 -2.12077 D81 -0.00798 0.00007 0.00000 0.00220 0.00220 -0.00577 D82 -3.14064 -0.00001 0.00000 -0.00017 -0.00017 -3.14081 D83 3.13075 0.00013 0.00000 0.00461 0.00462 3.13537 D84 -0.00192 0.00005 0.00000 0.00224 0.00224 0.00033 Item Value Threshold Converged? Maximum Force 0.002660 0.000450 NO RMS Force 0.000361 0.000300 NO Maximum Displacement 0.589293 0.001800 NO RMS Displacement 0.119477 0.001200 NO Predicted change in Energy=-5.012017D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976911 -0.993027 -0.713836 2 8 0 -6.265038 -0.352013 0.347939 3 6 0 -4.932969 -0.091474 0.166420 4 6 0 -4.212331 -0.411340 -0.994508 5 6 0 -2.850175 -0.096654 -1.070244 6 6 0 -2.180402 0.535114 -0.014580 7 6 0 -0.700380 0.870085 -0.103909 8 6 0 0.176149 -0.369288 -0.128659 9 6 0 1.624868 -0.195045 -0.167900 10 6 0 2.294324 0.919127 0.413538 11 6 0 3.675468 1.006479 0.446824 12 6 0 4.452687 -0.027211 -0.109703 13 6 0 3.829589 -1.145226 -0.698158 14 6 0 2.448581 -1.216964 -0.721380 15 1 0 1.971756 -2.083093 -1.181601 16 1 0 4.437822 -1.935079 -1.131846 17 7 0 5.880169 0.061954 -0.083863 18 8 0 6.553124 -0.860003 -0.583098 19 8 0 6.415383 1.058488 0.438244 20 1 0 4.168053 1.866558 0.893399 21 1 0 1.713766 1.732702 0.844181 22 1 0 -0.162884 -1.076075 -0.898364 23 1 0 -0.447836 1.484654 0.774511 24 6 0 -2.922392 0.853740 1.134004 25 6 0 -4.278852 0.545243 1.232577 26 1 0 -4.846798 0.797199 2.128021 27 1 0 -2.431539 1.354027 1.970172 28 1 0 -2.306920 -0.346259 -1.981732 29 1 0 -4.692655 -0.899658 -1.838889 30 1 0 -8.006057 -1.100011 -0.359132 31 1 0 -6.964062 -0.379422 -1.626375 32 1 0 -6.557044 -1.986217 -0.929687 33 8 0 -0.425737 1.660159 -1.298738 34 1 0 -1.015242 2.426932 -1.289931 35 1 0 -0.058742 -1.000055 0.983649 36 8 0 -0.282704 -1.664118 2.149240 37 1 0 -1.245545 -1.703093 2.225241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430045 0.000000 3 C 2.401114 1.369394 0.000000 4 C 2.839021 2.453424 1.403348 0.000000 5 C 4.237979 3.706446 2.422271 1.400083 0.000000 6 C 5.082388 4.195553 2.828780 2.446379 1.400769 7 C 6.575564 5.715165 4.348848 3.843048 2.547549 8 C 7.204010 6.458818 5.125167 4.473279 3.181124 9 C 8.655948 7.908309 6.567170 5.899404 4.566171 10 C 9.533263 8.653483 7.301790 6.788910 5.449705 11 C 10.900383 10.033391 8.682702 8.142790 6.789876 12 C 11.486230 10.732407 9.389936 8.718542 7.366088 13 C 10.807583 10.179637 8.867937 8.080773 6.771794 14 C 9.428155 8.821493 7.519454 6.715012 5.427118 15 H 9.026942 8.554584 7.311561 6.408798 5.216259 16 H 11.461166 10.920031 9.638262 8.784406 7.516548 17 N 12.915663 12.159929 10.817122 10.144547 8.787321 18 O 13.531321 12.861966 11.536149 10.782652 9.446801 19 O 13.597410 12.758948 11.409706 10.824116 9.458354 20 H 11.617687 10.680308 9.337611 8.887286 7.547557 21 H 9.240394 8.261574 6.925753 6.564778 5.276468 22 H 6.817031 6.270073 4.985671 4.104770 2.865369 23 H 7.140232 6.115158 4.792742 4.571176 3.416854 24 C 4.823297 3.639371 2.423235 2.791941 2.401494 25 C 3.665286 2.352146 1.403556 2.424744 2.784984 26 H 3.977241 2.549664 2.155237 3.407829 3.874839 27 H 5.776934 4.498658 3.405898 3.882920 3.394681 28 H 4.882078 4.592832 3.402294 2.146961 1.090064 29 H 2.547997 2.748549 2.175356 1.087265 2.151827 30 H 1.093801 2.022522 3.276770 3.907726 5.300521 31 H 1.099729 2.094589 2.724402 2.823525 4.160926 32 H 1.099685 2.094808 2.725642 2.825264 4.163062 33 O 7.092206 6.392012 5.052726 4.326888 3.002749 34 H 6.897065 6.161616 4.879745 4.285375 3.127895 35 H 7.123381 6.272335 5.025084 4.638102 3.581439 36 O 7.311633 6.383935 5.294313 5.185998 4.406124 37 H 6.480040 5.526752 4.520304 4.564781 4.001963 6 7 8 9 10 6 C 0.000000 7 C 1.520082 0.000000 8 C 2.526715 1.518210 0.000000 9 C 3.877721 2.558394 1.459688 0.000000 10 C 4.511532 3.039475 2.537844 1.423945 0.000000 11 C 5.892902 4.412478 3.803833 2.454894 1.384304 12 C 6.657561 5.230609 4.290239 2.833392 2.414098 13 C 6.277803 4.993519 3.778099 2.458620 2.802581 14 C 4.999682 3.827924 2.496762 1.424486 2.423781 15 H 5.045529 4.125893 2.696298 2.170863 3.414944 16 H 7.151994 5.943629 4.649725 3.445231 3.889639 17 N 8.074744 6.630016 5.720473 4.263882 3.720274 18 O 8.862508 7.472359 6.411952 4.990216 4.721860 19 O 8.623601 7.138874 6.425571 4.988766 4.123489 20 H 6.549813 5.068454 4.688166 3.441562 2.153777 21 H 4.163680 2.733328 2.780115 2.179086 1.088304 22 H 2.728989 2.169700 1.098607 2.122699 3.426337 23 H 2.127458 1.101406 2.154570 2.829422 2.823041 24 C 1.404035 2.543625 3.562452 4.844840 5.266637 25 C 2.441105 3.833690 4.747248 6.112551 6.634550 26 H 3.430611 4.709523 5.628791 6.938175 7.345062 27 H 2.161695 2.744617 3.764962 4.839981 4.994599 28 H 2.159286 2.754394 3.098394 4.332645 5.339472 29 H 3.420247 4.698979 5.187623 6.572654 7.563020 30 H 6.060577 7.570952 8.218002 9.675239 10.524817 31 H 5.130074 6.566039 7.295606 8.713832 9.568969 32 H 5.133179 6.568172 6.970796 8.410250 9.412332 33 O 2.448191 1.458513 2.418679 2.987568 3.298446 34 H 2.561854 1.982311 3.253738 3.886373 4.016031 35 H 2.802613 2.256525 1.300103 2.192864 3.089531 36 O 3.622153 3.416625 2.660067 3.341580 4.040655 37 H 3.301563 3.513316 3.056320 4.029964 4.763295 11 12 13 14 15 11 C 0.000000 12 C 1.407944 0.000000 13 C 2.442247 1.408719 0.000000 14 C 2.795291 2.409585 1.383065 0.000000 15 H 3.885854 3.395679 2.136552 1.090572 0.000000 16 H 3.424346 2.164477 1.087152 2.154356 2.471005 17 N 2.456514 1.430498 2.457543 3.717237 4.591508 18 O 3.581256 2.308567 2.740845 4.122356 4.779445 19 O 2.740422 2.308932 3.582471 4.717831 5.677962 20 H 1.087108 2.161849 3.423223 3.882293 4.972835 21 H 2.129218 3.392473 3.890757 3.419278 4.327891 22 H 4.569410 4.798499 3.998088 2.621245 2.377183 23 H 4.163852 5.204103 5.232722 4.233870 4.733880 24 C 6.635307 7.530914 7.276120 6.047942 6.159521 25 C 8.006332 8.852637 8.504836 7.223688 7.197674 26 H 8.689030 9.600389 9.329523 8.086933 8.108166 27 H 6.303722 7.322995 7.250377 6.137590 6.413772 28 H 6.596723 7.021294 6.320020 4.996139 4.686563 29 H 8.881628 9.348183 8.601756 7.235106 6.800508 30 H 11.897264 12.507334 11.840586 10.461565 10.059803 31 H 10.927876 11.522434 10.860522 9.493068 9.107642 32 H 10.749666 11.212683 10.423196 9.040820 8.533069 33 O 4.504905 5.297173 5.132123 4.107662 4.446756 34 H 5.199689 6.108518 6.048380 5.059574 5.410565 35 H 4.273018 4.742872 4.238946 3.039875 3.159779 36 O 5.069264 5.496018 5.028706 3.987521 4.043839 37 H 5.892446 6.382036 5.883405 4.750312 4.701276 16 17 18 19 20 16 H 0.000000 17 N 2.677083 0.000000 18 O 2.435450 1.245836 0.000000 19 O 3.916297 1.245846 2.177779 0.000000 20 H 4.315882 2.672635 3.911872 2.431180 0.000000 21 H 4.977729 4.583839 5.672621 4.767028 2.458428 22 H 4.686032 6.202984 6.726875 7.043897 5.534123 23 H 6.260864 6.542516 7.506927 6.884654 4.633186 24 C 8.190502 8.921614 9.781142 9.365898 7.166456 25 C 9.366050 10.255354 11.072628 10.735970 8.556349 26 H 10.212553 10.977287 11.834471 11.391239 9.161624 27 H 8.223676 8.658695 9.599233 8.983439 6.706470 28 H 6.981275 8.414094 8.984458 9.160141 7.422144 29 H 9.216160 10.760549 11.315747 11.506875 9.676233 30 H 12.495780 13.937474 14.562881 14.603864 12.592788 31 H 11.518141 12.944049 13.565902 13.613955 11.632612 32 H 10.996843 12.633079 13.163016 13.394974 11.541024 33 O 6.050438 6.617751 7.454385 7.083787 5.094210 34 H 6.984843 7.388803 8.281528 7.750704 5.652212 35 H 5.056548 6.126835 6.796402 6.815377 5.107975 36 O 5.755199 6.778428 7.405459 7.429971 5.818251 37 H 6.604885 7.695658 8.331675 8.337236 6.619913 21 22 23 24 25 21 H 0.000000 22 H 3.800987 0.000000 23 H 2.176902 3.071977 0.000000 24 C 4.727634 3.933140 2.578898 0.000000 25 C 6.121468 4.910272 3.971021 1.394587 0.000000 26 H 6.750141 5.882789 4.653542 2.166704 1.089892 27 H 4.312169 4.390978 2.319859 1.091054 2.147264 28 H 5.336083 2.510619 3.795433 3.395087 3.874929 29 H 7.427678 4.629744 5.525694 3.878960 3.419485 30 H 10.195448 7.861723 8.067983 5.647145 4.374066 31 H 9.266574 6.875416 7.190287 5.047324 4.029760 32 H 9.240306 6.458686 7.230053 5.053205 4.034085 33 O 3.028999 2.777835 2.080781 3.577964 4.743109 34 H 3.533252 3.626416 2.339178 3.462313 4.533757 35 H 3.260245 1.886424 2.523670 3.414623 4.501026 36 O 4.150598 3.106130 3.439756 3.786590 4.657332 37 H 4.740204 3.364850 3.592031 3.246537 3.904016 26 27 28 29 30 26 H 0.000000 27 H 2.483636 0.000000 28 H 4.964731 4.303957 0.000000 29 H 4.317344 4.969978 2.453240 0.000000 30 H 4.445926 6.520982 5.973368 3.634343 0.000000 31 H 4.467968 6.040179 4.670797 2.339892 1.791900 32 H 4.474587 6.048653 4.675448 2.341625 1.791796 33 O 5.659784 3.847431 2.833910 5.005099 8.121739 34 H 5.386951 3.712855 3.136496 4.989080 7.885252 35 H 5.240724 3.484981 3.778259 5.426780 8.060574 36 O 5.185507 3.709279 4.785304 5.994767 8.140044 37 H 4.385194 3.289015 4.546003 5.389362 7.262727 31 32 33 34 35 31 H 0.000000 32 H 1.798007 0.000000 33 O 6.856889 7.143191 0.000000 34 H 6.586142 7.093464 0.967230 0.000000 35 H 7.408161 6.845531 3.524303 4.222356 0.000000 36 O 7.781147 6.996491 4.791642 5.394553 1.360053 37 H 7.020576 6.184315 4.939836 5.428312 1.855887 36 37 36 O 0.000000 37 H 0.966622 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.987561 -1.010864 -0.468340 2 8 0 -6.268210 -0.103777 0.371157 3 6 0 -4.930139 0.069047 0.136769 4 6 0 -4.210185 -0.585254 -0.874637 5 6 0 -2.841473 -0.330618 -1.023031 6 6 0 -2.164371 0.566620 -0.187178 7 6 0 -0.677332 0.834612 -0.353151 8 6 0 0.173659 -0.374897 -0.009835 9 6 0 1.625838 -0.245747 -0.081838 10 6 0 2.315009 0.976453 0.160838 11 6 0 3.697465 1.044580 0.182599 12 6 0 4.456167 -0.119677 -0.043639 13 6 0 3.813301 -1.348423 -0.291418 14 6 0 2.431250 -1.398701 -0.308045 15 1 0 1.939131 -2.351974 -0.504094 16 1 0 4.407425 -2.240740 -0.472213 17 7 0 5.885025 -0.052806 -0.029025 18 8 0 6.541485 -1.091674 -0.233771 19 8 0 6.437877 1.042100 0.189307 20 1 0 4.205286 1.987837 0.367501 21 1 0 1.749056 1.890097 0.332178 22 1 0 -0.175810 -1.267443 -0.546650 23 1 0 -0.416794 1.671821 0.313404 24 6 0 -2.905633 1.216560 0.812534 25 6 0 -4.268643 0.974335 0.981070 26 1 0 -4.835951 1.484243 1.759543 27 1 0 -2.408969 1.927846 1.474196 28 1 0 -2.298718 -0.842456 -1.817813 29 1 0 -4.696034 -1.287643 -1.547500 30 1 0 -8.020523 -0.992222 -0.109114 31 1 0 -6.957347 -0.687026 -1.518873 32 1 0 -6.587074 -2.031551 -0.383981 33 8 0 -0.380285 1.241166 -1.721996 34 1 0 -0.953946 1.988443 -1.941141 35 1 0 -0.079941 -0.653483 1.234490 36 8 0 -0.323576 -0.948767 2.539554 37 1 0 -1.287398 -0.946648 2.613046 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0547947 0.0960119 0.0955480 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.0604492899 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.61D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.928670 -0.370908 0.000174 -0.000123 Ang= -43.54 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 311. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1971 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 5.31D-14 for 1972 1971. Error on total polarization charges = 0.02718 SCF Done: E(RB3LYP) = -1012.24862769 A.U. after 17 cycles NFock= 17 Conv=0.25D-08 -V/T= 2.0062 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 -0.000000522 -0.000002295 -0.000000403 2 8 -0.000001434 -0.000005009 -0.000000669 3 6 0.000006476 0.000017374 -0.000009788 4 6 -0.000003009 -0.000004969 0.000003704 5 6 0.000031662 0.000005489 0.000008153 6 6 0.000036430 0.000000379 0.000150179 7 6 -0.000053555 -0.000014048 -0.000049308 8 6 -0.000069639 0.000002287 0.000208207 9 6 0.000039768 0.000037169 0.000099919 10 6 -0.000019596 -0.000007100 -0.000052196 11 6 0.000017333 0.000001378 0.000000947 12 6 -0.000028084 -0.000007293 0.000009782 13 6 0.000005795 0.000004792 -0.000000722 14 6 -0.000001009 -0.000020639 0.000047024 15 1 0.000005470 0.000003452 0.000000588 16 1 0.000008335 -0.000003051 -0.000004484 17 7 0.000028373 -0.000002075 -0.000002069 18 8 -0.000032924 -0.000011420 0.000028778 19 8 0.000009342 0.000016211 -0.000012682 20 1 -0.000001079 -0.000000310 -0.000004881 21 1 0.000000934 0.000009248 0.000006097 22 1 0.000089522 0.000042389 -0.000077074 23 1 0.000073575 0.000018754 0.000014827 24 6 0.000009453 -0.000034141 -0.000019061 25 6 0.000004826 0.000003340 -0.000010129 26 1 0.000000242 -0.000000229 -0.000000071 27 1 0.000003815 0.000003891 -0.000007129 28 1 -0.000011812 -0.000012599 0.000007871 29 1 -0.000005687 -0.000003098 -0.000007765 30 1 0.000000060 -0.000001561 0.000000652 31 1 0.000003268 -0.000006602 0.000004258 32 1 0.000000939 0.000004708 0.000006570 33 8 -0.000073743 0.000017432 -0.000041800 34 1 -0.000014942 -0.000041010 -0.000019661 35 1 -0.000195078 -0.000005408 -0.000159396 36 8 0.000138688 -0.000302196 -0.000167904 37 1 -0.000002194 0.000296759 0.000049632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302196 RMS 0.000062214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220851 RMS 0.000045743 Search for a saddle point. Step number 70 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 38 39 41 42 43 46 47 48 49 52 53 56 57 58 59 60 61 62 64 65 66 67 68 69 70 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06059 0.00043 0.00145 0.00352 0.00381 Eigenvalues --- 0.00430 0.00481 0.00619 0.01364 0.01470 Eigenvalues --- 0.01661 0.01704 0.01750 0.01800 0.01829 Eigenvalues --- 0.01995 0.02016 0.02078 0.02151 0.02286 Eigenvalues --- 0.02299 0.02396 0.02446 0.02575 0.02726 Eigenvalues --- 0.02792 0.02810 0.02863 0.03222 0.04255 Eigenvalues --- 0.04384 0.04951 0.05361 0.06410 0.06662 Eigenvalues --- 0.07613 0.07862 0.08309 0.08406 0.09652 Eigenvalues --- 0.10786 0.10796 0.11081 0.11346 0.11407 Eigenvalues --- 0.11735 0.11757 0.12351 0.12456 0.12556 Eigenvalues --- 0.12879 0.15104 0.16029 0.16891 0.17319 Eigenvalues --- 0.17814 0.18079 0.18123 0.18415 0.18845 Eigenvalues --- 0.19424 0.19794 0.21042 0.21749 0.21886 Eigenvalues --- 0.22145 0.24108 0.25580 0.27979 0.29320 Eigenvalues --- 0.32086 0.32681 0.32997 0.33155 0.33920 Eigenvalues --- 0.34054 0.34285 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36482 0.36515 Eigenvalues --- 0.36713 0.36787 0.37431 0.39415 0.40391 Eigenvalues --- 0.41130 0.41962 0.44201 0.44872 0.45260 Eigenvalues --- 0.45915 0.46421 0.49085 0.49877 0.50513 Eigenvalues --- 0.51794 0.52328 0.52350 0.52581 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 A30 1 0.82469 -0.52307 0.05833 -0.05317 0.05286 D39 D44 D33 D32 D38 1 0.04983 0.04958 0.04910 -0.04828 -0.04755 RFO step: Lambda0=1.726200953D-09 Lambda=-1.83999628D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04371479 RMS(Int)= 0.01247143 Iteration 2 RMS(Cart)= 0.01265052 RMS(Int)= 0.00063614 Iteration 3 RMS(Cart)= 0.00063337 RMS(Int)= 0.00000189 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70239 -0.00001 0.00000 0.00007 0.00007 2.70247 R2 2.06698 0.00000 0.00000 -0.00002 -0.00002 2.06697 R3 2.07819 -0.00001 0.00000 -0.00005 -0.00005 2.07814 R4 2.07810 -0.00000 0.00000 -0.00006 -0.00006 2.07805 R5 2.58778 0.00000 0.00000 -0.00016 -0.00016 2.58762 R6 2.65194 -0.00001 0.00000 0.00007 0.00007 2.65202 R7 2.65234 -0.00000 0.00000 -0.00012 -0.00012 2.65222 R8 2.64577 0.00000 0.00000 -0.00014 -0.00014 2.64563 R9 2.05463 0.00001 0.00000 0.00003 0.00003 2.05466 R10 2.64707 -0.00001 0.00000 0.00002 0.00002 2.64709 R11 2.05992 -0.00001 0.00000 -0.00007 -0.00007 2.05985 R12 2.87254 -0.00006 0.00000 -0.00029 -0.00029 2.87225 R13 2.65324 -0.00004 0.00000 -0.00018 -0.00018 2.65306 R14 2.86900 -0.00005 0.00000 -0.00101 -0.00101 2.86799 R15 2.08136 0.00003 0.00000 0.00025 0.00025 2.08160 R16 2.75619 0.00001 0.00000 -0.00080 -0.00080 2.75539 R17 2.75841 0.00003 0.00000 0.00035 0.00035 2.75876 R18 2.07607 -0.00000 0.00000 0.00015 0.00015 2.07622 R19 2.45684 -0.00022 0.00000 -0.00366 -0.00366 2.45318 R20 2.69087 -0.00001 0.00000 -0.00020 -0.00020 2.69067 R21 2.69189 -0.00000 0.00000 0.00025 0.00025 2.69214 R22 2.61596 0.00001 0.00000 0.00026 0.00026 2.61622 R23 2.05660 0.00001 0.00000 0.00006 0.00006 2.05665 R24 2.66063 -0.00001 0.00000 -0.00035 -0.00035 2.66028 R25 2.05434 -0.00000 0.00000 -0.00002 -0.00002 2.05432 R26 2.66209 -0.00001 0.00000 0.00006 0.00006 2.66215 R27 2.70325 0.00001 0.00000 0.00017 0.00017 2.70342 R28 2.61361 -0.00000 0.00000 -0.00015 -0.00015 2.61346 R29 2.05442 0.00001 0.00000 0.00003 0.00003 2.05445 R30 2.06088 -0.00001 0.00000 -0.00002 -0.00002 2.06086 R31 2.35429 -0.00002 0.00000 -0.00013 -0.00013 2.35416 R32 2.35431 0.00001 0.00000 -0.00003 -0.00003 2.35428 R33 3.93211 0.00002 0.00000 0.00092 0.00092 3.93303 R34 2.63539 -0.00001 0.00000 0.00014 0.00014 2.63552 R35 2.06179 -0.00000 0.00000 0.00016 0.00016 2.06195 R36 2.05960 -0.00000 0.00000 -0.00003 -0.00003 2.05957 R37 1.82780 -0.00002 0.00000 -0.00010 -0.00010 1.82770 R38 2.57013 -0.00012 0.00000 -0.00052 -0.00052 2.56960 R39 1.82665 -0.00001 0.00000 -0.00003 -0.00003 1.82662 A1 1.84569 0.00000 0.00000 -0.00001 -0.00001 1.84567 A2 1.93925 0.00000 0.00000 0.00011 0.00011 1.93937 A3 1.93961 -0.00001 0.00000 -0.00024 -0.00024 1.93937 A4 1.91204 0.00000 0.00000 -0.00000 -0.00000 1.91203 A5 1.91193 0.00000 0.00000 0.00009 0.00009 1.91202 A6 1.91409 0.00000 0.00000 0.00005 0.00005 1.91414 A7 2.06133 -0.00000 0.00000 0.00005 0.00005 2.06137 A8 2.17221 0.00000 0.00000 -0.00001 -0.00001 2.17220 A9 2.02524 -0.00000 0.00000 0.00002 0.00002 2.02526 A10 2.08573 -0.00000 0.00000 -0.00001 -0.00001 2.08571 A11 2.08647 -0.00001 0.00000 0.00007 0.00007 2.08654 A12 2.11527 0.00000 0.00000 -0.00005 -0.00005 2.11523 A13 2.08144 0.00001 0.00000 -0.00003 -0.00003 2.08142 A14 2.12445 0.00000 0.00000 -0.00007 -0.00007 2.12438 A15 2.06990 -0.00001 0.00000 -0.00042 -0.00042 2.06947 A16 2.08881 0.00001 0.00000 0.00050 0.00050 2.08930 A17 2.11840 -0.00003 0.00000 0.00030 0.00030 2.11870 A18 2.05577 0.00001 0.00000 0.00004 0.00004 2.05580 A19 2.10902 0.00002 0.00000 -0.00033 -0.00034 2.10868 A20 1.96405 -0.00014 0.00000 -0.00064 -0.00064 1.96341 A21 1.87480 0.00002 0.00000 -0.00053 -0.00053 1.87427 A22 1.92928 0.00003 0.00000 0.00077 0.00077 1.93005 A23 1.91360 0.00002 0.00000 -0.00063 -0.00063 1.91296 A24 1.89667 0.00007 0.00000 0.00006 0.00006 1.89673 A25 2.06689 0.00011 0.00000 0.00220 0.00219 2.06909 A26 1.93739 -0.00006 0.00000 -0.00062 -0.00063 1.93677 A27 1.85230 0.00000 0.00000 -0.00101 -0.00101 1.85129 A28 1.94362 0.00001 0.00000 -0.00045 -0.00045 1.94317 A29 1.83406 -0.00007 0.00000 0.00360 0.00360 1.83766 A30 1.80445 -0.00001 0.00000 -0.00446 -0.00447 1.79998 A31 2.15200 0.00000 0.00000 0.00157 0.00157 2.15357 A32 2.09291 -0.00000 0.00000 -0.00143 -0.00143 2.09149 A33 2.03546 0.00000 0.00000 -0.00024 -0.00024 2.03522 A34 2.12735 0.00000 0.00000 0.00009 0.00009 2.12743 A35 2.08945 0.00001 0.00000 0.00063 0.00063 2.09009 A36 2.06638 -0.00001 0.00000 -0.00072 -0.00072 2.06566 A37 2.08855 -0.00001 0.00000 0.00004 0.00004 2.08859 A38 2.10817 0.00000 0.00000 -0.00010 -0.00010 2.10807 A39 2.08645 0.00000 0.00000 0.00006 0.00006 2.08651 A40 2.09859 0.00001 0.00000 -0.00001 -0.00001 2.09858 A41 2.09204 0.00002 0.00000 0.00015 0.00015 2.09219 A42 2.09254 -0.00003 0.00000 -0.00014 -0.00014 2.09240 A43 2.08270 -0.00000 0.00000 -0.00004 -0.00004 2.08265 A44 2.08953 -0.00000 0.00000 -0.00003 -0.00003 2.08950 A45 2.11094 0.00001 0.00000 0.00008 0.00008 2.11102 A46 2.13372 -0.00000 0.00000 0.00016 0.00016 2.13388 A47 2.07247 0.00000 0.00000 -0.00003 -0.00003 2.07244 A48 2.07699 -0.00000 0.00000 -0.00013 -0.00013 2.07686 A49 2.07791 -0.00004 0.00000 -0.00036 -0.00036 2.07756 A50 2.07844 0.00003 0.00000 0.00017 0.00017 2.07862 A51 2.12683 0.00002 0.00000 0.00018 0.00018 2.12701 A52 2.11957 -0.00000 0.00000 0.00004 0.00004 2.11962 A53 2.08662 -0.00001 0.00000 0.00002 0.00002 2.08664 A54 2.07699 0.00001 0.00000 -0.00006 -0.00006 2.07693 A55 2.09435 0.00000 0.00000 -0.00007 -0.00007 2.09428 A56 2.07842 -0.00000 0.00000 0.00004 0.00004 2.07846 A57 2.11039 -0.00000 0.00000 0.00003 0.00003 2.11043 A58 1.88305 0.00000 0.00000 0.00087 0.00087 1.88392 A59 1.62214 0.00001 0.00000 0.00464 0.00464 1.62678 A60 1.82461 -0.00019 0.00000 -0.01247 -0.01247 1.81214 A61 3.15749 0.00011 0.00000 -0.00924 -0.00924 3.14826 A62 3.13774 -0.00008 0.00000 -0.00680 -0.00680 3.13094 D1 -3.14037 -0.00000 0.00000 -0.00233 -0.00233 3.14049 D2 -1.06708 0.00001 0.00000 -0.00228 -0.00228 -1.06936 D3 1.06946 0.00000 0.00000 -0.00230 -0.00230 1.06716 D4 -0.00049 0.00002 0.00000 0.00456 0.00456 0.00408 D5 3.13556 0.00003 0.00000 0.00450 0.00450 3.14006 D6 3.14114 0.00001 0.00000 0.00041 0.00041 3.14156 D7 0.00014 0.00001 0.00000 0.00005 0.00005 0.00019 D8 0.00527 -0.00000 0.00000 0.00048 0.00048 0.00575 D9 -3.13573 -0.00000 0.00000 0.00011 0.00011 -3.13562 D10 -3.13776 -0.00002 0.00000 -0.00050 -0.00050 -3.13826 D11 -0.00260 -0.00001 0.00000 -0.00043 -0.00043 -0.00303 D12 -0.00142 -0.00001 0.00000 -0.00056 -0.00056 -0.00198 D13 3.13374 0.00000 0.00000 -0.00048 -0.00048 3.13326 D14 -0.00211 0.00001 0.00000 -0.00010 -0.00010 -0.00221 D15 -3.13479 -0.00001 0.00000 -0.00109 -0.00109 -3.13588 D16 3.13890 0.00001 0.00000 0.00026 0.00026 3.13916 D17 0.00622 -0.00001 0.00000 -0.00073 -0.00073 0.00549 D18 3.13893 -0.00001 0.00000 -0.00259 -0.00259 3.13634 D19 -0.00482 -0.00000 0.00000 -0.00019 -0.00019 -0.00501 D20 -0.01167 0.00000 0.00000 -0.00160 -0.00160 -0.01327 D21 3.12777 0.00001 0.00000 0.00080 0.00080 3.12857 D22 -1.17517 0.00000 0.00000 0.00850 0.00850 -1.16667 D23 3.00024 0.00005 0.00000 0.01003 0.01003 3.01027 D24 0.94900 0.00002 0.00000 0.00868 0.00868 0.95768 D25 1.96865 -0.00001 0.00000 0.00602 0.00602 1.97467 D26 -0.13913 0.00004 0.00000 0.00755 0.00755 -0.13157 D27 -2.19036 0.00001 0.00000 0.00620 0.00620 -2.18416 D28 0.00878 -0.00001 0.00000 0.00011 0.00011 0.00889 D29 -3.13236 0.00000 0.00000 0.00149 0.00149 -3.13087 D30 -3.13496 0.00000 0.00000 0.00250 0.00250 -3.13246 D31 0.00709 0.00001 0.00000 0.00388 0.00388 0.01097 D32 -3.10644 0.00012 0.00000 0.03550 0.03550 -3.07094 D33 0.89643 0.00006 0.00000 0.03470 0.03470 0.93112 D34 -1.05253 0.00010 0.00000 0.04073 0.04073 -1.01180 D35 -1.02108 0.00007 0.00000 0.03400 0.03400 -0.98708 D36 2.98179 0.00001 0.00000 0.03319 0.03319 3.01498 D37 1.03284 0.00005 0.00000 0.03922 0.03922 1.07206 D38 1.03415 0.00012 0.00000 0.03491 0.03491 1.06906 D39 -1.24617 0.00007 0.00000 0.03411 0.03411 -1.21206 D40 3.08807 0.00010 0.00000 0.04014 0.04014 3.12820 D41 0.93798 0.00002 0.00000 -0.00826 -0.00826 0.92972 D42 3.10141 -0.00008 0.00000 -0.00852 -0.00852 3.09289 D43 0.52701 -0.00005 0.00000 -0.01325 -0.01324 0.51376 D44 -2.69781 -0.00008 0.00000 -0.01473 -0.01473 -2.71253 D45 2.80451 -0.00002 0.00000 -0.01251 -0.01251 2.79200 D46 -0.42031 -0.00005 0.00000 -0.01399 -0.01399 -0.43430 D47 -1.53652 -0.00006 0.00000 -0.01600 -0.01600 -1.55252 D48 1.52186 -0.00009 0.00000 -0.01749 -0.01749 1.50437 D49 0.84191 -0.00022 0.00000 -0.29569 -0.29569 0.54622 D50 3.04400 -0.00012 0.00000 -0.28893 -0.28892 2.75508 D51 -1.20187 -0.00017 0.00000 -0.29019 -0.29021 -1.49208 D52 3.05614 -0.00003 0.00000 -0.00188 -0.00188 3.05426 D53 -0.08904 -0.00003 0.00000 -0.00127 -0.00127 -0.09031 D54 -0.00478 -0.00000 0.00000 -0.00038 -0.00038 -0.00515 D55 3.13324 0.00000 0.00000 0.00023 0.00023 3.13347 D56 -3.06035 0.00004 0.00000 0.00278 0.00278 -3.05757 D57 0.08483 0.00002 0.00000 0.00136 0.00136 0.08619 D58 0.00345 0.00002 0.00000 0.00148 0.00148 0.00493 D59 -3.13456 -0.00001 0.00000 0.00006 0.00006 -3.13450 D60 0.00300 -0.00001 0.00000 -0.00103 -0.00103 0.00197 D61 3.13924 0.00000 0.00000 -0.00019 -0.00019 3.13905 D62 -3.13506 -0.00002 0.00000 -0.00163 -0.00163 -3.13669 D63 0.00118 -0.00000 0.00000 -0.00079 -0.00079 0.00039 D64 0.00031 0.00002 0.00000 0.00141 0.00141 0.00172 D65 3.13592 0.00002 0.00000 0.00160 0.00160 3.13752 D66 -3.13600 0.00000 0.00000 0.00058 0.00058 -3.13541 D67 -0.00039 0.00001 0.00000 0.00078 0.00078 0.00039 D68 -0.00161 -0.00001 0.00000 -0.00034 -0.00034 -0.00195 D69 3.13382 -0.00000 0.00000 -0.00037 -0.00037 3.13345 D70 -3.13721 -0.00001 0.00000 -0.00054 -0.00054 -3.13775 D71 -0.00178 -0.00001 0.00000 -0.00057 -0.00057 -0.00236 D72 -3.13902 -0.00004 0.00000 -0.00526 -0.00526 3.13890 D73 0.00377 -0.00002 0.00000 -0.00503 -0.00503 -0.00127 D74 -0.00339 -0.00003 0.00000 -0.00506 -0.00506 -0.00846 D75 3.13939 -0.00002 0.00000 -0.00483 -0.00483 3.13456 D76 -0.00037 -0.00001 0.00000 -0.00113 -0.00113 -0.00150 D77 3.13763 0.00001 0.00000 0.00029 0.00029 3.13792 D78 -3.13572 -0.00002 0.00000 -0.00110 -0.00110 -3.13682 D79 0.00228 0.00001 0.00000 0.00032 0.00032 0.00260 D80 -2.12077 0.00001 0.00000 0.00698 0.00698 -2.11379 D81 -0.00577 0.00001 0.00000 0.00027 0.00027 -0.00551 D82 -3.14081 0.00000 0.00000 0.00019 0.00019 -3.14062 D83 3.13537 0.00000 0.00000 -0.00111 -0.00111 3.13426 D84 0.00033 -0.00000 0.00000 -0.00119 -0.00119 -0.00086 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.324362 0.001800 NO RMS Displacement 0.046679 0.001200 NO Predicted change in Energy=-1.167975D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.974328 -1.012011 -0.669047 2 8 0 -6.253211 -0.362139 0.381095 3 6 0 -4.924613 -0.096510 0.182920 4 6 0 -4.217115 -0.414530 -0.986610 5 6 0 -2.857206 -0.095043 -1.079346 6 6 0 -2.176826 0.539922 -0.032408 7 6 0 -0.698609 0.877313 -0.138372 8 6 0 0.177918 -0.360882 -0.182072 9 6 0 1.627645 -0.189411 -0.193126 10 6 0 2.290817 0.914297 0.414613 11 6 0 3.671592 0.995240 0.474565 12 6 0 4.454692 -0.035154 -0.079357 13 6 0 3.838074 -1.142773 -0.693798 14 6 0 2.457545 -1.207588 -0.744595 15 1 0 1.985922 -2.065777 -1.224596 16 1 0 4.451074 -1.930006 -1.125578 17 7 0 5.881892 0.046392 -0.024297 18 8 0 6.559637 -0.875595 -0.516778 19 8 0 6.411756 1.036125 0.515859 20 1 0 4.159227 1.847598 0.940912 21 1 0 1.706346 1.725006 0.845446 22 1 0 -0.149557 -1.046615 -0.975572 23 1 0 -0.435816 1.485305 0.741780 24 6 0 -2.905789 0.856931 1.124816 25 6 0 -4.259910 0.543734 1.240301 26 1 0 -4.817776 0.794642 2.142333 27 1 0 -2.406819 1.360905 1.954045 28 1 0 -2.324513 -0.344403 -1.997069 29 1 0 -4.705973 -0.905431 -1.824593 30 1 0 -7.998226 -1.123963 -0.300972 31 1 0 -6.976845 -0.402249 -1.584216 32 1 0 -6.550789 -2.003386 -0.885918 33 8 0 -0.439134 1.675331 -1.330794 34 1 0 -1.033983 2.437767 -1.314278 35 1 0 -0.080273 -1.022494 0.904592 36 8 0 -0.340248 -1.727962 2.037605 37 1 0 -1.268060 -1.531447 2.224340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430084 0.000000 3 C 2.401108 1.369308 0.000000 4 C 2.839023 2.453375 1.403386 0.000000 5 C 4.237908 3.706357 2.422290 1.400008 0.000000 6 C 5.082305 4.195428 2.828736 2.446275 1.400778 7 C 6.575394 5.714866 4.348641 3.842949 2.547637 8 C 7.198315 6.455740 5.122395 4.468386 3.176122 9 C 8.654312 7.903636 6.563698 5.902670 4.572547 10 C 9.525119 8.638914 7.289571 6.788401 5.454615 11 C 10.893691 10.017631 8.670162 8.145807 6.799159 12 C 11.485838 10.722785 9.383172 8.727386 7.380205 13 C 10.813221 10.178351 8.868370 8.093340 6.787722 14 C 9.434203 8.823788 7.522701 6.725964 5.440257 15 H 9.039090 8.565276 7.322200 6.423467 5.230754 16 H 11.471310 10.922911 9.642478 8.800766 7.535263 17 N 12.915816 12.148743 10.809436 10.155217 8.803690 18 O 13.535509 12.854528 11.531893 10.796837 9.465869 19 O 13.593606 12.742633 11.397674 10.832115 9.473008 20 H 11.607126 10.659044 9.320422 8.887951 7.555504 21 H 9.227082 8.241744 6.908436 6.559073 5.276686 22 H 6.831738 6.289964 5.004594 4.116391 2.871867 23 H 7.139969 6.114346 4.792052 4.571097 3.417182 24 C 4.823266 3.639297 2.423193 2.791829 2.401447 25 C 3.665244 2.352039 1.403494 2.424714 2.785028 26 H 3.977256 2.549623 2.155195 3.407811 3.874867 27 H 5.776979 4.498643 3.405911 3.882885 3.394716 28 H 4.881610 4.592455 3.402106 2.146598 1.090026 29 H 2.547956 2.748485 2.175377 1.087281 2.151758 30 H 1.093792 2.022540 3.276722 3.907710 5.300437 31 H 1.099704 2.094684 2.725418 2.823719 4.161813 32 H 1.099656 2.094651 2.724525 2.825002 4.161939 33 O 7.097075 6.394164 5.054728 4.331180 3.007411 34 H 6.899636 6.160690 4.878644 4.286641 3.129610 35 H 7.071382 6.230191 4.984565 4.589088 3.536599 36 O 7.200664 6.290678 5.207484 5.089310 4.326302 37 H 6.418956 5.442111 4.426829 4.500515 3.937383 6 7 8 9 10 6 C 0.000000 7 C 1.519930 0.000000 8 C 2.525602 1.517674 0.000000 9 C 3.877081 2.559757 1.459874 0.000000 10 C 4.505532 3.040366 2.538988 1.423839 0.000000 11 C 5.887981 4.414550 3.804733 2.454980 1.384443 12 C 6.656572 5.233793 4.290390 2.833537 2.414087 13 C 6.280758 4.997073 3.777560 2.458774 2.802520 14 C 5.003838 3.830877 2.496005 1.424617 2.423625 15 H 5.053657 4.128967 2.694885 2.170954 3.414793 16 H 7.157138 5.947676 4.648894 3.445415 3.889596 17 N 8.073820 6.633734 5.720671 4.264120 3.720446 18 O 8.863638 7.476497 6.411185 4.990004 4.721655 19 O 8.620357 7.142166 6.426467 4.989220 4.123983 20 H 6.542396 5.069998 4.689275 3.441563 2.153833 21 H 4.153803 2.733183 2.782591 2.179408 1.088334 22 H 2.741619 2.168838 1.098686 2.122609 3.425379 23 H 2.127024 1.101536 2.153736 2.817196 2.804927 24 C 1.403941 2.543169 3.563745 4.835683 5.245226 25 C 2.441116 3.833391 4.747188 6.103730 6.612950 26 H 3.430598 4.709139 5.629836 6.925762 7.316518 27 H 2.161691 2.744094 3.769404 4.826046 4.963576 28 H 2.159568 2.755160 3.091383 4.347159 5.357407 29 H 3.420169 4.698988 5.181390 6.579445 7.568390 30 H 6.060474 7.570731 8.212537 9.671733 10.513372 31 H 5.131859 6.568409 7.290977 8.718812 9.571738 32 H 5.131125 6.565460 6.961947 8.405786 9.400971 33 O 2.448373 1.458090 2.417949 3.007179 3.328401 34 H 2.559510 1.982485 3.253157 3.904269 4.045284 35 H 2.777525 2.253748 1.298165 2.194537 3.100534 36 O 3.577886 3.413321 2.657888 3.349015 4.066711 37 H 3.195206 3.421814 3.041693 4.003787 4.682135 11 12 13 14 15 11 C 0.000000 12 C 1.407760 0.000000 13 C 2.442108 1.408749 0.000000 14 C 2.795123 2.409510 1.382983 0.000000 15 H 3.885673 3.395560 2.136387 1.090558 0.000000 16 H 3.424196 2.164499 1.087170 2.154343 2.470873 17 N 2.456543 1.430588 2.457546 3.717182 4.591356 18 O 3.581005 2.308348 2.740369 4.121805 4.778745 19 O 2.740781 2.309117 3.582556 4.717921 5.677939 20 H 1.087098 2.161713 3.423118 3.882115 4.972644 21 H 2.128920 3.392171 3.890718 3.419449 4.328195 22 H 4.568725 4.798475 3.998731 2.622260 2.379281 23 H 4.145161 5.186823 5.218603 4.222857 4.726694 24 C 6.610892 7.511493 7.265389 6.043367 6.163668 25 C 7.981161 8.832944 8.494846 7.220190 7.203866 26 H 8.653962 9.570952 9.312409 8.079206 8.112245 27 H 6.266549 7.291367 7.230364 6.127140 6.414209 28 H 6.622453 7.052012 6.349283 5.018153 4.705284 29 H 8.892821 9.365950 8.621820 7.250772 6.818201 30 H 11.886006 12.502392 11.842833 10.465512 10.070915 31 H 10.935298 11.536004 10.876750 9.505853 9.122930 32 H 10.739634 11.209152 10.426219 9.044520 8.543655 33 O 4.540915 5.333047 5.161587 4.128631 4.459604 34 H 5.236724 6.145399 6.078010 5.079756 5.423079 35 H 4.281666 4.744355 4.233528 3.032259 3.145003 36 O 5.094486 5.508047 5.026071 3.979833 4.020839 37 H 5.817733 6.347897 5.893998 4.774892 4.771695 16 17 18 19 20 16 H 0.000000 17 N 2.676977 0.000000 18 O 2.434842 1.245767 0.000000 19 O 3.916187 1.245832 2.177816 0.000000 20 H 4.315767 2.672741 3.911855 2.431675 0.000000 21 H 4.977708 4.583599 5.672143 4.766977 2.457797 22 H 4.687077 6.203061 6.727037 7.043650 5.533083 23 H 6.247645 6.524628 7.489605 6.866007 4.613603 24 C 8.182587 8.899482 9.761699 9.339143 7.136505 25 C 9.359381 10.232434 11.052802 10.707555 8.524762 26 H 10.198751 10.942443 11.802800 11.349279 9.118044 27 H 8.206392 8.622326 9.565784 8.940980 6.661551 28 H 7.013003 8.449238 9.022280 9.194730 7.448187 29 H 9.240665 10.781926 11.341307 11.526112 9.686019 30 H 12.502590 13.932120 14.561581 14.593862 12.576809 31 H 11.538705 12.960776 13.586751 13.628421 11.638307 32 H 11.004718 12.629945 13.164020 13.387725 11.527004 33 O 6.079038 6.657007 7.493506 7.124143 5.131788 34 H 7.014193 7.430481 8.323307 7.794424 5.692418 35 H 5.047601 6.128031 6.791927 6.821691 5.119776 36 O 5.744852 6.790788 7.406741 7.452882 5.850867 37 H 6.639977 7.659488 8.319658 8.275924 6.520781 21 22 23 24 25 21 H 0.000000 22 H 3.800311 0.000000 23 H 2.158023 3.072761 0.000000 24 C 4.701425 3.953724 2.577273 0.000000 25 C 6.094877 4.932981 3.969732 1.394659 0.000000 26 H 6.716522 5.907946 4.651896 2.166775 1.089876 27 H 4.275475 4.412939 2.317307 1.091138 2.147358 28 H 5.348848 2.503396 3.796881 3.395180 3.874934 29 H 7.427392 4.636992 5.525951 3.878865 3.419449 30 H 10.178881 7.877987 8.067569 5.647099 4.373985 31 H 9.264247 6.884585 7.194315 5.049542 4.031689 32 H 9.223817 6.472960 7.225874 5.050790 4.031966 33 O 3.056399 2.760258 2.081270 3.575498 4.742296 34 H 3.561158 3.610796 2.343580 3.457149 4.529883 35 H 3.277844 1.881594 2.538104 3.400630 4.476063 36 O 4.187216 3.095130 3.466032 3.754578 4.600005 37 H 4.620923 3.424259 3.462861 3.097655 3.771721 26 27 28 29 30 26 H 0.000000 27 H 2.483711 0.000000 28 H 4.964718 4.304201 0.000000 29 H 4.317320 4.969960 2.452724 0.000000 30 H 4.445902 6.521006 5.972895 3.634296 0.000000 31 H 4.470044 6.042610 4.670972 2.338339 1.791872 32 H 4.472426 6.046183 4.674215 2.343066 1.791821 33 O 5.657802 3.841980 2.842165 5.010997 8.126282 34 H 5.381924 3.704894 3.141996 4.992084 7.887546 35 H 5.222827 3.492100 3.730423 5.372081 8.009848 36 O 5.140307 3.717364 4.704268 5.886653 8.029844 37 H 4.244750 3.120182 4.510594 5.348365 7.199888 31 32 33 34 35 31 H 0.000000 32 H 1.797994 0.000000 33 O 6.864563 7.147251 0.000000 34 H 6.592128 7.095243 0.967175 0.000000 35 H 7.358096 6.784958 3.521929 4.219757 0.000000 36 O 7.675905 6.869764 4.789393 5.391631 1.359776 37 H 6.954884 6.148468 4.858963 5.322713 1.847054 36 37 36 O 0.000000 37 H 0.966604 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.986271 -0.985523 -0.460753 2 8 0 -6.255064 -0.118974 0.410780 3 6 0 -4.920793 0.066696 0.165313 4 6 0 -4.216611 -0.533082 -0.890096 5 6 0 -2.850240 -0.270688 -1.045667 6 6 0 -2.160054 0.581400 -0.174020 7 6 0 -0.674998 0.855791 -0.345794 8 6 0 0.176324 -0.373909 -0.088063 9 6 0 1.629259 -0.237617 -0.128511 10 6 0 2.312995 0.965901 0.205207 11 6 0 3.694954 1.032422 0.254680 12 6 0 4.458525 -0.114687 -0.033221 13 6 0 3.821274 -1.324480 -0.372172 14 6 0 2.439861 -1.373170 -0.416573 15 1 0 1.952261 -2.311573 -0.682964 16 1 0 4.419374 -2.203200 -0.600353 17 7 0 5.886925 -0.049626 0.011707 18 8 0 6.547191 -1.074861 -0.243005 19 8 0 6.435257 1.029701 0.305788 20 1 0 4.198483 1.961617 0.509311 21 1 0 1.743897 1.866653 0.427118 22 1 0 -0.162775 -1.221917 -0.698804 23 1 0 -0.402391 1.650078 0.367071 24 6 0 -2.885683 1.177685 0.869510 25 6 0 -4.246204 0.926686 1.045734 26 1 0 -4.801395 1.394978 1.858320 27 1 0 -2.378916 1.854362 1.559350 28 1 0 -2.320140 -0.740717 -1.874053 29 1 0 -4.712978 -1.199330 -1.591463 30 1 0 -8.013263 -0.987438 -0.084371 31 1 0 -6.973830 -0.610303 -1.494390 32 1 0 -6.582342 -2.007934 -0.433189 33 8 0 -0.396019 1.343102 -1.691426 34 1 0 -0.975308 2.098892 -1.860640 35 1 0 -0.098305 -0.753843 1.122500 36 8 0 -0.375738 -1.165344 2.388473 37 1 0 -1.299890 -0.912499 2.516282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0589382 0.0961755 0.0955514 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.6799298949 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.49D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999543 -0.030213 0.000126 0.000143 Ang= -3.46 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25369392. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1129. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1868 1174. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1129. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2053 207. Error on total polarization charges = 0.02726 SCF Done: E(RB3LYP) = -1012.24868396 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0062 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 0.000002631 0.000007639 0.000005674 2 8 -0.000005519 -0.000007986 0.000005338 3 6 -0.000002401 -0.000009522 0.000010637 4 6 0.000006070 0.000005139 -0.000011641 5 6 -0.000047043 -0.000013556 -0.000022556 6 6 -0.000010040 -0.000038060 -0.000046505 7 6 -0.000066345 -0.000054960 0.000105603 8 6 0.000156154 0.000148404 -0.000251181 9 6 -0.000153458 -0.000012971 -0.000029475 10 6 0.000024764 0.000082109 0.000013146 11 6 -0.000047138 -0.000007570 0.000025203 12 6 0.000081100 0.000017143 -0.000023221 13 6 -0.000020254 -0.000013141 -0.000010597 14 6 0.000026572 -0.000013244 -0.000008189 15 1 -0.000010658 -0.000002408 -0.000011482 16 1 -0.000017477 0.000001255 0.000020892 17 7 -0.000093146 -0.000003248 0.000007727 18 8 0.000086304 -0.000000809 -0.000044190 19 8 -0.000015637 -0.000002108 0.000002549 20 1 0.000005244 0.000008407 -0.000004593 21 1 -0.000010290 -0.000002462 -0.000043413 22 1 0.000010725 -0.000001981 -0.000005932 23 1 -0.000036379 -0.000010124 -0.000112633 24 6 -0.000023062 0.000103915 0.000017874 25 6 -0.000002320 -0.000005292 0.000018713 26 1 -0.000002251 0.000001650 0.000002062 27 1 -0.000001082 -0.000033736 0.000011362 28 1 0.000031367 0.000018345 -0.000022814 29 1 0.000010758 -0.000001283 0.000019215 30 1 -0.000001948 0.000005053 -0.000000066 31 1 -0.000003591 0.000007562 -0.000008975 32 1 -0.000004337 -0.000013829 -0.000006395 33 8 0.000155577 0.000007293 -0.000062076 34 1 -0.000026469 0.000042601 0.000047510 35 1 0.000226382 -0.000128048 0.000223416 36 8 -0.000181223 0.000050930 0.000088913 37 1 -0.000041581 -0.000131104 0.000100100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251181 RMS 0.000063952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000449802 RMS 0.000063225 Search for a saddle point. Step number 71 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06053 0.00073 0.00162 0.00342 0.00408 Eigenvalues --- 0.00457 0.00483 0.00625 0.01363 0.01478 Eigenvalues --- 0.01664 0.01704 0.01749 0.01800 0.01828 Eigenvalues --- 0.01996 0.02010 0.02078 0.02151 0.02287 Eigenvalues --- 0.02292 0.02395 0.02441 0.02517 0.02725 Eigenvalues --- 0.02792 0.02812 0.02864 0.03222 0.04158 Eigenvalues --- 0.04347 0.04948 0.05365 0.06433 0.06673 Eigenvalues --- 0.07611 0.07899 0.08309 0.08406 0.09706 Eigenvalues --- 0.10786 0.10796 0.11081 0.11346 0.11410 Eigenvalues --- 0.11734 0.11762 0.12366 0.12457 0.12556 Eigenvalues --- 0.12908 0.15105 0.16043 0.16910 0.17319 Eigenvalues --- 0.17814 0.18080 0.18128 0.18416 0.18846 Eigenvalues --- 0.19425 0.19796 0.21045 0.21765 0.21896 Eigenvalues --- 0.22147 0.24121 0.25581 0.27980 0.29321 Eigenvalues --- 0.32086 0.32680 0.32998 0.33155 0.33925 Eigenvalues --- 0.34061 0.34290 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36518 Eigenvalues --- 0.36714 0.36787 0.37434 0.39417 0.40391 Eigenvalues --- 0.41132 0.41963 0.44202 0.44873 0.45263 Eigenvalues --- 0.45917 0.46421 0.49085 0.49881 0.50532 Eigenvalues --- 0.51794 0.52328 0.52350 0.52581 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 A30 1 0.82475 -0.52352 0.05828 -0.05336 0.05210 D44 D33 D39 D38 D32 1 0.04956 0.04875 0.04869 -0.04799 -0.04792 RFO step: Lambda0=1.637962693D-09 Lambda=-1.87313421D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01660440 RMS(Int)= 0.00017073 Iteration 2 RMS(Cart)= 0.00020808 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70247 0.00001 0.00000 -0.00002 -0.00002 2.70244 R2 2.06697 0.00000 0.00000 0.00001 0.00001 2.06698 R3 2.07814 0.00001 0.00000 0.00004 0.00004 2.07818 R4 2.07805 0.00001 0.00000 0.00004 0.00004 2.07808 R5 2.58762 0.00001 0.00000 0.00006 0.00006 2.58767 R6 2.65202 0.00002 0.00000 -0.00001 -0.00001 2.65200 R7 2.65222 0.00002 0.00000 0.00008 0.00008 2.65230 R8 2.64563 -0.00001 0.00000 0.00005 0.00005 2.64569 R9 2.05466 -0.00002 0.00000 -0.00004 -0.00004 2.05463 R10 2.64709 0.00001 0.00000 -0.00003 -0.00003 2.64706 R11 2.05985 0.00003 0.00000 0.00007 0.00007 2.05992 R12 2.87225 0.00004 0.00000 -0.00000 -0.00000 2.87225 R13 2.65306 0.00006 0.00000 0.00015 0.00015 2.65321 R14 2.86799 0.00004 0.00000 0.00030 0.00030 2.86829 R15 2.08160 -0.00009 0.00000 -0.00023 -0.00023 2.08137 R16 2.75539 0.00008 0.00000 0.00048 0.00048 2.75588 R17 2.75876 -0.00014 0.00000 -0.00017 -0.00017 2.75860 R18 2.07622 0.00000 0.00000 0.00004 0.00004 2.07625 R19 2.45318 0.00045 0.00000 0.00250 0.00250 2.45568 R20 2.69067 0.00002 0.00000 0.00008 0.00008 2.69075 R21 2.69214 0.00002 0.00000 -0.00002 -0.00002 2.69211 R22 2.61622 -0.00002 0.00000 -0.00009 -0.00009 2.61613 R23 2.05665 -0.00001 0.00000 -0.00009 -0.00009 2.05657 R24 2.66028 0.00004 0.00000 0.00014 0.00014 2.66043 R25 2.05432 0.00001 0.00000 0.00002 0.00002 2.05433 R26 2.66215 0.00003 0.00000 0.00002 0.00002 2.66217 R27 2.70342 -0.00002 0.00000 -0.00011 -0.00011 2.70331 R28 2.61346 -0.00000 0.00000 0.00002 0.00002 2.61348 R29 2.05445 -0.00002 0.00000 -0.00003 -0.00003 2.05442 R30 2.06086 0.00001 0.00000 0.00003 0.00003 2.06089 R31 2.35416 0.00007 0.00000 0.00009 0.00009 2.35425 R32 2.35428 -0.00001 0.00000 -0.00000 -0.00000 2.35428 R33 3.93303 -0.00002 0.00000 -0.00082 -0.00082 3.93221 R34 2.63552 0.00001 0.00000 -0.00005 -0.00005 2.63547 R35 2.06195 -0.00001 0.00000 -0.00005 -0.00005 2.06190 R36 2.05957 0.00000 0.00000 0.00001 0.00001 2.05958 R37 1.82770 0.00005 0.00000 0.00010 0.00010 1.82779 R38 2.56960 0.00024 0.00000 0.00109 0.00109 2.57070 R39 1.82662 0.00003 0.00000 0.00003 0.00003 1.82664 A1 1.84567 -0.00001 0.00000 -0.00002 -0.00002 1.84565 A2 1.93937 -0.00001 0.00000 -0.00010 -0.00010 1.93927 A3 1.93937 0.00002 0.00000 0.00020 0.00020 1.93957 A4 1.91203 -0.00001 0.00000 -0.00001 -0.00001 1.91203 A5 1.91202 -0.00000 0.00000 -0.00005 -0.00005 1.91196 A6 1.91414 -0.00000 0.00000 -0.00001 -0.00001 1.91413 A7 2.06137 0.00001 0.00000 0.00002 0.00002 2.06139 A8 2.17220 -0.00001 0.00000 -0.00001 -0.00001 2.17219 A9 2.02526 0.00000 0.00000 -0.00003 -0.00003 2.02523 A10 2.08571 0.00001 0.00000 0.00004 0.00004 2.08575 A11 2.08654 0.00001 0.00000 0.00000 0.00000 2.08654 A12 2.11523 -0.00001 0.00000 -0.00002 -0.00002 2.11521 A13 2.08142 -0.00001 0.00000 0.00002 0.00002 2.08143 A14 2.12438 -0.00001 0.00000 -0.00006 -0.00006 2.12432 A15 2.06947 0.00003 0.00000 0.00041 0.00041 2.06989 A16 2.08930 -0.00002 0.00000 -0.00036 -0.00036 2.08895 A17 2.11870 -0.00001 0.00000 -0.00007 -0.00007 2.11863 A18 2.05580 0.00001 0.00000 0.00010 0.00010 2.05590 A19 2.10868 0.00000 0.00000 -0.00002 -0.00002 2.10866 A20 1.96341 0.00020 0.00000 0.00082 0.00082 1.96422 A21 1.87427 -0.00003 0.00000 0.00013 0.00013 1.87440 A22 1.93005 -0.00003 0.00000 -0.00001 -0.00001 1.93004 A23 1.91296 -0.00004 0.00000 0.00001 0.00001 1.91297 A24 1.89673 -0.00010 0.00000 -0.00024 -0.00024 1.89649 A25 2.06909 -0.00022 0.00000 -0.00149 -0.00149 2.06760 A26 1.93677 0.00010 0.00000 0.00018 0.00018 1.93695 A27 1.85129 0.00006 0.00000 0.00147 0.00147 1.85276 A28 1.94317 0.00000 0.00000 -0.00033 -0.00033 1.94284 A29 1.83766 0.00012 0.00000 0.00048 0.00048 1.83814 A30 1.79998 -0.00003 0.00000 0.00005 0.00005 1.80003 A31 2.15357 -0.00002 0.00000 -0.00023 -0.00023 2.15334 A32 2.09149 0.00002 0.00000 0.00027 0.00027 2.09175 A33 2.03522 0.00001 0.00000 0.00008 0.00008 2.03530 A34 2.12743 -0.00001 0.00000 -0.00009 -0.00009 2.12735 A35 2.09009 -0.00002 0.00000 -0.00024 -0.00024 2.08984 A36 2.06566 0.00003 0.00000 0.00033 0.00033 2.06599 A37 2.08859 0.00002 0.00000 0.00006 0.00006 2.08865 A38 2.10807 -0.00001 0.00000 0.00002 0.00002 2.10809 A39 2.08651 -0.00001 0.00000 -0.00009 -0.00009 2.08643 A40 2.09858 -0.00001 0.00000 -0.00003 -0.00003 2.09854 A41 2.09219 -0.00005 0.00000 -0.00013 -0.00013 2.09207 A42 2.09240 0.00006 0.00000 0.00016 0.00016 2.09256 A43 2.08265 0.00000 0.00000 -0.00000 -0.00000 2.08265 A44 2.08950 0.00001 0.00000 0.00007 0.00007 2.08956 A45 2.11102 -0.00001 0.00000 -0.00006 -0.00006 2.11095 A46 2.13388 -0.00000 0.00000 -0.00002 -0.00002 2.13386 A47 2.07244 -0.00001 0.00000 -0.00004 -0.00004 2.07240 A48 2.07686 0.00001 0.00000 0.00006 0.00006 2.07692 A49 2.07756 0.00010 0.00000 0.00028 0.00028 2.07783 A50 2.07862 -0.00007 0.00000 -0.00016 -0.00016 2.07846 A51 2.12701 -0.00004 0.00000 -0.00012 -0.00012 2.12689 A52 2.11962 -0.00001 0.00000 -0.00008 -0.00008 2.11953 A53 2.08664 0.00001 0.00000 0.00007 0.00007 2.08672 A54 2.07693 -0.00000 0.00000 0.00001 0.00001 2.07694 A55 2.09428 -0.00001 0.00000 0.00001 0.00001 2.09429 A56 2.07846 0.00000 0.00000 -0.00001 -0.00001 2.07845 A57 2.11043 0.00000 0.00000 0.00000 0.00000 2.11043 A58 1.88392 -0.00004 0.00000 -0.00065 -0.00065 1.88327 A59 1.62678 -0.00003 0.00000 -0.00238 -0.00238 1.62440 A60 1.81214 0.00028 0.00000 0.00620 0.00620 1.81834 A61 3.14826 -0.00021 0.00000 0.00009 0.00009 3.14835 A62 3.13094 -0.00002 0.00000 -0.00109 -0.00109 3.12985 D1 3.14049 0.00001 0.00000 0.00236 0.00236 -3.14034 D2 -1.06936 -0.00001 0.00000 0.00229 0.00229 -1.06707 D3 1.06716 0.00000 0.00000 0.00234 0.00234 1.06950 D4 0.00408 -0.00003 0.00000 -0.00390 -0.00390 0.00017 D5 3.14006 -0.00005 0.00000 -0.00397 -0.00397 3.13610 D6 3.14156 -0.00002 0.00000 -0.00045 -0.00045 3.14111 D7 0.00019 -0.00001 0.00000 -0.00033 -0.00033 -0.00014 D8 0.00575 -0.00000 0.00000 -0.00038 -0.00038 0.00537 D9 -3.13562 0.00000 0.00000 -0.00026 -0.00026 -3.13588 D10 -3.13826 0.00003 0.00000 0.00068 0.00068 -3.13758 D11 -0.00303 0.00002 0.00000 0.00027 0.00027 -0.00276 D12 -0.00198 0.00001 0.00000 0.00062 0.00062 -0.00136 D13 3.13326 -0.00000 0.00000 0.00021 0.00021 3.13347 D14 -0.00221 -0.00001 0.00000 -0.00003 -0.00003 -0.00224 D15 -3.13588 0.00002 0.00000 0.00068 0.00068 -3.13520 D16 3.13916 -0.00001 0.00000 -0.00015 -0.00015 3.13901 D17 0.00549 0.00001 0.00000 0.00056 0.00056 0.00605 D18 3.13634 0.00004 0.00000 0.00136 0.00136 3.13770 D19 -0.00501 0.00000 0.00000 0.00020 0.00020 -0.00482 D20 -0.01327 0.00001 0.00000 0.00065 0.00065 -0.01262 D21 3.12857 -0.00002 0.00000 -0.00051 -0.00051 3.12805 D22 -1.16667 -0.00002 0.00000 -0.00740 -0.00740 -1.17407 D23 3.01027 -0.00008 0.00000 -0.00800 -0.00800 3.00227 D24 0.95768 -0.00003 0.00000 -0.00714 -0.00714 0.95054 D25 1.97467 0.00001 0.00000 -0.00620 -0.00620 1.96847 D26 -0.13157 -0.00004 0.00000 -0.00680 -0.00680 -0.13838 D27 -2.18416 0.00000 0.00000 -0.00595 -0.00595 -2.19011 D28 0.00889 0.00001 0.00000 0.00005 0.00005 0.00894 D29 -3.13087 -0.00001 0.00000 -0.00078 -0.00078 -3.13165 D30 -3.13246 -0.00002 0.00000 -0.00111 -0.00111 -3.13357 D31 0.01097 -0.00004 0.00000 -0.00194 -0.00194 0.00903 D32 -3.07094 -0.00012 0.00000 -0.01179 -0.01179 -3.08273 D33 0.93112 -0.00001 0.00000 -0.01004 -0.01004 0.92108 D34 -1.01180 -0.00006 0.00000 -0.01096 -0.01096 -1.02276 D35 -0.98708 -0.00006 0.00000 -0.01109 -0.01109 -0.99817 D36 3.01498 0.00005 0.00000 -0.00935 -0.00935 3.00564 D37 1.07206 0.00001 0.00000 -0.01026 -0.01026 1.06180 D38 1.06906 -0.00015 0.00000 -0.01216 -0.01216 1.05691 D39 -1.21206 -0.00004 0.00000 -0.01041 -0.01041 -1.22247 D40 3.12820 -0.00009 0.00000 -0.01132 -0.01132 3.11688 D41 0.92972 -0.00006 0.00000 0.00364 0.00364 0.93335 D42 3.09289 0.00011 0.00000 0.00449 0.00449 3.09738 D43 0.51376 0.00000 0.00000 -0.00049 -0.00049 0.51328 D44 -2.71253 0.00005 0.00000 0.00128 0.00128 -2.71126 D45 2.79200 -0.00007 0.00000 -0.00201 -0.00201 2.78998 D46 -0.43430 -0.00002 0.00000 -0.00025 -0.00025 -0.43455 D47 -1.55252 -0.00004 0.00000 -0.00185 -0.00185 -1.55436 D48 1.50437 0.00002 0.00000 -0.00008 -0.00008 1.50429 D49 0.54622 0.00010 0.00000 0.05167 0.05167 0.59789 D50 2.75508 -0.00002 0.00000 0.05123 0.05123 2.80631 D51 -1.49208 0.00003 0.00000 0.05086 0.05086 -1.44122 D52 3.05426 0.00005 0.00000 0.00194 0.00194 3.05620 D53 -0.09031 0.00002 0.00000 0.00075 0.00075 -0.08955 D54 -0.00515 0.00000 0.00000 0.00022 0.00022 -0.00493 D55 3.13347 -0.00003 0.00000 -0.00097 -0.00097 3.13250 D56 -3.05757 -0.00006 0.00000 -0.00242 -0.00242 -3.05999 D57 0.08619 -0.00003 0.00000 -0.00163 -0.00163 0.08456 D58 0.00493 -0.00001 0.00000 -0.00079 -0.00079 0.00414 D59 -3.13450 0.00002 0.00000 0.00000 0.00000 -3.13449 D60 0.00197 0.00002 0.00000 0.00061 0.00061 0.00258 D61 3.13905 -0.00002 0.00000 -0.00053 -0.00053 3.13851 D62 -3.13669 0.00004 0.00000 0.00179 0.00179 -3.13490 D63 0.00039 0.00001 0.00000 0.00065 0.00065 0.00103 D64 0.00172 -0.00002 0.00000 -0.00093 -0.00093 0.00079 D65 3.13752 -0.00003 0.00000 -0.00134 -0.00134 3.13618 D66 -3.13541 0.00001 0.00000 0.00020 0.00020 -3.13521 D67 0.00039 -0.00000 0.00000 -0.00021 -0.00021 0.00018 D68 -0.00195 0.00002 0.00000 0.00038 0.00038 -0.00157 D69 3.13345 0.00001 0.00000 0.00054 0.00054 3.13399 D70 -3.13775 0.00003 0.00000 0.00079 0.00079 -3.13696 D71 -0.00236 0.00002 0.00000 0.00096 0.00096 -0.00140 D72 3.13890 0.00005 0.00000 0.00383 0.00383 -3.14045 D73 -0.00127 0.00001 0.00000 0.00355 0.00355 0.00228 D74 -0.00846 0.00004 0.00000 0.00342 0.00342 -0.00504 D75 3.13456 0.00000 0.00000 0.00314 0.00314 3.13770 D76 -0.00150 0.00000 0.00000 0.00050 0.00050 -0.00100 D77 3.13792 -0.00002 0.00000 -0.00030 -0.00030 3.13762 D78 -3.13682 0.00001 0.00000 0.00033 0.00033 -3.13649 D79 0.00260 -0.00001 0.00000 -0.00046 -0.00046 0.00214 D80 -2.11379 0.00002 0.00000 -0.00306 -0.00306 -2.11684 D81 -0.00551 -0.00002 0.00000 -0.00046 -0.00046 -0.00596 D82 -3.14062 -0.00000 0.00000 -0.00004 -0.00004 -3.14066 D83 3.13426 0.00000 0.00000 0.00037 0.00037 3.13463 D84 -0.00086 0.00002 0.00000 0.00079 0.00079 -0.00007 Item Value Threshold Converged? Maximum Force 0.000450 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.065534 0.001800 NO RMS Displacement 0.016644 0.001200 NO Predicted change in Energy=-9.454438D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977572 -0.999173 -0.686870 2 8 0 -6.257243 -0.360104 0.370401 3 6 0 -4.927280 -0.096992 0.177898 4 6 0 -4.216615 -0.411740 -0.990589 5 6 0 -2.855693 -0.094823 -1.077533 6 6 0 -2.177492 0.534380 -0.025734 7 6 0 -0.698610 0.870556 -0.126140 8 6 0 0.178387 -0.367723 -0.163090 9 6 0 1.627605 -0.193561 -0.183380 10 6 0 2.291467 0.917421 0.410290 11 6 0 3.672320 1.002860 0.460320 12 6 0 4.454861 -0.029752 -0.090450 13 6 0 3.837459 -1.144685 -0.690731 14 6 0 2.456808 -1.214262 -0.731187 15 1 0 1.984487 -2.077982 -1.200500 16 1 0 4.449840 -1.933879 -1.119757 17 7 0 5.882072 0.057400 -0.046971 18 8 0 6.559742 -0.864407 -0.540007 19 8 0 6.412216 1.052057 0.483786 20 1 0 4.160563 1.860903 0.915491 21 1 0 1.707220 1.730513 0.836799 22 1 0 -0.151723 -1.060219 -0.949622 23 1 0 -0.439253 1.481005 0.753180 24 6 0 -2.909537 0.848066 1.130544 25 6 0 -4.264609 0.537059 1.240328 26 1 0 -4.824911 0.785273 2.141603 27 1 0 -2.412098 1.346887 1.963764 28 1 0 -2.320267 -0.340822 -1.994615 29 1 0 -4.703796 -0.898022 -1.832208 30 1 0 -8.003359 -1.108690 -0.323334 31 1 0 -6.973746 -0.382957 -1.597728 32 1 0 -6.558145 -1.991101 -0.909233 33 8 0 -0.433484 1.665901 -1.319416 34 1 0 -1.025866 2.430360 -1.304892 35 1 0 -0.073457 -1.021939 0.931099 36 8 0 -0.326326 -1.720540 2.070650 37 1 0 -1.265444 -1.566126 2.239662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430072 0.000000 3 C 2.401135 1.369338 0.000000 4 C 2.839051 2.453391 1.403380 0.000000 5 C 4.237965 3.706404 2.422309 1.400036 0.000000 6 C 5.082289 4.195402 2.828681 2.446244 1.400762 7 C 6.575384 5.714847 4.348590 3.842904 2.547570 8 C 7.202834 6.457709 5.124198 4.472441 3.180617 9 C 8.657458 7.906025 6.565543 5.903735 4.572660 10 C 9.528493 8.643732 7.293377 6.788538 5.452661 11 C 10.896989 10.023072 8.674246 8.145030 6.795944 12 C 11.488952 10.727101 9.386219 8.726434 7.377179 13 C 10.816011 10.180599 8.869771 8.092912 6.786024 14 C 9.436935 8.824838 7.523263 6.726507 5.440199 15 H 9.041357 8.564167 7.320985 6.424491 5.232149 16 H 11.473744 10.924238 9.643052 8.800058 7.533573 17 N 12.918834 12.153662 10.812794 10.153521 8.799647 18 O 13.538782 12.859171 11.534990 10.795268 9.462115 19 O 13.596485 12.748422 11.401669 10.829983 9.468220 20 H 11.610584 10.665866 9.325572 8.886797 7.551481 21 H 9.230296 8.247477 6.913069 6.558995 5.274154 22 H 6.831177 6.285698 5.000505 4.116497 2.873988 23 H 7.139653 6.114345 4.792015 4.570741 3.416713 24 C 4.823297 3.639317 2.423212 2.791911 2.401571 25 C 3.665279 2.352077 1.403536 2.424772 2.785103 26 H 3.977242 2.549631 2.155228 3.407857 3.874948 27 H 5.776973 4.498641 3.405913 3.882944 3.394818 28 H 4.882019 4.592761 3.402320 2.146912 1.090062 29 H 2.547957 2.748461 2.175343 1.087261 2.151777 30 H 1.093797 2.022516 3.276741 3.907736 5.300491 31 H 1.099727 2.094619 2.724454 2.823335 4.160767 32 H 1.099675 2.094793 2.725660 2.825556 4.163213 33 O 7.094211 6.393462 5.054102 4.328603 3.004290 34 H 6.896843 6.161217 4.879263 4.284529 3.126741 35 H 7.091202 6.244327 4.998243 4.607709 3.554572 36 O 7.236253 6.318023 5.233278 5.120399 4.353356 37 H 6.443169 5.465042 4.451771 4.525101 3.961995 6 7 8 9 10 6 C 0.000000 7 C 1.519930 0.000000 8 C 2.526424 1.517835 0.000000 9 C 3.877307 2.558690 1.459786 0.000000 10 C 4.506487 3.038176 2.538792 1.423882 0.000000 11 C 5.888634 4.412082 3.804564 2.454920 1.384398 12 C 6.656616 5.231643 4.290423 2.833522 2.414157 13 C 6.280216 4.995587 3.777683 2.458760 2.802610 14 C 5.003213 3.830040 2.496109 1.424605 2.423712 15 H 5.052383 4.128818 2.695033 2.170931 3.414868 16 H 7.156166 5.946316 4.649018 3.445362 3.889670 17 N 8.073694 6.631204 5.720685 4.264046 3.720373 18 O 8.863427 7.474294 6.411744 4.990311 4.721881 19 O 8.620364 7.139244 6.426107 4.988906 4.123603 20 H 6.543433 5.067282 4.689120 3.441544 2.153813 21 H 4.155199 2.730347 2.782032 2.179258 1.088288 22 H 2.738623 2.169125 1.098706 2.122317 3.424850 23 H 2.127035 1.101416 2.153794 2.820145 2.809276 24 C 1.404019 2.543218 3.561868 4.837048 5.251096 25 C 2.441102 3.833380 4.746412 6.105647 6.619348 26 H 3.430616 4.709171 5.627966 6.928103 7.325144 27 H 2.161784 2.744199 3.764838 4.827256 4.972046 28 H 2.159364 2.754706 3.098141 4.346026 5.351152 29 H 3.420137 4.698941 5.186799 6.580390 7.566923 30 H 6.060444 7.570711 8.216793 9.675356 10.517926 31 H 5.129984 6.566141 7.294616 8.718916 9.569080 32 H 5.133103 6.567836 6.969430 8.412164 9.408309 33 O 2.448574 1.458347 2.418079 2.999377 3.313225 34 H 2.560707 1.982307 3.253184 3.896621 4.029334 35 H 2.786507 2.256126 1.299490 2.195879 3.102454 36 O 3.592535 3.417347 2.659783 3.351144 4.070439 37 H 3.221176 3.443216 3.048612 4.015569 4.708102 11 12 13 14 15 11 C 0.000000 12 C 1.407837 0.000000 13 C 2.442159 1.408758 0.000000 14 C 2.795136 2.409528 1.382996 0.000000 15 H 3.885703 3.395616 2.136449 1.090576 0.000000 16 H 3.424269 2.164533 1.087153 2.154301 2.470881 17 N 2.456470 1.430531 2.457617 3.717219 4.591477 18 O 3.581138 2.308523 2.740821 4.122259 4.779328 19 O 2.740438 2.308960 3.582532 4.717797 5.677918 20 H 1.087107 2.161736 3.423143 3.882135 4.972680 21 H 2.129045 3.392322 3.890762 3.419380 4.328059 22 H 4.568099 4.797985 3.998466 2.622189 2.379532 23 H 4.149629 5.190997 5.222011 4.225515 4.728401 24 C 6.617703 7.516365 7.267053 6.042921 6.160113 25 C 7.988756 8.838631 8.497103 7.220210 7.200506 26 H 8.664697 9.579169 9.315767 8.079263 8.107760 27 H 6.276849 7.298633 7.232651 6.126050 6.408764 28 H 6.613870 7.044499 6.345384 5.017927 4.709485 29 H 8.889789 9.363152 8.620723 7.251655 6.820886 30 H 11.890931 12.507022 11.846572 10.468648 10.073034 31 H 10.931367 11.532984 10.875893 9.506698 9.125834 32 H 10.747180 11.216220 10.432294 9.050114 8.548037 33 O 4.523793 5.318036 5.151271 4.122516 4.458406 34 H 5.217919 6.129061 6.067131 5.073600 5.422017 35 H 4.283957 4.746963 4.235642 3.033549 3.145485 36 O 5.098945 5.512610 5.029309 3.981513 4.020951 37 H 5.843565 6.364884 5.899528 4.775448 4.760122 16 17 18 19 20 16 H 0.000000 17 N 2.677192 0.000000 18 O 2.435481 1.245813 0.000000 19 O 3.916387 1.245831 2.177786 0.000000 20 H 4.315819 2.672555 3.911759 2.431161 0.000000 21 H 4.977735 4.583639 5.672405 4.766750 2.458066 22 H 4.686855 6.202462 6.726804 7.042845 5.532397 23 H 6.250805 6.528863 7.493947 6.870168 4.618331 24 C 8.183123 8.905284 9.766809 9.346389 7.145516 25 C 9.360404 10.239255 11.058946 10.715977 8.534729 26 H 10.200552 10.952586 11.811977 11.361890 9.132309 27 H 8.207175 8.631286 9.573537 8.952417 6.675550 28 H 7.009819 8.439803 9.013578 9.183618 7.437572 29 H 9.239569 10.777779 11.337469 11.520953 9.681859 30 H 12.505895 13.937050 14.566762 14.598941 12.582297 31 H 11.538290 12.956498 13.583294 13.622627 11.632886 32 H 11.010147 12.637202 13.171361 13.395207 11.535089 33 O 6.070019 6.640229 7.477643 7.105769 5.112544 34 H 7.004585 7.411674 8.305540 7.773298 5.670400 35 H 5.049541 6.131062 6.796198 6.823892 5.122299 36 O 5.747693 6.796294 7.413935 7.457438 5.856049 37 H 6.639684 7.677989 8.333817 8.299665 6.552825 21 22 23 24 25 21 H 0.000000 22 H 3.799362 0.000000 23 H 2.162544 3.072463 0.000000 24 C 4.709506 3.946414 2.577851 0.000000 25 C 6.103270 4.925750 3.970100 1.394632 0.000000 26 H 6.727906 5.899169 4.652500 2.166758 1.089883 27 H 4.287890 4.403552 2.318538 1.091111 2.147318 28 H 5.341159 2.512395 3.795740 3.395189 3.875048 29 H 7.425222 4.639681 5.525425 3.878928 3.419477 30 H 10.183434 7.876724 8.067286 5.647095 4.373990 31 H 9.260284 6.886126 7.190322 5.047443 4.029941 32 H 9.231213 6.473826 7.229106 5.053108 4.033921 33 O 3.039087 2.765478 2.080835 3.577988 4.743848 34 H 3.542088 3.615865 2.341164 3.461678 4.533452 35 H 3.279587 1.882738 2.535782 3.402947 4.482394 36 O 4.191356 3.096539 3.463867 3.762249 4.614787 37 H 4.655382 3.415823 3.489589 3.124341 3.796979 26 27 28 29 30 26 H 0.000000 27 H 2.483687 0.000000 28 H 4.964839 4.304132 0.000000 29 H 4.317328 4.970000 2.453173 0.000000 30 H 4.445846 6.520957 5.973302 3.634308 0.000000 31 H 4.468204 6.040300 4.670564 2.339433 1.791890 32 H 4.474366 6.048635 4.675584 2.342075 1.791806 33 O 5.660282 3.846551 2.835980 5.007217 8.123641 34 H 5.386778 3.712097 3.135384 4.988321 7.885032 35 H 5.225672 3.485251 3.751250 5.393632 8.028978 36 O 5.149893 3.710927 4.733477 5.922084 8.064884 37 H 4.267142 3.142703 4.532452 5.371103 7.223413 31 32 33 34 35 31 H 0.000000 32 H 1.798020 0.000000 33 O 6.859323 7.145166 0.000000 34 H 6.586181 7.093093 0.967225 0.000000 35 H 7.376805 6.810086 3.524049 4.221979 0.000000 36 O 7.709366 6.912921 4.792913 5.395703 1.360354 37 H 6.979267 6.173235 4.879057 5.347257 1.851839 36 37 36 O 0.000000 37 H 0.966618 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989338 -0.972876 -0.493148 2 8 0 -6.259869 -0.120662 0.393819 3 6 0 -4.923978 0.064893 0.157065 4 6 0 -4.215581 -0.525385 -0.900867 5 6 0 -2.848020 -0.263675 -1.047104 6 6 0 -2.160853 0.578495 -0.163539 7 6 0 -0.674904 0.853532 -0.326317 8 6 0 0.176190 -0.376497 -0.068456 9 6 0 1.628794 -0.239936 -0.116086 10 6 0 2.313429 0.965141 0.210263 11 6 0 3.695564 1.032998 0.250976 12 6 0 4.458478 -0.114018 -0.039401 13 6 0 3.820236 -1.325371 -0.370871 14 6 0 2.438597 -1.375588 -0.405936 15 1 0 1.950146 -2.315110 -0.666838 16 1 0 4.417644 -2.204150 -0.600546 17 7 0 5.887022 -0.046910 -0.005062 18 8 0 6.547181 -1.070757 -0.265789 19 8 0 6.435781 1.033061 0.285836 20 1 0 4.199869 1.963417 0.499569 21 1 0 1.744657 1.866036 0.432203 22 1 0 -0.165297 -1.225622 -0.676345 23 1 0 -0.406222 1.645693 0.390208 24 6 0 -2.890601 1.165330 0.882578 25 6 0 -4.252278 0.914540 1.049719 26 1 0 -4.810714 1.375363 1.864358 27 1 0 -2.386043 1.833624 1.582099 28 1 0 -2.314347 -0.725516 -1.877845 29 1 0 -4.709590 -1.183623 -1.611371 30 1 0 -8.018568 -0.975373 -0.122918 31 1 0 -6.969173 -0.584295 -1.521738 32 1 0 -6.589861 -1.997291 -0.476539 33 8 0 -0.388681 1.345935 -1.668848 34 1 0 -0.965029 2.104373 -1.836537 35 1 0 -0.093430 -0.754808 1.145158 36 8 0 -0.365175 -1.165778 2.413157 37 1 0 -1.301503 -0.958242 2.533856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0582314 0.0961070 0.0955212 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4280147242 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.002163 0.000015 -0.000012 Ang= -0.25 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2200. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1373 940. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2756. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2817 2628. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869145 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0062 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 -0.000000083 -0.000001453 -0.000000018 2 8 -0.000002346 -0.000004387 0.000000750 3 6 0.000004956 -0.000001518 0.000005250 4 6 0.000001361 -0.000001503 -0.000001413 5 6 -0.000002141 -0.000008368 0.000002605 6 6 -0.000005181 0.000003710 -0.000007967 7 6 0.000015609 -0.000001533 0.000009893 8 6 0.000009693 -0.000010220 0.000012245 9 6 -0.000010396 -0.000008096 -0.000004730 10 6 0.000001555 0.000004399 -0.000008398 11 6 -0.000001911 0.000001094 -0.000003187 12 6 0.000002789 0.000001224 0.000000788 13 6 -0.000000451 0.000001120 -0.000000499 14 6 0.000001640 0.000002768 -0.000000833 15 1 -0.000000880 -0.000001502 0.000003280 16 1 -0.000000162 -0.000000261 0.000002341 17 7 -0.000002021 0.000003038 -0.000000526 18 8 0.000005144 0.000003686 -0.000001824 19 8 -0.000005144 -0.000002430 -0.000000201 20 1 0.000000704 0.000000716 -0.000001966 21 1 -0.000000822 0.000001608 -0.000002488 22 1 -0.000005113 -0.000000864 0.000004697 23 1 -0.000002927 0.000001161 -0.000009229 24 6 0.000015670 -0.000012076 -0.000000110 25 6 -0.000006920 0.000000024 -0.000002855 26 1 -0.000001367 0.000002891 -0.000000340 27 1 -0.000000078 0.000001302 -0.000002321 28 1 0.000001858 0.000001742 -0.000007822 29 1 0.000000952 0.000000620 0.000004436 30 1 0.000000055 -0.000000699 0.000000804 31 1 0.000001271 -0.000001228 -0.000001364 32 1 -0.000002816 -0.000002438 -0.000000369 33 8 -0.000000284 -0.000005726 0.000019956 34 1 0.000001988 0.000006893 -0.000006156 35 1 0.000001037 -0.000027834 0.000000304 36 8 -0.000026469 0.000039514 0.000016486 37 1 0.000011229 0.000014623 -0.000019218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039514 RMS 0.000007753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113031 RMS 0.000016177 Search for a saddle point. Step number 72 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06048 0.00025 0.00084 0.00272 0.00374 Eigenvalues --- 0.00433 0.00508 0.00620 0.01364 0.01476 Eigenvalues --- 0.01665 0.01704 0.01750 0.01800 0.01828 Eigenvalues --- 0.01996 0.02010 0.02079 0.02151 0.02281 Eigenvalues --- 0.02294 0.02395 0.02437 0.02532 0.02729 Eigenvalues --- 0.02792 0.02811 0.02866 0.03222 0.04219 Eigenvalues --- 0.04417 0.04915 0.05378 0.06437 0.06696 Eigenvalues --- 0.07620 0.07886 0.08309 0.08406 0.09706 Eigenvalues --- 0.10786 0.10796 0.11081 0.11346 0.11409 Eigenvalues --- 0.11734 0.11763 0.12360 0.12457 0.12556 Eigenvalues --- 0.12889 0.15110 0.16041 0.16908 0.17320 Eigenvalues --- 0.17816 0.18080 0.18129 0.18417 0.18846 Eigenvalues --- 0.19426 0.19796 0.21050 0.21777 0.21906 Eigenvalues --- 0.22152 0.24110 0.25582 0.27980 0.29323 Eigenvalues --- 0.32085 0.32680 0.32997 0.33155 0.33922 Eigenvalues --- 0.34067 0.34293 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36516 Eigenvalues --- 0.36714 0.36787 0.37437 0.39417 0.40390 Eigenvalues --- 0.41127 0.41964 0.44202 0.44874 0.45259 Eigenvalues --- 0.45918 0.46421 0.49085 0.49883 0.50535 Eigenvalues --- 0.51794 0.52328 0.52348 0.52581 0.68031 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 A30 1 0.82438 -0.52339 0.06002 -0.05647 0.05309 D44 D38 D32 R16 R17 1 0.05152 -0.05126 -0.05084 -0.04778 0.04654 RFO step: Lambda0=5.214527751D-09 Lambda=-4.29597939D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03244504 RMS(Int)= 0.00016411 Iteration 2 RMS(Cart)= 0.00036792 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00000 0.00000 0.00007 0.00007 2.70251 R2 2.06698 -0.00000 0.00000 -0.00001 -0.00001 2.06696 R3 2.07818 0.00000 0.00000 -0.00001 -0.00001 2.07817 R4 2.07808 0.00000 0.00000 -0.00004 -0.00004 2.07804 R5 2.58767 0.00000 0.00000 -0.00005 -0.00005 2.58762 R6 2.65200 -0.00000 0.00000 0.00010 0.00010 2.65210 R7 2.65230 0.00000 0.00000 -0.00008 -0.00008 2.65222 R8 2.64569 -0.00000 0.00000 -0.00026 -0.00026 2.64543 R9 2.05463 -0.00000 0.00000 0.00001 0.00001 2.05464 R10 2.64706 0.00000 0.00000 0.00012 0.00012 2.64717 R11 2.05992 0.00001 0.00000 -0.00003 -0.00003 2.05989 R12 2.87225 -0.00000 0.00000 0.00033 0.00033 2.87258 R13 2.65321 -0.00001 0.00000 -0.00006 -0.00006 2.65315 R14 2.86829 -0.00002 0.00000 0.00050 0.00050 2.86879 R15 2.08137 0.00000 0.00000 0.00022 0.00022 2.08160 R16 2.75588 -0.00000 0.00000 -0.00042 -0.00042 2.75546 R17 2.75860 -0.00001 0.00000 -0.00055 -0.00055 2.75805 R18 2.07625 -0.00000 0.00000 -0.00037 -0.00037 2.07588 R19 2.45568 -0.00001 0.00000 0.00065 0.00065 2.45633 R20 2.69075 -0.00000 0.00000 0.00022 0.00022 2.69096 R21 2.69211 0.00000 0.00000 -0.00012 -0.00012 2.69199 R22 2.61613 -0.00000 0.00000 -0.00014 -0.00014 2.61599 R23 2.05657 0.00000 0.00000 0.00009 0.00009 2.05666 R24 2.66043 -0.00000 0.00000 0.00015 0.00015 2.66058 R25 2.05433 -0.00000 0.00000 0.00001 0.00001 2.05434 R26 2.66217 0.00000 0.00000 0.00003 0.00003 2.66220 R27 2.70331 -0.00000 0.00000 -0.00018 -0.00018 2.70313 R28 2.61348 0.00000 0.00000 0.00001 0.00001 2.61349 R29 2.05442 -0.00000 0.00000 0.00001 0.00001 2.05443 R30 2.06089 0.00000 0.00000 -0.00001 -0.00001 2.06088 R31 2.35425 0.00000 0.00000 0.00005 0.00005 2.35429 R32 2.35428 -0.00000 0.00000 0.00008 0.00008 2.35436 R33 3.93221 -0.00001 0.00000 0.00006 0.00006 3.93227 R34 2.63547 0.00001 0.00000 0.00023 0.00023 2.63570 R35 2.06190 -0.00000 0.00000 0.00005 0.00005 2.06195 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82779 0.00001 0.00000 -0.00000 -0.00000 1.82779 R38 2.57070 -0.00003 0.00000 -0.00293 -0.00293 2.56777 R39 1.82664 -0.00001 0.00000 0.00001 0.00001 1.82665 A1 1.84565 -0.00000 0.00000 0.00002 0.00002 1.84567 A2 1.93927 -0.00000 0.00000 -0.00014 -0.00014 1.93912 A3 1.93957 0.00001 0.00000 0.00007 0.00007 1.93964 A4 1.91203 0.00000 0.00000 0.00003 0.00003 1.91206 A5 1.91196 -0.00000 0.00000 -0.00001 -0.00001 1.91195 A6 1.91413 -0.00000 0.00000 0.00003 0.00003 1.91416 A7 2.06139 0.00000 0.00000 -0.00003 -0.00003 2.06136 A8 2.17219 -0.00001 0.00000 -0.00014 -0.00014 2.17205 A9 2.02523 0.00001 0.00000 0.00012 0.00012 2.02535 A10 2.08575 -0.00000 0.00000 0.00002 0.00002 2.08577 A11 2.08654 0.00000 0.00000 -0.00004 -0.00004 2.08651 A12 2.11521 -0.00000 0.00000 0.00005 0.00005 2.11526 A13 2.08143 -0.00000 0.00000 -0.00001 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-0.00113 -3.13603 D63 0.00103 0.00000 0.00000 -0.00026 -0.00026 0.00077 D64 0.00079 -0.00000 0.00000 -0.00009 -0.00009 0.00070 D65 3.13618 -0.00000 0.00000 0.00039 0.00039 3.13658 D66 -3.13521 0.00000 0.00000 -0.00095 -0.00095 -3.13616 D67 0.00018 -0.00000 0.00000 -0.00047 -0.00047 -0.00028 D68 -0.00157 0.00000 0.00000 -0.00055 -0.00055 -0.00212 D69 3.13399 -0.00000 0.00000 -0.00087 -0.00087 3.13312 D70 -3.13696 0.00000 0.00000 -0.00103 -0.00103 -3.13799 D71 -0.00140 0.00000 0.00000 -0.00135 -0.00135 -0.00275 D72 -3.14045 0.00001 0.00000 -0.00224 -0.00224 3.14050 D73 0.00228 0.00000 0.00000 -0.00196 -0.00196 0.00032 D74 -0.00504 0.00000 0.00000 -0.00176 -0.00176 -0.00679 D75 3.13770 0.00000 0.00000 -0.00148 -0.00148 3.13622 D76 -0.00100 0.00000 0.00000 0.00050 0.00050 -0.00051 D77 3.13762 -0.00000 0.00000 0.00028 0.00028 3.13791 D78 -3.13649 0.00000 0.00000 0.00082 0.00082 -3.13567 D79 0.00214 -0.00000 0.00000 0.00061 0.00061 0.00274 D80 -2.11684 -0.00000 0.00000 -0.00611 -0.00611 -2.12296 D81 -0.00596 -0.00000 0.00000 -0.00052 -0.00052 -0.00648 D82 -3.14066 0.00000 0.00000 -0.00057 -0.00057 -3.14123 D83 3.13463 0.00000 0.00000 -0.00044 -0.00044 3.13419 D84 -0.00007 0.00000 0.00000 -0.00048 -0.00048 -0.00055 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.159250 0.001800 NO RMS Displacement 0.032383 0.001200 NO Predicted change in Energy=-2.168211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.972241 -1.005803 -0.723966 2 8 0 -6.264340 -0.365297 0.340852 3 6 0 -4.932403 -0.101804 0.163294 4 6 0 -4.208693 -0.416514 -0.997233 5 6 0 -2.847141 -0.099130 -1.069091 6 6 0 -2.180966 0.531324 -0.010297 7 6 0 -0.701535 0.869748 -0.096755 8 6 0 0.175062 -0.368972 -0.138833 9 6 0 1.623845 -0.196549 -0.176606 10 6 0 2.295583 0.910944 0.414995 11 6 0 3.676932 0.994409 0.450487 12 6 0 4.452098 -0.036270 -0.114356 13 6 0 3.826704 -1.147219 -0.713792 14 6 0 2.445606 -1.215265 -0.738964 15 1 0 1.967065 -2.076000 -1.207446 16 1 0 4.433391 -1.934435 -1.154403 17 7 0 5.879739 0.048366 -0.085634 18 8 0 6.550475 -0.872992 -0.588946 19 8 0 6.417393 1.040130 0.443077 20 1 0 4.171227 1.848985 0.905661 21 1 0 1.716746 1.721805 0.853092 22 1 0 -0.165373 -1.067924 -0.914909 23 1 0 -0.448212 1.471543 0.790402 24 6 0 -2.925768 0.844793 1.137824 25 6 0 -4.281803 0.532602 1.232895 26 1 0 -4.852012 0.780159 2.128117 27 1 0 -2.437815 1.344270 1.976278 28 1 0 -2.301510 -0.345358 -1.980057 29 1 0 -4.686339 -0.902968 -1.844210 30 1 0 -8.001433 -1.117943 -0.371030 31 1 0 -6.960508 -0.389176 -1.634471 32 1 0 -6.548178 -1.996612 -0.942380 33 8 0 -0.429996 1.677113 -1.280205 34 1 0 -1.018704 2.444228 -1.258245 35 1 0 -0.061980 -1.004291 0.970106 36 8 0 -0.297635 -1.667095 2.132648 37 1 0 -1.228758 -1.491662 2.323933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430109 0.000000 3 C 2.401121 1.369310 0.000000 4 C 2.838861 2.453320 1.403432 0.000000 5 C 4.237643 3.706215 2.422209 1.399900 0.000000 6 C 5.082165 4.195376 2.828674 2.446246 1.400823 7 C 6.575168 5.715035 4.348768 3.842589 2.547113 8 C 7.199436 6.457245 5.123365 4.467261 3.173627 9 C 8.651427 7.906939 6.565737 5.894091 4.560234 10 C 9.532246 8.654858 7.302931 6.786910 5.447052 11 C 10.898856 10.034426 8.683595 8.140619 6.787376 12 C 11.481600 10.731147 9.388837 8.713975 7.361682 13 C 10.799875 10.176091 8.864769 8.073529 6.764978 14 C 9.420188 8.817687 7.515909 6.707041 5.419217 15 H 9.016111 8.548670 7.306096 6.398287 5.206125 16 H 11.451466 10.915100 9.633948 8.775785 7.508779 17 N 12.910930 12.158604 10.816050 10.140196 8.783358 18 O 13.524042 12.858528 11.533304 10.776584 9.441641 19 O 13.595224 12.759781 11.410529 10.821738 9.456011 20 H 11.618191 10.682841 9.339849 8.886875 7.546674 21 H 9.242589 8.265356 6.929110 6.565587 5.276330 22 H 6.809829 6.266419 4.982016 4.096285 2.855558 23 H 7.140974 6.115833 4.793397 4.571828 3.417541 24 C 4.823372 3.639442 2.423291 2.792000 2.401593 25 C 3.665304 2.352108 1.403495 2.424796 2.785045 26 H 3.977363 2.549717 2.155192 3.407888 3.874893 27 H 5.777126 4.498836 3.406026 3.883058 3.394881 28 H 4.881565 4.592497 3.402186 2.146707 1.090046 29 H 2.547718 2.748395 2.175427 1.087269 2.151654 30 H 1.093790 2.022559 3.276734 3.907558 5.300188 31 H 1.099720 2.094546 2.725390 2.824767 4.162160 32 H 1.099652 2.094860 2.724616 2.823633 4.161029 33 O 7.092842 6.390527 5.051723 4.329192 3.007025 34 H 6.901650 6.161756 4.880584 4.292785 3.138094 35 H 7.114885 6.266860 5.018610 4.627217 3.568580 36 O 7.290262 6.364494 5.273478 5.162992 4.382879 37 H 6.520226 5.527964 4.507444 4.589782 4.008855 6 7 8 9 10 6 C 0.000000 7 C 1.520105 0.000000 8 C 2.525455 1.518098 0.000000 9 C 3.877375 2.559445 1.459495 0.000000 10 C 4.512702 3.040774 2.538015 1.423996 0.000000 11 C 5.894212 4.414294 3.803840 2.454953 1.384323 12 C 6.658118 5.232697 4.290026 2.833475 2.414122 13 C 6.277301 4.995382 3.777662 2.458644 2.802593 14 C 4.998669 3.829388 2.496345 1.424542 2.423818 15 H 5.043556 4.127044 2.695766 2.170891 3.414978 16 H 7.151130 5.945547 4.649238 3.445269 3.889654 17 N 8.075511 6.632342 5.720169 4.263906 3.720328 18 O 8.862561 7.474694 6.411125 4.989918 4.721698 19 O 8.625323 7.141399 6.425798 4.989137 4.123929 20 H 6.551760 5.070261 4.688244 3.441608 2.153767 21 H 4.165914 2.734281 2.780656 2.179218 1.088336 22 H 2.727366 2.170580 1.098510 2.122660 3.426495 23 H 2.127807 1.101534 2.153937 2.830381 2.825529 24 C 1.403986 2.544016 3.566262 4.848824 5.271562 25 C 2.441115 3.834052 4.749539 6.115148 6.638834 26 H 3.430630 4.710046 5.633031 6.942797 7.351191 27 H 2.161789 2.745415 3.773065 4.848310 5.003042 28 H 2.159411 2.753766 3.086110 4.322383 5.333652 29 H 3.420136 4.698381 5.179449 6.564934 7.559202 30 H 6.060367 7.570644 8.214010 9.671233 10.524389 31 H 5.131207 6.566902 7.290659 8.709397 9.569005 32 H 5.131449 6.566150 6.963968 8.402891 9.407893 33 O 2.447733 1.458125 2.419771 2.991121 3.299924 34 H 2.562700 1.982080 3.254574 3.889307 4.016863 35 H 2.794531 2.249276 1.299833 2.193035 3.087779 36 O 3.601693 3.401315 2.658608 3.344734 4.039975 37 H 3.232306 3.422565 3.048994 4.008411 4.673066 11 12 13 14 15 11 C 0.000000 12 C 1.407917 0.000000 13 C 2.442242 1.408776 0.000000 14 C 2.795284 2.409600 1.383002 0.000000 15 H 3.885845 3.395693 2.136488 1.090569 0.000000 16 H 3.424328 2.164503 1.087159 2.154317 2.470954 17 N 2.456579 1.430435 2.457429 3.717105 4.591340 18 O 3.581181 2.308359 2.740386 4.121845 4.778851 19 O 2.740852 2.309058 3.582529 4.717956 5.678019 20 H 1.087112 2.161831 3.423239 3.882291 4.972832 21 H 2.129207 3.392482 3.890803 3.419394 4.328024 22 H 4.569555 4.798566 3.997926 2.621046 2.376781 23 H 4.166535 5.206259 5.234064 4.234629 4.733922 24 C 6.640065 7.535061 7.279593 6.051267 6.162072 25 C 8.010424 8.855492 8.506425 7.225047 7.197807 26 H 8.695011 9.605296 9.333346 8.090556 8.110699 27 H 6.311939 7.331272 7.258663 6.145857 6.421628 28 H 6.591228 7.013387 6.308836 4.983188 4.670416 29 H 8.877499 9.341017 8.591240 7.223832 6.785961 30 H 11.896265 12.503054 11.833139 10.453970 10.049300 31 H 10.927785 11.518806 10.852936 9.484690 9.095564 32 H 10.744261 11.204224 10.412103 9.029952 8.519737 33 O 4.508685 5.303747 5.139764 4.114351 4.453881 34 H 5.202954 6.114820 6.055815 5.065864 5.417550 35 H 4.271331 4.742365 4.240025 3.041944 3.163435 36 O 5.070547 5.501689 5.038121 3.996959 4.056143 37 H 5.810004 6.351027 5.907970 4.791523 4.798476 16 17 18 19 20 16 H 0.000000 17 N 2.676880 0.000000 18 O 2.434840 1.245837 0.000000 19 O 3.916151 1.245874 2.177802 0.000000 20 H 4.315884 2.672809 3.912011 2.431767 0.000000 21 H 4.977779 4.583897 5.672511 4.767481 2.458336 22 H 4.685811 6.202998 6.726579 7.044205 5.534341 23 H 6.262028 6.544909 7.508733 6.887908 4.636266 24 C 8.193633 8.925699 9.784258 9.370991 7.171446 25 C 9.366967 10.258164 11.073981 10.740307 8.561172 26 H 10.215804 10.982107 11.837738 11.397650 9.168185 27 H 8.231921 8.666749 9.606559 8.992102 6.714193 28 H 6.968914 8.406943 8.976148 9.154803 7.418816 29 H 9.203762 10.753587 11.306749 11.502182 9.674271 30 H 12.486200 13.933006 14.555601 14.602143 12.593897 31 H 11.508224 12.940722 13.560010 13.613499 11.635169 32 H 10.983791 12.624146 13.151507 13.388327 11.537309 33 O 6.059013 6.625147 7.463769 7.089583 5.096940 34 H 6.993483 7.396194 8.291223 7.756386 5.654395 35 H 5.058366 6.125904 6.795031 6.814667 5.105426 36 O 5.767042 6.784064 7.411766 7.434737 5.817133 37 H 6.659940 7.662142 8.329711 8.271107 6.506247 21 22 23 24 25 21 H 0.000000 22 H 3.801419 0.000000 23 H 2.180276 3.071966 0.000000 24 C 4.733197 3.935985 2.579108 0.000000 25 C 6.127075 4.911185 3.971628 1.394752 0.000000 26 H 6.757290 5.885575 4.654132 2.166858 1.089883 27 H 4.320238 4.397912 2.319702 1.091137 2.147491 28 H 5.333505 2.493938 3.796219 3.395194 3.874975 29 H 7.427272 4.618436 5.526410 3.879022 3.419515 30 H 10.198316 7.855071 8.068798 5.647243 4.374074 31 H 9.270326 6.866755 7.193906 5.048508 4.030747 32 H 9.239010 6.450070 7.227738 5.051997 4.033013 33 O 3.026789 2.781851 2.080866 3.573304 4.739409 34 H 3.530202 3.630601 2.338489 3.454886 4.528565 35 H 3.257170 1.888921 2.512215 3.412993 4.498667 36 O 4.144832 3.108714 3.416921 3.769130 4.639162 37 H 4.600623 3.435176 3.426595 3.121813 3.822184 26 27 28 29 30 26 H 0.000000 27 H 2.483873 0.000000 28 H 4.964770 4.304184 0.000000 29 H 4.317378 4.970118 2.452915 0.000000 30 H 4.446052 6.521211 5.972853 3.634050 0.000000 31 H 4.468800 6.041283 4.672003 2.340901 1.791901 32 H 4.473856 6.047738 4.673071 2.340041 1.791773 33 O 5.654680 3.840156 2.843017 5.009130 8.121921 34 H 5.378738 3.699449 3.154107 4.999863 7.888899 35 H 5.241150 3.488941 3.762067 5.414364 8.052731 36 O 5.170244 3.697721 4.762022 5.971601 8.119020 37 H 4.281060 3.102449 4.581391 5.447462 7.298741 31 32 33 34 35 31 H 0.000000 32 H 1.798014 0.000000 33 O 6.858764 7.144405 0.000000 34 H 6.593540 7.099007 0.967224 0.000000 35 H 7.399451 6.834695 3.519839 4.215821 0.000000 36 O 7.760035 6.973784 4.780044 5.377832 1.358803 37 H 7.052475 6.262587 4.865076 5.326101 1.852498 36 37 36 O 0.000000 37 H 0.966622 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.981770 -1.052141 -0.404724 2 8 0 -6.266708 -0.089967 0.375096 3 6 0 -4.928753 0.071243 0.132410 4 6 0 -4.205378 -0.644306 -0.834203 5 6 0 -2.837284 -0.395954 -0.996564 6 6 0 -2.164112 0.555407 -0.219354 7 6 0 -0.677659 0.816285 -0.401349 8 6 0 0.173768 -0.372765 0.005900 9 6 0 1.625940 -0.249563 -0.072481 10 6 0 2.316888 0.983616 0.099644 11 6 0 3.699438 1.050524 0.120321 12 6 0 4.456494 -0.126170 -0.036162 13 6 0 3.811852 -1.366137 -0.213838 14 6 0 2.429811 -1.414986 -0.230280 15 1 0 1.936378 -2.377211 -0.371661 16 1 0 4.404753 -2.268364 -0.341783 17 7 0 5.885387 -0.061343 -0.021669 18 8 0 6.539930 -1.112278 -0.160308 19 8 0 6.440262 1.043692 0.130690 20 1 0 4.208568 2.002029 0.251606 21 1 0 1.752325 1.906607 0.217254 22 1 0 -0.176648 -1.294268 -0.478626 23 1 0 -0.416910 1.687474 0.220274 24 6 0 -2.908533 1.265788 0.735827 25 6 0 -4.271129 1.030375 0.918154 26 1 0 -4.840979 1.587034 1.661961 27 1 0 -2.415025 2.020055 1.350735 28 1 0 -2.291895 -0.956491 -1.755873 29 1 0 -4.688270 -1.389564 -1.461546 30 1 0 -8.014910 -1.015156 -0.047470 31 1 0 -6.952608 -0.795895 -1.473776 32 1 0 -6.576787 -2.063521 -0.255278 33 8 0 -0.383403 1.150462 -1.789825 34 1 0 -0.956491 1.886161 -2.046421 35 1 0 -0.082099 -0.572768 1.264509 36 8 0 -0.337426 -0.779642 2.582977 37 1 0 -1.265800 -0.532146 2.688922 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0557630 0.0960417 0.0955843 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4368039257 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.50D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.997967 0.063731 -0.000038 -0.000124 Ang= 7.31 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1119. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1974 1714. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2770. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 2483 2268. Error on total polarization charges = 0.02720 SCF Done: E(RB3LYP) = -1012.24867277 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0062 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 0.000003403 0.000030643 0.000000182 2 8 0.000014466 -0.000046058 0.000027247 3 6 -0.000029935 0.000018729 0.000029002 4 6 -0.000021498 -0.000007350 -0.000001218 5 6 -0.000020646 0.000069012 0.000007849 6 6 0.000062865 0.000001301 0.000077125 7 6 -0.000100782 -0.000037358 0.000018218 8 6 0.000148345 0.000117649 -0.000040380 9 6 0.000047105 0.000028944 0.000033854 10 6 -0.000014150 -0.000006862 0.000086927 11 6 -0.000015934 0.000012450 0.000003402 12 6 0.000010129 -0.000011575 -0.000016314 13 6 0.000006838 0.000003763 0.000003348 14 6 0.000002503 -0.000025177 0.000011554 15 1 0.000007872 -0.000001678 -0.000007368 16 1 -0.000004054 -0.000002914 0.000011719 17 7 -0.000034329 -0.000011152 -0.000008230 18 8 0.000009104 -0.000020067 -0.000007311 19 8 0.000032563 0.000028635 0.000012771 20 1 -0.000010165 0.000006760 -0.000004446 21 1 0.000007207 -0.000014526 -0.000011063 22 1 0.000055709 0.000013283 -0.000003824 23 1 0.000044119 0.000091466 -0.000049316 24 6 0.000013717 -0.000023398 0.000021705 25 6 0.000017126 0.000023738 -0.000015000 26 1 0.000006143 0.000011398 -0.000009131 27 1 -0.000005992 -0.000009658 -0.000007211 28 1 -0.000012660 0.000020355 0.000011353 29 1 -0.000001750 -0.000006361 -0.000004288 30 1 -0.000002054 0.000004922 0.000003531 31 1 0.000008632 -0.000012947 -0.000002398 32 1 0.000003593 -0.000008755 0.000019705 33 8 0.000017352 0.000034787 -0.000198185 34 1 -0.000010977 -0.000075927 -0.000022484 35 1 -0.000159283 -0.000050670 0.000071039 36 8 -0.000079362 -0.000090933 0.000001264 37 1 0.000004780 -0.000054470 -0.000043628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000198185 RMS 0.000043457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377037 RMS 0.000071265 Search for a saddle point. Step number 73 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06047 0.00062 0.00118 0.00290 0.00377 Eigenvalues --- 0.00437 0.00620 0.00712 0.01364 0.01480 Eigenvalues --- 0.01658 0.01704 0.01750 0.01800 0.01830 Eigenvalues --- 0.01996 0.02007 0.02083 0.02151 0.02292 Eigenvalues --- 0.02329 0.02395 0.02469 0.02504 0.02738 Eigenvalues --- 0.02792 0.02811 0.02866 0.03222 0.04177 Eigenvalues --- 0.04440 0.05041 0.05433 0.06453 0.06668 Eigenvalues --- 0.07622 0.07892 0.08309 0.08406 0.09738 Eigenvalues --- 0.10786 0.10797 0.11082 0.11346 0.11409 Eigenvalues --- 0.11734 0.11762 0.12359 0.12457 0.12556 Eigenvalues --- 0.12884 0.15150 0.16058 0.16917 0.17322 Eigenvalues --- 0.17819 0.18081 0.18139 0.18417 0.18846 Eigenvalues --- 0.19426 0.19806 0.21095 0.21785 0.21916 Eigenvalues --- 0.22154 0.24126 0.25584 0.27984 0.29327 Eigenvalues --- 0.32086 0.32680 0.32999 0.33155 0.33914 Eigenvalues --- 0.34068 0.34292 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36517 Eigenvalues --- 0.36714 0.36787 0.37437 0.39417 0.40389 Eigenvalues --- 0.41133 0.41965 0.44203 0.44874 0.45256 Eigenvalues --- 0.45919 0.46421 0.49085 0.49883 0.50538 Eigenvalues --- 0.51796 0.52328 0.52348 0.52581 0.68032 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 A30 1 0.82455 -0.52373 0.05924 -0.05533 0.05179 D44 D38 D32 R16 D33 1 0.05081 -0.05044 -0.04918 -0.04812 0.04697 RFO step: Lambda0=5.379975390D-08 Lambda=-5.49711713D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02968322 RMS(Int)= 0.00012300 Iteration 2 RMS(Cart)= 0.00030199 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70251 -0.00003 0.00000 -0.00008 -0.00008 2.70243 R2 2.06696 0.00000 0.00000 0.00002 0.00002 2.06698 R3 2.07817 -0.00001 0.00000 0.00002 0.00002 2.07819 R4 2.07804 0.00001 0.00000 0.00005 0.00005 2.07809 R5 2.58762 -0.00001 0.00000 0.00010 0.00010 2.58772 R6 2.65210 0.00004 0.00000 -0.00015 -0.00015 2.65195 R7 2.65222 -0.00005 0.00000 0.00011 0.00011 2.65233 R8 2.64543 0.00007 0.00000 0.00033 0.00033 2.64576 R9 2.05464 0.00001 0.00000 -0.00002 -0.00002 2.05462 R10 2.64717 -0.00002 0.00000 -0.00022 -0.00022 2.64695 R11 2.05989 -0.00002 0.00000 0.00002 0.00002 2.05990 R12 2.87258 -0.00004 0.00000 -0.00019 -0.00019 2.87239 R13 2.65315 -0.00001 0.00000 0.00007 0.00007 2.65322 R14 2.86879 0.00006 0.00000 -0.00015 -0.00015 2.86864 R15 2.08160 -0.00004 0.00000 -0.00022 -0.00022 2.08138 R16 2.75546 0.00009 0.00000 -0.00007 -0.00007 2.75539 R17 2.75805 0.00004 0.00000 0.00043 0.00043 2.75848 R18 2.07588 -0.00002 0.00000 0.00036 0.00036 2.07624 R19 2.45633 0.00016 0.00000 -0.00042 -0.00042 2.45591 R20 2.69096 0.00001 0.00000 -0.00013 -0.00013 2.69083 R21 2.69199 0.00002 0.00000 0.00009 0.00009 2.69208 R22 2.61599 -0.00001 0.00000 0.00007 0.00007 2.61606 R23 2.05666 -0.00002 0.00000 -0.00007 -0.00007 2.05659 R24 2.66058 0.00002 0.00000 -0.00008 -0.00008 2.66049 R25 2.05434 -0.00000 0.00000 -0.00001 -0.00001 2.05433 R26 2.66220 0.00000 0.00000 -0.00004 -0.00004 2.66216 R27 2.70313 0.00001 0.00000 0.00011 0.00011 2.70324 R28 2.61349 0.00001 0.00000 0.00002 0.00002 2.61351 R29 2.05443 -0.00001 0.00000 -0.00001 -0.00001 2.05442 R30 2.06088 0.00000 0.00000 0.00001 0.00001 2.06089 R31 2.35429 0.00002 0.00000 -0.00002 -0.00002 2.35427 R32 2.35436 0.00004 0.00000 -0.00004 -0.00004 2.35432 R33 3.93227 0.00008 0.00000 -0.00002 -0.00002 3.93224 R34 2.63570 -0.00006 0.00000 -0.00024 -0.00024 2.63545 R35 2.06195 -0.00001 0.00000 -0.00006 -0.00006 2.06189 R36 2.05958 -0.00001 0.00000 0.00000 0.00000 2.05958 R37 1.82779 -0.00005 0.00000 0.00000 0.00000 1.82779 R38 2.56777 0.00005 0.00000 0.00240 0.00240 2.57017 R39 1.82665 -0.00002 0.00000 -0.00005 -0.00005 1.82660 A1 1.84567 -0.00000 0.00000 -0.00001 -0.00001 1.84566 A2 1.93912 0.00002 0.00000 0.00014 0.00014 1.93926 A3 1.93964 -0.00003 0.00000 -0.00006 -0.00006 1.93959 A4 1.91206 0.00001 0.00000 -0.00003 -0.00003 1.91203 A5 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91195 A6 1.91416 0.00001 0.00000 -0.00004 -0.00004 1.91412 A7 2.06136 -0.00000 0.00000 0.00000 0.00000 2.06136 A8 2.17205 0.00004 0.00000 0.00017 0.00017 2.17221 A9 2.02535 -0.00003 0.00000 -0.00013 -0.00013 2.02522 A10 2.08577 -0.00001 0.00000 -0.00004 -0.00004 2.08573 A11 2.08651 0.00000 0.00000 0.00004 0.00004 2.08655 A12 2.11526 -0.00000 0.00000 -0.00002 -0.00002 2.11523 A13 2.08142 -0.00000 0.00000 -0.00002 -0.00002 2.08140 A14 2.12442 -0.00002 0.00000 -0.00012 -0.00011 2.12430 A15 2.06978 0.00001 0.00000 0.00030 0.00030 2.07008 A16 2.08895 0.00001 0.00000 -0.00018 -0.00018 2.08877 A17 2.11770 0.00030 0.00000 0.00084 0.00084 2.11853 A18 2.05590 -0.00002 0.00000 0.00005 0.00005 2.05594 A19 2.10959 -0.00028 0.00000 -0.00088 -0.00088 2.10871 A20 1.96264 0.00003 0.00000 0.00069 0.00069 1.96333 A21 1.87511 -0.00014 0.00000 -0.00066 -0.00066 1.87446 A22 1.92909 0.00014 0.00000 0.00141 0.00141 1.93050 A23 1.91273 0.00004 0.00000 0.00043 0.00043 1.91317 A24 1.89840 -0.00009 0.00000 -0.00200 -0.00200 1.89640 A25 2.06862 -0.00014 0.00000 -0.00105 -0.00109 2.06752 A26 1.93886 0.00004 0.00000 -0.00227 -0.00225 1.93662 A27 1.84405 0.00007 0.00000 0.00711 0.00710 1.85116 A28 1.94391 0.00007 0.00000 -0.00072 -0.00072 1.94319 A29 1.83470 0.00011 0.00000 0.00388 0.00387 1.83857 A30 1.80824 -0.00016 0.00000 -0.00683 -0.00682 1.80142 A31 2.15243 -0.00008 0.00000 0.00056 0.00056 2.15299 A32 2.09250 0.00007 0.00000 -0.00039 -0.00039 2.09211 A33 2.03539 0.00001 0.00000 -0.00010 -0.00010 2.03529 A34 2.12734 0.00001 0.00000 0.00004 0.00004 2.12738 A35 2.08954 -0.00001 0.00000 0.00025 0.00025 2.08980 A36 2.06630 0.00000 0.00000 -0.00030 -0.00030 2.06600 A37 2.08860 -0.00001 0.00000 0.00004 0.00004 2.08864 A38 2.10812 -0.00001 0.00000 -0.00004 -0.00004 2.10808 A39 2.08646 0.00001 0.00000 -0.00000 -0.00000 2.08645 A40 2.09854 -0.00000 0.00000 -0.00002 -0.00002 2.09852 A41 2.09224 0.00002 0.00000 -0.00014 -0.00014 2.09210 A42 2.09239 -0.00002 0.00000 0.00016 0.00016 2.09255 A43 2.08273 0.00001 0.00000 -0.00003 -0.00003 2.08270 A44 2.08948 -0.00001 0.00000 0.00006 0.00006 2.08954 A45 2.11096 -0.00001 0.00000 -0.00003 -0.00003 2.11093 A46 2.13376 -0.00002 0.00000 0.00007 0.00007 2.13383 A47 2.07244 0.00002 0.00000 -0.00001 -0.00001 2.07243 A48 2.07698 -0.00000 0.00000 -0.00006 -0.00006 2.07692 A49 2.07769 -0.00002 0.00000 0.00014 0.00014 2.07783 A50 2.07868 0.00003 0.00000 -0.00018 -0.00018 2.07850 A51 2.12682 -0.00001 0.00000 0.00004 0.00004 2.12686 A52 2.11944 0.00005 0.00000 0.00005 0.00005 2.11950 A53 2.08674 -0.00002 0.00000 0.00002 0.00002 2.08675 A54 2.07701 -0.00003 0.00000 -0.00007 -0.00007 2.07694 A55 2.09430 0.00000 0.00000 0.00000 0.00000 2.09431 A56 2.07845 0.00000 0.00000 -0.00002 -0.00002 2.07843 A57 2.11041 -0.00001 0.00000 0.00001 0.00001 2.11043 A58 1.88323 -0.00002 0.00000 0.00021 0.00021 1.88344 A59 1.62125 -0.00000 0.00000 0.00150 0.00150 1.62275 A60 1.82124 -0.00001 0.00000 -0.00369 -0.00369 1.81756 A61 3.15085 -0.00022 0.00000 -0.00409 -0.00408 3.14677 A62 3.14256 -0.00038 0.00000 -0.01019 -0.01018 3.13238 D1 3.14017 0.00001 0.00000 0.00191 0.00191 -3.14111 D2 -1.06977 0.00002 0.00000 0.00194 0.00194 -1.06783 D3 1.06678 0.00002 0.00000 0.00195 0.00195 1.06873 D4 0.00117 0.00003 0.00000 -0.00033 -0.00033 0.00084 D5 3.13701 0.00005 0.00000 -0.00042 -0.00042 3.13659 D6 3.14097 0.00003 0.00000 0.00029 0.00029 3.14126 D7 -0.00009 0.00002 0.00000 0.00003 0.00003 -0.00007 D8 0.00532 0.00002 0.00000 0.00038 0.00038 0.00570 D9 -3.13574 0.00001 0.00000 0.00012 0.00012 -3.13563 D10 -3.13683 -0.00005 0.00000 -0.00088 -0.00088 -3.13771 D11 -0.00196 -0.00002 0.00000 -0.00081 -0.00081 -0.00277 D12 -0.00069 -0.00003 0.00000 -0.00096 -0.00096 -0.00165 D13 3.13418 -0.00001 0.00000 -0.00090 -0.00090 3.13328 D14 -0.00299 0.00002 0.00000 0.00054 0.00054 -0.00244 D15 -3.13547 -0.00001 0.00000 0.00015 0.00015 -3.13533 D16 3.13808 0.00003 0.00000 0.00080 0.00080 3.13889 D17 0.00560 0.00000 0.00000 0.00041 0.00041 0.00600 D18 3.13967 -0.00007 0.00000 -0.00412 -0.00412 3.13555 D19 -0.00393 -0.00004 0.00000 -0.00086 -0.00086 -0.00479 D20 -0.01113 -0.00004 0.00000 -0.00372 -0.00372 -0.01485 D21 3.12846 -0.00001 0.00000 -0.00046 -0.00046 3.12800 D22 -1.16422 -0.00002 0.00000 -0.01783 -0.01783 -1.18205 D23 3.01291 -0.00000 0.00000 -0.01835 -0.01835 2.99456 D24 0.96106 -0.00001 0.00000 -0.01891 -0.01891 0.94215 D25 1.97944 -0.00005 0.00000 -0.02120 -0.02120 1.95825 D26 -0.12662 -0.00003 0.00000 -0.02171 -0.02171 -0.14833 D27 -2.17847 -0.00004 0.00000 -0.02227 -0.02227 -2.20074 D28 0.00868 0.00002 0.00000 0.00026 0.00026 0.00895 D29 -3.13199 0.00000 0.00000 0.00016 0.00016 -3.13183 D30 -3.13490 0.00005 0.00000 0.00351 0.00351 -3.13139 D31 0.00761 0.00003 0.00000 0.00341 0.00341 0.01102 D32 -3.10586 0.00022 0.00000 0.02135 0.02136 -3.08451 D33 0.89335 0.00020 0.00000 0.02586 0.02586 0.91921 D34 -1.05635 0.00033 0.00000 0.03110 0.03110 -1.02525 D35 -1.02159 0.00009 0.00000 0.02126 0.02126 -1.00032 D36 2.97763 0.00008 0.00000 0.02576 0.02577 3.00339 D37 1.02793 0.00020 0.00000 0.03101 0.03100 1.05893 D38 1.03469 0.00009 0.00000 0.02052 0.02052 1.05521 D39 -1.24928 0.00007 0.00000 0.02502 0.02502 -1.22426 D40 3.08420 0.00020 0.00000 0.03026 0.03026 3.11446 D41 0.94100 -0.00008 0.00000 -0.00286 -0.00286 0.93813 D42 3.10372 -0.00001 0.00000 -0.00243 -0.00243 3.10129 D43 0.52282 0.00005 0.00000 -0.00400 -0.00400 0.51882 D44 -2.70280 0.00004 0.00000 -0.00294 -0.00295 -2.70575 D45 2.80452 0.00005 0.00000 -0.00921 -0.00921 2.79531 D46 -0.42111 0.00004 0.00000 -0.00815 -0.00815 -0.42926 D47 -1.53163 -0.00004 0.00000 -0.01542 -0.01542 -1.54705 D48 1.52593 -0.00005 0.00000 -0.01437 -0.01436 1.51157 D49 0.58137 0.00001 0.00000 0.01056 0.01050 0.59187 D50 2.78118 0.00005 0.00000 0.01797 0.01801 2.79919 D51 -1.46089 0.00006 0.00000 0.01430 0.01432 -1.44656 D52 3.05434 0.00002 0.00000 0.00208 0.00208 3.05642 D53 -0.08946 -0.00000 0.00000 0.00057 0.00057 -0.08889 D54 -0.00577 0.00002 0.00000 0.00107 0.00107 -0.00469 D55 3.13362 0.00001 0.00000 -0.00044 -0.00044 3.13318 D56 -3.05875 -0.00000 0.00000 -0.00159 -0.00159 -3.06034 D57 0.08602 0.00001 0.00000 -0.00139 -0.00138 0.08463 D58 0.00432 -0.00002 0.00000 -0.00057 -0.00057 0.00374 D59 -3.13410 -0.00001 0.00000 -0.00037 -0.00037 -3.13447 D60 0.00339 -0.00001 0.00000 -0.00075 -0.00075 0.00263 D61 3.14019 -0.00002 0.00000 -0.00141 -0.00141 3.13878 D62 -3.13603 0.00001 0.00000 0.00074 0.00074 -3.13529 D63 0.00077 0.00000 0.00000 0.00008 0.00008 0.00086 D64 0.00070 -0.00001 0.00000 -0.00010 -0.00010 0.00060 D65 3.13658 -0.00000 0.00000 -0.00051 -0.00051 3.13606 D66 -3.13616 -0.00000 0.00000 0.00055 0.00054 -3.13562 D67 -0.00028 -0.00000 0.00000 0.00013 0.00013 -0.00015 D68 -0.00212 0.00001 0.00000 0.00058 0.00058 -0.00153 D69 3.13312 0.00001 0.00000 0.00071 0.00071 3.13384 D70 -3.13799 0.00001 0.00000 0.00100 0.00100 -3.13700 D71 -0.00275 0.00001 0.00000 0.00113 0.00113 -0.00162 D72 3.14050 -0.00000 0.00000 0.00198 0.00198 -3.14071 D73 0.00032 -0.00000 0.00000 0.00173 0.00173 0.00205 D74 -0.00679 0.00000 0.00000 0.00157 0.00157 -0.00522 D75 3.13622 -0.00000 0.00000 0.00132 0.00132 3.13753 D76 -0.00051 0.00000 0.00000 -0.00023 -0.00023 -0.00074 D77 3.13791 -0.00001 0.00000 -0.00044 -0.00044 3.13747 D78 -3.13567 0.00000 0.00000 -0.00036 -0.00036 -3.13603 D79 0.00274 -0.00001 0.00000 -0.00057 -0.00057 0.00218 D80 -2.12296 0.00001 0.00000 0.00241 0.00241 -2.12055 D81 -0.00648 0.00001 0.00000 0.00064 0.00064 -0.00584 D82 -3.14123 -0.00002 0.00000 0.00057 0.00057 -3.14065 D83 3.13419 0.00004 0.00000 0.00075 0.00075 3.13494 D84 -0.00055 0.00001 0.00000 0.00068 0.00068 0.00013 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.135883 0.001800 NO RMS Displacement 0.029744 0.001200 NO Predicted change in Energy=-2.774286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976456 -1.001694 -0.688653 2 8 0 -6.255323 -0.366974 0.370679 3 6 0 -4.926062 -0.100878 0.177272 4 6 0 -4.217081 -0.407855 -0.994270 5 6 0 -2.856686 -0.088672 -1.081768 6 6 0 -2.177523 0.535427 -0.027627 7 6 0 -0.698537 0.871562 -0.127729 8 6 0 0.177715 -0.367604 -0.159868 9 6 0 1.626963 -0.194405 -0.181630 10 6 0 2.291850 0.915604 0.412825 11 6 0 3.672743 1.000625 0.461396 12 6 0 4.454396 -0.031430 -0.091765 13 6 0 3.835978 -1.145435 -0.692716 14 6 0 2.455247 -1.214702 -0.731532 15 1 0 1.982175 -2.077651 -1.201510 16 1 0 4.447651 -1.934108 -1.123703 17 7 0 5.881647 0.055306 -0.049961 18 8 0 6.558470 -0.866142 -0.544867 19 8 0 6.412757 1.049225 0.481257 20 1 0 4.161711 1.857803 0.917418 21 1 0 1.708279 1.728056 0.841501 22 1 0 -0.153584 -1.063020 -0.943309 23 1 0 -0.439982 1.484606 0.750021 24 6 0 -2.907930 0.841599 1.131705 25 6 0 -4.262386 0.528167 1.242072 26 1 0 -4.821449 0.770528 2.145708 27 1 0 -2.409663 1.336191 1.966941 28 1 0 -2.322379 -0.328636 -2.001089 29 1 0 -4.705089 -0.889893 -1.837846 30 1 0 -8.001281 -1.115357 -0.323677 31 1 0 -6.975739 -0.380453 -1.596103 32 1 0 -6.555438 -1.991509 -0.917344 33 8 0 -0.431758 1.662591 -1.323191 34 1 0 -1.021034 2.429474 -1.310101 35 1 0 -0.074747 -1.015141 0.938291 36 8 0 -0.330664 -1.703617 2.082978 37 1 0 -1.268268 -1.540448 2.252027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430065 0.000000 3 C 2.401127 1.369361 0.000000 4 C 2.839049 2.453403 1.403353 0.000000 5 C 4.238000 3.706452 2.422322 1.400074 0.000000 6 C 5.082268 4.195405 2.828662 2.446216 1.400706 7 C 6.575408 5.714915 4.348636 3.842910 2.547519 8 C 7.201656 6.454879 5.121850 4.473486 3.183598 9 C 8.656073 7.903497 6.563512 5.904133 4.574335 10 C 9.528419 8.642971 7.292939 6.789524 5.454338 11 C 10.896665 10.022227 8.673723 8.145679 6.797159 12 C 11.487474 10.724949 9.384572 8.726438 7.378029 13 C 10.813390 10.176992 8.866866 8.092386 6.786741 14 C 9.434205 8.820858 7.519989 6.726068 5.441254 15 H 9.037575 8.558888 7.316584 6.423545 5.233063 16 H 11.470348 10.919832 9.639489 8.799078 7.533972 17 N 12.917275 12.151597 10.811226 10.153352 8.800218 18 O 13.536368 12.856153 11.532631 10.794650 9.462446 19 O 13.595807 12.747474 11.401050 10.830222 9.468919 20 H 11.610984 10.665982 9.325871 8.887740 7.552709 21 H 9.231334 8.248017 6.913804 6.560645 5.276209 22 H 6.827898 6.280307 4.995794 4.116290 2.876679 23 H 7.139815 6.114772 4.792360 4.570605 3.416301 24 C 4.823311 3.639347 2.423233 2.791913 2.401560 25 C 3.665290 2.352106 1.403554 2.424751 2.785088 26 H 3.977239 2.549634 2.155234 3.407831 3.874935 27 H 5.776979 4.498659 3.405928 3.882941 3.394804 28 H 4.882205 4.592908 3.402395 2.147057 1.090054 29 H 2.547989 2.748500 2.175333 1.087259 2.151790 30 H 1.093798 2.022518 3.276750 3.907739 5.300532 31 H 1.099730 2.094615 2.724739 2.823677 4.161282 32 H 1.099677 2.094800 2.725351 2.825207 4.162762 33 O 7.094654 6.395486 5.055688 4.327078 3.000914 34 H 6.901171 6.167894 4.885100 4.285429 3.124551 35 H 7.090889 6.240339 4.995025 4.611130 3.560642 36 O 7.234721 6.310323 5.226679 5.123738 4.359410 37 H 6.443700 5.457768 4.444820 4.529537 3.967986 6 7 8 9 10 6 C 0.000000 7 C 1.520003 0.000000 8 C 2.525886 1.518019 0.000000 9 C 3.876917 2.558738 1.459723 0.000000 10 C 4.507086 3.039169 2.538536 1.423928 0.000000 11 C 5.889072 4.412687 3.804370 2.454953 1.384360 12 C 6.656410 5.231578 4.290414 2.833552 2.414144 13 C 6.279318 4.994928 3.777808 2.458742 2.802576 14 C 5.002099 3.829285 2.496302 1.424588 2.423727 15 H 5.050670 4.127599 2.695431 2.170931 3.414901 16 H 7.154923 5.945333 4.649222 3.445337 3.889634 17 N 8.073491 6.631074 5.720645 4.264040 3.720340 18 O 8.862816 7.473805 6.411770 4.990284 4.721847 19 O 8.620665 7.139532 6.426056 4.988974 4.123641 20 H 6.544287 5.068236 4.688839 3.441572 2.153773 21 H 4.156587 2.732353 2.781575 2.179282 1.088300 22 H 2.736757 2.169044 1.098700 2.122497 3.425522 23 H 2.127140 1.101417 2.154096 2.821226 2.810760 24 C 1.404025 2.543323 3.556900 4.833571 5.249760 25 C 2.441074 3.833445 4.741555 6.101924 6.617837 26 H 3.430598 4.709260 5.621625 6.923122 7.322769 27 H 2.161808 2.744354 3.757760 4.822181 4.969546 28 H 2.159199 2.754418 3.105171 4.350374 5.354084 29 H 3.420091 4.698903 5.189429 6.581918 7.568520 30 H 6.060436 7.570755 8.214740 9.673232 10.517404 31 H 5.130480 6.567110 7.296221 8.720197 9.570985 32 H 5.132557 6.566884 6.967510 8.409670 9.407186 33 O 2.448812 1.458090 2.417947 2.998320 3.315083 34 H 2.563127 1.982195 3.253257 3.894878 4.029327 35 H 2.785485 2.255030 1.299614 2.196280 3.099140 36 O 3.588714 3.413811 2.659651 3.352383 4.065379 37 H 3.214471 3.435932 3.046912 4.014584 4.699925 11 12 13 14 15 11 C 0.000000 12 C 1.407873 0.000000 13 C 2.442170 1.408755 0.000000 14 C 2.795183 2.409571 1.383012 0.000000 15 H 3.885750 3.395649 2.136465 1.090576 0.000000 16 H 3.424278 2.164515 1.087152 2.154302 2.470876 17 N 2.456496 1.430495 2.457576 3.717214 4.591455 18 O 3.581174 2.308500 2.740771 4.122230 4.779269 19 O 2.740517 2.308971 3.582532 4.717850 5.677950 20 H 1.087107 2.161786 3.423167 3.882183 4.972729 21 H 2.129026 3.392335 3.890742 3.419389 4.328084 22 H 4.568654 4.798207 3.998274 2.621804 2.378573 23 H 4.151150 5.192486 5.223259 4.226537 4.729164 24 C 6.616635 7.514181 7.263409 6.038517 6.154594 25 C 7.987424 8.835981 8.492811 7.215213 7.194159 26 H 8.662629 9.575528 9.310134 8.072791 8.099709 27 H 6.274944 7.295476 7.227743 6.120144 6.401690 28 H 6.616060 7.046881 6.348571 5.022210 4.714612 29 H 8.890930 9.363863 8.621279 7.252575 6.821671 30 H 11.890187 12.504902 11.843048 10.464951 10.068068 31 H 10.933016 11.533986 10.876328 9.507205 9.125810 32 H 10.745672 11.213382 10.428222 9.046015 8.542775 33 O 4.524364 5.316072 5.147434 4.118698 4.453233 34 H 5.216450 6.125416 6.062318 5.069447 5.417123 35 H 4.281871 4.747825 4.239213 3.037927 3.152554 36 O 5.096049 5.515661 5.037553 3.990213 4.034474 37 H 5.837551 6.365484 5.906003 4.782499 4.772932 16 17 18 19 20 16 H 0.000000 17 N 2.677132 0.000000 18 O 2.435397 1.245828 0.000000 19 O 3.916352 1.245851 2.177796 0.000000 20 H 4.315846 2.672639 3.911855 2.431304 0.000000 21 H 4.977713 4.583645 5.672409 4.766833 2.458033 22 H 4.686438 6.202640 6.726752 7.043281 5.533109 23 H 6.251992 6.530381 7.495404 6.871814 4.619836 24 C 8.178997 8.903441 9.764220 9.345662 7.145518 25 C 9.355449 10.236912 11.055685 10.714897 8.534562 26 H 10.194132 10.949373 11.807643 11.360257 9.131705 27 H 8.201810 8.628695 9.570102 8.951240 6.675068 28 H 7.012892 8.441585 9.015485 9.184941 7.439196 29 H 9.239753 10.778169 11.337554 11.521498 9.683051 30 H 12.501452 13.934887 14.563564 14.597871 12.582464 31 H 11.538234 12.957346 13.583659 13.623921 11.634878 32 H 11.005173 12.634196 13.167375 13.393141 11.534333 33 O 6.065036 6.638039 7.474193 7.104902 5.114528 34 H 6.998721 7.407539 8.300334 7.770154 5.670053 35 H 5.054543 6.131976 6.798641 6.823356 5.118772 36 O 5.759186 6.799710 7.420720 7.457705 5.850101 37 H 6.649981 7.678989 8.338773 8.296998 6.543239 21 22 23 24 25 21 H 0.000000 22 H 3.800288 0.000000 23 H 2.163947 3.072424 0.000000 24 C 4.709503 3.939502 2.578742 0.000000 25 C 6.103199 4.918335 3.970852 1.394622 0.000000 26 H 6.727196 5.890067 4.653504 2.166750 1.089884 27 H 4.286913 4.394958 2.320036 1.091106 2.147306 28 H 5.343829 2.522279 3.794716 3.395102 3.875027 29 H 7.427238 4.641807 5.525074 3.878927 3.419470 30 H 10.184214 7.872295 8.067582 5.647127 4.374023 31 H 9.262824 6.887222 7.190192 5.047912 4.030275 32 H 9.231345 6.468887 7.229266 5.052664 4.033601 33 O 3.044657 2.765980 2.080853 3.582174 4.747758 34 H 3.545495 3.617253 2.339765 3.470467 4.542568 35 H 3.273176 1.883859 2.533294 3.392907 4.473299 36 O 4.180304 3.098408 3.457383 3.745043 4.598524 37 H 4.640317 3.417693 3.477504 3.101251 3.776760 26 27 28 29 30 26 H 0.000000 27 H 2.483676 0.000000 28 H 4.964820 4.304014 0.000000 29 H 4.317319 4.969994 2.453358 0.000000 30 H 4.445870 6.520983 5.973489 3.634339 0.000000 31 H 4.468431 6.040795 4.671237 2.339619 1.791895 32 H 4.474132 6.048152 4.675301 2.341938 1.791800 33 O 5.665547 3.852741 2.828247 5.004139 8.124882 34 H 5.397951 3.723247 3.127000 4.986880 7.890672 35 H 5.213219 3.469685 3.763389 5.400249 8.026989 36 O 5.127620 3.684581 4.747327 5.930482 8.060795 37 H 4.239930 3.107910 4.546277 5.381638 7.221386 31 32 33 34 35 31 H 0.000000 32 H 1.798018 0.000000 33 O 6.860918 7.142592 0.000000 34 H 6.590599 7.094292 0.967226 0.000000 35 H 7.379002 6.811463 3.523067 4.220912 0.000000 36 O 7.709957 6.916114 4.789944 5.391850 1.360074 37 H 6.980610 6.180820 4.872513 5.339491 1.851038 36 37 36 O 0.000000 37 H 0.966594 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988233 -0.983574 -0.476741 2 8 0 -6.258098 -0.118568 0.397189 3 6 0 -4.922787 0.065021 0.155550 4 6 0 -4.215807 -0.538393 -0.895863 5 6 0 -2.848672 -0.277569 -1.047913 6 6 0 -2.160699 0.576671 -0.176739 7 6 0 -0.674593 0.848463 -0.344150 8 6 0 0.175546 -0.376216 -0.058129 9 6 0 1.628187 -0.242034 -0.109293 10 6 0 2.313907 0.968146 0.195378 11 6 0 3.696080 1.035842 0.233703 12 6 0 4.458045 -0.116571 -0.037332 13 6 0 3.818724 -1.333141 -0.346875 14 6 0 2.437006 -1.383153 -0.379683 15 1 0 1.947759 -2.326781 -0.623730 16 1 0 4.415381 -2.216133 -0.561876 17 7 0 5.886628 -0.049801 -0.005568 18 8 0 6.545881 -1.078558 -0.248741 19 8 0 6.436411 1.034790 0.265625 20 1 0 4.201154 1.970092 0.465820 21 1 0 1.745856 1.873038 0.402462 22 1 0 -0.167207 -1.238654 -0.646230 23 1 0 -0.406671 1.656108 0.355168 24 6 0 -2.889069 1.176672 0.862858 25 6 0 -4.250236 0.927011 1.035671 26 1 0 -4.807636 1.398079 1.845145 27 1 0 -2.383810 1.854382 1.552737 28 1 0 -2.315910 -0.749753 -1.873398 29 1 0 -4.710513 -1.206229 -1.596858 30 1 0 -8.016650 -0.982649 -0.104245 31 1 0 -6.970890 -0.608694 -1.510458 32 1 0 -6.587211 -2.007102 -0.447389 33 8 0 -0.386547 1.310664 -1.696712 34 1 0 -0.959625 2.067794 -1.880733 35 1 0 -0.094789 -0.724066 1.164538 36 8 0 -0.369621 -1.099869 2.442443 37 1 0 -1.304248 -0.881536 2.556930 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0581068 0.0961053 0.0955737 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5537605928 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.53D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998549 -0.053842 0.000069 0.000180 Ang= -6.17 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25579200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 236. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1969 442. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 236. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1240 918. Error on total polarization charges = 0.02725 SCF Done: E(RB3LYP) = -1012.24869588 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0062 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 -0.000002962 -0.000000259 -0.000002604 2 8 0.000007410 -0.000008081 0.000003412 3 6 -0.000003561 0.000015262 -0.000015832 4 6 0.000002802 -0.000001993 0.000001293 5 6 -0.000001316 0.000005164 -0.000009330 6 6 0.000006328 -0.000038057 0.000026186 7 6 -0.000004018 -0.000008655 0.000002965 8 6 -0.000008258 -0.000028979 0.000054977 9 6 0.000012210 -0.000015147 0.000013720 10 6 -0.000005361 -0.000003762 -0.000033457 11 6 0.000008980 -0.000002206 -0.000006051 12 6 -0.000014000 0.000001343 0.000002810 13 6 0.000003424 -0.000000380 0.000004849 14 6 -0.000003723 0.000006739 0.000003808 15 1 -0.000001234 -0.000001807 0.000007664 16 1 0.000002670 -0.000003767 0.000004427 17 7 0.000021883 0.000003504 0.000002698 18 8 -0.000008336 0.000004396 0.000004947 19 8 -0.000011704 -0.000005766 -0.000007198 20 1 0.000002828 0.000000582 -0.000004310 21 1 -0.000002505 0.000009882 -0.000007186 22 1 0.000003846 0.000008147 -0.000018054 23 1 0.000021999 0.000002999 -0.000018004 24 6 -0.000010801 0.000018422 -0.000006811 25 6 -0.000002272 -0.000005355 0.000004076 26 1 -0.000000773 0.000003181 -0.000001287 27 1 -0.000001731 0.000010593 -0.000002059 28 1 -0.000000781 -0.000007902 -0.000002027 29 1 -0.000001254 -0.000003088 0.000002548 30 1 -0.000000162 0.000001550 0.000000048 31 1 0.000001581 -0.000003156 -0.000000606 32 1 -0.000002028 -0.000000815 0.000003630 33 8 0.000003092 0.000036245 0.000026657 34 1 -0.000021836 -0.000006869 -0.000009702 35 1 -0.000031809 0.000042175 0.000005208 36 8 0.000043938 -0.000022053 -0.000037375 37 1 -0.000002567 -0.000002087 0.000005969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054977 RMS 0.000013956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114648 RMS 0.000016869 Search for a saddle point. Step number 74 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06049 0.00053 0.00162 0.00315 0.00330 Eigenvalues --- 0.00427 0.00613 0.00730 0.01365 0.01479 Eigenvalues --- 0.01680 0.01704 0.01751 0.01800 0.01828 Eigenvalues --- 0.01996 0.02015 0.02083 0.02151 0.02293 Eigenvalues --- 0.02306 0.02396 0.02452 0.02526 0.02738 Eigenvalues --- 0.02793 0.02811 0.02865 0.03221 0.04257 Eigenvalues --- 0.04498 0.05003 0.05418 0.06457 0.06779 Eigenvalues --- 0.07630 0.07907 0.08309 0.08406 0.09753 Eigenvalues --- 0.10786 0.10796 0.11081 0.11346 0.11411 Eigenvalues --- 0.11735 0.11765 0.12360 0.12458 0.12556 Eigenvalues --- 0.12888 0.15147 0.16051 0.16949 0.17322 Eigenvalues --- 0.17818 0.18081 0.18141 0.18417 0.18847 Eigenvalues --- 0.19427 0.19803 0.21088 0.21784 0.21915 Eigenvalues --- 0.22160 0.24137 0.25585 0.27985 0.29325 Eigenvalues --- 0.32086 0.32681 0.32998 0.33155 0.33920 Eigenvalues --- 0.34068 0.34293 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36515 Eigenvalues --- 0.36714 0.36787 0.37437 0.39417 0.40389 Eigenvalues --- 0.41130 0.41965 0.44203 0.44875 0.45254 Eigenvalues --- 0.45919 0.46421 0.49085 0.49883 0.50544 Eigenvalues --- 0.51795 0.52328 0.52348 0.52581 0.68032 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D35 A30 1 0.82423 -0.52394 0.05895 -0.05490 0.05292 D44 D38 D32 R16 D33 1 0.05111 -0.05027 -0.04910 -0.04839 0.04770 RFO step: Lambda0=2.181171910D-13 Lambda=-2.13087358D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00526843 RMS(Int)= 0.00001113 Iteration 2 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00000 0.00000 0.00001 0.00001 2.70244 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 R4 2.07809 -0.00000 0.00000 -0.00000 -0.00000 2.07809 R5 2.58772 -0.00000 0.00000 -0.00001 -0.00001 2.58770 R6 2.65195 -0.00001 0.00000 0.00001 0.00001 2.65196 R7 2.65233 0.00001 0.00000 -0.00001 -0.00001 2.65232 R8 2.64576 -0.00001 0.00000 -0.00003 -0.00003 2.64572 R9 2.05462 -0.00000 0.00000 -0.00001 -0.00001 2.05462 R10 2.64695 0.00001 0.00000 0.00007 0.00007 2.64702 R11 2.05990 0.00000 0.00000 0.00002 0.00002 2.05993 R12 2.87239 0.00001 0.00000 -0.00005 -0.00005 2.87233 R13 2.65322 0.00001 0.00000 -0.00001 -0.00001 2.65321 R14 2.86864 0.00002 0.00000 -0.00021 -0.00021 2.86843 R15 2.08138 0.00000 0.00000 0.00001 0.00001 2.08139 R16 2.75539 0.00001 0.00000 0.00022 0.00022 2.75561 R17 2.75848 0.00000 0.00000 0.00010 0.00010 2.75858 R18 2.07624 0.00001 0.00000 0.00002 0.00002 2.07626 R19 2.45591 -0.00003 0.00000 -0.00060 -0.00060 2.45531 R20 2.69083 -0.00001 0.00000 -0.00010 -0.00010 2.69073 R21 2.69208 -0.00001 0.00000 0.00002 0.00002 2.69210 R22 2.61606 0.00001 0.00000 0.00007 0.00007 2.61613 R23 2.05659 0.00001 0.00000 -0.00003 -0.00003 2.05656 R24 2.66049 -0.00001 0.00000 -0.00008 -0.00008 2.66041 R25 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66216 -0.00001 0.00000 0.00001 0.00001 2.66217 R27 2.70324 0.00000 0.00000 0.00007 0.00007 2.70332 R28 2.61351 0.00000 0.00000 -0.00003 -0.00003 2.61349 R29 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06089 -0.00000 0.00000 0.00000 0.00000 2.06089 R31 2.35427 -0.00001 0.00000 -0.00003 -0.00003 2.35424 R32 2.35432 -0.00001 0.00000 -0.00005 -0.00005 2.35427 R33 3.93224 -0.00001 0.00000 -0.00019 -0.00019 3.93205 R34 2.63545 0.00001 0.00000 0.00002 0.00002 2.63547 R35 2.06189 0.00000 0.00000 -0.00000 -0.00000 2.06189 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82779 0.00001 0.00000 0.00000 0.00000 1.82779 R38 2.57017 -0.00002 0.00000 0.00073 0.00073 2.57090 R39 1.82660 0.00000 0.00000 0.00001 0.00001 1.82661 A1 1.84566 -0.00000 0.00000 -0.00001 -0.00001 1.84565 A2 1.93926 0.00000 0.00000 -0.00002 -0.00002 1.93924 A3 1.93959 0.00000 0.00000 0.00004 0.00004 1.93962 A4 1.91203 -0.00000 0.00000 0.00001 0.00001 1.91204 A5 1.91195 0.00000 0.00000 -0.00000 -0.00000 1.91194 A6 1.91412 -0.00000 0.00000 -0.00001 -0.00001 1.91411 A7 2.06136 0.00000 0.00000 0.00002 0.00002 2.06138 A8 2.17221 -0.00001 0.00000 -0.00003 -0.00003 2.17219 A9 2.02522 0.00000 0.00000 0.00002 0.00002 2.02524 A10 2.08573 0.00000 0.00000 0.00001 0.00001 2.08574 A11 2.08655 -0.00000 0.00000 0.00000 0.00000 2.08655 A12 2.11523 -0.00000 0.00000 -0.00003 -0.00003 2.11520 A13 2.08140 0.00000 0.00000 0.00003 0.00003 2.08143 A14 2.12430 0.00000 0.00000 0.00001 0.00001 2.12431 A15 2.07008 -0.00001 0.00000 -0.00012 -0.00012 2.06995 A16 2.08877 0.00000 0.00000 0.00012 0.00012 2.08889 A17 2.11853 -0.00004 0.00000 0.00000 0.00000 2.11854 A18 2.05594 -0.00000 0.00000 -0.00003 -0.00003 2.05592 A19 2.10871 0.00004 0.00000 0.00002 0.00002 2.10873 A20 1.96333 0.00001 0.00000 0.00035 0.00035 1.96368 A21 1.87446 0.00002 0.00000 0.00013 0.00013 1.87459 A22 1.93050 -0.00004 0.00000 -0.00029 -0.00029 1.93021 A23 1.91317 -0.00001 0.00000 -0.00022 -0.00022 1.91295 A24 1.89640 0.00003 0.00000 0.00028 0.00028 1.89668 A25 2.06752 0.00001 0.00000 0.00002 0.00002 2.06754 A26 1.93662 -0.00001 0.00000 0.00021 0.00021 1.93683 A27 1.85116 0.00004 0.00000 0.00086 0.00086 1.85202 A28 1.94319 -0.00001 0.00000 -0.00027 -0.00027 1.94291 A29 1.83857 -0.00003 0.00000 0.00006 0.00006 1.83863 A30 1.80142 -0.00000 0.00000 -0.00097 -0.00097 1.80045 A31 2.15299 0.00002 0.00000 0.00032 0.00032 2.15331 A32 2.09211 -0.00002 0.00000 -0.00032 -0.00032 2.09180 A33 2.03529 -0.00000 0.00000 0.00002 0.00002 2.03531 A34 2.12738 -0.00000 0.00000 -0.00004 -0.00004 2.12735 A35 2.08980 0.00000 0.00000 0.00003 0.00003 2.08982 A36 2.06600 -0.00000 0.00000 0.00001 0.00001 2.06601 A37 2.08864 0.00000 0.00000 0.00001 0.00001 2.08865 A38 2.10808 0.00000 0.00000 0.00002 0.00002 2.10810 A39 2.08645 -0.00000 0.00000 -0.00004 -0.00004 2.08642 A40 2.09852 0.00000 0.00000 0.00003 0.00003 2.09855 A41 2.09210 -0.00001 0.00000 -0.00006 -0.00006 2.09204 A42 2.09255 0.00000 0.00000 0.00003 0.00003 2.09258 A43 2.08270 -0.00001 0.00000 -0.00005 -0.00005 2.08265 A44 2.08954 0.00000 0.00000 0.00003 0.00003 2.08957 A45 2.11093 0.00000 0.00000 0.00002 0.00002 2.11095 A46 2.13383 0.00000 0.00000 0.00002 0.00002 2.13385 A47 2.07243 -0.00000 0.00000 -0.00003 -0.00003 2.07240 A48 2.07692 0.00000 0.00000 0.00001 0.00001 2.07693 A49 2.07783 -0.00000 0.00000 0.00002 0.00002 2.07785 A50 2.07850 -0.00001 0.00000 -0.00005 -0.00005 2.07844 A51 2.12686 0.00001 0.00000 0.00003 0.00003 2.12689 A52 2.11950 -0.00001 0.00000 0.00002 0.00002 2.11951 A53 2.08675 0.00000 0.00000 -0.00002 -0.00002 2.08673 A54 2.07694 0.00000 0.00000 0.00000 0.00000 2.07694 A55 2.09431 0.00000 0.00000 -0.00001 -0.00001 2.09430 A56 2.07843 -0.00000 0.00000 0.00001 0.00001 2.07844 A57 2.11043 -0.00000 0.00000 -0.00001 -0.00001 2.11042 A58 1.88344 -0.00000 0.00000 -0.00001 -0.00001 1.88343 A59 1.62275 0.00000 0.00000 0.00168 0.00168 1.62443 A60 1.81756 0.00001 0.00000 -0.00041 -0.00041 1.81715 A61 3.14677 0.00009 0.00000 0.00070 0.00070 3.14747 A62 3.13238 -0.00011 0.00000 -0.00057 -0.00057 3.13181 D1 -3.14111 0.00001 0.00000 0.00133 0.00133 -3.13977 D2 -1.06783 0.00000 0.00000 0.00132 0.00132 -1.06651 D3 1.06873 0.00000 0.00000 0.00133 0.00133 1.07006 D4 0.00084 -0.00000 0.00000 -0.00152 -0.00152 -0.00068 D5 3.13659 -0.00000 0.00000 -0.00140 -0.00140 3.13518 D6 3.14126 -0.00000 0.00000 -0.00012 -0.00012 3.14114 D7 -0.00007 -0.00000 0.00000 -0.00004 -0.00004 -0.00010 D8 0.00570 -0.00000 0.00000 -0.00024 -0.00024 0.00546 D9 -3.13563 -0.00000 0.00000 -0.00016 -0.00016 -3.13578 D10 -3.13771 0.00000 0.00000 0.00012 0.00012 -3.13759 D11 -0.00277 -0.00000 0.00000 -0.00008 -0.00008 -0.00285 D12 -0.00165 0.00000 0.00000 0.00022 0.00022 -0.00143 D13 3.13328 -0.00000 0.00000 0.00003 0.00003 3.13331 D14 -0.00244 0.00000 0.00000 0.00010 0.00010 -0.00234 D15 -3.13533 0.00000 0.00000 0.00019 0.00019 -3.13514 D16 3.13889 -0.00000 0.00000 0.00002 0.00002 3.13891 D17 0.00600 0.00000 0.00000 0.00011 0.00011 0.00611 D18 3.13555 0.00002 0.00000 0.00139 0.00139 3.13693 D19 -0.00479 -0.00000 0.00000 0.00005 0.00005 -0.00474 D20 -0.01485 0.00002 0.00000 0.00130 0.00130 -0.01355 D21 3.12800 -0.00000 0.00000 -0.00004 -0.00004 3.12796 D22 -1.18205 0.00000 0.00000 0.00319 0.00319 -1.17886 D23 2.99456 -0.00001 0.00000 0.00316 0.00316 2.99772 D24 0.94215 0.00002 0.00000 0.00359 0.00359 0.94574 D25 1.95825 0.00002 0.00000 0.00457 0.00457 1.96282 D26 -0.14833 0.00001 0.00000 0.00454 0.00454 -0.14379 D27 -2.20074 0.00004 0.00000 0.00496 0.00496 -2.19578 D28 0.00895 0.00000 0.00000 -0.00007 -0.00007 0.00888 D29 -3.13183 0.00001 0.00000 0.00021 0.00021 -3.13162 D30 -3.13139 -0.00002 0.00000 -0.00140 -0.00140 -3.13279 D31 0.01102 -0.00001 0.00000 -0.00112 -0.00112 0.00989 D32 -3.08451 -0.00003 0.00000 -0.00004 -0.00004 -3.08455 D33 0.91921 -0.00002 0.00000 0.00012 0.00012 0.91933 D34 -1.02525 -0.00003 0.00000 0.00071 0.00071 -1.02454 D35 -1.00032 0.00000 0.00000 0.00020 0.00020 -1.00013 D36 3.00339 0.00001 0.00000 0.00036 0.00036 3.00376 D37 1.05893 -0.00000 0.00000 0.00095 0.00095 1.05988 D38 1.05521 -0.00000 0.00000 -0.00011 -0.00011 1.05510 D39 -1.22426 0.00000 0.00000 0.00006 0.00006 -1.22420 D40 3.11446 -0.00001 0.00000 0.00065 0.00065 3.11511 D41 0.93813 -0.00002 0.00000 -0.00422 -0.00422 0.93392 D42 3.10129 -0.00001 0.00000 -0.00378 -0.00378 3.09751 D43 0.51882 -0.00001 0.00000 -0.00676 -0.00676 0.51206 D44 -2.70575 -0.00001 0.00000 -0.00631 -0.00631 -2.71206 D45 2.79531 -0.00002 0.00000 -0.00671 -0.00671 2.78860 D46 -0.42926 -0.00002 0.00000 -0.00626 -0.00626 -0.43552 D47 -1.54705 -0.00005 0.00000 -0.00793 -0.00793 -1.55498 D48 1.51157 -0.00005 0.00000 -0.00748 -0.00748 1.50409 D49 0.59187 -0.00000 0.00000 0.01147 0.01147 0.60335 D50 2.79919 0.00003 0.00000 0.01205 0.01205 2.81124 D51 -1.44656 -0.00002 0.00000 0.01118 0.01118 -1.43538 D52 3.05642 -0.00000 0.00000 0.00024 0.00024 3.05666 D53 -0.08889 -0.00001 0.00000 -0.00032 -0.00032 -0.08921 D54 -0.00469 -0.00000 0.00000 -0.00019 -0.00019 -0.00488 D55 3.13318 -0.00001 0.00000 -0.00075 -0.00075 3.13244 D56 -3.06034 0.00001 0.00000 -0.00021 -0.00021 -3.06055 D57 0.08463 -0.00000 0.00000 -0.00056 -0.00056 0.08407 D58 0.00374 0.00001 0.00000 0.00023 0.00023 0.00397 D59 -3.13447 -0.00000 0.00000 -0.00013 -0.00013 -3.13460 D60 0.00263 -0.00000 0.00000 0.00004 0.00004 0.00267 D61 3.13878 -0.00000 0.00000 -0.00033 -0.00033 3.13845 D62 -3.13529 -0.00000 0.00000 0.00059 0.00059 -3.13470 D63 0.00086 0.00000 0.00000 0.00022 0.00022 0.00108 D64 0.00060 0.00001 0.00000 0.00008 0.00008 0.00068 D65 3.13606 0.00001 0.00000 -0.00004 -0.00004 3.13603 D66 -3.13562 0.00000 0.00000 0.00044 0.00044 -3.13517 D67 -0.00015 0.00000 0.00000 0.00033 0.00033 0.00018 D68 -0.00153 0.00000 0.00000 -0.00004 -0.00004 -0.00157 D69 3.13384 0.00000 0.00000 0.00021 0.00021 3.13405 D70 -3.13700 0.00000 0.00000 0.00008 0.00008 -3.13692 D71 -0.00162 0.00000 0.00000 0.00032 0.00032 -0.00130 D72 -3.14071 -0.00000 0.00000 0.00092 0.00092 -3.13979 D73 0.00205 -0.00000 0.00000 0.00090 0.00090 0.00295 D74 -0.00522 -0.00000 0.00000 0.00080 0.00080 -0.00442 D75 3.13753 -0.00000 0.00000 0.00079 0.00079 3.13832 D76 -0.00074 -0.00001 0.00000 -0.00012 -0.00012 -0.00086 D77 3.13747 0.00000 0.00000 0.00023 0.00023 3.13771 D78 -3.13603 -0.00001 0.00000 -0.00037 -0.00037 -3.13640 D79 0.00218 0.00000 0.00000 -0.00002 -0.00002 0.00216 D80 -2.12055 0.00001 0.00000 0.00344 0.00344 -2.11711 D81 -0.00584 -0.00000 0.00000 -0.00007 -0.00007 -0.00591 D82 -3.14065 0.00000 0.00000 0.00013 0.00013 -3.14052 D83 3.13494 -0.00001 0.00000 -0.00034 -0.00034 3.13460 D84 0.00013 -0.00000 0.00000 -0.00014 -0.00014 -0.00001 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.036473 0.001800 NO RMS Displacement 0.005269 0.001200 NO Predicted change in Energy=-1.065427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977294 -0.998323 -0.690029 2 8 0 -6.256387 -0.364338 0.369905 3 6 0 -4.926683 -0.099651 0.177656 4 6 0 -4.216623 -0.408991 -0.992616 5 6 0 -2.855909 -0.090971 -1.079093 6 6 0 -2.177397 0.534174 -0.025101 7 6 0 -0.698487 0.870643 -0.124774 8 6 0 0.178217 -0.367983 -0.160015 9 6 0 1.627441 -0.194142 -0.181782 10 6 0 2.291838 0.918596 0.407968 11 6 0 3.672737 1.004230 0.456390 12 6 0 4.454770 -0.029912 -0.092205 13 6 0 3.836823 -1.146643 -0.688578 14 6 0 2.456132 -1.216449 -0.727349 15 1 0 1.983370 -2.081605 -1.193569 16 1 0 4.448811 -1.937060 -1.115913 17 7 0 5.882019 0.057541 -0.050537 18 8 0 6.559278 -0.865280 -0.542236 19 8 0 6.412600 1.053479 0.477359 20 1 0 4.161406 1.863646 0.908505 21 1 0 1.707967 1.732953 0.832562 22 1 0 -0.152736 -1.061805 -0.945030 23 1 0 -0.439638 1.481711 0.754275 24 6 0 -2.908841 0.842528 1.132988 25 6 0 -4.263668 0.530298 1.242326 26 1 0 -4.823546 0.774473 2.144969 27 1 0 -2.411156 1.338139 1.967967 28 1 0 -2.320909 -0.332663 -1.997571 29 1 0 -4.704095 -0.891911 -1.835993 30 1 0 -8.002873 -1.109620 -0.326444 31 1 0 -6.973988 -0.377698 -1.597895 32 1 0 -6.558004 -1.989161 -0.917455 33 8 0 -0.432524 1.664958 -1.318382 34 1 0 -1.024627 2.429654 -1.304860 35 1 0 -0.073555 -1.019261 0.935710 36 8 0 -0.327878 -1.712669 2.078234 37 1 0 -1.268072 -1.559749 2.242445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430071 0.000000 3 C 2.401145 1.369354 0.000000 4 C 2.839045 2.453384 1.403358 0.000000 5 C 4.237980 3.706423 2.422312 1.400056 0.000000 6 C 5.082292 4.195415 2.828677 2.446239 1.400744 7 C 6.575406 5.714905 4.348629 3.842902 2.547528 8 C 7.202748 6.456388 5.123087 4.473200 3.182351 9 C 8.657165 7.904940 6.564653 5.903956 4.573428 10 C 9.528746 8.644045 7.293622 6.788534 5.452512 11 C 10.897141 10.023371 8.674461 8.144865 6.795616 12 C 11.488573 10.726335 9.385592 8.726253 7.377242 13 C 10.815135 10.178668 8.868235 8.092871 6.786723 14 C 9.436022 8.822587 7.521451 6.726664 5.441342 15 H 9.039943 8.560786 7.318281 6.424791 5.233962 16 H 11.472510 10.921646 9.641020 8.799997 7.534476 17 N 12.918426 12.153010 10.812253 10.153213 8.799510 18 O 13.538033 12.857847 11.533938 10.794957 9.462216 19 O 13.596395 12.748528 11.401704 10.829590 9.467712 20 H 11.611064 10.666977 9.326416 8.886535 7.550747 21 H 9.231030 8.248855 6.914182 6.558960 5.273527 22 H 6.829616 6.282521 4.997672 4.116261 2.875350 23 H 7.139855 6.114753 4.792365 4.570776 3.416568 24 C 4.823322 3.639352 2.423230 2.791915 2.401567 25 C 3.665303 2.352110 1.403548 2.424756 2.785093 26 H 3.977266 2.549662 2.155238 3.407841 3.874940 27 H 5.776990 4.498670 3.405925 3.882940 3.394810 28 H 4.882079 4.592814 3.402348 2.146973 1.090066 29 H 2.547940 2.748442 2.175317 1.087256 2.151788 30 H 1.093798 2.022514 3.276752 3.907731 5.300506 31 H 1.099730 2.094604 2.724215 2.823190 4.160521 32 H 1.099677 2.094832 2.725936 2.825713 4.163504 33 O 7.093794 6.394195 5.054645 4.327446 3.002223 34 H 6.896614 6.162997 4.880704 4.283017 3.123798 35 H 7.092608 6.243114 4.997317 4.610410 3.558462 36 O 7.237977 6.315347 5.230969 5.123674 4.357701 37 H 6.442812 5.460650 4.447547 4.525905 3.963730 6 7 8 9 10 6 C 0.000000 7 C 1.519974 0.000000 8 C 2.526065 1.517908 0.000000 9 C 3.877085 2.558703 1.459776 0.000000 10 C 4.506595 3.037789 2.538757 1.423873 0.000000 11 C 5.888706 4.411712 3.804550 2.454912 1.384399 12 C 6.656450 5.231454 4.290431 2.833510 2.414149 13 C 6.279824 4.995634 3.777710 2.458754 2.802607 14 C 5.002742 3.830231 2.496129 1.424599 2.423707 15 H 5.051692 4.129219 2.695053 2.170924 3.414861 16 H 7.155662 5.946447 4.649056 3.445357 3.889668 17 N 8.073538 6.630966 5.720701 4.264036 3.720355 18 O 8.863148 7.474146 6.411813 4.990327 4.721879 19 O 8.620336 7.138876 6.426067 4.988864 4.123552 20 H 6.543664 5.066782 4.689104 3.441540 2.153820 21 H 4.155564 2.729668 2.781955 2.179237 1.088284 22 H 2.737274 2.169105 1.098711 2.122361 3.424695 23 H 2.127219 1.101424 2.153843 2.820905 2.810337 24 C 1.404017 2.543309 3.559090 4.835407 5.251524 25 C 2.441088 3.833446 4.743817 6.103938 6.619787 26 H 3.430605 4.709256 5.624570 6.925838 7.325752 27 H 2.161787 2.744331 3.760852 4.824891 4.972702 28 H 2.159315 2.754554 3.102175 4.348074 5.350673 29 H 3.420124 4.698910 5.188484 6.581158 7.566794 30 H 6.060449 7.570745 8.216323 9.674812 10.518275 31 H 5.129568 6.565847 7.295315 8.719154 9.568668 32 H 5.133540 6.568163 6.969836 8.412183 9.409119 33 O 2.448638 1.458208 2.418195 2.998595 3.310512 34 H 2.561153 1.982292 3.253348 3.896033 4.026911 35 H 2.786121 2.255417 1.299294 2.196133 3.103045 36 O 3.590688 3.415274 2.659712 3.352144 4.071394 37 H 3.217631 3.440197 3.046945 4.015689 4.709613 11 12 13 14 15 11 C 0.000000 12 C 1.407829 0.000000 13 C 2.442157 1.408761 0.000000 14 C 2.795135 2.409529 1.382998 0.000000 15 H 3.885704 3.395623 2.136459 1.090577 0.000000 16 H 3.424268 2.164538 1.087153 2.154305 2.470895 17 N 2.456445 1.430533 2.457637 3.717234 4.591506 18 O 3.581122 2.308532 2.740865 4.122305 4.779395 19 O 2.740385 2.308948 3.582537 4.717789 5.677924 20 H 1.087107 2.161723 3.423138 3.882134 4.972681 21 H 2.129053 3.392317 3.890754 3.419363 4.328036 22 H 4.568011 4.798043 3.998693 2.622497 2.380066 23 H 4.150706 5.191990 5.222853 4.226200 4.728878 24 C 6.618241 7.515651 7.264909 6.040131 6.156066 25 C 7.989295 8.837758 8.494615 7.217094 7.195908 26 H 8.665502 9.578055 9.312447 8.075128 8.101674 27 H 6.277748 7.297726 7.229704 6.122184 6.403266 28 H 6.613093 7.044991 6.347731 5.021420 4.715086 29 H 8.889414 9.363153 8.621411 7.252811 6.822776 30 H 11.891218 12.506539 11.845291 10.467231 10.070835 31 H 10.930808 11.532760 10.876202 9.507287 9.126940 32 H 10.747833 11.216099 10.431427 9.049192 8.546336 33 O 4.521012 5.316177 5.150639 4.122640 4.459692 34 H 5.215272 6.127298 6.066580 5.073782 5.423272 35 H 4.284737 4.747752 4.236225 3.033804 3.145369 36 O 5.100670 5.515088 5.031935 3.983496 4.022769 37 H 5.845988 6.367253 5.900976 4.775692 4.759244 16 17 18 19 20 16 H 0.000000 17 N 2.677227 0.000000 18 O 2.435548 1.245811 0.000000 19 O 3.916415 1.245826 2.177779 0.000000 20 H 4.315813 2.672506 3.911710 2.431077 0.000000 21 H 4.977728 4.583621 5.672398 4.766700 2.458091 22 H 4.687164 6.202525 6.726961 7.042816 5.532240 23 H 6.251603 6.529880 7.494941 6.871189 4.619444 24 C 8.180386 8.904839 9.765668 9.346851 7.147130 25 C 9.357159 10.238650 11.057507 10.716416 8.536458 26 H 10.196193 10.951866 11.810104 11.362647 9.134796 27 H 8.203437 8.630819 9.572087 8.953302 6.678112 28 H 7.012882 8.439859 9.014400 9.182638 7.435688 29 H 9.240483 10.777528 11.337464 11.520288 9.681036 30 H 12.504093 13.936593 14.565800 14.599006 12.583127 31 H 11.538815 12.956105 13.583131 13.621882 11.631967 32 H 11.008727 12.637038 13.170687 13.395512 11.536204 33 O 6.069840 6.638123 7.475948 7.103120 5.109079 34 H 7.004456 7.409588 8.303842 7.770618 5.666946 35 H 5.050080 6.131970 6.797243 6.824701 5.123162 36 O 5.750624 6.799127 7.417402 7.459786 5.857641 37 H 6.641060 7.680963 8.336915 8.302844 6.555780 21 22 23 24 25 21 H 0.000000 22 H 3.799041 0.000000 23 H 2.163668 3.072364 0.000000 24 C 4.711478 3.942177 2.578554 0.000000 25 C 6.105301 4.921288 3.970715 1.394631 0.000000 26 H 6.730658 5.893766 4.653264 2.166756 1.089885 27 H 4.290943 4.398379 2.319600 1.091105 2.147315 28 H 5.339313 2.518027 3.795233 3.395165 3.875042 29 H 7.424663 4.640856 5.525320 3.878926 3.419460 30 H 10.184494 7.874617 8.067557 5.647122 4.374018 31 H 9.259498 6.886487 7.189425 5.046989 4.029535 32 H 9.232712 6.472110 7.230217 5.053630 4.034391 33 O 3.035273 2.766389 2.080754 3.580189 4.745771 34 H 3.538507 3.616621 2.341120 3.465881 4.537300 35 H 3.280113 1.882887 2.534127 3.397650 4.477967 36 O 4.191499 3.097486 3.459685 3.752851 4.606526 37 H 4.656872 3.413491 3.485890 3.113511 3.787100 26 27 28 29 30 26 H 0.000000 27 H 2.483682 0.000000 28 H 4.964835 4.304093 0.000000 29 H 4.317310 4.969990 2.453251 0.000000 30 H 4.445875 6.520978 5.973362 3.634292 0.000000 31 H 4.467765 6.039777 4.670430 2.339556 1.791899 32 H 4.474870 6.049210 4.675855 2.341933 1.791796 33 O 5.662935 3.849920 2.831569 5.005179 8.123571 34 H 5.391913 3.718234 3.128992 4.985316 7.885409 35 H 5.219406 3.476674 3.758478 5.398190 8.029650 36 O 5.138226 3.695894 4.742233 5.928414 8.065464 37 H 4.254349 3.127256 4.537835 5.374562 7.222144 31 32 33 34 35 31 H 0.000000 32 H 1.798014 0.000000 33 O 6.858668 7.143867 0.000000 34 H 6.584982 7.091846 0.967227 0.000000 35 H 7.378803 6.813443 3.523467 4.221339 0.000000 36 O 7.711475 6.918459 4.791274 5.393479 1.360461 37 H 6.978749 6.176791 4.876101 5.343966 1.851095 36 37 36 O 0.000000 37 H 0.966600 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989090 -0.970471 -0.500414 2 8 0 -6.259253 -0.125003 0.392685 3 6 0 -4.923517 0.062607 0.156589 4 6 0 -4.215442 -0.520135 -0.905699 5 6 0 -2.848004 -0.257022 -1.050756 6 6 0 -2.160716 0.579312 -0.161789 7 6 0 -0.674668 0.855050 -0.322881 8 6 0 0.175919 -0.375686 -0.066294 9 6 0 1.628556 -0.239823 -0.114617 10 6 0 2.313848 0.965122 0.210801 11 6 0 3.696038 1.032532 0.250382 12 6 0 4.458332 -0.114797 -0.040349 13 6 0 3.819422 -1.326053 -0.370896 14 6 0 2.437734 -1.375853 -0.404700 15 1 0 1.948747 -2.315316 -0.664814 16 1 0 4.416352 -2.205098 -0.600802 17 7 0 5.886927 -0.048068 -0.007356 18 8 0 6.546586 -1.071983 -0.269070 19 8 0 6.436224 1.031663 0.283394 20 1 0 4.200864 1.962871 0.498217 21 1 0 1.745542 1.866290 0.432809 22 1 0 -0.166411 -1.224114 -0.674691 23 1 0 -0.406542 1.645864 0.395350 24 6 0 -2.890141 1.158726 0.888679 25 6 0 -4.251663 0.906363 1.054718 26 1 0 -4.809890 1.361505 1.872690 27 1 0 -2.385487 1.822411 1.592494 28 1 0 -2.314534 -0.712884 -1.884928 29 1 0 -4.709585 -1.173590 -1.620502 30 1 0 -8.018230 -0.975536 -0.129958 31 1 0 -6.969094 -0.574234 -1.526086 32 1 0 -6.589829 -1.995069 -0.491562 33 8 0 -0.387278 1.349814 -1.664145 34 1 0 -0.963212 2.108749 -1.831014 35 1 0 -0.093882 -0.753911 1.147097 36 8 0 -0.367307 -1.162381 2.415658 37 1 0 -1.304726 -0.957581 2.532352 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0582316 0.0961078 0.0955379 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4944859556 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999941 -0.010899 -0.000007 -0.000028 Ang= -1.25 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2265 1865. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 988. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1857 1162. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869152 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0062 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 0.000000553 -0.000001017 0.000000978 2 8 -0.000000218 0.000000422 -0.000000253 3 6 -0.000000194 0.000000550 0.000004492 4 6 0.000001931 -0.000001619 -0.000001630 5 6 -0.000000404 -0.000002026 -0.000000770 6 6 0.000002467 -0.000007478 0.000002786 7 6 -0.000010604 -0.000000417 -0.000000351 8 6 0.000007999 0.000003594 -0.000015738 9 6 0.000000466 0.000004608 -0.000011141 10 6 -0.000000821 -0.000000555 0.000008261 11 6 -0.000001165 0.000000980 0.000000019 12 6 -0.000000015 0.000000080 -0.000001427 13 6 0.000001382 -0.000000343 0.000001598 14 6 -0.000000872 0.000001816 -0.000004068 15 1 0.000000118 -0.000000523 0.000001100 16 1 -0.000000202 -0.000000335 0.000002399 17 7 -0.000000031 0.000000175 0.000000124 18 8 0.000002608 -0.000000420 0.000000743 19 8 -0.000001882 0.000002152 -0.000001456 20 1 -0.000000276 0.000000899 -0.000001403 21 1 -0.000001532 0.000001116 -0.000003486 22 1 -0.000002441 -0.000010835 0.000008543 23 1 -0.000005920 -0.000001216 -0.000001937 24 6 0.000002431 0.000003847 -0.000002662 25 6 -0.000001030 -0.000000010 -0.000000842 26 1 -0.000000169 0.000001532 -0.000000771 27 1 -0.000000057 0.000000121 -0.000000838 28 1 0.000003703 0.000000329 -0.000001713 29 1 0.000000121 -0.000001940 0.000001986 30 1 0.000000109 -0.000000923 0.000000888 31 1 0.000000235 -0.000001915 -0.000001041 32 1 0.000000252 -0.000001601 0.000001436 33 8 0.000011036 -0.000004551 -0.000009889 34 1 0.000001282 -0.000001482 0.000005039 35 1 0.000003438 0.000002605 0.000012153 36 8 -0.000009431 0.000006700 0.000007275 37 1 -0.000002866 0.000007680 0.000001594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015738 RMS 0.000004060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032498 RMS 0.000005922 Search for a saddle point. Step number 75 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06050 -0.00032 0.00150 0.00313 0.00340 Eigenvalues --- 0.00425 0.00651 0.00760 0.01364 0.01477 Eigenvalues --- 0.01704 0.01709 0.01755 0.01800 0.01828 Eigenvalues --- 0.01995 0.02015 0.02083 0.02151 0.02286 Eigenvalues --- 0.02295 0.02398 0.02423 0.02506 0.02738 Eigenvalues --- 0.02793 0.02812 0.02866 0.03221 0.04247 Eigenvalues --- 0.04361 0.04902 0.05439 0.06457 0.06679 Eigenvalues --- 0.07634 0.07910 0.08309 0.08406 0.09715 Eigenvalues --- 0.10786 0.10797 0.11082 0.11347 0.11410 Eigenvalues --- 0.11736 0.11763 0.12360 0.12457 0.12555 Eigenvalues --- 0.12883 0.15173 0.16067 0.16955 0.17321 Eigenvalues --- 0.17818 0.18081 0.18143 0.18417 0.18847 Eigenvalues --- 0.19427 0.19803 0.21103 0.21783 0.21914 Eigenvalues --- 0.22167 0.24147 0.25586 0.27984 0.29326 Eigenvalues --- 0.32085 0.32681 0.33000 0.33155 0.33928 Eigenvalues --- 0.34071 0.34291 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36518 Eigenvalues --- 0.36714 0.36787 0.37436 0.39419 0.40389 Eigenvalues --- 0.41135 0.41964 0.44202 0.44875 0.45252 Eigenvalues --- 0.45920 0.46422 0.49086 0.49883 0.50549 Eigenvalues --- 0.51795 0.52328 0.52347 0.52582 0.68032 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D35 1 0.82385 -0.52411 0.05970 0.05452 -0.05324 D44 D33 D38 R16 D39 1 0.05234 0.04973 -0.04889 -0.04864 0.04839 RFO step: Lambda0=1.138395385D-10 Lambda=-3.19860559D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08621306 RMS(Int)= 0.02720429 Iteration 2 RMS(Cart)= 0.02538232 RMS(Int)= 0.00307526 Iteration 3 RMS(Cart)= 0.00308984 RMS(Int)= 0.00003636 Iteration 4 RMS(Cart)= 0.00003429 RMS(Int)= 0.00001206 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00000 0.00000 -0.00017 -0.00017 2.70227 R2 2.06698 -0.00000 0.00000 0.00004 0.00004 2.06701 R3 2.07819 0.00000 0.00000 0.00024 0.00024 2.07843 R4 2.07809 0.00000 0.00000 0.00008 0.00008 2.07816 R5 2.58770 -0.00000 0.00000 0.00062 0.00062 2.58833 R6 2.65196 0.00000 0.00000 -0.00053 -0.00053 2.65143 R7 2.65232 -0.00000 0.00000 0.00042 0.00042 2.65274 R8 2.64572 -0.00000 0.00000 0.00061 0.00061 2.64633 R9 2.05462 -0.00000 0.00000 -0.00019 -0.00019 2.05442 R10 2.64702 -0.00000 0.00000 -0.00064 -0.00063 2.64639 R11 2.05993 0.00000 0.00000 0.00026 0.00026 2.06019 R12 2.87233 -0.00001 0.00000 0.00024 0.00024 2.87257 R13 2.65321 -0.00000 0.00000 -0.00029 -0.00029 2.65292 R14 2.86843 -0.00001 0.00000 0.00133 0.00133 2.86976 R15 2.08139 -0.00000 0.00000 -0.00016 -0.00015 2.08123 R16 2.75561 0.00000 0.00000 -0.00249 -0.00248 2.75313 R17 2.75858 -0.00000 0.00000 -0.00005 -0.00005 2.75853 R18 2.07626 0.00000 0.00000 0.00054 0.00054 2.07680 R19 2.45531 0.00001 0.00000 -0.00463 -0.00463 2.45068 R20 2.69073 -0.00000 0.00000 -0.00051 -0.00051 2.69022 R21 2.69210 0.00000 0.00000 -0.00015 -0.00015 2.69195 R22 2.61613 -0.00000 0.00000 0.00012 0.00012 2.61625 R23 2.05656 0.00000 0.00000 -0.00028 -0.00028 2.05628 R24 2.66041 0.00000 0.00000 -0.00023 -0.00023 2.66018 R25 2.05433 -0.00000 0.00000 -0.00004 -0.00004 2.05429 R26 2.66217 0.00000 0.00000 0.00001 0.00001 2.66219 R27 2.70332 0.00000 0.00000 0.00032 0.00032 2.70364 R28 2.61349 0.00000 0.00000 0.00014 0.00014 2.61363 R29 2.05442 -0.00000 0.00000 0.00001 0.00001 2.05444 R30 2.06089 0.00000 0.00000 0.00004 0.00004 2.06093 R31 2.35424 0.00000 0.00000 -0.00004 -0.00004 2.35420 R32 2.35427 -0.00000 0.00000 -0.00022 -0.00022 2.35405 R33 3.93205 -0.00000 0.00000 -0.00295 -0.00296 3.92910 R34 2.63547 0.00000 0.00000 -0.00027 -0.00027 2.63520 R35 2.06189 -0.00000 0.00000 -0.00036 -0.00036 2.06153 R36 2.05958 0.00000 0.00000 0.00009 0.00009 2.05968 R37 1.82779 -0.00000 0.00000 0.00006 0.00006 1.82785 R38 2.57090 0.00000 0.00000 0.00693 0.00693 2.57783 R39 1.82661 0.00000 0.00000 0.00005 0.00005 1.82665 A1 1.84565 -0.00000 0.00000 0.00002 0.00002 1.84567 A2 1.93924 -0.00000 0.00000 -0.00031 -0.00031 1.93893 A3 1.93962 0.00000 0.00000 0.00086 0.00086 1.94048 A4 1.91204 0.00000 0.00000 0.00014 0.00014 1.91218 A5 1.91194 0.00000 0.00000 -0.00022 -0.00022 1.91172 A6 1.91411 -0.00000 0.00000 -0.00047 -0.00047 1.91364 A7 2.06138 -0.00000 0.00000 -0.00035 -0.00035 2.06103 A8 2.17219 -0.00000 0.00000 -0.00034 -0.00034 2.17185 A9 2.02524 0.00000 0.00000 0.00019 0.00019 2.02543 A10 2.08574 0.00000 0.00000 0.00015 0.00015 2.08589 A11 2.08655 0.00000 0.00000 -0.00022 -0.00021 2.08634 A12 2.11520 -0.00000 0.00000 -0.00025 -0.00025 2.11495 A13 2.08143 0.00000 0.00000 0.00046 0.00046 2.08189 A14 2.12431 -0.00000 0.00000 -0.00031 -0.00031 2.12400 A15 2.06995 0.00000 0.00000 0.00216 0.00216 2.07211 A16 2.08889 -0.00000 0.00000 -0.00189 -0.00189 2.08700 A17 2.11854 -0.00001 0.00000 -0.00311 -0.00312 2.11542 A18 2.05592 0.00000 0.00000 0.00082 0.00081 2.05673 A19 2.10873 0.00000 0.00000 0.00230 0.00229 2.11102 A20 1.96368 -0.00001 0.00000 -0.00542 -0.00542 1.95826 A21 1.87459 0.00000 0.00000 0.00307 0.00306 1.87765 A22 1.93021 0.00001 0.00000 0.00299 0.00299 1.93319 A23 1.91295 -0.00000 0.00000 -0.00111 -0.00111 1.91183 A24 1.89668 -0.00000 0.00000 0.00111 0.00111 1.89779 A25 2.06754 -0.00001 0.00000 -0.00220 -0.00220 2.06534 A26 1.93683 0.00001 0.00000 -0.00080 -0.00075 1.93608 A27 1.85202 -0.00003 0.00000 -0.00573 -0.00572 1.84630 A28 1.94291 -0.00000 0.00000 0.00204 0.00200 1.94491 A29 1.83863 0.00003 0.00000 0.00481 0.00479 1.84342 A30 1.80045 0.00000 0.00000 0.00241 0.00240 1.80285 A31 2.15331 -0.00001 0.00000 -0.00070 -0.00071 2.15261 A32 2.09180 0.00001 0.00000 0.00053 0.00052 2.09232 A33 2.03531 0.00000 0.00000 0.00063 0.00062 2.03594 A34 2.12735 -0.00000 0.00000 -0.00043 -0.00043 2.12691 A35 2.08982 -0.00000 0.00000 -0.00055 -0.00055 2.08927 A36 2.06601 0.00000 0.00000 0.00096 0.00095 2.06696 A37 2.08865 0.00000 0.00000 0.00003 0.00003 2.08869 A38 2.10810 -0.00000 0.00000 0.00035 0.00034 2.10844 A39 2.08642 -0.00000 0.00000 -0.00040 -0.00040 2.08601 A40 2.09855 0.00000 0.00000 0.00032 0.00032 2.09886 A41 2.09204 -0.00000 0.00000 -0.00100 -0.00100 2.09103 A42 2.09258 0.00000 0.00000 0.00068 0.00068 2.09326 A43 2.08265 -0.00000 0.00000 -0.00031 -0.00032 2.08233 A44 2.08957 0.00000 0.00000 0.00019 0.00019 2.08976 A45 2.11095 0.00000 0.00000 0.00013 0.00013 2.11109 A46 2.13385 -0.00000 0.00000 -0.00023 -0.00022 2.13363 A47 2.07240 0.00000 0.00000 -0.00008 -0.00008 2.07232 A48 2.07693 0.00000 0.00000 0.00030 0.00030 2.07723 A49 2.07785 0.00000 0.00000 0.00067 0.00067 2.07852 A50 2.07844 -0.00000 0.00000 -0.00080 -0.00080 2.07764 A51 2.12689 0.00000 0.00000 0.00013 0.00013 2.12703 A52 2.11951 -0.00000 0.00000 -0.00059 -0.00059 2.11892 A53 2.08673 0.00000 0.00000 0.00037 0.00037 2.08710 A54 2.07694 0.00000 0.00000 0.00022 0.00022 2.07716 A55 2.09430 -0.00000 0.00000 0.00016 0.00016 2.09446 A56 2.07844 0.00000 0.00000 -0.00015 -0.00015 2.07829 A57 2.11042 0.00000 0.00000 -0.00003 -0.00003 2.11039 A58 1.88343 -0.00001 0.00000 -0.00086 -0.00086 1.88257 A59 1.62443 -0.00001 0.00000 -0.00267 -0.00268 1.62175 A60 1.81715 -0.00001 0.00000 -0.01722 -0.01722 1.79993 A61 3.14747 -0.00003 0.00000 -0.00421 -0.00419 3.14327 A62 3.13181 0.00003 0.00000 0.02780 0.02779 3.15960 D1 -3.13977 -0.00000 0.00000 0.01219 0.01219 -3.12758 D2 -1.06651 -0.00000 0.00000 0.01221 0.01221 -1.05430 D3 1.07006 -0.00000 0.00000 0.01199 0.01199 1.08204 D4 -0.00068 -0.00000 0.00000 -0.01807 -0.01807 -0.01875 D5 3.13518 -0.00000 0.00000 -0.01899 -0.01899 3.11620 D6 3.14114 -0.00000 0.00000 -0.00224 -0.00224 3.13890 D7 -0.00010 -0.00000 0.00000 -0.00072 -0.00071 -0.00082 D8 0.00546 0.00000 0.00000 -0.00129 -0.00129 0.00417 D9 -3.13578 0.00000 0.00000 0.00023 0.00023 -3.13555 D10 -3.13759 0.00000 0.00000 0.00249 0.00248 -3.13511 D11 -0.00285 0.00000 0.00000 -0.00028 -0.00028 -0.00314 D12 -0.00143 0.00000 0.00000 0.00161 0.00161 0.00018 D13 3.13331 0.00000 0.00000 -0.00116 -0.00115 3.13216 D14 -0.00234 -0.00000 0.00000 -0.00016 -0.00016 -0.00250 D15 -3.13514 0.00000 0.00000 0.00414 0.00415 -3.13099 D16 3.13891 -0.00000 0.00000 -0.00165 -0.00165 3.13726 D17 0.00611 0.00000 0.00000 0.00265 0.00266 0.00877 D18 3.13693 0.00000 0.00000 -0.00423 -0.00423 3.13270 D19 -0.00474 0.00000 0.00000 0.00125 0.00125 -0.00349 D20 -0.01355 -0.00000 0.00000 -0.00856 -0.00855 -0.02210 D21 3.12796 -0.00000 0.00000 -0.00308 -0.00308 3.12489 D22 -1.17886 -0.00001 0.00000 -0.08637 -0.08637 -1.26523 D23 2.99772 -0.00000 0.00000 -0.08373 -0.08372 2.91400 D24 0.94574 -0.00001 0.00000 -0.08658 -0.08658 0.85915 D25 1.96282 -0.00001 0.00000 -0.09202 -0.09202 1.87080 D26 -0.14379 -0.00000 0.00000 -0.08938 -0.08937 -0.23316 D27 -2.19578 -0.00001 0.00000 -0.09223 -0.09223 -2.28801 D28 0.00888 0.00000 0.00000 -0.00092 -0.00092 0.00796 D29 -3.13162 -0.00000 0.00000 -0.00059 -0.00059 -3.13221 D30 -3.13279 0.00000 0.00000 0.00453 0.00454 -3.12825 D31 0.00989 -0.00000 0.00000 0.00487 0.00487 0.01477 D32 -3.08455 -0.00000 0.00000 -0.03035 -0.03036 -3.11491 D33 0.91933 -0.00000 0.00000 -0.03044 -0.03043 0.88890 D34 -1.02454 0.00000 0.00000 -0.02988 -0.02989 -1.05443 D35 -1.00013 -0.00001 0.00000 -0.03072 -0.03073 -1.03085 D36 3.00376 -0.00001 0.00000 -0.03081 -0.03080 2.97296 D37 1.05988 -0.00000 0.00000 -0.03025 -0.03026 1.02962 D38 1.05510 -0.00001 0.00000 -0.03131 -0.03132 1.02378 D39 -1.22420 -0.00001 0.00000 -0.03140 -0.03139 -1.25559 D40 3.11511 -0.00000 0.00000 -0.03084 -0.03085 3.08426 D41 0.93392 0.00001 0.00000 0.00892 0.00892 0.94284 D42 3.09751 0.00000 0.00000 0.00484 0.00484 3.10235 D43 0.51206 -0.00000 0.00000 -0.03880 -0.03880 0.47325 D44 -2.71206 -0.00000 0.00000 -0.03201 -0.03202 -2.74409 D45 2.78860 0.00000 0.00000 -0.04000 -0.03999 2.74861 D46 -0.43552 0.00000 0.00000 -0.03322 -0.03321 -0.46872 D47 -1.55498 0.00002 0.00000 -0.03376 -0.03376 -1.58874 D48 1.50409 0.00002 0.00000 -0.02698 -0.02698 1.47711 D49 0.60335 0.00000 0.00000 0.40870 0.40864 1.01199 D50 2.81124 -0.00001 0.00000 0.39987 0.39982 -3.07212 D51 -1.43538 0.00001 0.00000 0.41087 0.41098 -1.02440 D52 3.05666 0.00000 0.00000 0.00703 0.00703 3.06369 D53 -0.08921 0.00000 0.00000 0.00181 0.00181 -0.08740 D54 -0.00488 0.00000 0.00000 0.00045 0.00045 -0.00443 D55 3.13244 -0.00000 0.00000 -0.00477 -0.00477 3.12767 D56 -3.06055 -0.00000 0.00000 -0.00855 -0.00856 -3.06911 D57 0.08407 -0.00000 0.00000 -0.00830 -0.00830 0.07576 D58 0.00397 -0.00000 0.00000 -0.00228 -0.00228 0.00169 D59 -3.13460 0.00000 0.00000 -0.00203 -0.00203 -3.13663 D60 0.00267 0.00000 0.00000 0.00169 0.00169 0.00436 D61 3.13845 -0.00000 0.00000 -0.00239 -0.00239 3.13606 D62 -3.13470 0.00000 0.00000 0.00684 0.00684 -3.12786 D63 0.00108 0.00000 0.00000 0.00276 0.00276 0.00384 D64 0.00068 -0.00000 0.00000 -0.00211 -0.00211 -0.00143 D65 3.13603 -0.00000 0.00000 -0.00350 -0.00349 3.13253 D66 -3.13517 -0.00000 0.00000 0.00192 0.00192 -3.13326 D67 0.00018 -0.00000 0.00000 0.00053 0.00053 0.00071 D68 -0.00157 0.00000 0.00000 0.00034 0.00034 -0.00123 D69 3.13405 -0.00000 0.00000 0.00222 0.00222 3.13627 D70 -3.13692 0.00000 0.00000 0.00173 0.00174 -3.13518 D71 -0.00130 0.00000 0.00000 0.00361 0.00361 0.00231 D72 -3.13979 0.00000 0.00000 0.01802 0.01802 -3.12177 D73 0.00295 -0.00000 0.00000 0.01758 0.01758 0.02052 D74 -0.00442 0.00000 0.00000 0.01663 0.01663 0.01222 D75 3.13832 -0.00000 0.00000 0.01619 0.01619 -3.12868 D76 -0.00086 0.00000 0.00000 0.00191 0.00191 0.00105 D77 3.13771 -0.00000 0.00000 0.00165 0.00165 3.13936 D78 -3.13640 0.00000 0.00000 0.00001 0.00000 -3.13640 D79 0.00216 -0.00000 0.00000 -0.00025 -0.00025 0.00191 D80 -2.11711 0.00000 0.00000 -0.00290 -0.00290 -2.12001 D81 -0.00591 -0.00000 0.00000 -0.00050 -0.00049 -0.00641 D82 -3.14052 -0.00000 0.00000 0.00232 0.00232 -3.13820 D83 3.13460 0.00000 0.00000 -0.00083 -0.00083 3.13377 D84 -0.00001 0.00000 0.00000 0.00199 0.00199 0.00198 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.345047 0.001800 NO RMS Displacement 0.090379 0.001200 NO Predicted change in Energy=-9.159651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.983832 -0.951481 -0.741542 2 8 0 -6.250187 -0.408831 0.359433 3 6 0 -4.921927 -0.130245 0.174635 4 6 0 -4.221391 -0.360995 -1.018942 5 6 0 -2.861982 -0.033666 -1.095931 6 6 0 -2.176778 0.524108 -0.009411 7 6 0 -0.698170 0.864586 -0.101596 8 6 0 0.177521 -0.376117 -0.100060 9 6 0 1.625983 -0.201891 -0.149813 10 6 0 2.292227 0.954998 0.344529 11 6 0 3.673255 1.050290 0.364946 12 6 0 4.452700 -0.017584 -0.118525 13 6 0 3.832600 -1.179105 -0.619496 14 6 0 2.451860 -1.258793 -0.629545 15 1 0 1.976777 -2.159318 -1.020380 16 1 0 4.442685 -1.996683 -0.995368 17 7 0 5.879880 0.082340 -0.109079 18 8 0 6.556154 -0.861858 -0.559787 19 8 0 6.410988 1.111172 0.350505 20 1 0 4.164110 1.944123 0.741611 21 1 0 1.709368 1.797568 0.711124 22 1 0 -0.165999 -1.100013 -0.852233 23 1 0 -0.446930 1.493856 0.766651 24 6 0 -2.898207 0.753518 1.172854 25 6 0 -4.250998 0.430207 1.272960 26 1 0 -4.804199 0.614662 2.193775 27 1 0 -2.394626 1.195123 2.033952 28 1 0 -2.333054 -0.209233 -2.032923 29 1 0 -4.715447 -0.788530 -1.887865 30 1 0 -8.008496 -1.080001 -0.381012 31 1 0 -6.978792 -0.262295 -1.598680 32 1 0 -6.577039 -1.926035 -1.048365 33 8 0 -0.419260 1.632724 -1.307712 34 1 0 -1.008112 2.400062 -1.313580 35 1 0 -0.063550 -0.976677 1.023779 36 8 0 -0.317577 -1.586506 2.217270 37 1 0 -1.271033 -1.742340 2.185651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429982 0.000000 3 C 2.401096 1.369684 0.000000 4 C 2.838434 2.453206 1.403076 0.000000 5 C 4.237643 3.706583 2.422197 1.400379 0.000000 6 C 5.081452 4.195126 2.828055 2.446018 1.400408 7 C 6.573978 5.714808 4.348117 3.841440 2.545122 8 C 7.213011 6.444194 5.112757 4.493885 3.216770 9 C 8.662618 7.895329 6.556336 5.913754 4.589692 10 C 9.532025 8.650612 7.297304 6.783665 5.442266 11 C 10.899767 10.030143 8.677963 8.138323 6.783690 12 C 11.491500 10.720695 9.379886 8.727458 7.379713 13 C 10.819515 10.159439 8.852824 8.105284 6.808557 14 C 9.441360 8.799212 7.502871 6.744624 5.473150 15 H 9.045946 8.523557 7.289535 6.453778 5.285612 16 H 11.477028 10.894690 9.620211 8.817156 7.564503 17 N 12.920677 12.149044 10.807623 10.151850 8.798152 18 O 13.541503 12.847279 11.524799 10.798943 9.469670 19 O 13.596629 12.752092 11.402062 10.820820 9.454672 20 H 11.612962 10.683634 9.337052 8.872978 7.526898 21 H 9.232509 8.267188 6.926641 6.544189 5.245580 22 H 6.820349 6.242051 4.961226 4.125547 2.909435 23 H 7.140406 6.120770 4.797268 4.568957 3.411013 24 C 4.823305 3.639846 2.423411 2.792298 2.401740 25 C 3.665469 2.352716 1.403770 2.424808 2.784993 26 H 3.977397 2.550143 2.155382 3.407804 3.874881 27 H 5.776858 4.499115 3.406012 3.883135 3.394777 28 H 4.883476 4.594250 3.403207 2.148722 1.090204 29 H 2.546799 2.747716 2.174829 1.087155 2.152280 30 H 1.093817 2.022469 3.276841 3.907185 5.300239 31 H 1.099859 2.094408 2.718966 2.819415 4.153691 32 H 1.099717 2.095384 2.731298 2.828303 4.169529 33 O 7.077589 6.398986 5.057610 4.302848 2.964557 34 H 6.875268 6.178042 4.892360 4.246812 3.067123 35 H 7.141939 6.248062 5.004131 4.673266 3.635060 36 O 7.320982 6.327269 5.243386 5.216772 4.456749 37 H 6.467611 5.468573 4.469011 4.569698 4.027339 6 7 8 9 10 6 C 0.000000 7 C 1.520100 0.000000 8 C 2.522170 1.518612 0.000000 9 C 3.873987 2.557613 1.459751 0.000000 10 C 4.503659 3.024843 2.538013 1.423603 0.000000 11 C 5.885567 4.400171 3.804080 2.454436 1.384462 12 C 6.652466 5.225894 4.290226 2.832891 2.414120 13 C 6.275807 4.997276 3.778122 2.458598 2.802942 14 C 4.998759 3.835383 2.496415 1.424520 2.423876 15 H 5.047261 4.140471 2.695203 2.170821 3.414887 16 H 7.151488 5.950973 4.649670 3.445294 3.890014 17 N 8.069375 6.624402 5.720766 4.263576 3.720019 18 O 8.859341 7.470995 6.413599 4.991014 4.722269 19 O 8.615330 7.127786 6.424263 4.987055 4.121725 20 H 6.541203 5.051551 4.688797 3.441235 2.154063 21 H 4.152469 2.706881 2.780194 2.178531 1.088137 22 H 2.718703 2.169404 1.098998 2.123963 3.420261 23 H 2.129567 1.101342 2.153585 2.830625 2.823392 24 C 1.403866 2.544941 3.515180 4.809423 5.259974 25 C 2.440427 3.834146 4.706073 6.079699 6.629569 26 H 3.430098 4.710697 5.573227 6.892490 7.341309 27 H 2.161724 2.747323 3.693067 4.783908 4.987825 28 H 2.157965 2.748811 3.172822 4.384077 5.329254 29 H 3.420007 4.697028 5.225655 6.601417 7.558504 30 H 6.059719 7.569700 8.221026 9.677176 10.524853 31 H 5.118940 6.554185 7.312430 8.726112 9.550375 32 H 5.142463 6.576096 6.994685 8.430282 9.428913 33 O 2.450201 1.456895 2.418680 2.981536 3.246749 34 H 2.566290 1.980570 3.253541 3.881104 3.966078 35 H 2.790263 2.249324 1.296843 2.198212 3.121287 36 O 3.587398 3.395562 2.660861 3.361201 4.096033 37 H 3.282598 3.515072 3.031394 4.027416 4.833444 11 12 13 14 15 11 C 0.000000 12 C 1.407705 0.000000 13 C 2.442277 1.408768 0.000000 14 C 2.795118 2.409378 1.383074 0.000000 15 H 3.885711 3.395668 2.136728 1.090597 0.000000 16 H 3.424401 2.164667 1.087160 2.154458 2.471392 17 N 2.455773 1.430705 2.458277 3.717639 4.592354 18 O 3.580859 2.309119 2.742620 4.124034 4.781867 19 O 2.738448 2.308457 3.582507 4.717195 5.677822 20 H 1.087085 2.161345 3.423020 3.882080 4.972652 21 H 2.129582 3.392487 3.890918 3.419069 4.327419 22 H 4.565655 4.800246 4.006147 2.632107 2.396224 23 H 4.163418 5.203303 5.232638 4.234316 4.734292 24 C 6.627587 7.503205 7.228507 5.993435 6.087722 25 C 8.000174 8.825594 8.456703 7.169418 7.123920 26 H 8.683411 9.562251 9.258855 8.008206 8.000462 27 H 6.294898 7.279401 7.173289 6.050153 6.300030 28 H 6.588773 7.053234 6.399509 5.095728 4.837635 29 H 8.878443 9.369090 8.650457 7.292106 6.886033 30 H 11.897811 12.509158 11.843912 10.464836 10.063766 31 H 10.910766 11.529516 10.894289 9.532546 9.172532 32 H 10.766824 11.232183 10.445210 9.063203 8.557042 33 O 4.459338 5.279553 5.143766 4.130873 4.494789 34 H 5.153109 6.090454 6.060089 5.081981 5.457424 35 H 4.301903 4.756178 4.233357 3.023302 3.120923 36 O 5.129380 5.538321 5.043529 3.985165 4.009309 37 H 5.963198 6.406647 5.850910 4.692449 4.582661 16 17 18 19 20 16 H 0.000000 17 N 2.678315 0.000000 18 O 2.438096 1.245791 0.000000 19 O 3.917186 1.245708 2.177740 0.000000 20 H 4.315629 2.670913 3.910121 2.428010 0.000000 21 H 4.977899 4.583439 5.672663 4.765126 2.459303 22 H 4.697284 6.205069 6.732725 7.042207 5.527834 23 H 6.260744 6.541239 7.506799 6.881183 4.633040 24 C 8.133479 8.896552 9.746611 9.352288 7.174945 25 C 9.306731 10.230627 11.037343 10.723460 8.566699 26 H 10.123963 10.942397 11.782184 11.376493 9.181875 27 H 8.131004 8.619647 9.543328 8.965483 6.726676 28 H 7.083935 8.440289 9.034051 9.158738 7.385671 29 H 9.280494 10.778842 11.349809 11.507247 9.655469 30 H 12.499986 13.939583 14.567381 14.603352 12.592774 31 H 11.568155 12.949252 13.587993 13.600439 11.597824 32 H 11.020078 12.652694 13.185293 13.411574 11.556575 33 O 6.075249 6.596936 7.445719 7.047978 5.030306 34 H 7.010264 7.366620 8.272028 7.711904 5.584225 35 H 5.042174 6.142413 6.807448 6.836085 5.146242 36 O 5.757550 6.826816 7.448849 7.485711 5.893084 37 H 6.544475 7.728570 8.341315 8.397842 6.724288 21 22 23 24 25 21 H 0.000000 22 H 3.789071 0.000000 23 H 2.178290 3.070483 0.000000 24 C 4.746891 3.873179 2.592655 0.000000 25 C 6.140952 4.852343 3.982290 1.394487 0.000000 26 H 6.784105 5.807855 4.668561 2.166649 1.089934 27 H 4.353800 4.308653 2.342821 1.090917 2.147167 28 H 5.281876 2.623670 3.780951 3.394598 3.875082 29 H 7.397357 4.676220 5.520505 3.879211 3.419335 30 H 10.193627 7.856667 8.069644 5.647243 4.374374 31 H 9.222925 6.904571 7.165478 5.036313 4.020788 32 H 9.253408 6.467010 7.250391 5.064349 4.043624 33 O 2.938354 2.781987 2.079190 3.615438 4.773692 34 H 3.441965 3.629397 2.337412 3.530712 4.592040 35 H 3.307178 1.882850 2.513291 3.324316 4.424493 36 O 4.222433 3.111511 3.407296 3.636780 4.520028 37 H 4.856744 3.295818 3.628453 3.146865 3.799099 26 27 28 29 30 26 H 0.000000 27 H 2.483651 0.000000 28 H 4.964911 4.302962 0.000000 29 H 4.317014 4.970085 2.456099 0.000000 30 H 4.446226 6.521026 5.974755 3.633144 0.000000 31 H 4.458769 6.027824 4.666290 2.341641 1.792108 32 H 4.484370 6.060932 4.682753 2.337564 1.791704 33 O 5.703030 3.906441 2.753424 4.965508 8.112592 34 H 5.468042 3.818413 3.013528 4.923541 7.873113 35 H 5.135660 3.342316 3.883690 5.491194 8.068846 36 O 4.997546 3.476377 4.901344 6.068786 8.133748 37 H 4.247209 3.148676 4.612447 5.419158 7.240156 31 32 33 34 35 31 H 0.000000 32 H 1.797856 0.000000 33 O 6.833975 7.116900 0.000000 34 H 6.543581 7.056799 0.967259 0.000000 35 H 7.430222 6.900768 3.517293 4.214002 0.000000 36 O 7.790173 7.068275 4.774859 5.369960 1.364127 37 H 7.006440 6.216615 4.931547 5.428926 1.842336 36 37 36 O 0.000000 37 H 0.966624 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.995688 -0.675856 -0.859981 2 8 0 -6.256694 -0.276236 0.297189 3 6 0 -4.920949 -0.011549 0.149680 4 6 0 -4.218130 -0.126158 -1.059259 5 6 0 -2.850804 0.174290 -1.094105 6 6 0 -2.159778 0.591719 0.050176 7 6 0 -0.672874 0.903992 0.002161 8 6 0 0.172900 -0.350357 -0.129962 9 6 0 1.625412 -0.207217 -0.154309 10 6 0 2.315768 0.871343 0.467595 11 6 0 3.698510 0.929957 0.503988 12 6 0 4.455451 -0.096755 -0.091443 13 6 0 3.811158 -1.180314 -0.720260 14 6 0 2.429007 -1.224577 -0.744623 15 1 0 1.935182 -2.064529 -1.234540 16 1 0 4.404048 -1.966072 -1.181761 17 7 0 5.884515 -0.033456 -0.065255 18 8 0 6.541052 -0.938378 -0.614865 19 8 0 6.436952 0.925015 0.507400 20 1 0 4.208038 1.764439 0.979145 21 1 0 1.750755 1.682290 0.922748 22 1 0 -0.182759 -0.978131 -0.958938 23 1 0 -0.412507 1.427188 0.935664 24 6 0 -2.883440 0.706757 1.247640 25 6 0 -4.244210 0.407586 1.305933 26 1 0 -4.799014 0.502712 2.239259 27 1 0 -2.375244 1.038104 2.154307 28 1 0 -2.319944 0.090376 -2.042625 29 1 0 -4.716415 -0.442894 -1.972109 30 1 0 -8.025526 -0.818280 -0.520004 31 1 0 -6.968433 0.103441 -1.635637 32 1 0 -6.610240 -1.620231 -1.271032 33 8 0 -0.367607 1.793568 -1.110498 34 1 0 -0.937908 2.571046 -1.033863 35 1 0 -0.089985 -1.065270 0.919605 36 8 0 -0.366511 -1.796769 2.037320 37 1 0 -1.323184 -1.924767 1.984823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0574936 0.0961432 0.0956177 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.0715405673 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.32D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.81D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.986732 -0.162360 -0.000039 0.000296 Ang= -18.69 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2257. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2732 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2378 1611. Error on total polarization charges = 0.02706 SCF Done: E(RB3LYP) = -1012.24837140 A.U. after 17 cycles NFock= 17 Conv=0.32D-08 -V/T= 2.0062 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 -0.000003967 -0.000005107 0.000027455 2 8 -0.000035436 0.000044676 0.000005396 3 6 0.000002569 -0.000069486 -0.000179383 4 6 -0.000134310 0.000036651 0.000101402 5 6 0.000069829 0.000054571 0.000047405 6 6 -0.000062768 0.000137011 -0.000397368 7 6 0.000247727 0.000035925 -0.000267330 8 6 -0.000239331 -0.000157196 0.000013494 9 6 0.000176342 0.000120928 -0.000005782 10 6 0.000101537 -0.000097071 0.000246825 11 6 0.000025637 -0.000009969 0.000049929 12 6 0.000019751 0.000001280 0.000018537 13 6 -0.000042782 0.000001898 -0.000031001 14 6 -0.000002923 -0.000004783 -0.000054417 15 1 0.000027737 0.000007116 -0.000032972 16 1 0.000007663 0.000024662 -0.000034494 17 7 -0.000060429 -0.000029511 0.000005878 18 8 -0.000146062 -0.000074077 0.000107929 19 8 0.000223221 0.000065222 -0.000047539 20 1 -0.000041958 0.000032393 0.000016782 21 1 0.000106249 -0.000055433 0.000099543 22 1 0.000131942 -0.000087966 0.000116780 23 1 -0.000075368 -0.000039582 0.000263891 24 6 -0.000277452 0.000198424 0.000048516 25 6 0.000111457 0.000114163 -0.000061343 26 1 0.000024170 -0.000010570 -0.000007760 27 1 -0.000033757 -0.000023317 -0.000062678 28 1 -0.000124572 -0.000154311 0.000174414 29 1 0.000002006 -0.000022382 -0.000125353 30 1 -0.000000111 -0.000022172 -0.000001137 31 1 -0.000018744 -0.000030696 0.000070462 32 1 0.000041932 -0.000007874 0.000039349 33 8 -0.000463196 0.000117202 -0.000202025 34 1 0.000054456 -0.000013182 -0.000084658 35 1 0.000210393 0.000591601 0.000046068 36 8 0.000202153 -0.000983216 -0.000432435 37 1 -0.000023604 0.000314177 0.000527622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000983216 RMS 0.000173945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001272941 RMS 0.000257352 Search for a saddle point. Step number 76 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 46 56 61 69 70 75 76 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 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 --- -0.06053 0.00036 0.00109 0.00325 0.00359 Eigenvalues --- 0.00418 0.00648 0.00743 0.01364 0.01475 Eigenvalues --- 0.01704 0.01706 0.01755 0.01800 0.01827 Eigenvalues --- 0.01995 0.02014 0.02082 0.02151 0.02277 Eigenvalues --- 0.02295 0.02398 0.02414 0.02512 0.02737 Eigenvalues --- 0.02793 0.02812 0.02866 0.03221 0.04211 Eigenvalues --- 0.04319 0.04894 0.05445 0.06440 0.06657 Eigenvalues --- 0.07626 0.07901 0.08309 0.08406 0.09693 Eigenvalues --- 0.10786 0.10796 0.11082 0.11346 0.11407 Eigenvalues --- 0.11736 0.11761 0.12357 0.12456 0.12555 Eigenvalues --- 0.12876 0.15175 0.16079 0.16952 0.17322 Eigenvalues --- 0.17820 0.18081 0.18143 0.18417 0.18847 Eigenvalues --- 0.19427 0.19806 0.21101 0.21787 0.21918 Eigenvalues --- 0.22168 0.24146 0.25585 0.27984 0.29329 Eigenvalues --- 0.32084 0.32681 0.33000 0.33155 0.33921 Eigenvalues --- 0.34072 0.34289 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36519 Eigenvalues --- 0.36714 0.36787 0.37435 0.39419 0.40388 Eigenvalues --- 0.41136 0.41964 0.44202 0.44874 0.45250 Eigenvalues --- 0.45919 0.46422 0.49086 0.49880 0.50552 Eigenvalues --- 0.51795 0.52328 0.52347 0.52582 0.68032 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D35 1 -0.82392 0.52449 -0.05799 -0.05371 0.05180 D33 D44 D39 R16 D38 1 -0.05146 -0.05067 -0.05013 0.04871 0.04742 RFO step: Lambda0=1.334315260D-06 Lambda=-4.98863552D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07830826 RMS(Int)= 0.00339761 Iteration 2 RMS(Cart)= 0.00481131 RMS(Int)= 0.00004956 Iteration 3 RMS(Cart)= 0.00005291 RMS(Int)= 0.00001773 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70227 -0.00009 0.00000 0.00008 0.00008 2.70236 R2 2.06701 0.00000 0.00000 -0.00003 -0.00003 2.06699 R3 2.07843 -0.00007 0.00000 -0.00024 -0.00024 2.07819 R4 2.07816 0.00001 0.00000 -0.00005 -0.00005 2.07812 R5 2.58833 0.00004 0.00000 -0.00048 -0.00048 2.58785 R6 2.65143 -0.00006 0.00000 0.00041 0.00041 2.65184 R7 2.65274 -0.00002 0.00000 -0.00037 -0.00037 2.65237 R8 2.64633 0.00016 0.00000 -0.00044 -0.00044 2.64589 R9 2.05442 0.00011 0.00000 0.00022 0.00022 2.05464 R10 2.64639 0.00006 0.00000 0.00062 0.00063 2.64701 R11 2.06019 -0.00019 0.00000 -0.00027 -0.00027 2.05991 R12 2.87257 0.00036 0.00000 -0.00004 -0.00004 2.87254 R13 2.65292 0.00009 0.00000 0.00031 0.00031 2.65324 R14 2.86976 0.00066 0.00000 -0.00118 -0.00118 2.86858 R15 2.08123 -0.00000 0.00000 0.00008 0.00008 2.08132 R16 2.75313 0.00001 0.00000 0.00312 0.00312 2.75625 R17 2.75853 0.00038 0.00000 0.00025 0.00025 2.75878 R18 2.07680 -0.00006 0.00000 -0.00048 -0.00048 2.07633 R19 2.45068 0.00008 0.00000 0.00502 0.00502 2.45570 R20 2.69022 0.00020 0.00000 0.00042 0.00042 2.69064 R21 2.69195 -0.00002 0.00000 0.00007 0.00007 2.69202 R22 2.61625 0.00011 0.00000 -0.00008 -0.00008 2.61618 R23 2.05628 -0.00007 0.00000 0.00023 0.00023 2.05651 R24 2.66018 0.00006 0.00000 0.00022 0.00022 2.66039 R25 2.05429 0.00001 0.00000 0.00004 0.00004 2.05434 R26 2.66219 -0.00005 0.00000 -0.00005 -0.00005 2.66213 R27 2.70364 0.00001 0.00000 -0.00023 -0.00023 2.70341 R28 2.61363 -0.00012 0.00000 -0.00012 -0.00013 2.61351 R29 2.05444 -0.00000 0.00000 -0.00002 -0.00002 2.05442 R30 2.06093 -0.00001 0.00000 -0.00004 -0.00004 2.06089 R31 2.35420 -0.00006 0.00000 0.00001 0.00001 2.35422 R32 2.35405 0.00013 0.00000 0.00018 0.00018 2.35423 R33 3.92910 0.00023 0.00000 0.00298 0.00298 3.93208 R34 2.63520 -0.00016 0.00000 0.00012 0.00012 2.63532 R35 2.06153 -0.00007 0.00000 0.00023 0.00023 2.06177 R36 2.05968 -0.00002 0.00000 -0.00007 -0.00007 2.05960 R37 1.82785 -0.00004 0.00000 -0.00004 -0.00004 1.82782 R38 2.57783 0.00035 0.00000 -0.00616 -0.00615 2.57167 R39 1.82665 -0.00004 0.00000 -0.00002 -0.00002 1.82664 A1 1.84567 0.00002 0.00000 0.00002 0.00002 1.84570 A2 1.93893 0.00001 0.00000 0.00034 0.00034 1.93927 A3 1.94048 -0.00009 0.00000 -0.00085 -0.00085 1.93963 A4 1.91218 0.00000 0.00000 -0.00015 -0.00015 1.91202 A5 1.91172 0.00001 0.00000 0.00021 0.00021 1.91193 A6 1.91364 0.00004 0.00000 0.00041 0.00041 1.91405 A7 2.06103 0.00011 0.00000 0.00029 0.00029 2.06132 A8 2.17185 0.00025 0.00000 0.00043 0.00043 2.17227 A9 2.02543 -0.00018 0.00000 -0.00023 -0.00023 2.02520 A10 2.08589 -0.00007 0.00000 -0.00019 -0.00019 2.08569 A11 2.08634 -0.00004 0.00000 0.00014 0.00014 2.08648 A12 2.11495 0.00009 0.00000 0.00032 0.00032 2.11527 A13 2.08189 -0.00005 0.00000 -0.00046 -0.00046 2.08143 A14 2.12400 0.00012 0.00000 0.00044 0.00044 2.12444 A15 2.07211 -0.00015 0.00000 -0.00223 -0.00224 2.06987 A16 2.08700 0.00003 0.00000 0.00184 0.00184 2.08884 A17 2.11542 0.00037 0.00000 0.00311 0.00310 2.11852 A18 2.05673 -0.00021 0.00000 -0.00098 -0.00098 2.05575 A19 2.11102 -0.00017 0.00000 -0.00210 -0.00211 2.10892 A20 1.95826 0.00047 0.00000 0.00622 0.00622 1.96448 A21 1.87765 -0.00018 0.00000 -0.00277 -0.00279 1.87487 A22 1.93319 -0.00044 0.00000 -0.00381 -0.00381 1.92938 A23 1.91183 0.00003 0.00000 0.00168 0.00169 1.91352 A24 1.89779 -0.00006 0.00000 -0.00163 -0.00162 1.89618 A25 2.06534 0.00048 0.00000 0.00177 0.00181 2.06715 A26 1.93608 -0.00058 0.00000 0.00003 0.00008 1.93616 A27 1.84630 0.00111 0.00000 0.01094 0.01095 1.85725 A28 1.94491 0.00017 0.00000 -0.00189 -0.00197 1.94294 A29 1.84342 -0.00116 0.00000 -0.00820 -0.00824 1.83519 A30 1.80285 -0.00005 0.00000 -0.00300 -0.00303 1.79982 A31 2.15261 0.00050 0.00000 0.00061 0.00061 2.15321 A32 2.09232 -0.00041 0.00000 -0.00050 -0.00050 2.09181 A33 2.03594 -0.00010 0.00000 -0.00053 -0.00053 2.03540 A34 2.12691 0.00002 0.00000 0.00040 0.00040 2.12731 A35 2.08927 0.00007 0.00000 0.00046 0.00046 2.08973 A36 2.06696 -0.00010 0.00000 -0.00082 -0.00083 2.06614 A37 2.08869 -0.00005 0.00000 -0.00008 -0.00008 2.08861 A38 2.10844 -0.00003 0.00000 -0.00032 -0.00033 2.10812 A39 2.08601 0.00008 0.00000 0.00043 0.00043 2.08644 A40 2.09886 -0.00003 0.00000 -0.00026 -0.00026 2.09860 A41 2.09103 0.00040 0.00000 0.00098 0.00098 2.09201 A42 2.09326 -0.00038 0.00000 -0.00071 -0.00071 2.09256 A43 2.08233 0.00009 0.00000 0.00029 0.00029 2.08262 A44 2.08976 -0.00006 0.00000 -0.00020 -0.00020 2.08956 A45 2.11109 -0.00003 0.00000 -0.00010 -0.00010 2.11099 A46 2.13363 0.00006 0.00000 0.00018 0.00018 2.13381 A47 2.07232 -0.00000 0.00000 0.00009 0.00009 2.07241 A48 2.07723 -0.00006 0.00000 -0.00027 -0.00027 2.07696 A49 2.07852 -0.00036 0.00000 -0.00064 -0.00064 2.07788 A50 2.07764 0.00040 0.00000 0.00075 0.00075 2.07839 A51 2.12703 -0.00004 0.00000 -0.00011 -0.00011 2.12692 A52 2.11892 0.00009 0.00000 0.00066 0.00066 2.11958 A53 2.08710 -0.00005 0.00000 -0.00042 -0.00043 2.08668 A54 2.07716 -0.00005 0.00000 -0.00023 -0.00023 2.07693 A55 2.09446 0.00010 0.00000 -0.00007 -0.00008 2.09438 A56 2.07829 -0.00004 0.00000 0.00012 0.00012 2.07841 A57 2.11039 -0.00006 0.00000 -0.00002 -0.00002 2.11037 A58 1.88257 0.00007 0.00000 0.00044 0.00044 1.88301 A59 1.62175 0.00002 0.00000 0.00112 0.00112 1.62287 A60 1.79993 0.00062 0.00000 0.02102 0.02102 1.82095 A61 3.14327 0.00110 0.00000 0.01299 0.01301 3.15628 A62 3.15960 -0.00127 0.00000 -0.02904 -0.02906 3.13054 D1 -3.12758 -0.00005 0.00000 -0.01113 -0.01113 -3.13871 D2 -1.05430 -0.00002 0.00000 -0.01112 -0.01112 -1.06542 D3 1.08204 -0.00002 0.00000 -0.01095 -0.01095 1.07110 D4 -0.01875 0.00011 0.00000 0.01687 0.01687 -0.00188 D5 3.11620 0.00018 0.00000 0.01797 0.01797 3.13416 D6 3.13890 0.00011 0.00000 0.00229 0.00229 3.14119 D7 -0.00082 0.00006 0.00000 0.00109 0.00110 0.00028 D8 0.00417 0.00004 0.00000 0.00116 0.00116 0.00534 D9 -3.13555 -0.00001 0.00000 -0.00004 -0.00003 -3.13558 D10 -3.13511 -0.00013 0.00000 -0.00293 -0.00293 -3.13804 D11 -0.00314 -0.00005 0.00000 0.00000 0.00000 -0.00313 D12 0.00018 -0.00007 0.00000 -0.00189 -0.00189 -0.00171 D13 3.13216 0.00001 0.00000 0.00104 0.00104 3.13320 D14 -0.00250 0.00003 0.00000 0.00067 0.00067 -0.00183 D15 -3.13099 -0.00010 0.00000 -0.00354 -0.00353 -3.13452 D16 3.13726 0.00007 0.00000 0.00184 0.00184 3.13910 D17 0.00877 -0.00006 0.00000 -0.00237 -0.00236 0.00641 D18 3.13270 -0.00006 0.00000 0.00534 0.00535 3.13806 D19 -0.00349 -0.00006 0.00000 -0.00172 -0.00172 -0.00521 D20 -0.02210 0.00007 0.00000 0.00956 0.00957 -0.01253 D21 3.12489 0.00007 0.00000 0.00250 0.00250 3.12739 D22 -1.26523 0.00032 0.00000 0.08232 0.08231 -1.18292 D23 2.91400 0.00011 0.00000 0.07827 0.07828 2.99228 D24 0.85915 0.00026 0.00000 0.08185 0.08184 0.94099 D25 1.87080 0.00032 0.00000 0.08960 0.08960 1.96040 D26 -0.23316 0.00011 0.00000 0.08556 0.08557 -0.14759 D27 -2.28801 0.00026 0.00000 0.08913 0.08913 -2.19888 D28 0.00796 0.00003 0.00000 0.00097 0.00097 0.00893 D29 -3.13221 0.00001 0.00000 0.00045 0.00044 -3.13177 D30 -3.12825 0.00003 0.00000 -0.00609 -0.00608 -3.13432 D31 0.01477 0.00001 0.00000 -0.00661 -0.00660 0.00817 D32 -3.11491 0.00011 0.00000 0.02215 0.02213 -3.09278 D33 0.88890 0.00000 0.00000 0.02321 0.02323 0.91213 D34 -1.05443 -0.00026 0.00000 0.02099 0.02098 -1.03345 D35 -1.03085 0.00021 0.00000 0.02376 0.02375 -1.00711 D36 2.97296 0.00010 0.00000 0.02483 0.02485 2.99781 D37 1.02962 -0.00016 0.00000 0.02260 0.02260 1.05222 D38 1.02378 0.00039 0.00000 0.02398 0.02396 1.04774 D39 -1.25559 0.00028 0.00000 0.02505 0.02506 -1.23053 D40 3.08426 0.00002 0.00000 0.02282 0.02282 3.10708 D41 0.94284 -0.00020 0.00000 -0.00653 -0.00653 0.93631 D42 3.10235 0.00006 0.00000 -0.00234 -0.00233 3.10001 D43 0.47325 0.00067 0.00000 0.03738 0.03737 0.51062 D44 -2.74409 0.00051 0.00000 0.03066 0.03065 -2.71343 D45 2.74861 0.00044 0.00000 0.03719 0.03720 2.78582 D46 -0.46872 0.00028 0.00000 0.03047 0.03049 -0.43824 D47 -1.58874 -0.00016 0.00000 0.02846 0.02846 -1.56028 D48 1.47711 -0.00032 0.00000 0.02175 0.02174 1.49885 D49 1.01199 -0.00052 0.00000 -0.21065 -0.21067 0.80132 D50 -3.07212 0.00016 0.00000 -0.20210 -0.20223 3.00884 D51 -1.02440 -0.00053 0.00000 -0.21626 -0.21611 -1.24051 D52 3.06369 -0.00017 0.00000 -0.00693 -0.00693 3.05676 D53 -0.08740 -0.00007 0.00000 -0.00220 -0.00220 -0.08960 D54 -0.00443 0.00000 0.00000 -0.00041 -0.00041 -0.00484 D55 3.12767 0.00010 0.00000 0.00431 0.00432 3.13199 D56 -3.06911 0.00012 0.00000 0.00834 0.00833 -3.06077 D57 0.07576 0.00012 0.00000 0.00802 0.00802 0.08378 D58 0.00169 -0.00000 0.00000 0.00211 0.00211 0.00380 D59 -3.13663 -0.00001 0.00000 0.00179 0.00179 -3.13484 D60 0.00436 -0.00002 0.00000 -0.00161 -0.00161 0.00275 D61 3.13606 0.00004 0.00000 0.00217 0.00217 3.13823 D62 -3.12786 -0.00012 0.00000 -0.00628 -0.00628 -3.13414 D63 0.00384 -0.00006 0.00000 -0.00250 -0.00250 0.00135 D64 -0.00143 0.00003 0.00000 0.00203 0.00203 0.00060 D65 3.13253 0.00006 0.00000 0.00331 0.00332 3.13585 D66 -3.13326 -0.00003 0.00000 -0.00170 -0.00170 -3.13496 D67 0.00071 0.00000 0.00000 -0.00041 -0.00041 0.00029 D68 -0.00123 -0.00003 0.00000 -0.00039 -0.00039 -0.00162 D69 3.13627 -0.00002 0.00000 -0.00200 -0.00200 3.13426 D70 -3.13518 -0.00007 0.00000 -0.00168 -0.00168 -3.13687 D71 0.00231 -0.00005 0.00000 -0.00330 -0.00330 -0.00098 D72 -3.12177 -0.00014 0.00000 -0.01644 -0.01644 -3.13821 D73 0.02052 -0.00008 0.00000 -0.01602 -0.01602 0.00450 D74 0.01222 -0.00011 0.00000 -0.01516 -0.01516 -0.00294 D75 -3.12868 -0.00005 0.00000 -0.01474 -0.01474 3.13977 D76 0.00105 0.00002 0.00000 -0.00173 -0.00173 -0.00068 D77 3.13936 0.00003 0.00000 -0.00141 -0.00141 3.13795 D78 -3.13640 0.00000 0.00000 -0.00009 -0.00009 -3.13649 D79 0.00191 0.00001 0.00000 0.00022 0.00022 0.00213 D80 -2.12001 -0.00016 0.00000 0.00078 0.00078 -2.11923 D81 -0.00641 0.00003 0.00000 0.00081 0.00082 -0.00559 D82 -3.13820 -0.00005 0.00000 -0.00217 -0.00217 -3.14037 D83 3.13377 0.00005 0.00000 0.00134 0.00134 3.13511 D84 0.00198 -0.00003 0.00000 -0.00165 -0.00165 0.00033 Item Value Threshold Converged? Maximum Force 0.001273 0.000450 NO RMS Force 0.000257 0.000300 YES Maximum Displacement 0.322204 0.001800 NO RMS Displacement 0.078932 0.001200 NO Predicted change in Energy=-2.961722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.980010 -0.989012 -0.696498 2 8 0 -6.260647 -0.355202 0.364529 3 6 0 -4.929969 -0.092950 0.175173 4 6 0 -4.217261 -0.405852 -0.992463 5 6 0 -2.855743 -0.090054 -1.075847 6 6 0 -2.178907 0.535732 -0.021165 7 6 0 -0.699441 0.870995 -0.118233 8 6 0 0.177768 -0.367584 -0.144746 9 6 0 1.626854 -0.192729 -0.173745 10 6 0 2.292233 0.927119 0.401140 11 6 0 3.673237 1.014618 0.443509 12 6 0 4.454227 -0.024782 -0.096546 13 6 0 3.835234 -1.148655 -0.678184 14 6 0 2.454470 -1.220271 -0.710933 15 1 0 1.980825 -2.091096 -1.165549 16 1 0 4.446455 -1.943228 -1.098847 17 7 0 5.881582 0.064592 -0.061329 18 8 0 6.557952 -0.862135 -0.546829 19 8 0 6.413058 1.066117 0.454913 20 1 0 4.162719 1.879564 0.884054 21 1 0 1.709005 1.745707 0.818355 22 1 0 -0.155749 -1.068270 -0.922593 23 1 0 -0.442886 1.487566 0.757592 24 6 0 -2.913122 0.847582 1.134250 25 6 0 -4.268754 0.538108 1.240340 26 1 0 -4.830709 0.785165 2.140917 27 1 0 -2.416864 1.343627 1.969736 28 1 0 -2.318787 -0.333991 -1.992580 29 1 0 -4.703211 -0.889542 -1.836294 30 1 0 -8.006930 -1.097258 -0.335770 31 1 0 -6.972532 -0.369824 -1.605322 32 1 0 -6.562489 -1.981233 -0.921215 33 8 0 -0.430560 1.658498 -1.316105 34 1 0 -1.021322 2.424310 -1.307010 35 1 0 -0.064455 -1.012734 0.956986 36 8 0 -0.296870 -1.701175 2.107638 37 1 0 -1.259880 -1.710584 2.190499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430027 0.000000 3 C 2.401126 1.369429 0.000000 4 C 2.839094 2.453450 1.403294 0.000000 5 C 4.238114 3.706529 2.422287 1.400147 0.000000 6 C 5.082471 4.195608 2.828804 2.446403 1.400739 7 C 6.575680 5.715211 4.348867 3.843134 2.547603 8 C 7.205858 6.458537 5.125110 4.476201 3.185304 9 C 8.659414 7.907516 6.566859 5.905033 4.573621 10 C 9.531572 8.648552 7.297383 6.789143 5.451403 11 C 10.899808 10.028195 8.678356 8.144920 6.793845 12 C 11.490494 10.729878 9.388376 8.725972 7.375565 13 C 10.816438 10.180552 8.869696 8.092787 6.785864 14 C 9.437325 8.823731 7.522365 6.727150 5.441408 15 H 9.040529 8.560159 7.317731 6.425440 5.234941 16 H 11.473296 10.922698 9.641783 8.799706 7.533716 17 N 12.920297 12.156945 10.815285 10.152584 8.797387 18 O 13.539384 12.860950 11.536259 10.794073 9.460108 19 O 13.598661 12.753475 11.405523 10.828910 9.465233 20 H 11.614099 10.672893 9.331147 8.886423 7.548472 21 H 9.234309 8.254401 6.918838 6.559642 5.272092 22 H 6.828465 6.279724 4.994949 4.115770 2.875824 23 H 7.140155 6.115279 4.792823 4.570955 3.416469 24 C 4.823308 3.639380 2.423242 2.791915 2.401454 25 C 3.665289 2.352166 1.403574 2.424690 2.784943 26 H 3.977200 2.549649 2.155246 3.407772 3.874799 27 H 5.776878 4.498598 3.405864 3.882877 3.394647 28 H 4.882201 4.592894 3.402283 2.146999 1.090058 29 H 2.548107 2.748591 2.175311 1.087269 2.151882 30 H 1.093803 2.022516 3.276795 3.907797 5.300651 31 H 1.099732 2.094590 2.723763 2.822837 4.160116 32 H 1.099692 2.094808 2.726316 2.826127 4.164185 33 O 7.091440 6.392921 5.053332 4.324973 2.999445 34 H 6.894162 6.162002 4.879651 4.280513 3.120988 35 H 7.110519 6.259086 5.013030 4.627577 3.574219 36 O 7.282494 6.357414 5.271283 5.163135 4.390686 37 H 6.447892 5.493532 4.488633 4.536483 3.980190 6 7 8 9 10 6 C 0.000000 7 C 1.520080 0.000000 8 C 2.526889 1.517985 0.000000 9 C 3.877855 2.558562 1.459886 0.000000 10 C 4.508062 3.036941 2.538742 1.423826 0.000000 11 C 5.890063 4.410951 3.804580 2.454867 1.384422 12 C 6.657201 5.230982 4.290447 2.833408 2.414130 13 C 6.280026 4.995579 3.777788 2.458697 2.802611 14 C 5.002751 3.830384 2.496200 1.424557 2.423698 15 H 5.051060 4.129731 2.695096 2.170890 3.414837 16 H 7.155562 5.946570 4.649156 3.445317 3.889669 17 N 8.074346 6.630489 5.720772 4.263984 3.720384 18 O 8.863581 7.473767 6.411942 4.990293 4.721911 19 O 8.621475 7.138222 6.426036 4.988753 4.123519 20 H 6.545344 5.065806 4.689130 3.441504 2.153851 21 H 4.157487 2.728174 2.781772 2.179116 1.088260 22 H 2.734696 2.168720 1.098745 2.122504 3.424393 23 H 2.127491 1.101385 2.154300 2.823934 2.814611 24 C 1.404032 2.543550 3.558941 4.837818 5.257328 25 C 2.441078 3.833606 4.744502 6.106714 6.625869 26 H 3.430578 4.709406 5.624760 6.929218 7.333708 27 H 2.161713 2.744546 3.759174 4.827686 4.980920 28 H 2.159274 2.754533 3.106188 4.346976 5.346195 29 H 3.420264 4.699085 5.192083 6.581743 7.565884 30 H 6.060650 7.571046 8.219379 9.677511 10.522067 31 H 5.129174 6.565268 7.297950 8.719531 9.567854 32 H 5.134296 6.569271 6.974083 8.415629 9.413461 33 O 2.448304 1.458546 2.418089 2.994159 3.301129 34 H 2.561275 1.982318 3.253206 3.891789 4.017338 35 H 2.797398 2.260031 1.299502 2.193510 3.102575 36 O 3.616299 3.425292 2.660260 3.343775 4.064913 37 H 3.283596 3.508402 3.053498 4.028246 4.772503 11 12 13 14 15 11 C 0.000000 12 C 1.407819 0.000000 13 C 2.442168 1.408739 0.000000 14 C 2.795149 2.409501 1.383007 0.000000 15 H 3.885715 3.395606 2.136481 1.090574 0.000000 16 H 3.424263 2.164510 1.087150 2.154332 2.470961 17 N 2.456460 1.430584 2.457645 3.717251 4.591536 18 O 3.581139 2.308588 2.740902 4.122348 4.779462 19 O 2.740329 2.308936 3.582500 4.717752 5.677903 20 H 1.087108 2.161732 3.423148 3.882148 4.972693 21 H 2.129133 3.392332 3.890734 3.419279 4.327912 22 H 4.567909 4.798239 3.999268 2.623195 2.381207 23 H 4.155093 5.196004 5.226224 4.228903 4.730715 24 C 6.624586 7.520219 7.267062 6.040841 6.154317 25 C 7.996076 8.842766 8.497090 7.218110 7.194321 26 H 8.674730 9.585003 9.315877 8.076426 8.099542 27 H 6.287046 7.304379 7.232681 6.122863 6.400546 28 H 6.607391 7.040190 6.345335 5.021165 4.717844 29 H 8.887530 9.361260 8.620521 7.253152 6.824218 30 H 11.895108 12.509511 11.847225 10.468848 10.071320 31 H 10.929171 11.531101 10.875384 9.507448 9.127912 32 H 10.752101 11.219439 10.433834 9.051455 8.547513 33 O 4.511316 5.308663 5.146266 4.120309 4.460594 34 H 5.204847 6.119224 6.061983 5.071431 5.424185 35 H 4.283007 4.743887 4.230819 3.028202 3.138660 36 O 5.089853 5.499240 5.014017 3.968058 4.006704 37 H 5.900368 6.381498 5.874120 4.738682 4.680813 16 17 18 19 20 16 H 0.000000 17 N 2.677195 0.000000 18 O 2.435550 1.245798 0.000000 19 O 3.916358 1.245803 2.177761 0.000000 20 H 4.315801 2.672519 3.911711 2.431025 0.000000 21 H 4.977704 4.583709 5.672465 4.766765 2.458241 22 H 4.687953 6.202783 6.727368 7.042894 5.531986 23 H 6.254787 6.534094 7.498957 6.875551 4.623987 24 C 8.181608 8.910067 9.769872 9.353442 7.155076 25 C 9.358616 10.244408 11.062198 10.723656 8.544951 26 H 10.198332 10.960032 11.816903 11.372944 9.146539 27 H 8.205167 8.638597 9.578403 8.963215 6.690056 28 H 7.011198 8.434136 9.009197 9.175818 7.428645 29 H 9.239614 10.774911 11.334781 11.517190 9.678479 30 H 12.505389 13.939727 14.568309 14.602788 12.587685 31 H 11.537997 12.953798 13.580751 13.619123 11.629728 32 H 11.010443 12.640400 13.173403 13.399437 11.541007 33 O 6.066705 6.630093 7.468915 7.093837 5.097822 34 H 7.001093 7.400680 8.296023 7.760094 5.654360 35 H 5.043865 6.128046 6.792674 6.821427 5.122470 36 O 5.730555 6.782007 7.398565 7.443960 5.848657 37 H 6.590613 7.695613 8.326544 8.342440 6.633290 21 22 23 24 25 21 H 0.000000 22 H 3.798247 0.000000 23 H 2.168171 3.072095 0.000000 24 C 4.719160 3.937537 2.579441 0.000000 25 C 6.113099 4.916863 3.971370 1.394550 0.000000 26 H 6.740896 5.888596 4.654025 2.166660 1.089894 27 H 4.302341 4.392659 2.320905 1.091040 2.147179 28 H 5.333818 2.522453 3.794801 3.395058 3.874881 29 H 7.423491 4.641788 5.525328 3.878937 3.419446 30 H 10.188908 7.873134 8.067931 5.647145 4.374072 31 H 9.258444 6.886398 7.188153 5.046400 4.028964 32 H 9.237630 6.471462 7.231908 5.054208 4.034925 33 O 3.023453 2.768689 2.080766 3.581192 4.745779 34 H 3.525956 3.618717 2.339798 3.467669 4.537903 35 H 3.282282 1.882614 2.536625 3.406920 4.490160 36 O 4.191275 3.098836 3.465835 3.780003 4.641386 37 H 4.758466 3.364968 3.598453 3.223830 3.874628 26 27 28 29 30 26 H 0.000000 27 H 2.483512 0.000000 28 H 4.964681 4.303948 0.000000 29 H 4.317303 4.969939 2.453271 0.000000 30 H 4.445883 6.520899 5.973489 3.634457 0.000000 31 H 4.467182 6.039128 4.669968 2.339503 1.791898 32 H 4.475340 6.049669 4.676563 2.342238 1.791805 33 O 5.663482 3.852440 2.827195 5.001864 8.121369 34 H 5.393184 3.721891 3.124364 4.981773 7.883113 35 H 5.229848 3.480219 3.773943 5.416239 8.047439 36 O 5.170947 3.712710 4.771701 5.969019 8.110487 37 H 4.356838 3.273462 4.529287 5.361501 7.230553 31 32 33 34 35 31 H 0.000000 32 H 1.797992 0.000000 33 O 6.855300 7.141718 0.000000 34 H 6.581268 7.089583 0.967238 0.000000 35 H 7.395965 6.833014 3.526536 4.225464 0.000000 36 O 7.753905 6.964939 4.798676 5.404099 1.360870 37 H 6.988583 6.154160 4.933027 5.420962 1.854074 36 37 36 O 0.000000 37 H 0.966614 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.991869 -0.945944 -0.549528 2 8 0 -6.263959 -0.137722 0.378859 3 6 0 -4.927298 0.057842 0.154295 4 6 0 -4.216306 -0.483616 -0.927624 5 6 0 -2.848146 -0.216101 -1.057957 6 6 0 -2.162894 0.583883 -0.134634 7 6 0 -0.676348 0.865606 -0.281116 8 6 0 0.174907 -0.372793 -0.066616 9 6 0 1.627440 -0.235134 -0.116268 10 6 0 2.313603 0.959698 0.242671 11 6 0 3.695940 1.026385 0.279013 12 6 0 4.457348 -0.111392 -0.049126 13 6 0 3.817505 -1.312364 -0.413563 14 6 0 2.435699 -1.361647 -0.443449 15 1 0 1.945914 -2.293071 -0.729648 16 1 0 4.413787 -2.183896 -0.671971 17 7 0 5.886095 -0.045126 -0.019784 18 8 0 6.545029 -1.059926 -0.316432 19 8 0 6.436165 1.025110 0.302774 20 1 0 4.201496 1.949072 0.552631 21 1 0 1.745824 1.853608 0.493395 22 1 0 -0.169850 -1.200880 -0.701167 23 1 0 -0.410710 1.631096 0.464880 24 6 0 -2.895358 1.122428 0.935306 25 6 0 -4.257598 0.865288 1.086793 26 1 0 -4.818108 1.288764 1.920080 27 1 0 -2.392417 1.757248 1.666348 28 1 0 -2.312496 -0.639068 -1.907900 29 1 0 -4.708647 -1.108082 -1.669106 30 1 0 -8.022355 -0.963964 -0.183223 31 1 0 -6.967584 -0.509516 -1.558663 32 1 0 -6.594207 -1.970770 -0.579836 33 8 0 -0.385971 1.407637 -1.603704 34 1 0 -0.960643 2.172915 -1.743890 35 1 0 -0.085434 -0.793707 1.134949 36 8 0 -0.337083 -1.248097 2.392792 37 1 0 -1.300425 -1.222732 2.468112 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0562550 0.0960701 0.0954898 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.1036884659 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.63D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.989601 0.143840 -0.000120 -0.000425 Ang= 16.54 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25614252. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 79. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1729 169. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 79. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1874 1139. Error on total polarization charges = 0.02721 SCF Done: E(RB3LYP) = -1012.24865382 A.U. after 17 cycles NFock= 17 Conv=0.22D-08 -V/T= 2.0062 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 0.000005213 -0.000011397 0.000000282 2 8 0.000002783 0.000019484 -0.000007744 3 6 -0.000005365 -0.000006579 0.000033878 4 6 0.000005995 -0.000002178 -0.000019044 5 6 0.000013341 -0.000056054 0.000017587 6 6 0.000023504 0.000003434 0.000033562 7 6 -0.000027641 0.000017672 -0.000076125 8 6 -0.000100595 0.000022132 0.000021860 9 6 -0.000001203 0.000062039 0.000048620 10 6 -0.000023263 -0.000011433 0.000024945 11 6 -0.000004352 0.000006374 0.000004055 12 6 -0.000007910 -0.000003581 -0.000006941 13 6 0.000012134 0.000007042 0.000000037 14 6 0.000000142 -0.000006889 0.000000204 15 1 0.000001256 0.000002439 -0.000008130 16 1 -0.000002379 -0.000000523 -0.000000953 17 7 0.000002713 0.000000735 0.000000659 18 8 0.000009995 -0.000007580 0.000004378 19 8 -0.000006740 0.000009800 -0.000002382 20 1 0.000000083 -0.000001365 0.000002045 21 1 -0.000014436 -0.000002303 0.000003246 22 1 0.000057668 -0.000027813 0.000004974 23 1 0.000016733 -0.000027475 0.000040344 24 6 0.000027265 0.000043070 -0.000013061 25 6 -0.000002965 0.000003119 -0.000001336 26 1 0.000000484 -0.000003474 -0.000000221 27 1 0.000004521 -0.000004504 0.000000015 28 1 0.000008306 -0.000005090 -0.000001056 29 1 -0.000000441 0.000000386 0.000007071 30 1 0.000000955 -0.000002328 0.000001740 31 1 -0.000003104 0.000000449 -0.000008111 32 1 0.000004833 0.000002512 -0.000000932 33 8 0.000010478 0.000013235 0.000041759 34 1 0.000012959 -0.000011084 -0.000026669 35 1 -0.000054100 0.000018846 -0.000041839 36 8 0.000009724 -0.000269820 -0.000191035 37 1 0.000023411 0.000228702 0.000114319 ------------------------------------------------------------------- Cartesian Forces: Max 0.000269820 RMS 0.000045259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190647 RMS 0.000037390 Search for a saddle point. Step number 77 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 38 39 41 42 43 46 47 48 49 52 53 56 57 58 59 60 61 62 64 65 66 67 68 69 70 71 72 73 74 75 76 77 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06054 0.00035 0.00108 0.00291 0.00357 Eigenvalues --- 0.00418 0.00627 0.00718 0.01364 0.01473 Eigenvalues --- 0.01704 0.01730 0.01771 0.01801 0.01828 Eigenvalues --- 0.01995 0.02018 0.02084 0.02150 0.02269 Eigenvalues --- 0.02297 0.02398 0.02412 0.02511 0.02742 Eigenvalues --- 0.02792 0.02811 0.02866 0.03220 0.04169 Eigenvalues --- 0.04295 0.04868 0.05442 0.06359 0.06492 Eigenvalues --- 0.07635 0.07823 0.08309 0.08406 0.09553 Eigenvalues --- 0.10786 0.10796 0.11080 0.11346 0.11396 Eigenvalues --- 0.11735 0.11745 0.12322 0.12451 0.12554 Eigenvalues --- 0.12821 0.15151 0.16047 0.16935 0.17321 Eigenvalues --- 0.17805 0.18081 0.18140 0.18417 0.18847 Eigenvalues --- 0.19427 0.19802 0.21095 0.21779 0.21907 Eigenvalues --- 0.22160 0.24049 0.25582 0.27979 0.29322 Eigenvalues --- 0.32081 0.32677 0.32998 0.33155 0.33925 Eigenvalues --- 0.34070 0.34287 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36482 0.36512 Eigenvalues --- 0.36713 0.36785 0.37434 0.39415 0.40386 Eigenvalues --- 0.41130 0.41962 0.44202 0.44872 0.45242 Eigenvalues --- 0.45918 0.46421 0.49084 0.49879 0.50491 Eigenvalues --- 0.51795 0.52327 0.52347 0.52581 0.68032 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.82359 -0.52415 0.06000 0.05289 0.05256 D35 D33 D39 R16 D38 1 -0.05240 0.05152 0.05044 -0.04857 -0.04821 RFO step: Lambda0=7.669850866D-12 Lambda=-1.40799200D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02993968 RMS(Int)= 0.01074549 Iteration 2 RMS(Cart)= 0.01070138 RMS(Int)= 0.00047524 Iteration 3 RMS(Cart)= 0.00047070 RMS(Int)= 0.00000489 Iteration 4 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70236 0.00000 0.00000 0.00019 0.00019 2.70255 R2 2.06699 0.00000 0.00000 -0.00002 -0.00002 2.06697 R3 2.07819 0.00001 0.00000 0.00005 0.00005 2.07824 R4 2.07812 0.00000 0.00000 -0.00004 -0.00004 2.07808 R5 2.58785 -0.00001 0.00000 -0.00028 -0.00028 2.58756 R6 2.65184 0.00002 0.00000 0.00041 0.00041 2.65225 R7 2.65237 -0.00001 0.00000 -0.00014 -0.00014 2.65223 R8 2.64589 -0.00000 0.00000 -0.00042 -0.00042 2.64548 R9 2.05464 -0.00001 0.00000 -0.00013 -0.00013 2.05451 R10 2.64701 -0.00000 0.00000 0.00012 0.00012 2.64713 R11 2.05991 0.00001 0.00000 0.00017 0.00017 2.06009 R12 2.87254 -0.00008 0.00000 -0.00079 -0.00079 2.87175 R13 2.65324 -0.00002 0.00000 -0.00012 -0.00012 2.65312 R14 2.86858 -0.00008 0.00000 -0.00075 -0.00075 2.86782 R15 2.08132 0.00002 0.00000 -0.00003 -0.00003 2.08128 R16 2.75625 -0.00001 0.00000 -0.00105 -0.00105 2.75520 R17 2.75878 -0.00003 0.00000 -0.00051 -0.00051 2.75828 R18 2.07633 -0.00000 0.00000 -0.00009 -0.00009 2.07624 R19 2.45570 -0.00008 0.00000 -0.00164 -0.00164 2.45406 R20 2.69064 -0.00003 0.00000 0.00008 0.00008 2.69072 R21 2.69202 0.00001 0.00000 0.00015 0.00015 2.69217 R22 2.61618 -0.00001 0.00000 -0.00015 -0.00015 2.61603 R23 2.05651 0.00001 0.00000 0.00002 0.00002 2.05653 R24 2.66039 0.00000 0.00000 0.00004 0.00004 2.66044 R25 2.05434 -0.00000 0.00000 -0.00002 -0.00002 2.05432 R26 2.66213 0.00001 0.00000 0.00008 0.00008 2.66221 R27 2.70341 0.00001 0.00000 -0.00016 -0.00016 2.70326 R28 2.61351 0.00002 0.00000 0.00005 0.00005 2.61356 R29 2.05442 -0.00000 0.00000 0.00002 0.00002 2.05444 R30 2.06089 0.00000 0.00000 0.00003 0.00003 2.06092 R31 2.35422 0.00001 0.00000 0.00008 0.00008 2.35429 R32 2.35423 0.00000 0.00000 0.00003 0.00003 2.35426 R33 3.93208 0.00000 0.00000 -0.00006 -0.00006 3.93202 R34 2.63532 -0.00001 0.00000 0.00034 0.00034 2.63565 R35 2.06177 -0.00000 0.00000 0.00025 0.00025 2.06202 R36 2.05960 -0.00000 0.00000 -0.00003 -0.00003 2.05957 R37 1.82782 -0.00002 0.00000 -0.00000 -0.00000 1.82781 R38 2.57167 -0.00005 0.00000 0.00028 0.00028 2.57195 R39 1.82664 -0.00002 0.00000 -0.00008 -0.00008 1.82656 A1 1.84570 -0.00000 0.00000 -0.00017 -0.00017 1.84552 A2 1.93927 0.00001 0.00000 0.00008 0.00008 1.93935 A3 1.93963 -0.00001 0.00000 -0.00001 -0.00001 1.93962 A4 1.91202 0.00000 0.00000 0.00002 0.00002 1.91205 A5 1.91193 0.00000 0.00000 0.00003 0.00003 1.91196 A6 1.91405 -0.00000 0.00000 0.00004 0.00004 1.91410 A7 2.06132 -0.00001 0.00000 0.00014 0.00014 2.06146 A8 2.17227 -0.00001 0.00000 -0.00041 -0.00041 2.17186 A9 2.02520 0.00001 0.00000 0.00021 0.00021 2.02542 A10 2.08569 0.00001 0.00000 0.00020 0.00020 2.08589 A11 2.08648 -0.00000 0.00000 0.00021 0.00021 2.08669 A12 2.11527 -0.00000 0.00000 -0.00037 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-0.00079 0.50983 D44 -2.71343 0.00002 0.00000 -0.00007 -0.00006 -2.71350 D45 2.78582 0.00001 0.00000 0.00004 0.00003 2.78585 D46 -0.43824 0.00000 0.00000 0.00076 0.00076 -0.43748 D47 -1.56028 -0.00002 0.00000 -0.00014 -0.00014 -1.56042 D48 1.49885 -0.00002 0.00000 0.00058 0.00059 1.49943 D49 0.80132 -0.00012 0.00000 -0.28152 -0.28149 0.51983 D50 3.00884 -0.00019 0.00000 -0.27828 -0.27828 2.73056 D51 -1.24051 -0.00015 0.00000 -0.27617 -0.27621 -1.51672 D52 3.05676 0.00001 0.00000 0.00080 0.00080 3.05756 D53 -0.08960 0.00000 0.00000 -0.00055 -0.00055 -0.09016 D54 -0.00484 0.00001 0.00000 0.00007 0.00007 -0.00477 D55 3.13199 0.00000 0.00000 -0.00128 -0.00128 3.13070 D56 -3.06077 0.00001 0.00000 0.00028 0.00028 -3.06050 D57 0.08378 0.00001 0.00000 0.00028 0.00028 0.08406 D58 0.00380 -0.00000 0.00000 0.00094 0.00094 0.00474 D59 -3.13484 -0.00000 0.00000 0.00094 0.00094 -3.13389 D60 0.00275 -0.00001 0.00000 -0.00079 -0.00079 0.00196 D61 3.13823 -0.00000 0.00000 -0.00090 -0.00090 3.13733 D62 -3.13414 0.00000 0.00000 0.00055 0.00054 -3.13359 D63 0.00135 0.00000 0.00000 0.00043 0.00043 0.00178 D64 0.00060 -0.00000 0.00000 0.00054 0.00054 0.00114 D65 3.13585 0.00000 0.00000 0.00043 0.00043 3.13628 D66 -3.13496 -0.00000 0.00000 0.00065 0.00065 -3.13431 D67 0.00029 -0.00000 0.00000 0.00054 0.00054 0.00083 D68 -0.00162 0.00000 0.00000 0.00044 0.00044 -0.00118 D69 3.13426 0.00000 0.00000 -0.00005 -0.00005 3.13422 D70 -3.13687 0.00000 0.00000 0.00055 0.00055 -3.13631 D71 -0.00098 0.00000 0.00000 0.00006 0.00006 -0.00092 D72 -3.13821 -0.00001 0.00000 -0.00423 -0.00423 3.14075 D73 0.00450 -0.00001 0.00000 -0.00437 -0.00437 0.00013 D74 -0.00294 -0.00001 0.00000 -0.00434 -0.00434 -0.00728 D75 3.13977 -0.00001 0.00000 -0.00448 -0.00448 3.13529 D76 -0.00068 -0.00000 0.00000 -0.00120 -0.00120 -0.00188 D77 3.13795 -0.00000 0.00000 -0.00120 -0.00120 3.13674 D78 -3.13649 0.00000 0.00000 -0.00071 -0.00071 -3.13720 D79 0.00213 -0.00000 0.00000 -0.00071 -0.00071 0.00143 D80 -2.11923 -0.00000 0.00000 -0.00023 -0.00022 -2.11945 D81 -0.00559 0.00001 0.00000 -0.00014 -0.00014 -0.00573 D82 -3.14037 -0.00000 0.00000 -0.00021 -0.00021 -3.14059 D83 3.13511 0.00001 0.00000 0.00092 0.00092 3.13603 D84 0.00033 0.00000 0.00000 0.00084 0.00084 0.00117 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.335192 0.001800 NO RMS Displacement 0.035226 0.001200 NO Predicted change in Energy=-8.712214D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.975656 -1.000876 -0.679691 2 8 0 -6.254932 -0.356813 0.374349 3 6 0 -4.924845 -0.095511 0.180650 4 6 0 -4.214638 -0.416598 -0.986546 5 6 0 -2.853832 -0.100357 -1.075955 6 6 0 -2.175322 0.534376 -0.027630 7 6 0 -0.696661 0.869929 -0.129344 8 6 0 0.178132 -0.369433 -0.171617 9 6 0 1.627231 -0.195206 -0.187064 10 6 0 2.288708 0.914391 0.411803 11 6 0 3.669308 1.001002 0.465135 12 6 0 4.454114 -0.029312 -0.086728 13 6 0 3.839162 -1.143010 -0.691848 14 6 0 2.458635 -1.213364 -0.736342 15 1 0 1.988135 -2.075669 -1.210102 16 1 0 4.453149 -1.930605 -1.121537 17 7 0 5.881069 0.059557 -0.039446 18 8 0 6.561452 -0.860864 -0.531397 19 8 0 6.408309 1.054617 0.493418 20 1 0 4.155878 1.858417 0.923254 21 1 0 1.702659 1.726265 0.838114 22 1 0 -0.150073 -1.056518 -0.963661 23 1 0 -0.435632 1.476305 0.752236 24 6 0 -2.906435 0.853378 1.127724 25 6 0 -4.261618 0.543262 1.239853 26 1 0 -4.821355 0.795626 2.140321 27 1 0 -2.407882 1.354759 1.958821 28 1 0 -2.318677 -0.351144 -1.992002 29 1 0 -4.702391 -0.907641 -1.824981 30 1 0 -8.001613 -1.107325 -0.315729 31 1 0 -6.971017 -0.389643 -1.593931 32 1 0 -6.557256 -1.994444 -0.896581 33 8 0 -0.430619 1.668892 -1.319560 34 1 0 -1.019418 2.436048 -1.301233 35 1 0 -0.082758 -1.032610 0.914006 36 8 0 -0.351823 -1.745535 2.041707 37 1 0 -1.272972 -1.533208 2.243363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430126 0.000000 3 C 2.401187 1.369280 0.000000 4 C 2.838796 2.453245 1.403509 0.000000 5 C 4.237617 3.706296 2.422432 1.399927 0.000000 6 C 5.081869 4.195119 2.828430 2.445952 1.400802 7 C 6.574844 5.714279 4.348070 3.842670 2.547727 8 C 7.199552 6.456203 5.122451 4.467971 3.175379 9 C 8.654562 7.903784 6.563144 5.900476 4.569360 10 C 9.523028 8.637775 7.287571 6.783836 5.448748 11 C 10.891896 10.017108 8.668491 8.140858 6.792592 12 C 11.486305 10.723970 9.383004 8.723929 7.374937 13 C 10.815759 10.180650 8.869405 8.091862 6.784603 14 C 9.436854 8.825733 7.523713 6.725326 5.438421 15 H 9.043565 8.568145 7.324242 6.424710 5.231109 16 H 11.475069 10.926001 9.644171 8.800056 7.532852 17 N 12.916262 12.150190 10.809268 10.151209 8.797637 18 O 13.538644 12.858232 11.533768 10.794844 9.461632 19 O 13.591606 12.742213 11.395657 10.825977 9.464890 20 H 11.604139 10.658026 9.318199 8.881924 7.547825 21 H 9.222482 8.238783 6.904704 6.552530 5.268948 22 H 6.831714 6.288812 5.003142 4.114694 2.870046 23 H 7.138540 6.112886 4.790653 4.570266 3.416992 24 C 4.823232 3.639309 2.423081 2.791841 2.401786 25 C 3.665381 2.352134 1.403501 2.424952 2.785511 26 H 3.977550 2.549886 2.155260 3.408063 3.875353 27 H 5.777138 4.498869 3.405918 3.882945 3.395010 28 H 4.881779 4.592794 3.402628 2.147067 1.090150 29 H 2.547178 2.747881 2.175224 1.087198 2.151725 30 H 1.093795 2.022466 3.276684 3.907465 5.300149 31 H 1.099756 2.094751 2.724421 2.822634 4.159711 32 H 1.099671 2.094874 2.726011 2.825872 4.163543 33 O 7.097507 6.394954 5.055870 4.333471 3.010240 34 H 6.904747 6.165894 4.884376 4.294886 3.138339 35 H 7.074809 6.232469 4.986159 4.589554 3.536650 36 O 7.199700 6.289303 5.205636 5.085050 4.322785 37 H 6.430258 5.449499 4.433727 4.509161 3.945890 6 7 8 9 10 6 C 0.000000 7 C 1.519664 0.000000 8 C 2.525143 1.517587 0.000000 9 C 3.875193 2.557014 1.459617 0.000000 10 C 4.501675 3.034345 2.538329 1.423868 0.000000 11 C 5.883898 4.408205 3.804189 2.454864 1.384341 12 C 6.653620 5.228856 4.290328 2.833524 2.414144 13 C 6.279238 4.994200 3.777857 2.458817 2.802651 14 C 5.003041 3.829419 2.496363 1.424634 2.423727 15 H 5.054201 4.129494 2.695516 2.170944 3.414877 16 H 7.156074 5.945417 4.649234 3.445383 3.889722 17 N 8.070380 6.628071 5.720576 4.264017 3.720138 18 O 8.861811 7.472449 6.412310 4.990811 4.722022 19 O 8.615153 7.134602 6.425363 4.988369 4.122795 20 H 6.537688 5.062826 4.688765 3.441545 2.153855 21 H 4.148355 2.725073 2.781310 2.179158 1.088271 22 H 2.740206 2.169341 1.098698 2.122209 3.424038 23 H 2.126486 1.101368 2.153360 2.816317 2.802440 24 C 1.403970 2.542360 3.563441 4.835527 5.244595 25 C 2.441152 3.832796 4.747277 6.104094 6.612879 26 H 3.430707 4.708503 5.630035 6.926957 7.318120 27 H 2.161735 2.742949 3.768166 4.825904 4.964388 28 H 2.159503 2.755258 3.090015 4.341924 5.348631 29 H 3.419936 4.699023 5.181003 6.576812 7.562968 30 H 6.060021 7.570112 8.214225 9.672805 10.512248 31 H 5.128918 6.564989 7.289288 8.714754 9.563785 32 H 5.133357 6.568094 6.966469 8.409904 9.403418 33 O 2.449531 1.457990 2.417255 2.998692 3.310835 34 H 2.564086 1.982479 3.252826 3.894820 4.024131 35 H 2.778659 2.255019 1.298632 2.199468 3.109159 36 O 3.578449 3.416582 2.659570 3.359701 4.087077 37 H 3.201022 3.425922 3.048312 4.013527 4.693711 11 12 13 14 15 11 C 0.000000 12 C 1.407843 0.000000 13 C 2.442182 1.408780 0.000000 14 C 2.795119 2.409547 1.383035 0.000000 15 H 3.885700 3.395674 2.136525 1.090591 0.000000 16 H 3.424362 2.164658 1.087160 2.154274 2.470866 17 N 2.456178 1.430501 2.457882 3.717398 4.591793 18 O 3.581078 2.308697 2.741571 4.123028 4.780336 19 O 2.739672 2.308754 3.582588 4.717623 5.677905 20 H 1.087099 2.161603 3.423073 3.882104 4.972660 21 H 2.129044 3.392328 3.890780 3.419331 4.327977 22 H 4.567551 4.798198 3.999421 2.623287 2.381457 23 H 4.142327 5.184627 5.217285 4.222199 4.726726 24 C 6.610689 7.512105 7.266326 6.044017 6.164541 25 C 7.981810 8.834684 8.496918 7.221695 7.205588 26 H 8.656777 9.574685 9.315796 8.081428 8.114113 27 H 6.268052 7.292936 7.231214 6.127164 6.413648 28 H 6.612245 7.043035 6.343220 5.014261 4.704677 29 H 8.886670 9.361334 8.619601 7.249752 6.819495 30 H 11.885503 12.504387 11.846802 10.469238 10.076342 31 H 10.926580 11.529749 10.873881 9.504331 9.124495 32 H 10.742885 11.214628 10.433234 9.051080 8.551526 33 O 4.521129 5.316426 5.150907 4.122539 4.459158 34 H 5.211868 6.124751 6.065213 5.072885 5.423032 35 H 4.291277 4.753029 4.239388 3.035621 3.144584 36 O 5.118451 5.529258 5.039813 3.987409 4.019782 37 H 5.831848 6.363218 5.907761 4.786004 4.780743 16 17 18 19 20 16 H 0.000000 17 N 2.677802 0.000000 18 O 2.436709 1.245838 0.000000 19 O 3.916922 1.245820 2.177789 0.000000 20 H 4.315811 2.671885 3.911174 2.429876 0.000000 21 H 4.977763 4.583354 5.672448 4.765823 2.458251 22 H 4.688135 6.202780 6.728276 7.042183 5.531592 23 H 6.246458 6.521859 7.487941 6.861803 4.610555 24 C 8.183717 8.900150 9.763820 9.338485 7.136398 25 C 9.361802 10.234485 11.056569 10.708220 8.525497 26 H 10.202376 10.946920 11.808909 11.352741 9.121485 27 H 8.207068 8.624229 9.568653 8.942187 6.664009 28 H 7.007855 8.439016 9.013871 9.182252 7.436446 29 H 9.239329 10.776514 11.337976 11.518381 9.678471 30 H 12.507927 13.934376 14.566747 14.593648 12.575186 31 H 11.537300 12.953545 13.582295 13.617976 11.627458 32 H 11.012888 12.635883 13.172655 13.391592 11.529422 33 O 6.070155 6.638227 7.477293 7.101771 5.109020 34 H 7.003495 7.406520 8.302522 7.765324 5.662657 35 H 5.052156 6.137518 6.801779 6.831351 5.130707 36 O 5.755703 6.814580 7.429460 7.479133 5.878672 37 H 6.653491 7.676486 8.338437 8.292239 6.535918 21 22 23 24 25 21 H 0.000000 22 H 3.797748 0.000000 23 H 2.154563 3.072627 0.000000 24 C 4.699952 3.952104 2.575635 0.000000 25 C 6.093725 4.931487 3.968187 1.394728 0.000000 26 H 6.717484 5.906438 4.650233 2.166935 1.089879 27 H 4.276745 4.410539 2.315252 1.091173 2.147505 28 H 5.338195 2.501575 3.796876 3.395441 3.875548 29 H 7.419852 4.635476 5.525440 3.878804 3.419446 30 H 10.175141 7.878393 8.065963 5.647013 4.373996 31 H 9.253354 6.882386 7.190098 5.047111 4.030073 32 H 9.223830 6.475816 7.227653 5.053355 4.034137 33 O 3.034752 2.762830 2.080734 3.575462 4.742805 34 H 3.534162 3.614931 2.340651 3.459119 4.533389 35 H 3.287075 1.879025 2.538768 3.402320 4.477993 36 O 4.209861 3.089932 3.471313 3.757095 4.600876 37 H 4.631768 3.431200 3.461469 3.099781 3.775018 26 27 28 29 30 26 H 0.000000 27 H 2.484034 0.000000 28 H 4.965337 4.304307 0.000000 29 H 4.317279 4.969948 2.453504 0.000000 30 H 4.446060 6.521140 5.973062 3.633536 0.000000 31 H 4.468842 6.040462 4.669498 2.338454 1.791926 32 H 4.474441 6.048784 4.676102 2.341706 1.791798 33 O 5.657910 3.841358 2.845608 5.014181 8.126193 34 H 5.384237 3.704722 3.151772 5.001885 7.891626 35 H 5.224997 3.492473 3.729425 5.372028 8.014119 36 O 5.142367 3.721032 4.699324 5.880543 8.030200 37 H 4.245598 3.115981 4.519855 5.357580 7.211444 31 32 33 34 35 31 H 0.000000 32 H 1.798022 0.000000 33 O 6.862190 7.150848 0.000000 34 H 6.594825 7.103566 0.967238 0.000000 35 H 7.358755 6.791353 3.522490 4.220924 0.000000 36 O 7.672681 6.870436 4.791935 5.395050 1.361017 37 H 6.964214 6.164060 4.863890 5.327611 1.853213 36 37 36 O 0.000000 37 H 0.966574 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.987123 -0.966815 -0.493257 2 8 0 -6.256943 -0.117324 0.395823 3 6 0 -4.920910 0.067625 0.159734 4 6 0 -4.213237 -0.520767 -0.899903 5 6 0 -2.845725 -0.259527 -1.046397 6 6 0 -2.157925 0.580424 -0.161152 7 6 0 -0.672132 0.855399 -0.322972 8 6 0 0.176437 -0.378950 -0.079283 9 6 0 1.628941 -0.241257 -0.121153 10 6 0 2.311443 0.961027 0.219587 11 6 0 3.693353 1.030112 0.263789 12 6 0 4.458299 -0.112942 -0.036721 13 6 0 3.822248 -1.321542 -0.382246 14 6 0 2.440720 -1.372807 -0.421474 15 1 0 1.953903 -2.309875 -0.694055 16 1 0 4.421079 -2.197350 -0.619478 17 7 0 5.886624 -0.043928 0.001470 18 8 0 6.549264 -1.064421 -0.266139 19 8 0 6.432749 1.034615 0.302403 20 1 0 4.196193 1.958593 0.522357 21 1 0 1.741069 1.859184 0.448325 22 1 0 -0.163214 -1.219408 -0.700093 23 1 0 -0.401685 1.638603 0.402604 24 6 0 -2.886499 1.164545 0.887235 25 6 0 -4.248345 0.914253 1.054548 26 1 0 -4.806026 1.372951 1.870896 27 1 0 -2.380611 1.829445 1.589122 28 1 0 -2.312528 -0.719694 -1.878488 29 1 0 -4.708082 -1.177452 -1.611165 30 1 0 -8.016469 -0.968735 -0.123350 31 1 0 -6.966115 -0.576170 -1.521080 32 1 0 -6.588989 -1.991779 -0.478626 33 8 0 -0.384771 1.361969 -1.659589 34 1 0 -0.957297 2.125199 -1.818469 35 1 0 -0.102508 -0.776749 1.125039 36 8 0 -0.390837 -1.213434 2.381438 37 1 0 -1.308051 -0.943179 2.522667 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0593175 0.0961931 0.0955453 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.7203692312 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.52D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999890 0.014839 0.000376 0.000169 Ang= 1.70 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25317075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1478. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 2586 743. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 971. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2548 2410. Error on total polarization charges = 0.02728 SCF Done: E(RB3LYP) = -1012.24867960 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0062 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 -0.000004842 0.000014601 0.000011897 2 8 -0.000036627 -0.000031683 0.000009089 3 6 0.000041935 -0.000006846 -0.000076967 4 6 -0.000041884 0.000003470 0.000056514 5 6 0.000026330 0.000108662 0.000002578 6 6 -0.000070146 0.000120855 -0.000045252 7 6 -0.000041207 -0.000232212 0.000092956 8 6 0.000034701 -0.000047797 -0.000030916 9 6 0.000192155 -0.000079565 0.000061691 10 6 0.000003340 0.000026360 -0.000087966 11 6 0.000029292 0.000000691 -0.000026142 12 6 -0.000037168 -0.000017215 0.000019598 13 6 0.000005860 0.000007682 0.000001931 14 6 -0.000026522 0.000001092 0.000037106 15 1 0.000007658 -0.000008413 0.000021256 16 1 0.000012335 0.000015434 -0.000007635 17 7 0.000043488 -0.000004946 -0.000019364 18 8 -0.000056936 0.000019907 -0.000005146 19 8 0.000038032 -0.000017687 0.000015068 20 1 -0.000015567 -0.000001098 0.000019353 21 1 0.000043081 -0.000025877 0.000053006 22 1 -0.000002427 0.000059839 -0.000077366 23 1 -0.000019984 0.000036324 -0.000015304 24 6 -0.000072714 -0.000067437 0.000031837 25 6 0.000032362 -0.000004092 -0.000031822 26 1 0.000001402 0.000001634 -0.000000266 27 1 -0.000039550 0.000049872 -0.000049630 28 1 -0.000047720 0.000004100 0.000032101 29 1 -0.000007292 0.000002772 -0.000044523 30 1 -0.000002322 -0.000003497 -0.000005605 31 1 0.000002399 -0.000003479 0.000024085 32 1 0.000003434 -0.000001421 0.000005184 33 8 -0.000095944 0.000076944 -0.000091691 34 1 -0.000018391 -0.000022394 0.000020299 35 1 0.000055802 0.000056227 0.000015929 36 8 0.000120644 -0.000004215 0.000167763 37 1 -0.000057006 -0.000026592 -0.000083645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232212 RMS 0.000053398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331940 RMS 0.000070981 Search for a saddle point. Step number 78 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06052 0.00068 0.00172 0.00343 0.00372 Eigenvalues --- 0.00423 0.00575 0.00647 0.01366 0.01479 Eigenvalues --- 0.01704 0.01727 0.01771 0.01801 0.01837 Eigenvalues --- 0.01996 0.02031 0.02082 0.02153 0.02252 Eigenvalues --- 0.02291 0.02396 0.02424 0.02488 0.02739 Eigenvalues --- 0.02793 0.02812 0.02863 0.03220 0.03971 Eigenvalues --- 0.04320 0.04881 0.05418 0.06278 0.06466 Eigenvalues --- 0.07628 0.07824 0.08309 0.08406 0.09535 Eigenvalues --- 0.10785 0.10797 0.11080 0.11346 0.11398 Eigenvalues --- 0.11734 0.11745 0.12330 0.12451 0.12554 Eigenvalues --- 0.12825 0.15151 0.16084 0.16963 0.17320 Eigenvalues --- 0.17813 0.18081 0.18137 0.18418 0.18848 Eigenvalues --- 0.19427 0.19797 0.21051 0.21791 0.21920 Eigenvalues --- 0.22158 0.24060 0.25580 0.27980 0.29325 Eigenvalues --- 0.32077 0.32676 0.32998 0.33155 0.33918 Eigenvalues --- 0.34073 0.34292 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36482 0.36514 Eigenvalues --- 0.36713 0.36786 0.37435 0.39414 0.40387 Eigenvalues --- 0.41131 0.41962 0.44203 0.44867 0.45250 Eigenvalues --- 0.45918 0.46422 0.49082 0.49882 0.50412 Eigenvalues --- 0.51794 0.52326 0.52347 0.52581 0.68032 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.82277 -0.52367 0.06477 0.05556 0.05555 D35 D32 D38 R16 R17 1 -0.05503 -0.05119 -0.05092 -0.04830 0.04730 RFO step: Lambda0=4.148297943D-08 Lambda=-1.89959529D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00910651 RMS(Int)= 0.00030530 Iteration 2 RMS(Cart)= 0.00032349 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70255 -0.00003 0.00000 -0.00010 -0.00010 2.70245 R2 2.06697 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07824 -0.00002 0.00000 -0.00005 -0.00005 2.07819 R4 2.07808 0.00000 0.00000 0.00001 0.00001 2.07809 R5 2.58756 0.00005 0.00000 0.00012 0.00012 2.58768 R6 2.65225 -0.00006 0.00000 -0.00022 -0.00022 2.65202 R7 2.65223 -0.00002 0.00000 0.00004 0.00004 2.65227 R8 2.64548 0.00004 0.00000 0.00020 0.00020 2.64567 R9 2.05451 0.00004 0.00000 0.00011 0.00011 2.05462 R10 2.64713 -0.00001 0.00000 -0.00005 -0.00005 2.64708 R11 2.06009 -0.00005 0.00000 -0.00014 -0.00014 2.05995 R12 2.87175 0.00016 0.00000 0.00041 0.00041 2.87216 R13 2.65312 0.00002 0.00000 0.00007 0.00007 2.65319 R14 2.86782 0.00027 0.00000 0.00030 0.00030 2.86813 R15 2.08128 -0.00003 0.00000 0.00005 0.00005 2.08133 R16 2.75520 0.00003 0.00000 0.00089 0.00089 2.75609 R17 2.75828 0.00023 0.00000 0.00041 0.00041 2.75868 R18 2.07624 0.00002 0.00000 0.00005 0.00005 2.07629 R19 2.45406 0.00005 0.00000 0.00127 0.00127 2.45533 R20 2.69072 0.00004 0.00000 -0.00004 -0.00004 2.69069 R21 2.69217 -0.00003 0.00000 -0.00008 -0.00008 2.69209 R22 2.61603 0.00005 0.00000 0.00012 0.00012 2.61615 R23 2.05653 -0.00002 0.00000 0.00002 0.00002 2.05655 R24 2.66044 0.00000 0.00000 -0.00004 -0.00004 2.66040 R25 2.05432 -0.00000 0.00000 0.00001 0.00001 2.05433 R26 2.66221 -0.00005 0.00000 -0.00007 -0.00007 2.66214 R27 2.70326 0.00002 0.00000 0.00012 0.00012 2.70338 R28 2.61356 -0.00003 0.00000 -0.00005 -0.00005 2.61351 R29 2.05444 -0.00000 0.00000 -0.00001 -0.00001 2.05442 R30 2.06092 -0.00001 0.00000 -0.00003 -0.00003 2.06089 R31 2.35429 -0.00004 0.00000 -0.00007 -0.00007 2.35422 R32 2.35426 0.00001 0.00000 -0.00001 -0.00001 2.35425 R33 3.93202 0.00005 0.00000 0.00012 0.00012 3.93214 R34 2.63565 -0.00003 0.00000 -0.00017 -0.00017 2.63549 R35 2.06202 -0.00003 0.00000 -0.00012 -0.00012 2.06190 R36 2.05957 -0.00000 0.00000 0.00001 0.00001 2.05958 R37 1.82781 -0.00001 0.00000 -0.00003 -0.00003 1.82779 R38 2.57195 0.00007 0.00000 -0.00082 -0.00082 2.57113 R39 1.82656 0.00003 0.00000 0.00007 0.00007 1.82663 A1 1.84552 0.00001 0.00000 0.00012 0.00012 1.84564 A2 1.93935 -0.00002 0.00000 -0.00006 -0.00006 1.93930 A3 1.93962 -0.00001 0.00000 -0.00006 -0.00006 1.93956 A4 1.91205 -0.00000 0.00000 -0.00003 -0.00003 1.91202 A5 1.91196 0.00000 0.00000 0.00001 0.00001 1.91197 A6 1.91410 0.00001 0.00000 0.00002 0.00002 1.91412 A7 2.06146 0.00003 0.00000 -0.00006 -0.00006 2.06140 A8 2.17186 0.00007 0.00000 0.00030 0.00030 2.17217 A9 2.02542 -0.00004 0.00000 -0.00017 -0.00017 2.02525 A10 2.08589 -0.00003 0.00000 -0.00013 -0.00014 2.08576 A11 2.08669 -0.00001 0.00000 -0.00014 -0.00014 2.08655 A12 2.11490 0.00002 0.00000 0.00028 0.00028 2.11518 A13 2.08159 -0.00001 0.00000 -0.00013 -0.00013 2.08146 A14 2.12398 0.00006 0.00000 0.00032 0.00032 2.12431 A15 2.07018 -0.00006 0.00000 -0.00033 -0.00033 2.06985 A16 2.08899 -0.00001 0.00000 0.00000 0.00000 2.08900 A17 2.11913 -0.00003 0.00000 -0.00037 -0.00037 2.11876 A18 2.05621 -0.00009 0.00000 -0.00031 -0.00031 2.05590 A19 2.10785 0.00012 0.00000 0.00068 0.00068 2.10853 A20 1.96321 0.00031 0.00000 0.00139 0.00139 1.96460 A21 1.87403 -0.00003 0.00000 0.00028 0.00028 1.87430 A22 1.93177 -0.00028 0.00000 -0.00182 -0.00182 1.92995 A23 1.91273 -0.00008 0.00000 0.00031 0.00030 1.91303 A24 1.89611 0.00005 0.00000 0.00028 0.00028 1.89638 A25 2.06587 0.00033 0.00000 0.00149 0.00149 2.06736 A26 1.93756 -0.00015 0.00000 -0.00078 -0.00079 1.93678 A27 1.85247 0.00000 0.00000 0.00113 0.00113 1.85360 A28 1.94291 -0.00011 0.00000 -0.00035 -0.00035 1.94256 A29 1.84341 -0.00022 0.00000 -0.00447 -0.00447 1.83894 A30 1.79597 0.00012 0.00000 0.00314 0.00314 1.79912 A31 2.15290 0.00022 0.00000 0.00045 0.00045 2.15335 A32 2.09227 -0.00018 0.00000 -0.00050 -0.00050 2.09177 A33 2.03531 -0.00004 0.00000 0.00001 0.00001 2.03532 A34 2.12735 -0.00000 0.00000 -0.00001 -0.00001 2.12735 A35 2.08972 0.00004 0.00000 0.00014 0.00014 2.08986 A36 2.06609 -0.00004 0.00000 -0.00012 -0.00012 2.06597 A37 2.08870 -0.00001 0.00000 -0.00005 -0.00005 2.08865 A38 2.10826 -0.00001 0.00000 -0.00016 -0.00016 2.10810 A39 2.08621 0.00002 0.00000 0.00021 0.00021 2.08643 A40 2.09854 -0.00001 0.00000 0.00002 0.00002 2.09856 A41 2.09168 0.00011 0.00000 0.00033 0.00033 2.09202 A42 2.09294 -0.00011 0.00000 -0.00035 -0.00035 2.09259 A43 2.08261 0.00002 0.00000 0.00003 0.00003 2.08264 A44 2.08973 -0.00002 0.00000 -0.00015 -0.00015 2.08958 A45 2.11084 0.00001 0.00000 0.00012 0.00012 2.11095 A46 2.13385 0.00004 0.00000 0.00000 0.00000 2.13386 A47 2.07236 -0.00001 0.00000 0.00005 0.00005 2.07241 A48 2.07697 -0.00002 0.00000 -0.00005 -0.00005 2.07692 A49 2.07810 -0.00009 0.00000 -0.00024 -0.00024 2.07786 A50 2.07821 0.00009 0.00000 0.00020 0.00020 2.07841 A51 2.12688 0.00000 0.00000 0.00004 0.00004 2.12692 A52 2.11954 0.00002 0.00000 0.00000 0.00000 2.11955 A53 2.08662 -0.00000 0.00000 0.00008 0.00008 2.08670 A54 2.07702 -0.00002 0.00000 -0.00008 -0.00008 2.07694 A55 2.09402 0.00004 0.00000 0.00025 0.00025 2.09427 A56 2.07856 -0.00002 0.00000 -0.00010 -0.00010 2.07846 A57 2.11058 -0.00002 0.00000 -0.00015 -0.00015 2.11043 A58 1.88398 -0.00003 0.00000 -0.00068 -0.00068 1.88329 A59 1.62390 -0.00003 0.00000 0.00045 0.00045 1.62435 A60 1.81955 -0.00010 0.00000 -0.00062 -0.00062 1.81894 A61 3.14310 0.00012 0.00000 0.00520 0.00520 3.14830 A62 3.12624 0.00007 0.00000 0.00195 0.00195 3.12819 D1 -3.13982 0.00000 0.00000 -0.00049 -0.00049 -3.14031 D2 -1.06656 -0.00000 0.00000 -0.00048 -0.00048 -1.06704 D3 1.07007 -0.00000 0.00000 -0.00054 -0.00054 1.06953 D4 0.00045 -0.00000 0.00000 0.00013 0.00013 0.00057 D5 3.13636 -0.00001 0.00000 0.00009 0.00009 3.13645 D6 3.14027 0.00001 0.00000 0.00096 0.00096 3.14123 D7 -0.00137 0.00002 0.00000 0.00133 0.00133 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D26 -0.12961 -0.00007 0.00000 -0.00504 -0.00504 -0.13465 D27 -2.18247 0.00006 0.00000 -0.00362 -0.00362 -2.18609 D28 0.00796 0.00003 0.00000 0.00119 0.00119 0.00916 D29 -3.13380 0.00005 0.00000 0.00233 0.00233 -3.13147 D30 -3.13344 -0.00000 0.00000 -0.00033 -0.00033 -3.13377 D31 0.00798 0.00002 0.00000 0.00081 0.00081 0.00879 D32 -3.07761 -0.00006 0.00000 -0.00433 -0.00433 -3.08194 D33 0.92713 -0.00007 0.00000 -0.00443 -0.00444 0.92270 D34 -1.01210 -0.00014 0.00000 -0.00833 -0.00833 -1.02043 D35 -0.99434 0.00004 0.00000 -0.00288 -0.00288 -0.99722 D36 3.01040 0.00003 0.00000 -0.00299 -0.00299 3.00741 D37 1.07117 -0.00005 0.00000 -0.00688 -0.00688 1.06429 D38 1.06078 0.00006 0.00000 -0.00314 -0.00314 1.05764 D39 -1.21767 0.00005 0.00000 -0.00324 -0.00324 -1.22091 D40 3.12628 -0.00003 0.00000 -0.00714 -0.00713 3.11915 D41 0.93676 -0.00014 0.00000 -0.00354 -0.00354 0.93321 D42 3.10040 0.00009 0.00000 -0.00282 -0.00282 3.09758 D43 0.50983 0.00003 0.00000 0.00234 0.00234 0.51217 D44 -2.71350 0.00002 0.00000 0.00166 0.00166 -2.71183 D45 2.78585 0.00002 0.00000 0.00225 0.00225 2.78810 D46 -0.43748 0.00001 0.00000 0.00158 0.00157 -0.43590 D47 -1.56042 -0.00000 0.00000 0.00340 0.00340 -1.55702 D48 1.49943 -0.00001 0.00000 0.00272 0.00273 1.50216 D49 0.51983 -0.00006 0.00000 0.07060 0.07061 0.59044 D50 2.73056 0.00018 0.00000 0.06933 0.06933 2.79989 D51 -1.51672 0.00003 0.00000 0.06839 0.06838 -1.44834 D52 3.05756 -0.00002 0.00000 -0.00053 -0.00053 3.05703 D53 -0.09016 0.00002 0.00000 0.00116 0.00116 -0.08900 D54 -0.00477 -0.00000 0.00000 0.00015 0.00015 -0.00462 D55 3.13070 0.00004 0.00000 0.00183 0.00183 3.13253 D56 -3.06050 -0.00002 0.00000 -0.00032 -0.00032 -3.06082 D57 0.08406 -0.00001 0.00000 -0.00022 -0.00022 0.08383 D58 0.00474 -0.00001 0.00000 -0.00093 -0.00093 0.00381 D59 -3.13389 -0.00001 0.00000 -0.00083 -0.00083 -3.13472 D60 0.00196 0.00001 0.00000 0.00058 0.00058 0.00253 D61 3.13733 0.00002 0.00000 0.00099 0.00099 3.13831 D62 -3.13359 -0.00003 0.00000 -0.00109 -0.00109 -3.13468 D63 0.00178 -0.00002 0.00000 -0.00068 -0.00068 0.00110 D64 0.00114 -0.00001 0.00000 -0.00056 -0.00056 0.00058 D65 3.13628 -0.00001 0.00000 -0.00044 -0.00044 3.13584 D66 -3.13431 -0.00002 0.00000 -0.00097 -0.00097 -3.13528 D67 0.00083 -0.00001 0.00000 -0.00084 -0.00084 -0.00001 D68 -0.00118 -0.00001 0.00000 -0.00019 -0.00019 -0.00137 D69 3.13422 -0.00000 0.00000 0.00001 0.00001 3.13423 D70 -3.13631 -0.00001 0.00000 -0.00032 -0.00032 -3.13663 D71 -0.00092 -0.00000 0.00000 -0.00012 -0.00012 -0.00104 D72 3.14075 0.00001 0.00000 0.00256 0.00256 -3.13988 D73 0.00013 0.00002 0.00000 0.00267 0.00267 0.00280 D74 -0.00728 0.00001 0.00000 0.00268 0.00268 -0.00459 D75 3.13529 0.00002 0.00000 0.00280 0.00280 3.13809 D76 -0.00188 0.00002 0.00000 0.00096 0.00096 -0.00093 D77 3.13674 0.00001 0.00000 0.00086 0.00086 3.13760 D78 -3.13720 0.00001 0.00000 0.00075 0.00075 -3.13645 D79 0.00143 0.00001 0.00000 0.00065 0.00065 0.00208 D80 -2.11945 -0.00001 0.00000 0.00249 0.00249 -2.11696 D81 -0.00573 -0.00001 0.00000 -0.00016 -0.00016 -0.00589 D82 -3.14059 -0.00001 0.00000 -0.00010 -0.00010 -3.14069 D83 3.13603 -0.00003 0.00000 -0.00129 -0.00129 3.13474 D84 0.00117 -0.00003 0.00000 -0.00123 -0.00124 -0.00006 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.071267 0.001800 NO RMS Displacement 0.009200 0.001200 NO Predicted change in Energy=-9.622511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977383 -0.999405 -0.685403 2 8 0 -6.257648 -0.357069 0.370293 3 6 0 -4.927473 -0.094925 0.177904 4 6 0 -4.216163 -0.413268 -0.989230 5 6 0 -2.855056 -0.097174 -1.076175 6 6 0 -2.177251 0.534575 -0.025630 7 6 0 -0.698245 0.870030 -0.125860 8 6 0 0.178498 -0.368287 -0.163918 9 6 0 1.627763 -0.194014 -0.183147 10 6 0 2.291119 0.916864 0.411206 11 6 0 3.671941 1.002839 0.461368 12 6 0 4.454922 -0.029147 -0.089907 13 6 0 3.838028 -1.144124 -0.690598 14 6 0 2.457395 -1.214238 -0.731160 15 1 0 1.985450 -2.077983 -1.200811 16 1 0 4.450749 -1.932946 -1.119822 17 7 0 5.882124 0.058819 -0.046637 18 8 0 6.560262 -0.862106 -0.540645 19 8 0 6.411722 1.053337 0.484881 20 1 0 4.159813 1.860897 0.916909 21 1 0 1.706538 1.729587 0.837935 22 1 0 -0.150913 -1.059208 -0.952151 23 1 0 -0.438665 1.479808 0.753831 24 6 0 -2.909985 0.852037 1.129165 25 6 0 -4.265298 0.542024 1.238893 26 1 0 -4.826122 0.793161 2.139032 27 1 0 -2.412894 1.353049 1.961274 28 1 0 -2.319174 -0.345956 -1.992255 29 1 0 -4.703016 -0.901730 -1.829769 30 1 0 -8.003463 -1.107439 -0.322250 31 1 0 -6.972737 -0.386205 -1.598292 32 1 0 -6.558067 -1.992176 -0.904191 33 8 0 -0.432893 1.666337 -1.318582 34 1 0 -1.024973 2.431013 -1.303391 35 1 0 -0.074733 -1.025513 0.927925 36 8 0 -0.328940 -1.729403 2.064196 37 1 0 -1.266712 -1.570920 2.236843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430073 0.000000 3 C 2.401149 1.369343 0.000000 4 C 2.839050 2.453390 1.403391 0.000000 5 C 4.237959 3.706406 2.422318 1.400031 0.000000 6 C 5.082289 4.195405 2.828677 2.446240 1.400775 7 C 6.575366 5.714796 4.348537 3.842916 2.547629 8 C 7.202561 6.458288 5.124696 4.471712 3.179335 9 C 8.657335 7.906491 6.565919 5.903331 4.571931 10 C 9.527841 8.643263 7.292887 6.787870 5.451944 11 C 10.896429 10.022694 8.673832 8.144433 6.795275 12 C 11.488847 10.727464 9.386446 8.726055 7.376526 13 C 10.816381 10.181730 8.870689 8.092795 6.785437 14 C 9.437334 8.826092 7.524329 6.726405 5.439578 15 H 9.042198 8.566130 7.322696 6.424644 5.231600 16 H 11.474425 10.925823 9.644349 8.800105 7.533045 17 N 12.918776 12.154047 10.813021 10.153164 8.799011 18 O 13.539115 12.860159 11.535724 10.795093 9.461508 19 O 13.596008 12.748149 11.401318 10.829398 9.467510 20 H 11.609731 10.664973 9.324705 8.886065 7.550815 21 H 9.229217 8.246277 6.911916 6.558105 5.273425 22 H 6.831942 6.287613 5.002238 4.116415 2.872853 23 H 7.139518 6.114064 4.791750 4.570720 3.416831 24 C 4.823300 3.639323 2.423199 2.791898 2.401571 25 C 3.665286 2.352083 1.403523 2.424773 2.785119 26 H 3.977267 2.549654 2.155224 3.407865 3.874964 27 H 5.776980 4.498650 3.405898 3.882928 3.394812 28 H 4.881984 4.592748 3.402327 2.146895 1.090076 29 H 2.547912 2.748419 2.175331 1.087256 2.151783 30 H 1.093798 2.022509 3.276745 3.907734 5.300484 31 H 1.099728 2.094643 2.724486 2.823188 4.160702 32 H 1.099677 2.094788 2.725680 2.825721 4.163280 33 O 7.094889 6.393297 5.053985 4.329707 3.005929 34 H 6.897888 6.160804 4.878944 4.286294 3.129306 35 H 7.088729 6.243894 4.997760 4.604538 3.550835 36 O 7.231527 6.316817 5.232219 5.115283 4.348259 37 H 6.440335 5.465060 4.451849 4.521832 3.958643 6 7 8 9 10 6 C 0.000000 7 C 1.519879 0.000000 8 C 2.526625 1.517747 0.000000 9 C 3.877343 2.558474 1.459832 0.000000 10 C 4.505918 3.037586 2.538808 1.423849 0.000000 11 C 5.888080 4.411463 3.804618 2.454898 1.384406 12 C 6.656398 5.231151 4.290489 2.833496 2.414145 13 C 6.280430 4.995351 3.777761 2.458757 2.802601 14 C 5.003604 3.829964 2.496150 1.424592 2.423684 15 H 5.053176 4.128986 2.695048 2.170925 3.414841 16 H 7.156556 5.946157 4.649090 3.445358 3.889662 17 N 8.073432 6.630656 5.720797 4.264052 3.720374 18 O 8.863413 7.473839 6.411918 4.990360 4.721900 19 O 8.619755 7.138504 6.426121 4.988828 4.123521 20 H 6.542620 5.066548 4.689169 3.441519 2.153822 21 H 4.154229 2.729601 2.782030 2.179233 1.088279 22 H 2.739458 2.168937 1.098725 2.122172 3.424488 23 H 2.126900 1.101393 2.153742 2.819527 2.808205 24 C 1.404007 2.543070 3.563704 4.838135 5.250824 25 C 2.441109 3.833275 4.748038 6.106727 6.619076 26 H 3.430619 4.709035 5.630165 6.929622 7.325012 27 H 2.161763 2.743986 3.767592 4.828961 4.971992 28 H 2.159419 2.754898 3.095429 4.344453 5.350340 29 H 3.420143 4.699003 5.185442 6.579589 7.566186 30 H 6.060441 7.570678 8.216807 9.675444 10.517328 31 H 5.130087 6.566234 7.293690 8.718267 9.568443 32 H 5.133020 6.567765 6.968955 8.411962 9.407490 33 O 2.448550 1.458459 2.418004 2.999404 3.312720 34 H 2.560643 1.982422 3.253125 3.896502 4.028518 35 H 2.786346 2.256616 1.299305 2.196444 3.104365 36 O 3.592940 3.419032 2.659816 3.352112 4.074286 37 H 3.221952 3.444381 3.049363 4.016244 4.709584 11 12 13 14 15 11 C 0.000000 12 C 1.407820 0.000000 13 C 2.442143 1.408745 0.000000 14 C 2.795117 2.409515 1.383008 0.000000 15 H 3.885686 3.395604 2.136459 1.090577 0.000000 16 H 3.424258 2.164531 1.087152 2.154312 2.470890 17 N 2.456451 1.430565 2.457658 3.717259 4.591525 18 O 3.581124 2.308559 2.740908 4.122356 4.779444 19 O 2.740346 2.308943 3.582524 4.717770 5.677905 20 H 1.087105 2.161719 3.423123 3.882114 4.972661 21 H 2.129032 3.392293 3.890743 3.419350 4.328033 22 H 4.567744 4.797729 3.998409 2.622239 2.379870 23 H 4.148508 5.189993 5.221254 4.224955 4.728090 24 C 6.617435 7.516946 7.268555 6.044756 6.162718 25 C 7.988533 8.839354 8.498819 7.222199 7.203363 26 H 8.664618 9.580299 9.318121 8.081910 8.111444 27 H 6.276750 7.299638 7.234800 6.128612 6.412191 28 H 6.613092 7.043271 6.343700 5.015963 4.707025 29 H 8.889129 9.362497 8.620088 7.250937 6.820171 30 H 11.890434 12.507121 11.847276 10.469392 10.074334 31 H 10.930728 11.532307 10.875247 9.506047 9.125197 32 H 10.746532 11.216170 10.432814 9.050617 8.549095 33 O 4.523065 5.317428 5.151099 4.122686 4.458944 34 H 5.216806 6.128147 6.066787 5.073676 5.422565 35 H 4.285961 4.748316 4.235964 3.033126 3.143814 36 O 5.103063 5.515104 5.029420 3.980336 4.017236 37 H 5.845242 6.366155 5.900038 4.775483 4.759321 16 17 18 19 20 16 H 0.000000 17 N 2.677253 0.000000 18 O 2.435609 1.245800 0.000000 19 O 3.916423 1.245814 2.177772 0.000000 20 H 4.315803 2.672501 3.911696 2.431027 0.000000 21 H 4.977716 4.583607 5.672389 4.766625 2.458055 22 H 4.686878 6.202215 6.726668 7.042448 5.531975 23 H 6.250107 6.527812 7.493011 6.868916 4.617122 24 C 8.185016 8.905778 9.767914 9.346114 7.144571 25 C 9.362611 10.239933 11.060338 10.715816 8.533791 26 H 10.203535 10.953672 11.813988 11.361911 9.131301 27 H 8.209782 8.632153 9.575179 8.952285 6.674510 28 H 7.007962 8.438635 9.012101 9.182743 7.437116 29 H 9.238986 10.777170 11.336880 11.520299 9.681223 30 H 12.506998 13.937204 14.567429 14.598561 12.581407 31 H 11.537651 12.955814 13.582605 13.621880 11.632255 32 H 11.011087 12.637260 13.171932 13.394778 11.534102 33 O 6.069951 6.639382 7.476793 7.104716 5.111577 34 H 7.004382 7.410447 8.304349 7.771765 5.668930 35 H 5.049425 6.132674 6.797541 6.825833 5.124730 36 O 5.746724 6.799314 7.416098 7.461528 5.861349 37 H 6.639852 7.679596 8.335370 8.301472 6.554904 21 22 23 24 25 21 H 0.000000 22 H 3.798935 0.000000 23 H 2.161333 3.072422 0.000000 24 C 4.708205 3.949331 2.577284 0.000000 25 C 6.101958 4.928771 3.969615 1.394640 0.000000 26 H 6.726470 5.902903 4.651886 2.166766 1.089883 27 H 4.286420 4.407220 2.317665 1.091108 2.147323 28 H 5.340806 2.508366 3.796145 3.395219 3.875077 29 H 7.424477 4.638605 5.525522 3.878911 3.419460 30 H 10.182283 7.877922 8.067092 5.647095 4.373989 31 H 9.259676 6.885326 7.190868 5.047596 4.030069 32 H 9.229855 6.474902 7.228471 5.052979 4.033828 33 O 3.038377 2.764485 2.080798 3.576386 4.742582 34 H 3.540965 3.615106 2.341092 3.458867 4.531135 35 H 3.282012 1.881921 2.537595 3.406516 4.484942 36 O 4.196606 3.095029 3.468159 3.768276 4.619027 37 H 4.657307 3.417096 3.491694 3.130179 3.801572 26 27 28 29 30 26 H 0.000000 27 H 2.483695 0.000000 28 H 4.964867 4.304160 0.000000 29 H 4.317313 4.969979 2.453159 0.000000 30 H 4.445862 6.520962 5.973267 3.634265 0.000000 31 H 4.468384 6.040503 4.670383 2.339013 1.791887 32 H 4.474254 6.048461 4.675696 2.342430 1.791811 33 O 5.658445 3.843958 2.839228 5.009015 8.124042 34 H 5.383453 3.707610 3.140230 4.991217 7.885595 35 H 5.229728 3.491757 3.745232 5.388989 8.027105 36 O 5.156895 3.722226 4.725436 5.914435 8.061034 37 H 4.274090 3.152660 4.526973 5.365942 7.221329 31 32 33 34 35 31 H 0.000000 32 H 1.798019 0.000000 33 O 6.860082 7.146622 0.000000 34 H 6.587835 7.095004 0.967222 0.000000 35 H 7.373802 6.806226 3.524363 4.222476 0.000000 36 O 7.704416 6.905244 4.794272 5.397607 1.360585 37 H 6.976427 6.167819 4.880178 5.348567 1.852444 36 37 36 O 0.000000 37 H 0.966613 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989074 -0.970785 -0.496049 2 8 0 -6.260158 -0.119698 0.392456 3 6 0 -4.924072 0.066007 0.156899 4 6 0 -4.215076 -0.522738 -0.901501 5 6 0 -2.847346 -0.261167 -1.046344 6 6 0 -2.160550 0.579257 -0.160810 7 6 0 -0.674492 0.854370 -0.321984 8 6 0 0.176360 -0.377071 -0.070670 9 6 0 1.629009 -0.239936 -0.116643 10 6 0 2.313111 0.963742 0.215788 11 6 0 3.695224 1.031986 0.256846 12 6 0 4.458613 -0.113228 -0.039262 13 6 0 3.820902 -1.323240 -0.376539 14 6 0 2.439271 -1.373864 -0.411846 15 1 0 1.951215 -2.312324 -0.677275 16 1 0 4.418674 -2.200668 -0.610395 17 7 0 5.887163 -0.045513 -0.004973 18 8 0 6.547831 -1.067548 -0.271395 19 8 0 6.435350 1.033204 0.291527 20 1 0 4.199139 1.961395 0.509958 21 1 0 1.743980 1.863329 0.442029 22 1 0 -0.164363 -1.222343 -0.684362 23 1 0 -0.405629 1.642752 0.398594 24 6 0 -2.890936 1.164761 0.885591 25 6 0 -4.252835 0.914169 1.051292 26 1 0 -4.811754 1.373942 1.866193 27 1 0 -2.386703 1.831816 1.586521 28 1 0 -2.313252 -0.721781 -1.877515 29 1 0 -4.708780 -1.179687 -1.613400 30 1 0 -8.018575 -0.973585 -0.126571 31 1 0 -6.968123 -0.581028 -1.524179 32 1 0 -6.589729 -1.995268 -0.480333 33 8 0 -0.387995 1.353826 -1.661972 34 1 0 -0.964043 2.113355 -1.825684 35 1 0 -0.094729 -0.764240 1.139622 36 8 0 -0.367937 -1.186739 2.403759 37 1 0 -1.302855 -0.974994 2.527989 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0582201 0.0961156 0.0955073 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4010952296 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002387 -0.000179 -0.000091 Ang= 0.27 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25526667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1173 492. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2819 2628. Error on total polarization charges = 0.02728 SCF Done: E(RB3LYP) = -1012.24868965 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0062 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 -0.000001686 -0.000000855 -0.000002204 2 8 0.000004055 -0.000000667 -0.000000216 3 6 -0.000002375 0.000002264 0.000003381 4 6 0.000010065 -0.000000015 -0.000001463 5 6 -0.000006135 -0.000014210 -0.000001599 6 6 -0.000004228 0.000015168 -0.000009510 7 6 0.000008448 0.000040871 -0.000005414 8 6 -0.000009863 -0.000044933 -0.000017237 9 6 -0.000000247 0.000008072 -0.000011018 10 6 0.000007876 0.000002748 -0.000000275 11 6 -0.000000624 0.000000911 0.000000311 12 6 0.000004154 0.000002577 0.000000835 13 6 -0.000001776 -0.000002387 0.000000989 14 6 -0.000000260 0.000000846 -0.000000707 15 1 -0.000000511 0.000000147 0.000000819 16 1 0.000000119 0.000001344 -0.000000915 17 7 -0.000004726 0.000000559 0.000001939 18 8 0.000001798 0.000000971 -0.000000162 19 8 0.000000440 -0.000000319 0.000001608 20 1 0.000000452 0.000002034 -0.000002468 21 1 -0.000000576 0.000002310 -0.000000890 22 1 -0.000002192 -0.000002014 0.000007699 23 1 -0.000003808 0.000000509 0.000005989 24 6 0.000007000 -0.000024869 0.000004371 25 6 -0.000007884 -0.000002471 0.000002119 26 1 -0.000000857 0.000000128 0.000000398 27 1 0.000002020 0.000001268 0.000001335 28 1 -0.000002068 -0.000000297 -0.000000532 29 1 0.000001889 -0.000001079 0.000001068 30 1 0.000000364 -0.000001060 0.000000125 31 1 0.000000388 -0.000000396 0.000001406 32 1 -0.000001640 -0.000001154 -0.000000700 33 8 0.000001420 -0.000021023 0.000022458 34 1 -0.000000114 0.000004868 -0.000003004 35 1 0.000017415 -0.000011234 -0.000022443 36 8 -0.000019463 0.000026759 0.000058328 37 1 0.000003132 0.000014628 -0.000034424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058328 RMS 0.000011226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132443 RMS 0.000017441 Search for a saddle point. Step number 79 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06047 0.00043 0.00081 0.00278 0.00361 Eigenvalues --- 0.00420 0.00614 0.00707 0.01366 0.01474 Eigenvalues --- 0.01704 0.01706 0.01756 0.01800 0.01836 Eigenvalues --- 0.01995 0.02019 0.02081 0.02152 0.02262 Eigenvalues --- 0.02294 0.02398 0.02422 0.02498 0.02743 Eigenvalues --- 0.02793 0.02811 0.02863 0.03219 0.04042 Eigenvalues --- 0.04312 0.04861 0.05398 0.06293 0.06488 Eigenvalues --- 0.07632 0.07790 0.08309 0.08406 0.09500 Eigenvalues --- 0.10785 0.10797 0.11080 0.11346 0.11396 Eigenvalues --- 0.11735 0.11746 0.12329 0.12451 0.12554 Eigenvalues --- 0.12827 0.15173 0.16075 0.16970 0.17321 Eigenvalues --- 0.17813 0.18081 0.18145 0.18418 0.18848 Eigenvalues --- 0.19428 0.19803 0.21082 0.21794 0.21926 Eigenvalues --- 0.22160 0.24069 0.25581 0.27982 0.29327 Eigenvalues --- 0.32077 0.32676 0.32998 0.33155 0.33923 Eigenvalues --- 0.34078 0.34295 0.34549 0.35488 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36482 0.36516 Eigenvalues --- 0.36714 0.36786 0.37437 0.39414 0.40388 Eigenvalues --- 0.41133 0.41963 0.44203 0.44867 0.45253 Eigenvalues --- 0.45918 0.46423 0.49082 0.49884 0.50405 Eigenvalues --- 0.51795 0.52326 0.52346 0.52581 0.68032 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.82301 -0.52370 0.06318 0.05529 0.05419 D35 D32 D38 D39 D33 1 -0.05359 -0.04979 -0.04952 0.04918 0.04891 RFO step: Lambda0=3.095987980D-10 Lambda=-3.22109404D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01404404 RMS(Int)= 0.00005005 Iteration 2 RMS(Cart)= 0.00008604 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70245 0.00000 0.00000 -0.00001 -0.00001 2.70243 R2 2.06698 -0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07819 -0.00000 0.00000 0.00001 0.00001 2.07819 R4 2.07809 -0.00000 0.00000 0.00000 0.00000 2.07809 R5 2.58768 -0.00000 0.00000 0.00003 0.00003 2.58771 R6 2.65202 0.00000 0.00000 -0.00010 -0.00010 2.65192 R7 2.65227 -0.00000 0.00000 0.00009 0.00009 2.65236 R8 2.64567 -0.00001 0.00000 0.00011 0.00011 2.64578 R9 2.05462 -0.00000 0.00000 0.00000 0.00000 2.05462 R10 2.64708 0.00000 0.00000 -0.00014 -0.00014 2.64694 R11 2.05995 -0.00000 0.00000 -0.00004 -0.00004 2.05990 R12 2.87216 0.00001 0.00000 0.00028 0.00028 2.87244 R13 2.65319 0.00000 0.00000 0.00007 0.00007 2.65325 R14 2.86813 0.00000 0.00000 0.00063 0.00063 2.86876 R15 2.08133 0.00001 0.00000 0.00010 0.00010 2.08143 R16 2.75609 -0.00002 0.00000 -0.00072 -0.00072 2.75537 R17 2.75868 0.00001 0.00000 -0.00021 -0.00021 2.75847 R18 2.07629 -0.00000 0.00000 -0.00003 -0.00003 2.07626 R19 2.45533 -0.00001 0.00000 0.00056 0.00056 2.45589 R20 2.69069 0.00001 0.00000 0.00012 0.00012 2.69080 R21 2.69209 -0.00000 0.00000 -0.00002 -0.00002 2.69207 R22 2.61615 -0.00000 0.00000 -0.00008 -0.00008 2.61607 R23 2.05655 0.00000 0.00000 0.00004 0.00004 2.05659 R24 2.66040 -0.00000 0.00000 0.00009 0.00009 2.66048 R25 2.05433 0.00000 0.00000 0.00000 0.00000 2.05434 R26 2.66214 0.00000 0.00000 0.00001 0.00001 2.66215 R27 2.70338 -0.00000 0.00000 -0.00010 -0.00010 2.70327 R28 2.61351 0.00000 0.00000 0.00001 0.00001 2.61352 R29 2.05442 -0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06089 0.00000 0.00000 -0.00000 -0.00000 2.06089 R31 2.35422 0.00000 0.00000 0.00004 0.00004 2.35426 R32 2.35425 -0.00000 0.00000 0.00005 0.00005 2.35430 R33 3.93214 -0.00001 0.00000 -0.00019 -0.00019 3.93194 R34 2.63549 0.00001 0.00000 -0.00006 -0.00006 2.63543 R35 2.06190 0.00000 0.00000 -0.00001 -0.00001 2.06189 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82779 0.00000 0.00000 0.00001 0.00001 1.82780 R38 2.57113 0.00000 0.00000 -0.00111 -0.00111 2.57002 R39 1.82663 -0.00001 0.00000 -0.00002 -0.00002 1.82661 A1 1.84564 0.00000 0.00000 0.00002 0.00002 1.84566 A2 1.93930 -0.00000 0.00000 -0.00004 -0.00004 1.93925 A3 1.93956 0.00001 0.00000 0.00004 0.00004 1.93960 A4 1.91202 -0.00000 0.00000 0.00002 0.00002 1.91204 A5 1.91197 -0.00000 0.00000 -0.00002 -0.00002 1.91195 A6 1.91412 -0.00000 0.00000 -0.00002 -0.00002 1.91411 A7 2.06140 0.00000 0.00000 -0.00005 -0.00005 2.06135 A8 2.17217 -0.00000 0.00000 0.00004 0.00004 2.17221 A9 2.02525 0.00000 0.00000 -0.00003 -0.00003 2.02522 A10 2.08576 0.00000 0.00000 -0.00001 -0.00002 2.08574 A11 2.08655 0.00000 0.00000 -0.00001 -0.00001 2.08655 A12 2.11518 -0.00000 0.00000 0.00005 0.00005 2.11522 A13 2.08146 -0.00000 0.00000 -0.00004 -0.00004 2.08142 A14 2.12431 0.00000 0.00000 -0.00002 -0.00002 2.12429 A15 2.06985 -0.00000 0.00000 0.00029 0.00029 2.07014 A16 2.08900 0.00000 0.00000 -0.00028 -0.00028 2.08872 A17 2.11876 -0.00001 0.00000 -0.00034 -0.00034 2.11842 A18 2.05590 -0.00000 0.00000 0.00008 0.00008 2.05598 A19 2.10853 0.00001 0.00000 0.00026 0.00026 2.10879 A20 1.96460 -0.00005 0.00000 -0.00148 -0.00148 1.96312 A21 1.87430 0.00002 0.00000 0.00033 0.00033 1.87463 A22 1.92995 0.00002 0.00000 0.00055 0.00055 1.93050 A23 1.91303 -0.00000 0.00000 0.00005 0.00005 1.91309 A24 1.89638 0.00002 0.00000 0.00035 0.00035 1.89673 A25 2.06736 0.00002 0.00000 0.00012 0.00011 2.06748 A26 1.93678 0.00002 0.00000 0.00006 0.00006 1.93684 A27 1.85360 -0.00009 0.00000 -0.00202 -0.00202 1.85157 A28 1.94256 -0.00002 0.00000 0.00077 0.00077 1.94333 A29 1.83894 0.00005 0.00000 -0.00100 -0.00100 1.83794 A30 1.79912 0.00002 0.00000 0.00213 0.00213 1.80125 A31 2.15335 0.00001 0.00000 -0.00038 -0.00038 2.15296 A32 2.09177 -0.00001 0.00000 0.00033 0.00033 2.09209 A33 2.03532 -0.00000 0.00000 0.00001 0.00001 2.03533 A34 2.12735 0.00000 0.00000 0.00001 0.00001 2.12736 A35 2.08986 -0.00000 0.00000 -0.00011 -0.00011 2.08975 A36 2.06597 -0.00000 0.00000 0.00011 0.00011 2.06608 A37 2.08865 -0.00000 0.00000 -0.00002 -0.00002 2.08863 A38 2.10810 0.00000 0.00000 0.00002 0.00002 2.10811 A39 2.08643 -0.00000 0.00000 0.00000 0.00000 2.08643 A40 2.09856 -0.00000 0.00000 -0.00001 -0.00001 2.09855 A41 2.09202 -0.00000 0.00000 0.00005 0.00005 2.09207 A42 2.09259 0.00000 0.00000 -0.00004 -0.00004 2.09256 A43 2.08264 0.00000 0.00000 0.00004 0.00004 2.08267 A44 2.08958 -0.00000 0.00000 -0.00004 -0.00004 2.08954 A45 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A46 2.13386 0.00000 0.00000 -0.00003 -0.00003 2.13382 A47 2.07241 -0.00000 0.00000 0.00001 0.00001 2.07242 A48 2.07692 0.00000 0.00000 0.00003 0.00003 2.07695 A49 2.07786 0.00000 0.00000 -0.00003 -0.00003 2.07783 A50 2.07841 -0.00000 0.00000 0.00006 0.00006 2.07847 A51 2.12692 -0.00000 0.00000 -0.00003 -0.00003 2.12688 A52 2.11955 0.00000 0.00000 -0.00009 -0.00009 2.11946 A53 2.08670 -0.00000 0.00000 0.00009 0.00009 2.08679 A54 2.07694 0.00000 0.00000 0.00000 -0.00000 2.07694 A55 2.09427 -0.00000 0.00000 0.00005 0.00005 2.09432 A56 2.07846 0.00000 0.00000 -0.00004 -0.00004 2.07842 A57 2.11043 0.00000 0.00000 -0.00001 -0.00001 2.11042 A58 1.88329 0.00000 0.00000 0.00003 0.00003 1.88332 A59 1.62435 0.00000 0.00000 -0.00043 -0.00043 1.62392 A60 1.81894 -0.00007 0.00000 -0.00045 -0.00045 1.81849 A61 3.14830 -0.00009 0.00000 -0.00002 -0.00002 3.14829 A62 3.12819 0.00013 0.00000 0.00247 0.00247 3.13067 D1 -3.14031 0.00000 0.00000 0.00004 0.00004 -3.14027 D2 -1.06704 -0.00000 0.00000 0.00005 0.00005 -1.06699 D3 1.06953 -0.00000 0.00000 0.00003 0.00003 1.06956 D4 0.00057 -0.00001 0.00000 -0.00078 -0.00078 -0.00021 D5 3.13645 -0.00001 0.00000 -0.00087 -0.00087 3.13558 D6 3.14123 -0.00000 0.00000 -0.00014 -0.00014 3.14108 D7 -0.00004 -0.00000 0.00000 -0.00006 -0.00006 -0.00010 D8 0.00554 -0.00000 0.00000 -0.00006 -0.00006 0.00548 D9 -3.13573 -0.00000 0.00000 0.00003 0.00003 -3.13570 D10 -3.13781 0.00001 0.00000 0.00033 0.00033 -3.13748 D11 -0.00288 0.00000 0.00000 0.00002 0.00002 -0.00286 D12 -0.00163 0.00000 0.00000 0.00025 0.00025 -0.00138 D13 3.13330 0.00000 0.00000 -0.00005 -0.00005 3.13324 D14 -0.00211 -0.00001 0.00000 -0.00028 -0.00028 -0.00239 D15 -3.13515 0.00000 0.00000 -0.00002 -0.00002 -3.13516 D16 3.13916 -0.00001 0.00000 -0.00036 -0.00036 3.13880 D17 0.00613 0.00000 0.00000 -0.00010 -0.00010 0.00603 D18 3.13779 -0.00000 0.00000 -0.00179 -0.00179 3.13600 D19 -0.00514 0.00001 0.00000 0.00041 0.00041 -0.00473 D20 -0.01245 -0.00001 0.00000 -0.00205 -0.00205 -0.01450 D21 3.12780 0.00000 0.00000 0.00015 0.00015 3.12795 D22 -1.17054 -0.00002 0.00000 -0.01677 -0.01677 -1.18731 D23 3.00556 0.00000 0.00000 -0.01616 -0.01616 2.98940 D24 0.95412 -0.00001 0.00000 -0.01696 -0.01696 0.93716 D25 1.97243 -0.00003 0.00000 -0.01904 -0.01904 1.95339 D26 -0.13465 -0.00001 0.00000 -0.01842 -0.01842 -0.15308 D27 -2.18609 -0.00002 0.00000 -0.01922 -0.01922 -2.20531 D28 0.00916 -0.00001 0.00000 -0.00022 -0.00022 0.00894 D29 -3.13147 -0.00001 0.00000 -0.00007 -0.00007 -3.13154 D30 -3.13377 0.00000 0.00000 0.00197 0.00197 -3.13180 D31 0.00879 0.00000 0.00000 0.00211 0.00211 0.01091 D32 -3.08194 -0.00000 0.00000 -0.00584 -0.00584 -3.08778 D33 0.92270 -0.00001 0.00000 -0.00716 -0.00716 0.91554 D34 -1.02043 0.00000 0.00000 -0.00862 -0.00862 -1.02904 D35 -0.99722 -0.00001 0.00000 -0.00634 -0.00634 -1.00356 D36 3.00741 -0.00002 0.00000 -0.00766 -0.00766 2.99976 D37 1.06429 -0.00001 0.00000 -0.00911 -0.00911 1.05517 D38 1.05764 -0.00001 0.00000 -0.00580 -0.00580 1.05184 D39 -1.22091 -0.00001 0.00000 -0.00712 -0.00712 -1.22803 D40 3.11915 0.00000 0.00000 -0.00857 -0.00857 3.11058 D41 0.93321 0.00002 0.00000 0.00191 0.00191 0.93512 D42 3.09758 -0.00001 0.00000 0.00065 0.00065 3.09824 D43 0.51217 -0.00003 0.00000 0.00533 0.00533 0.51750 D44 -2.71183 -0.00002 0.00000 0.00467 0.00467 -2.70716 D45 2.78810 -0.00000 0.00000 0.00633 0.00633 2.79443 D46 -0.43590 -0.00000 0.00000 0.00567 0.00567 -0.43023 D47 -1.55702 0.00004 0.00000 0.00863 0.00863 -1.54840 D48 1.50216 0.00004 0.00000 0.00797 0.00797 1.51013 D49 0.59044 0.00001 0.00000 0.00588 0.00587 0.59631 D50 2.79989 -0.00001 0.00000 0.00375 0.00375 2.80364 D51 -1.44834 0.00002 0.00000 0.00558 0.00558 -1.44276 D52 3.05703 -0.00000 0.00000 -0.00102 -0.00102 3.05601 D53 -0.08900 0.00000 0.00000 -0.00048 -0.00048 -0.08948 D54 -0.00462 -0.00000 0.00000 -0.00040 -0.00040 -0.00502 D55 3.13253 -0.00000 0.00000 0.00014 0.00014 3.13267 D56 -3.06082 -0.00000 0.00000 0.00103 0.00103 -3.05979 D57 0.08383 0.00000 0.00000 0.00097 0.00097 0.08480 D58 0.00381 0.00000 0.00000 0.00040 0.00040 0.00421 D59 -3.13472 0.00000 0.00000 0.00034 0.00034 -3.13438 D60 0.00253 0.00000 0.00000 0.00009 0.00009 0.00262 D61 3.13831 0.00000 0.00000 0.00046 0.00046 3.13878 D62 -3.13468 0.00000 0.00000 -0.00044 -0.00044 -3.13512 D63 0.00110 -0.00000 0.00000 -0.00007 -0.00007 0.00103 D64 0.00058 0.00000 0.00000 0.00025 0.00025 0.00083 D65 3.13584 0.00000 0.00000 0.00049 0.00049 3.13633 D66 -3.13528 0.00000 0.00000 -0.00012 -0.00012 -3.13539 D67 -0.00001 0.00000 0.00000 0.00012 0.00012 0.00011 D68 -0.00137 -0.00000 0.00000 -0.00025 -0.00025 -0.00162 D69 3.13423 -0.00000 0.00000 -0.00043 -0.00043 3.13380 D70 -3.13663 -0.00000 0.00000 -0.00049 -0.00049 -3.13713 D71 -0.00104 -0.00000 0.00000 -0.00067 -0.00067 -0.00171 D72 -3.13988 0.00000 0.00000 -0.00111 -0.00111 -3.14099 D73 0.00280 0.00000 0.00000 -0.00101 -0.00101 0.00179 D74 -0.00459 0.00000 0.00000 -0.00087 -0.00087 -0.00546 D75 3.13809 0.00000 0.00000 -0.00078 -0.00078 3.13731 D76 -0.00093 0.00000 0.00000 -0.00008 -0.00008 -0.00101 D77 3.13760 0.00000 0.00000 -0.00002 -0.00002 3.13758 D78 -3.13645 0.00000 0.00000 0.00010 0.00010 -3.13635 D79 0.00208 0.00000 0.00000 0.00016 0.00016 0.00224 D80 -2.11696 0.00000 0.00000 -0.00091 -0.00091 -2.11787 D81 -0.00589 -0.00000 0.00000 -0.00011 -0.00011 -0.00600 D82 -3.14069 0.00000 0.00000 0.00020 0.00020 -3.14049 D83 3.13474 -0.00000 0.00000 -0.00025 -0.00025 3.13449 D84 -0.00006 0.00000 0.00000 0.00006 0.00006 -0.00000 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.060805 0.001800 NO RMS Displacement 0.014043 0.001200 NO Predicted change in Energy=-1.610399D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977528 -0.998151 -0.694245 2 8 0 -6.256036 -0.369033 0.368182 3 6 0 -4.926662 -0.102619 0.176006 4 6 0 -4.217636 -0.405214 -0.996627 5 6 0 -2.857160 -0.085944 -1.082763 6 6 0 -2.177993 0.533905 -0.026129 7 6 0 -0.699042 0.870632 -0.125162 8 6 0 0.177594 -0.368394 -0.155179 9 6 0 1.626734 -0.194727 -0.179925 10 6 0 2.292063 0.918048 0.408798 11 6 0 3.672999 1.003581 0.455294 12 6 0 4.454190 -0.030747 -0.094247 13 6 0 3.835311 -1.147418 -0.689741 14 6 0 2.454546 -1.217076 -0.726694 15 1 0 1.981063 -2.082139 -1.192348 16 1 0 4.446649 -1.937833 -1.118009 17 7 0 5.881485 0.056365 -0.054270 18 8 0 6.557937 -0.867238 -0.545638 19 8 0 6.412957 1.052763 0.471895 20 1 0 4.162370 1.862863 0.906906 21 1 0 1.708769 1.732305 0.834421 22 1 0 -0.154889 -1.066543 -0.935694 23 1 0 -0.441397 1.484623 0.752229 24 6 0 -2.908413 0.835634 1.134379 25 6 0 -4.262909 0.521967 1.243402 26 1 0 -4.822038 0.760984 2.147887 27 1 0 -2.410209 1.327108 1.971490 28 1 0 -2.322783 -0.322295 -2.002978 29 1 0 -4.705695 -0.883790 -1.842141 30 1 0 -8.002591 -1.112350 -0.330106 31 1 0 -6.975837 -0.372793 -1.598864 32 1 0 -6.557521 -1.987375 -0.927310 33 8 0 -0.431542 1.660880 -1.320964 34 1 0 -1.023127 2.426023 -1.310268 35 1 0 -0.071952 -1.012848 0.945442 36 8 0 -0.322521 -1.700072 2.091972 37 1 0 -1.260669 -1.541943 2.262830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430066 0.000000 3 C 2.401117 1.369359 0.000000 4 C 2.839016 2.453383 1.403335 0.000000 5 C 4.237983 3.706446 2.422317 1.400089 0.000000 6 C 5.082235 4.195381 2.828640 2.446213 1.400699 7 C 6.575378 5.714923 4.348643 3.842882 2.547452 8 C 7.202982 6.454882 5.121889 4.475202 3.185894 9 C 8.656982 7.903725 6.563701 5.904910 4.575178 10 C 9.529629 8.644549 7.294240 6.789876 5.454104 11 C 10.897803 10.023842 8.675014 8.145852 6.796740 12 C 11.488256 10.725540 9.385019 8.726688 7.378079 13 C 10.813870 10.176462 8.866414 8.092899 6.787515 14 C 9.434670 8.819987 7.519249 6.726812 5.442468 15 H 9.037671 8.556856 7.314886 6.424504 5.234998 16 H 11.470589 10.918671 9.638540 8.799631 7.535009 17 N 12.918040 12.152318 10.811769 10.153489 8.800111 18 O 13.536914 12.856173 11.532625 10.794899 9.462715 19 O 13.596735 12.748947 11.402167 10.830132 9.468299 20 H 11.612339 10.668401 9.327799 8.887751 7.551850 21 H 9.232766 8.250523 6.915881 6.560793 5.275352 22 H 6.827252 6.277787 4.993480 4.116671 2.878449 23 H 7.139850 6.115027 4.792596 4.570554 3.416107 24 C 4.823311 3.639349 2.423247 2.791944 2.401593 25 C 3.665295 2.352116 1.403571 2.424756 2.785091 26 H 3.977236 2.549635 2.155243 3.407827 3.874937 27 H 5.776969 4.498653 3.405939 3.882969 3.394841 28 H 4.882235 4.592937 3.402414 2.147112 1.090054 29 H 2.547934 2.748465 2.175310 1.087258 2.151812 30 H 1.093798 2.022519 3.276743 3.907707 5.300515 31 H 1.099733 2.094611 2.724385 2.823369 4.160786 32 H 1.099677 2.094808 2.725676 2.825438 4.163205 33 O 7.093177 6.395193 5.055389 4.325327 2.998626 34 H 6.896328 6.165458 4.882687 4.280089 3.118560 35 H 7.097589 6.244248 4.998876 4.618176 3.567934 36 O 7.248780 6.320579 5.236496 5.136927 4.371355 37 H 6.459294 5.469836 4.457129 4.545313 3.982676 6 7 8 9 10 6 C 0.000000 7 C 1.520029 0.000000 8 C 2.525784 1.518083 0.000000 9 C 3.876919 2.558753 1.459719 0.000000 10 C 4.507563 3.038761 2.538500 1.423911 0.000000 11 C 5.889522 4.412408 3.804320 2.454923 1.384364 12 C 6.656524 5.231561 4.290337 2.833503 2.414137 13 C 6.279096 4.995161 3.777768 2.458729 2.802597 14 C 5.001713 3.829553 2.496277 1.424580 2.423736 15 H 5.049901 4.128039 2.695393 2.170916 3.414895 16 H 7.154549 5.945701 4.649195 3.445337 3.889657 17 N 8.073661 6.631092 5.720574 4.264005 3.720333 18 O 8.862819 7.474004 6.411715 4.990269 4.721851 19 O 8.621001 7.139340 6.425937 4.988891 4.123579 20 H 6.544989 5.067841 4.688814 3.441559 2.153796 21 H 4.157358 2.731453 2.781500 2.179237 1.088302 22 H 2.735268 2.169265 1.098708 2.122600 3.425468 23 H 2.127315 1.101445 2.154115 2.822462 2.812607 24 C 1.404041 2.543420 3.554726 4.832865 5.251495 25 C 2.441050 3.833495 4.739919 6.101426 6.619750 26 H 3.430581 4.709339 5.619246 6.922337 7.325267 27 H 2.161846 2.744524 3.754221 4.820941 4.971991 28 H 2.159161 2.754233 3.109400 4.351836 5.352748 29 H 3.420093 4.698860 5.192108 6.583117 7.568485 30 H 6.060405 7.570737 8.215808 9.674114 10.518954 31 H 5.129805 6.566282 7.297658 8.720626 9.570315 32 H 5.133152 6.567604 6.969868 8.411552 9.409665 33 O 2.448828 1.458078 2.418274 2.996956 3.310875 34 H 2.561804 1.982108 3.253418 3.894582 4.027364 35 H 2.787796 2.255423 1.299600 2.195747 3.099179 36 O 3.594410 3.415548 2.659544 3.350698 4.064932 37 H 3.223347 3.440705 3.048375 4.014864 4.702222 11 12 13 14 15 11 C 0.000000 12 C 1.407866 0.000000 13 C 2.442181 1.408751 0.000000 14 C 2.795182 2.409553 1.383015 0.000000 15 H 3.885749 3.395643 2.136482 1.090575 0.000000 16 H 3.424286 2.164515 1.087154 2.154320 2.470924 17 N 2.456477 1.430509 2.457589 3.717219 4.591482 18 O 3.581159 2.308512 2.740795 4.122256 4.779330 19 O 2.740449 2.308956 3.582520 4.717818 5.677940 20 H 1.087107 2.161764 3.423163 3.882182 4.972727 21 H 2.129078 3.392360 3.890765 3.419372 4.328038 22 H 4.568697 4.798387 3.998591 2.622116 2.378991 23 H 4.153051 5.194193 5.224668 4.227633 4.729851 24 C 6.618485 7.514522 7.262074 6.036434 6.150937 25 C 7.989474 8.836436 8.491469 7.213164 7.190371 26 H 8.665413 9.576137 9.308267 8.069982 8.094610 27 H 6.277654 7.295958 7.225784 6.117100 6.396570 28 H 6.614412 7.046674 6.350397 5.025176 4.719879 29 H 8.890607 9.364097 8.622431 7.254264 6.824295 30 H 11.891738 12.505874 11.843416 10.465179 10.067637 31 H 10.932140 11.533706 10.876924 9.508186 9.127605 32 H 10.748068 11.215176 10.429426 9.047152 8.543222 33 O 4.520442 5.313831 5.146942 4.118893 4.455041 34 H 5.214802 6.124984 6.062917 5.070201 5.418726 35 H 4.281459 4.746728 4.237763 3.036599 3.150936 36 O 5.094373 5.512093 5.032984 3.986260 4.029793 37 H 5.838490 6.363893 5.902740 4.779709 4.768532 16 17 18 19 20 16 H 0.000000 17 N 2.677147 0.000000 18 O 2.435430 1.245823 0.000000 19 O 3.916353 1.245842 2.177796 0.000000 20 H 4.315830 2.672574 3.911787 2.431181 0.000000 21 H 4.977738 4.583677 5.672443 4.766821 2.458141 22 H 4.686848 6.202873 6.727102 7.043392 5.533112 23 H 6.253319 6.532166 7.497093 6.873665 4.621868 24 C 8.176937 8.904069 9.763914 9.347404 7.148630 25 C 9.353250 10.237649 11.055373 10.716859 8.537948 26 H 10.191087 10.950405 11.807202 11.363063 9.136398 27 H 8.198863 8.629639 9.569678 8.953899 6.679758 28 H 7.015578 8.441022 9.015985 9.183078 7.436366 29 H 9.241255 10.778161 11.338016 11.520826 9.682146 30 H 12.501432 13.935908 14.564186 14.599279 12.584450 31 H 11.539227 12.956877 13.583696 13.622777 11.633430 32 H 11.005934 12.635978 13.168737 13.395280 11.537103 33 O 6.065366 6.635758 7.472973 7.101501 5.109621 34 H 6.999904 7.407191 8.300769 7.768996 5.667662 35 H 5.052839 6.130746 6.797054 6.822392 5.118660 36 O 5.753738 6.795669 7.415613 7.454490 5.849200 37 H 6.645320 7.676842 8.335066 8.296052 6.545272 21 22 23 24 25 21 H 0.000000 22 H 3.800010 0.000000 23 H 2.165945 3.072396 0.000000 24 C 4.712999 3.935145 2.579417 0.000000 25 C 6.106809 4.914026 3.971386 1.394608 0.000000 26 H 6.732021 5.884777 4.654195 2.166734 1.089884 27 H 4.292213 4.389505 2.321126 1.091105 2.147292 28 H 5.340938 2.528391 3.794170 3.395110 3.875029 29 H 7.426526 4.643800 5.524887 3.878958 3.419472 30 H 10.186202 7.871167 8.067675 5.647124 4.374031 31 H 9.261463 6.888135 7.188639 5.047262 4.029771 32 H 9.234244 6.468516 7.230670 5.053309 4.034109 33 O 3.038374 2.768357 2.080695 3.583940 4.748944 34 H 3.541779 3.618309 2.340628 3.472742 4.543440 35 H 3.274012 1.883728 2.532032 3.390884 4.473093 36 O 4.181960 3.097777 3.457069 3.746148 4.602627 37 H 4.645279 3.417501 3.480406 3.105050 3.783173 26 27 28 29 30 26 H 0.000000 27 H 2.483653 0.000000 28 H 4.964822 4.304018 0.000000 29 H 4.317307 4.970021 2.453450 0.000000 30 H 4.445869 6.520970 5.973518 3.634283 0.000000 31 H 4.467935 6.040037 4.670843 2.339625 1.791903 32 H 4.474619 6.048887 4.675742 2.341811 1.791800 33 O 5.667380 3.855746 2.823989 5.001535 8.123632 34 H 5.400270 3.728478 3.118045 4.979865 7.886300 35 H 5.211111 3.463469 3.773100 5.409145 8.033179 36 O 5.128896 3.679236 4.761085 5.946072 8.074364 37 H 4.242645 3.104477 4.562099 5.399274 7.236117 31 32 33 34 35 31 H 0.000000 32 H 1.798012 0.000000 33 O 6.858633 7.140893 0.000000 34 H 6.584179 7.089024 0.967229 0.000000 35 H 7.385580 6.820521 3.523453 4.221232 0.000000 36 O 7.723377 6.933529 4.791244 5.393584 1.359998 37 H 6.995909 6.199359 4.877408 5.344924 1.851622 36 37 36 O 0.000000 37 H 0.966601 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989350 -0.975406 -0.494566 2 8 0 -6.259014 -0.125129 0.393537 3 6 0 -4.923556 0.061711 0.155239 4 6 0 -4.216375 -0.525779 -0.904997 5 6 0 -2.849132 -0.262922 -1.052651 6 6 0 -2.161283 0.577801 -0.168340 7 6 0 -0.675173 0.852216 -0.331624 8 6 0 0.175245 -0.375047 -0.057416 9 6 0 1.627813 -0.240637 -0.109932 10 6 0 2.314101 0.967272 0.202296 11 6 0 3.696337 1.034447 0.239375 12 6 0 4.457733 -0.116196 -0.040601 13 6 0 3.817829 -1.330412 -0.358061 14 6 0 2.436061 -1.379899 -0.389658 15 1 0 1.946306 -2.321679 -0.639745 16 1 0 4.414070 -2.211979 -0.579963 17 7 0 5.886376 -0.049951 -0.009816 18 8 0 6.545160 -1.077161 -0.260645 19 8 0 6.436634 1.032653 0.268225 20 1 0 4.201910 1.966953 0.477347 21 1 0 1.746412 1.870808 0.416193 22 1 0 -0.168759 -1.232666 -0.651817 23 1 0 -0.408154 1.652706 0.376259 24 6 0 -2.889823 1.161974 0.880136 25 6 0 -4.251060 0.909902 1.048733 26 1 0 -4.808646 1.368743 1.865073 27 1 0 -2.384723 1.829201 1.580274 28 1 0 -2.316174 -0.722444 -1.885124 29 1 0 -4.711026 -1.182686 -1.616281 30 1 0 -8.018047 -0.979363 -0.122865 31 1 0 -6.970841 -0.584164 -1.522184 32 1 0 -6.589373 -1.999676 -0.481196 33 8 0 -0.386270 1.328869 -1.678965 34 1 0 -0.961621 2.085859 -1.856361 35 1 0 -0.092251 -0.733214 1.162881 36 8 0 -0.361857 -1.121930 2.437953 37 1 0 -1.297137 -0.909305 2.557780 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0577040 0.0960928 0.0955690 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5019610332 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999975 0.007023 -0.000076 0.000046 Ang= 0.80 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25596723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1303. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1390 945. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1303. Iteration 1 A^-1*A deviation from orthogonality is 2.99D-15 for 1978 1975. Error on total polarization charges = 0.02726 SCF Done: E(RB3LYP) = -1012.24869382 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0062 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 -0.000000147 -0.000002091 0.000001771 2 8 -0.000003898 -0.000002845 0.000000348 3 6 0.000005944 -0.000000486 -0.000003111 4 6 -0.000002405 0.000000550 0.000000809 5 6 0.000006493 -0.000017409 0.000007941 6 6 0.000003965 -0.000009896 0.000015734 7 6 0.000007239 -0.000010600 0.000010677 8 6 -0.000009521 0.000036460 0.000021752 9 6 -0.000001642 -0.000016380 0.000011078 10 6 -0.000001914 0.000010756 -0.000023935 11 6 0.000001136 -0.000000275 -0.000002161 12 6 -0.000002533 -0.000000452 0.000001442 13 6 0.000001233 0.000002402 -0.000001081 14 6 -0.000000148 -0.000005276 0.000017090 15 1 -0.000000266 -0.000001640 0.000003693 16 1 0.000000176 -0.000002133 0.000003999 17 7 0.000004330 0.000002487 -0.000001452 18 8 -0.000000139 0.000004241 0.000000946 19 8 -0.000003662 -0.000003189 -0.000002693 20 1 0.000000661 0.000001196 -0.000003077 21 1 -0.000000054 0.000002237 -0.000003124 22 1 0.000004913 0.000019373 -0.000020703 23 1 0.000015544 -0.000006567 -0.000008865 24 6 0.000000701 0.000019158 -0.000012278 25 6 -0.000002626 0.000000431 -0.000002606 26 1 -0.000000849 0.000003104 -0.000000327 27 1 0.000000906 0.000001600 -0.000001994 28 1 0.000002330 -0.000002657 -0.000003892 29 1 0.000000938 -0.000001872 0.000003240 30 1 -0.000000170 0.000000006 0.000000647 31 1 0.000001213 -0.000001926 -0.000000177 32 1 -0.000002486 -0.000002470 0.000000944 33 8 -0.000015303 -0.000002813 0.000013581 34 1 -0.000000943 0.000001852 -0.000005770 35 1 -0.000015274 -0.000044173 -0.000016434 36 8 0.000006158 0.000018594 0.000004128 37 1 0.000000102 0.000010705 -0.000006140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044173 RMS 0.000009429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051056 RMS 0.000007733 Search for a saddle point. Step number 80 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06043 0.00069 0.00155 0.00301 0.00378 Eigenvalues --- 0.00418 0.00612 0.00636 0.01365 0.01473 Eigenvalues --- 0.01704 0.01708 0.01762 0.01800 0.01835 Eigenvalues --- 0.01995 0.02030 0.02084 0.02152 0.02280 Eigenvalues --- 0.02299 0.02400 0.02471 0.02526 0.02742 Eigenvalues --- 0.02793 0.02812 0.02864 0.03220 0.04249 Eigenvalues --- 0.04537 0.05018 0.05411 0.06403 0.06629 Eigenvalues --- 0.07639 0.07829 0.08309 0.08406 0.09599 Eigenvalues --- 0.10786 0.10797 0.11081 0.11347 0.11402 Eigenvalues --- 0.11736 0.11752 0.12343 0.12453 0.12555 Eigenvalues --- 0.12835 0.15207 0.16093 0.17029 0.17322 Eigenvalues --- 0.17816 0.18082 0.18160 0.18419 0.18849 Eigenvalues --- 0.19429 0.19808 0.21118 0.21802 0.21944 Eigenvalues --- 0.22168 0.24105 0.25584 0.27988 0.29330 Eigenvalues --- 0.32077 0.32677 0.33001 0.33155 0.33924 Eigenvalues --- 0.34085 0.34303 0.34549 0.35489 0.35680 Eigenvalues --- 0.35738 0.35853 0.36105 0.36482 0.36521 Eigenvalues --- 0.36714 0.36786 0.37440 0.39416 0.40388 Eigenvalues --- 0.41143 0.41965 0.44205 0.44867 0.45256 Eigenvalues --- 0.45919 0.46424 0.49083 0.49887 0.50412 Eigenvalues --- 0.51796 0.52326 0.52347 0.52582 0.68034 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.82282 -0.52338 0.06228 0.05637 0.05405 D35 D32 D39 D38 D33 1 -0.05387 -0.05066 0.05063 -0.04983 0.04979 RFO step: Lambda0=3.000115593D-09 Lambda=-1.26474788D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00544480 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00001560 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00000 0.00000 0.00001 0.00001 2.70244 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07819 0.00000 0.00000 -0.00000 -0.00000 2.07819 R4 2.07809 0.00000 0.00000 -0.00000 -0.00000 2.07809 R5 2.58771 0.00001 0.00000 -0.00001 -0.00001 2.58770 R6 2.65192 -0.00001 0.00000 0.00004 0.00004 2.65196 R7 2.65236 0.00000 0.00000 -0.00004 -0.00004 2.65232 R8 2.64578 -0.00000 0.00000 -0.00006 -0.00006 2.64573 R9 2.05462 -0.00000 0.00000 -0.00001 -0.00001 2.05461 R10 2.64694 -0.00000 0.00000 0.00007 0.00007 2.64701 R11 2.05990 0.00000 0.00000 0.00002 0.00002 2.05993 R12 2.87244 -0.00001 0.00000 -0.00011 -0.00011 2.87232 R13 2.65325 -0.00001 0.00000 -0.00004 -0.00004 2.65321 R14 2.86876 -0.00003 0.00000 -0.00030 -0.00030 2.86846 R15 2.08143 0.00000 0.00000 -0.00003 -0.00003 2.08140 R16 2.75537 -0.00001 0.00000 0.00018 0.00018 2.75555 R17 2.75847 -0.00000 0.00000 0.00009 0.00009 2.75856 R18 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 R19 2.45589 -0.00001 0.00000 -0.00049 -0.00049 2.45540 R20 2.69080 -0.00000 0.00000 -0.00006 -0.00006 2.69074 R21 2.69207 -0.00000 0.00000 0.00003 0.00003 2.69209 R22 2.61607 -0.00000 0.00000 0.00006 0.00006 2.61612 R23 2.05659 0.00000 0.00000 -0.00003 -0.00003 2.05656 R24 2.66048 -0.00000 0.00000 -0.00006 -0.00006 2.66042 R25 2.05434 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66215 -0.00000 0.00000 0.00001 0.00001 2.66217 R27 2.70327 0.00000 0.00000 0.00004 0.00004 2.70331 R28 2.61352 0.00000 0.00000 -0.00003 -0.00003 2.61350 R29 2.05442 0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R31 2.35426 -0.00000 0.00000 -0.00002 -0.00002 2.35424 R32 2.35430 -0.00001 0.00000 -0.00003 -0.00003 2.35427 R33 3.93194 -0.00001 0.00000 0.00012 0.00012 3.93206 R34 2.63543 0.00001 0.00000 0.00004 0.00004 2.63547 R35 2.06189 -0.00000 0.00000 0.00000 0.00000 2.06189 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82780 0.00000 0.00000 -0.00001 -0.00001 1.82779 R38 2.57002 -0.00002 0.00000 0.00085 0.00085 2.57087 R39 1.82661 -0.00000 0.00000 0.00000 0.00000 1.82661 A1 1.84566 -0.00000 0.00000 -0.00001 -0.00001 1.84565 A2 1.93925 -0.00000 0.00000 -0.00002 -0.00002 1.93924 A3 1.93960 0.00001 0.00000 0.00003 0.00003 1.93962 A4 1.91204 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A5 1.91195 -0.00000 0.00000 -0.00001 -0.00001 1.91194 A6 1.91411 -0.00000 0.00000 0.00000 0.00000 1.91411 A7 2.06135 0.00000 0.00000 0.00003 0.00003 2.06138 A8 2.17221 -0.00000 0.00000 -0.00003 -0.00003 2.17218 A9 2.02522 0.00000 0.00000 0.00002 0.00002 2.02524 A10 2.08574 -0.00000 0.00000 0.00000 0.00000 2.08574 A11 2.08655 -0.00000 0.00000 0.00001 0.00001 2.08655 A12 2.11522 -0.00000 0.00000 -0.00002 -0.00002 2.11520 A13 2.08142 0.00000 0.00000 0.00001 0.00001 2.08143 A14 2.12429 0.00000 0.00000 0.00001 0.00001 2.12430 A15 2.07014 -0.00000 0.00000 -0.00014 -0.00014 2.07001 A16 2.08872 -0.00000 0.00000 0.00012 0.00012 2.08884 A17 2.11842 -0.00002 0.00000 0.00009 0.00009 2.11851 A18 2.05598 0.00000 0.00000 -0.00004 -0.00004 2.05594 A19 2.10879 0.00002 0.00000 -0.00005 -0.00005 2.10874 A20 1.96312 -0.00002 0.00000 0.00043 0.00043 1.96356 A21 1.87463 0.00001 0.00000 -0.00007 -0.00007 1.87456 A22 1.93050 -0.00001 0.00000 -0.00020 -0.00020 1.93030 A23 1.91309 -0.00000 0.00000 -0.00015 -0.00015 1.91293 A24 1.89673 0.00001 0.00000 -0.00001 -0.00001 1.89672 A25 2.06748 0.00002 0.00000 0.00007 0.00007 2.06755 A26 1.93684 -0.00000 0.00000 0.00006 0.00006 1.93690 A27 1.85157 -0.00002 0.00000 0.00021 0.00021 1.85179 A28 1.94333 -0.00001 0.00000 -0.00031 -0.00031 1.94302 A29 1.83794 0.00001 0.00000 0.00068 0.00068 1.83862 A30 1.80125 0.00001 0.00000 -0.00076 -0.00076 1.80049 A31 2.15296 0.00000 0.00000 0.00028 0.00028 2.15325 A32 2.09209 -0.00000 0.00000 -0.00025 -0.00025 2.09185 A33 2.03533 -0.00000 0.00000 -0.00001 -0.00001 2.03532 A34 2.12736 0.00000 0.00000 -0.00001 -0.00001 2.12734 A35 2.08975 0.00000 0.00000 0.00006 0.00006 2.08980 A36 2.06608 -0.00000 0.00000 -0.00004 -0.00004 2.06603 A37 2.08863 0.00000 0.00000 0.00002 0.00002 2.08865 A38 2.10811 0.00000 0.00000 -0.00001 -0.00001 2.10810 A39 2.08643 -0.00000 0.00000 -0.00001 -0.00001 2.08642 A40 2.09855 -0.00000 0.00000 0.00000 0.00000 2.09855 A41 2.09207 -0.00000 0.00000 -0.00002 -0.00002 2.09204 A42 2.09256 0.00000 0.00000 0.00002 0.00002 2.09258 A43 2.08267 -0.00000 0.00000 -0.00002 -0.00002 2.08265 A44 2.08954 0.00000 0.00000 0.00002 0.00002 2.08956 A45 2.11095 0.00000 0.00000 -0.00000 -0.00000 2.11095 A46 2.13382 0.00000 0.00000 0.00002 0.00002 2.13384 A47 2.07242 -0.00000 0.00000 -0.00001 -0.00001 2.07240 A48 2.07695 -0.00000 0.00000 -0.00001 -0.00001 2.07693 A49 2.07783 0.00000 0.00000 0.00001 0.00001 2.07784 A50 2.07847 -0.00000 0.00000 -0.00002 -0.00002 2.07845 A51 2.12688 -0.00000 0.00000 0.00001 0.00001 2.12689 A52 2.11946 -0.00000 0.00000 0.00004 0.00004 2.11950 A53 2.08679 0.00000 0.00000 -0.00005 -0.00005 2.08674 A54 2.07694 0.00000 0.00000 0.00001 0.00001 2.07694 A55 2.09432 0.00000 0.00000 -0.00002 -0.00002 2.09430 A56 2.07842 -0.00000 0.00000 0.00002 0.00002 2.07844 A57 2.11042 -0.00000 0.00000 0.00000 0.00000 2.11042 A58 1.88332 0.00000 0.00000 0.00008 0.00008 1.88340 A59 1.62392 0.00000 0.00000 0.00051 0.00051 1.62443 A60 1.81849 -0.00002 0.00000 -0.00114 -0.00114 1.81735 A61 3.14829 -0.00001 0.00000 -0.00102 -0.00102 3.14727 A62 3.13067 0.00005 0.00000 0.00093 0.00093 3.13160 D1 -3.14027 0.00000 0.00000 0.00054 0.00054 -3.13974 D2 -1.06699 0.00000 0.00000 0.00052 0.00052 -1.06647 D3 1.06956 0.00000 0.00000 0.00054 0.00054 1.07009 D4 -0.00021 -0.00000 0.00000 -0.00050 -0.00050 -0.00072 D5 3.13558 -0.00000 0.00000 -0.00045 -0.00045 3.13514 D6 3.14108 -0.00000 0.00000 0.00004 0.00004 3.14112 D7 -0.00010 -0.00000 0.00000 -0.00003 -0.00003 -0.00013 D8 0.00548 -0.00000 0.00000 -0.00002 -0.00002 0.00546 D9 -3.13570 0.00000 0.00000 -0.00009 -0.00009 -3.13579 D10 -3.13748 0.00000 0.00000 -0.00007 -0.00007 -3.13755 D11 -0.00286 0.00000 0.00000 0.00002 0.00002 -0.00284 D12 -0.00138 0.00000 0.00000 -0.00001 -0.00001 -0.00139 D13 3.13324 -0.00000 0.00000 0.00007 0.00007 3.13332 D14 -0.00239 -0.00000 0.00000 0.00003 0.00003 -0.00236 D15 -3.13516 0.00000 0.00000 0.00002 0.00002 -3.13514 D16 3.13880 -0.00000 0.00000 0.00010 0.00010 3.13890 D17 0.00603 0.00000 0.00000 0.00009 0.00009 0.00612 D18 3.13600 0.00000 0.00000 0.00077 0.00077 3.13678 D19 -0.00473 0.00000 0.00000 -0.00000 -0.00000 -0.00473 D20 -0.01450 0.00000 0.00000 0.00078 0.00078 -0.01372 D21 3.12795 -0.00000 0.00000 0.00000 0.00000 3.12796 D22 -1.18731 0.00001 0.00000 0.00738 0.00738 -1.17994 D23 2.98940 0.00001 0.00000 0.00735 0.00735 2.99676 D24 0.93716 0.00001 0.00000 0.00752 0.00752 0.94469 D25 1.95339 0.00001 0.00000 0.00818 0.00818 1.96157 D26 -0.15308 0.00002 0.00000 0.00815 0.00815 -0.14492 D27 -2.20531 0.00001 0.00000 0.00832 0.00832 -2.19699 D28 0.00894 -0.00000 0.00000 -0.00003 -0.00003 0.00891 D29 -3.13154 0.00000 0.00000 -0.00009 -0.00009 -3.13163 D30 -3.13180 -0.00000 0.00000 -0.00080 -0.00080 -3.13260 D31 0.01091 -0.00000 0.00000 -0.00086 -0.00086 0.01004 D32 -3.08778 -0.00001 0.00000 0.00231 0.00231 -3.08547 D33 0.91554 -0.00000 0.00000 0.00264 0.00264 0.91818 D34 -1.02904 0.00000 0.00000 0.00339 0.00339 -1.02565 D35 -1.00356 -0.00000 0.00000 0.00239 0.00239 -1.00117 D36 2.99976 0.00001 0.00000 0.00273 0.00273 3.00248 D37 1.05517 0.00001 0.00000 0.00348 0.00348 1.05865 D38 1.05184 0.00000 0.00000 0.00229 0.00229 1.05413 D39 -1.22803 0.00001 0.00000 0.00262 0.00262 -1.22541 D40 3.11058 0.00001 0.00000 0.00337 0.00337 3.11395 D41 0.93512 0.00001 0.00000 -0.00121 -0.00121 0.93392 D42 3.09824 -0.00001 0.00000 -0.00080 -0.00080 3.09744 D43 0.51750 -0.00002 0.00000 -0.00484 -0.00484 0.51266 D44 -2.70716 -0.00001 0.00000 -0.00441 -0.00441 -2.71157 D45 2.79443 -0.00002 0.00000 -0.00501 -0.00501 2.78942 D46 -0.43023 -0.00002 0.00000 -0.00458 -0.00458 -0.43481 D47 -1.54840 -0.00001 0.00000 -0.00568 -0.00568 -1.55407 D48 1.51013 -0.00001 0.00000 -0.00525 -0.00525 1.50488 D49 0.59631 -0.00001 0.00000 -0.00076 -0.00076 0.59555 D50 2.80364 -0.00000 0.00000 -0.00026 -0.00026 2.80338 D51 -1.44276 0.00000 0.00000 -0.00037 -0.00037 -1.44313 D52 3.05601 0.00000 0.00000 0.00051 0.00051 3.05652 D53 -0.08948 0.00000 0.00000 0.00017 0.00017 -0.08931 D54 -0.00502 -0.00000 0.00000 0.00011 0.00011 -0.00491 D55 3.13267 -0.00000 0.00000 -0.00023 -0.00023 3.13244 D56 -3.05979 -0.00001 0.00000 -0.00057 -0.00057 -3.06036 D57 0.08480 -0.00000 0.00000 -0.00054 -0.00054 0.08427 D58 0.00421 -0.00000 0.00000 -0.00016 -0.00016 0.00405 D59 -3.13438 0.00000 0.00000 -0.00012 -0.00012 -3.13451 D60 0.00262 0.00000 0.00000 0.00002 0.00002 0.00265 D61 3.13878 -0.00000 0.00000 -0.00028 -0.00028 3.13849 D62 -3.13512 0.00000 0.00000 0.00035 0.00035 -3.13477 D63 0.00103 0.00000 0.00000 0.00005 0.00005 0.00108 D64 0.00083 -0.00000 0.00000 -0.00011 -0.00011 0.00072 D65 3.13633 -0.00000 0.00000 -0.00023 -0.00023 3.13611 D66 -3.13539 0.00000 0.00000 0.00020 0.00020 -3.13520 D67 0.00011 -0.00000 0.00000 0.00008 0.00008 0.00019 D68 -0.00162 0.00000 0.00000 0.00006 0.00006 -0.00157 D69 3.13380 0.00000 0.00000 0.00020 0.00020 3.13399 D70 -3.13713 0.00000 0.00000 0.00018 0.00018 -3.13695 D71 -0.00171 0.00000 0.00000 0.00032 0.00032 -0.00139 D72 -3.14099 0.00000 0.00000 0.00047 0.00047 -3.14052 D73 0.00179 0.00000 0.00000 0.00044 0.00044 0.00222 D74 -0.00546 0.00000 0.00000 0.00035 0.00035 -0.00511 D75 3.13731 0.00000 0.00000 0.00032 0.00032 3.13763 D76 -0.00101 0.00000 0.00000 0.00008 0.00008 -0.00092 D77 3.13758 -0.00000 0.00000 0.00004 0.00004 3.13763 D78 -3.13635 -0.00000 0.00000 -0.00006 -0.00006 -3.13641 D79 0.00224 -0.00000 0.00000 -0.00010 -0.00010 0.00214 D80 -2.11787 0.00000 0.00000 0.00081 0.00081 -2.11706 D81 -0.00600 -0.00000 0.00000 0.00004 0.00004 -0.00596 D82 -3.14049 0.00000 0.00000 -0.00005 -0.00005 -3.14054 D83 3.13449 -0.00000 0.00000 0.00010 0.00010 3.13459 D84 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.025653 0.001800 NO RMS Displacement 0.005443 0.001200 NO Predicted change in Energy=-6.308731D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977189 -0.998491 -0.691485 2 8 0 -6.256386 -0.365418 0.369064 3 6 0 -4.926710 -0.100395 0.177095 4 6 0 -4.216579 -0.408592 -0.993436 5 6 0 -2.855904 -0.090311 -1.079593 6 6 0 -2.177525 0.533996 -0.025031 7 6 0 -0.698616 0.870559 -0.124315 8 6 0 0.178055 -0.368129 -0.158953 9 6 0 1.627266 -0.194347 -0.181474 10 6 0 2.291913 0.918522 0.407763 11 6 0 3.672827 1.004116 0.455673 12 6 0 4.454625 -0.030216 -0.092915 13 6 0 3.836424 -1.147062 -0.688802 14 6 0 2.455713 -1.216804 -0.727116 15 1 0 1.982753 -2.082017 -1.193028 16 1 0 4.448231 -1.937596 -1.116177 17 7 0 5.881892 0.057139 -0.051698 18 8 0 6.558932 -0.866223 -0.542685 19 8 0 6.412712 1.053529 0.475107 20 1 0 4.161689 1.863611 0.907430 21 1 0 1.708201 1.732978 0.832388 22 1 0 -0.153335 -1.062718 -0.943103 23 1 0 -0.440102 1.481772 0.754737 24 6 0 -2.909031 0.841232 1.133319 25 6 0 -4.263808 0.528685 1.242351 26 1 0 -4.823745 0.771969 2.145198 27 1 0 -2.411436 1.336166 1.968754 28 1 0 -2.320796 -0.331090 -1.998250 29 1 0 -4.703963 -0.890827 -1.837255 30 1 0 -8.002774 -1.110219 -0.328049 31 1 0 -6.973897 -0.377029 -1.598779 32 1 0 -6.557797 -1.989082 -0.919808 33 8 0 -0.432219 1.664613 -1.317957 34 1 0 -1.024360 2.429283 -1.304807 35 1 0 -0.073300 -1.018230 0.937622 36 8 0 -0.327404 -1.710624 2.080789 37 1 0 -1.265835 -1.551609 2.249255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430071 0.000000 3 C 2.401140 1.369353 0.000000 4 C 2.839036 2.453382 1.403358 0.000000 5 C 4.237972 3.706423 2.422314 1.400058 0.000000 6 C 5.082269 4.195399 2.828662 2.446226 1.400736 7 C 6.575372 5.714882 4.348607 3.842872 2.547493 8 C 7.202671 6.456070 5.122815 4.473344 3.182714 9 C 8.656986 7.904703 6.564449 5.903872 4.573429 10 C 9.528880 8.644271 7.293827 6.788598 5.452522 11 C 10.897213 10.023592 8.674652 8.144838 6.795524 12 C 11.488351 10.726209 9.385482 8.726046 7.377058 13 C 10.814634 10.178156 8.867796 8.092527 6.786508 14 C 9.435495 8.821969 7.520913 6.726337 5.441186 15 H 9.039144 8.559805 7.317427 6.424321 5.233771 16 H 11.471814 10.920921 9.640403 8.799537 7.534201 17 N 12.918191 12.152917 10.812171 10.152974 8.799283 18 O 13.537585 12.857468 11.533627 10.794640 9.462001 19 O 13.596366 12.748753 11.401878 10.829415 9.467455 20 H 11.611321 10.667460 9.326827 8.886595 7.550675 21 H 9.231420 8.249399 6.914673 6.559190 5.273624 22 H 6.828794 6.281341 4.996600 4.115868 2.875428 23 H 7.139802 6.114738 4.792346 4.570707 3.416477 24 C 4.823319 3.639351 2.423232 2.791922 2.401578 25 C 3.665301 2.352110 1.403550 2.424761 2.785099 26 H 3.977263 2.549659 2.155238 3.407844 3.874946 27 H 5.776989 4.498671 3.405929 3.882949 3.394821 28 H 4.882115 4.592844 3.402371 2.147009 1.090066 29 H 2.547928 2.748439 2.175317 1.087255 2.151790 30 H 1.093797 2.022514 3.276749 3.907722 5.300500 31 H 1.099731 2.094603 2.724193 2.823161 4.160484 32 H 1.099677 2.094832 2.725945 2.825716 4.163517 33 O 7.093746 6.394372 5.054789 4.327225 3.001804 34 H 6.896519 6.163303 4.880947 4.282610 3.123080 35 H 7.093523 6.243395 4.997640 4.611660 3.559926 36 O 7.239633 6.316045 5.231683 5.125606 4.359673 37 H 6.447749 5.463311 4.449930 4.530831 3.967990 6 7 8 9 10 6 C 0.000000 7 C 1.519968 0.000000 8 C 2.525969 1.517926 0.000000 9 C 3.877033 2.558714 1.459767 0.000000 10 C 4.506777 3.037873 2.538707 1.423880 0.000000 11 C 5.888863 4.411772 3.804504 2.454912 1.384393 12 C 6.656452 5.231469 4.290408 2.833504 2.414147 13 C 6.279659 4.995600 3.777716 2.458745 2.802607 14 C 5.002510 3.830175 2.496154 1.424594 2.423716 15 H 5.051301 4.129114 2.695117 2.170923 3.414871 16 H 7.155418 5.946390 4.649076 3.445349 3.889667 17 N 8.073555 6.630988 5.720674 4.264027 3.720354 18 O 8.863084 7.474185 6.411782 4.990313 4.721877 19 O 8.620453 7.138891 6.426048 4.988866 4.123559 20 H 6.543928 5.066874 4.689049 3.441541 2.153816 21 H 4.155910 2.729801 2.781862 2.179231 1.088285 22 H 2.736730 2.169171 1.098710 2.122424 3.424819 23 H 2.127194 1.101428 2.153853 2.821325 2.810969 24 C 1.404019 2.543313 3.558458 4.835193 5.251878 25 C 2.441079 3.833439 4.743214 6.103672 6.620120 26 H 3.430599 4.709258 5.623784 6.925512 7.326169 27 H 2.161798 2.744355 3.759950 4.824631 4.973189 28 H 2.159281 2.754462 3.103005 4.348168 5.350469 29 H 3.420113 4.698878 5.188835 6.581121 7.566779 30 H 6.060428 7.570714 8.216158 9.674604 10.518450 31 H 5.129506 6.565796 7.295450 8.719067 9.568694 32 H 5.133550 6.568132 6.969799 8.411983 9.409250 33 O 2.448683 1.458174 2.418215 2.998133 3.309933 34 H 2.561197 1.982244 3.253352 3.895694 4.026532 35 H 2.786371 2.255272 1.299341 2.196152 3.102578 36 O 3.591065 3.415083 2.659742 3.352262 4.070903 37 H 3.217654 3.438382 3.047115 4.015051 4.706401 11 12 13 14 15 11 C 0.000000 12 C 1.407835 0.000000 13 C 2.442162 1.408758 0.000000 14 C 2.795146 2.409534 1.383002 0.000000 15 H 3.885715 3.395627 2.136464 1.090577 0.000000 16 H 3.424271 2.164533 1.087153 2.154307 2.470900 17 N 2.456452 1.430531 2.457629 3.717233 4.591503 18 O 3.581130 2.308530 2.740853 4.122297 4.779385 19 O 2.740399 2.308951 3.582534 4.717795 5.677927 20 H 1.087107 2.161731 3.423143 3.882145 4.972692 21 H 2.129063 3.392327 3.890756 3.419363 4.328033 22 H 4.568139 4.798143 3.998744 2.622503 2.379980 23 H 4.151358 5.192588 5.223336 4.226575 4.729122 24 C 6.618655 7.515750 7.264613 6.039636 6.155227 25 C 7.989686 8.837782 8.494189 7.216474 7.194884 26 H 8.666033 9.578142 9.311969 8.074399 8.100457 27 H 6.278370 7.297964 7.229438 6.121643 6.402322 28 H 6.612717 7.044655 6.347584 5.021485 4.715365 29 H 8.889260 9.362858 8.621068 7.252560 6.822473 30 H 11.891353 12.506337 11.844750 10.466640 10.069922 31 H 10.930739 11.532520 10.875847 9.506974 9.126510 32 H 10.747877 11.215808 10.430829 9.048586 8.545425 33 O 4.520334 5.315488 5.150016 4.122112 4.459252 34 H 5.214783 6.126752 6.066047 5.073321 5.422827 35 H 4.284347 4.747661 4.236483 3.034252 3.146214 36 O 5.100261 5.515121 5.032464 3.984209 4.024007 37 H 5.842863 6.365851 5.901600 4.777111 4.762769 16 17 18 19 20 16 H 0.000000 17 N 2.677212 0.000000 18 O 2.435527 1.245812 0.000000 19 O 3.916401 1.245828 2.177781 0.000000 20 H 4.315816 2.672520 3.911726 2.431098 0.000000 21 H 4.977729 4.583639 5.672413 4.766731 2.458109 22 H 4.687193 6.202632 6.727070 7.042925 5.532387 23 H 6.252055 6.530507 7.495523 6.871873 4.620129 24 C 8.179940 8.905021 9.765589 9.347363 7.147823 25 C 9.356539 10.238757 11.057298 10.716912 8.537166 26 H 10.195482 10.952078 11.809900 11.363382 9.135742 27 H 8.203009 8.631189 9.572113 8.954130 6.679115 28 H 7.012749 8.439424 9.014134 9.181984 7.435207 29 H 9.240040 10.777160 11.337078 11.519896 9.680910 30 H 12.503328 13.936392 14.565332 14.599078 12.583490 31 H 11.538339 12.955820 13.582787 13.621629 11.631974 32 H 11.007900 12.636712 13.170104 13.395423 11.536439 33 O 6.069219 6.637422 7.475451 7.102223 5.108418 34 H 7.003890 7.409026 8.303464 7.769867 5.666488 35 H 5.050502 6.131842 6.797126 6.824548 5.122602 36 O 5.751417 6.799106 7.417361 7.459753 5.856952 37 H 6.642715 7.679352 8.336166 8.300266 6.551506 21 22 23 24 25 21 H 0.000000 22 H 3.799157 0.000000 23 H 2.164333 3.072348 0.000000 24 C 4.712176 3.940865 2.578610 0.000000 25 C 6.106004 4.919834 3.970753 1.394631 0.000000 26 H 6.731518 5.892064 4.653336 2.166755 1.089885 27 H 4.291876 4.396882 2.319741 1.091106 2.147317 28 H 5.339073 2.519227 3.795052 3.395156 3.875049 29 H 7.424769 4.640827 5.525230 3.878933 3.419463 30 H 10.184960 7.873642 8.067518 5.647120 4.374017 31 H 9.259672 6.886229 7.189204 5.046945 4.029506 32 H 9.233127 6.471154 7.230292 5.053662 4.034410 33 O 3.034807 2.767060 2.080758 3.580686 4.746219 34 H 3.538267 3.617124 2.341123 3.466749 4.538096 35 H 3.279324 1.882953 2.533377 3.396655 4.477295 36 O 4.190536 3.097420 3.458686 3.751596 4.605732 37 H 4.651979 3.415819 3.480922 3.109838 3.785409 26 27 28 29 30 26 H 0.000000 27 H 2.483684 0.000000 28 H 4.964842 4.304077 0.000000 29 H 4.317311 4.969998 2.453306 0.000000 30 H 4.445875 6.520978 5.973398 3.634279 0.000000 31 H 4.467741 6.039733 4.670442 2.339542 1.791901 32 H 4.474885 6.049246 4.675912 2.341917 1.791797 33 O 5.663547 3.850669 2.830610 5.004772 8.123602 34 H 5.393010 3.719555 3.127502 4.984587 7.885454 35 H 5.218217 3.474664 3.760684 5.399927 8.030376 36 O 5.136586 3.693058 4.745028 5.931055 8.066864 37 H 4.250714 3.119347 4.543557 5.381164 7.226595 31 32 33 34 35 31 H 0.000000 32 H 1.798014 0.000000 33 O 6.858624 7.143579 0.000000 34 H 6.584740 7.091481 0.967225 0.000000 35 H 7.379885 6.814786 3.523366 4.221179 0.000000 36 O 7.713208 6.920905 4.791105 5.393222 1.360445 37 H 6.983479 6.183786 4.874834 5.342019 1.851220 36 37 36 O 0.000000 37 H 0.966602 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988942 -0.971576 -0.500169 2 8 0 -6.259247 -0.125318 0.392297 3 6 0 -4.923525 0.062268 0.156105 4 6 0 -4.215334 -0.521257 -0.905676 5 6 0 -2.847925 -0.258075 -1.050903 6 6 0 -2.160804 0.579104 -0.162615 7 6 0 -0.674751 0.854734 -0.323791 8 6 0 0.175784 -0.375484 -0.064463 9 6 0 1.628411 -0.239945 -0.113705 10 6 0 2.313959 0.965559 0.209124 11 6 0 3.696164 1.032871 0.248132 12 6 0 4.458219 -0.115141 -0.040554 13 6 0 3.819050 -1.326955 -0.368531 14 6 0 2.437342 -1.376637 -0.401851 15 1 0 1.948154 -2.316524 -0.660048 16 1 0 4.415797 -2.206519 -0.596921 17 7 0 5.886831 -0.048565 -0.008058 18 8 0 6.546257 -1.073292 -0.267176 19 8 0 6.436382 1.031846 0.279681 20 1 0 4.201188 1.963622 0.494012 21 1 0 1.745815 1.867213 0.429574 22 1 0 -0.166994 -1.225495 -0.670390 23 1 0 -0.406969 1.646931 0.393050 24 6 0 -2.890338 1.159305 0.887346 25 6 0 -4.251821 0.906859 1.053564 26 1 0 -4.810143 1.362595 1.871140 27 1 0 -2.385802 1.823647 1.590627 28 1 0 -2.314311 -0.714532 -1.884658 29 1 0 -4.709360 -1.175377 -1.619951 30 1 0 -8.018105 -0.976448 -0.129775 31 1 0 -6.968918 -0.576160 -1.526158 32 1 0 -6.589578 -1.996126 -0.490470 33 8 0 -0.386898 1.346915 -1.665868 34 1 0 -0.962861 2.105455 -1.834415 35 1 0 -0.093610 -0.750282 1.150131 36 8 0 -0.366829 -1.155435 2.419782 37 1 0 -1.302376 -0.943550 2.538852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0581177 0.0961068 0.0955431 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5022187406 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999989 -0.004587 0.000055 -0.000009 Ang= -0.53 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25474188. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 666 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2748. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2379 1633. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869211 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0062 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 0.000000255 -0.000001776 0.000000679 2 8 0.000000175 0.000000327 -0.000000110 3 6 0.000000265 0.000000236 0.000001831 4 6 0.000001553 -0.000001412 -0.000000983 5 6 -0.000000846 -0.000002054 -0.000000410 6 6 -0.000001110 -0.000010215 0.000002209 7 6 -0.000003873 -0.000003583 0.000006093 8 6 0.000008422 -0.000006790 -0.000001163 9 6 -0.000002317 -0.000000584 -0.000001650 10 6 -0.000000551 -0.000000425 0.000002093 11 6 -0.000000410 0.000002240 -0.000003377 12 6 -0.000000179 0.000000190 0.000000573 13 6 0.000000416 -0.000001223 0.000002382 14 6 -0.000000319 0.000001964 -0.000003653 15 1 -0.000000034 -0.000001397 0.000002974 16 1 0.000000063 -0.000000761 0.000002586 17 7 0.000000856 0.000001044 -0.000000542 18 8 0.000001487 0.000001606 -0.000001472 19 8 -0.000002331 -0.000000243 0.000000640 20 1 0.000000080 0.000000766 -0.000001370 21 1 -0.000001158 0.000001389 -0.000002234 22 1 0.000001803 -0.000002461 0.000000632 23 1 0.000002407 0.000005298 -0.000005544 24 6 0.000001449 0.000002474 -0.000002110 25 6 -0.000001052 0.000001210 -0.000000677 26 1 -0.000000351 0.000001966 -0.000000974 27 1 -0.000000250 0.000002341 -0.000001168 28 1 0.000000778 -0.000001605 -0.000001555 29 1 -0.000000105 -0.000001662 0.000001599 30 1 0.000000127 -0.000000957 0.000000937 31 1 0.000000042 -0.000002026 -0.000000580 32 1 0.000000032 -0.000001358 0.000001577 33 8 0.000001074 -0.000003622 -0.000009528 34 1 0.000001147 0.000001596 0.000003184 35 1 -0.000001175 -0.000001051 0.000002617 36 8 -0.000004088 0.000014792 0.000009103 37 1 -0.000002283 0.000005764 -0.000002606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014792 RMS 0.000003040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038143 RMS 0.000005418 Search for a saddle point. Step number 81 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.06038 0.00071 0.00190 0.00330 0.00365 Eigenvalues --- 0.00420 0.00572 0.00603 0.01364 0.01466 Eigenvalues --- 0.01704 0.01707 0.01760 0.01800 0.01835 Eigenvalues --- 0.01995 0.02030 0.02082 0.02152 0.02267 Eigenvalues --- 0.02297 0.02400 0.02460 0.02500 0.02741 Eigenvalues --- 0.02794 0.02812 0.02863 0.03219 0.04174 Eigenvalues --- 0.04406 0.04903 0.05417 0.06450 0.06600 Eigenvalues --- 0.07637 0.07853 0.08309 0.08406 0.09638 Eigenvalues --- 0.10785 0.10797 0.11081 0.11347 0.11406 Eigenvalues --- 0.11735 0.11757 0.12358 0.12454 0.12555 Eigenvalues --- 0.12852 0.15218 0.16099 0.17077 0.17322 Eigenvalues --- 0.17815 0.18083 0.18172 0.18419 0.18849 Eigenvalues --- 0.19430 0.19814 0.21157 0.21801 0.21942 Eigenvalues --- 0.22175 0.24134 0.25586 0.27991 0.29331 Eigenvalues --- 0.32076 0.32677 0.33003 0.33155 0.33928 Eigenvalues --- 0.34086 0.34302 0.34549 0.35489 0.35680 Eigenvalues --- 0.35738 0.35853 0.36105 0.36482 0.36524 Eigenvalues --- 0.36714 0.36786 0.37440 0.39416 0.40387 Eigenvalues --- 0.41151 0.41965 0.44204 0.44868 0.45253 Eigenvalues --- 0.45920 0.46425 0.49085 0.49887 0.50436 Eigenvalues --- 0.51797 0.52326 0.52347 0.52583 0.68035 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 0.82227 -0.52314 0.06533 0.05687 0.05632 D35 D39 D33 D32 D38 1 -0.05279 0.05167 0.05076 -0.05016 -0.04926 RFO step: Lambda0=1.083377485D-10 Lambda=-1.65099132D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166399 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00000 0.00000 0.00000 0.00000 2.70244 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07819 0.00000 0.00000 0.00000 0.00000 2.07819 R4 2.07809 -0.00000 0.00000 -0.00000 -0.00000 2.07809 R5 2.58770 -0.00000 0.00000 0.00000 0.00000 2.58771 R6 2.65196 -0.00000 0.00000 -0.00001 -0.00001 2.65196 R7 2.65232 0.00000 0.00000 0.00001 0.00001 2.65233 R8 2.64573 -0.00000 0.00000 0.00000 0.00000 2.64573 R9 2.05461 -0.00000 0.00000 -0.00000 -0.00000 2.05461 R10 2.64701 -0.00000 0.00000 -0.00001 -0.00001 2.64700 R11 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05992 R12 2.87232 0.00000 0.00000 0.00003 0.00003 2.87235 R13 2.65321 0.00000 0.00000 0.00000 0.00000 2.65321 R14 2.86846 -0.00001 0.00000 0.00006 0.00006 2.86852 R15 2.08140 0.00000 0.00000 0.00001 0.00001 2.08141 R16 2.75555 0.00000 0.00000 -0.00004 -0.00004 2.75551 R17 2.75856 -0.00000 0.00000 -0.00003 -0.00003 2.75853 R18 2.07626 0.00000 0.00000 -0.00001 -0.00001 2.07625 R19 2.45540 -0.00000 0.00000 0.00001 0.00001 2.45540 R20 2.69074 -0.00000 0.00000 0.00001 0.00001 2.69075 R21 2.69209 0.00000 0.00000 -0.00001 -0.00001 2.69209 R22 2.61612 -0.00000 0.00000 -0.00001 -0.00001 2.61612 R23 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R24 2.66042 -0.00000 0.00000 0.00001 0.00001 2.66043 R25 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R27 2.70331 0.00000 0.00000 -0.00001 -0.00001 2.70331 R28 2.61350 0.00000 0.00000 0.00000 0.00000 2.61350 R29 2.05442 -0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06089 0.00000 0.00000 -0.00000 -0.00000 2.06089 R31 2.35424 0.00000 0.00000 0.00000 0.00000 2.35425 R32 2.35427 -0.00000 0.00000 0.00000 0.00000 2.35428 R33 3.93206 -0.00000 0.00000 -0.00002 -0.00002 3.93204 R34 2.63547 0.00000 0.00000 0.00000 0.00000 2.63547 R35 2.06189 0.00000 0.00000 -0.00000 -0.00000 2.06189 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82779 0.00000 0.00000 0.00000 0.00000 1.82779 R38 2.57087 -0.00000 0.00000 -0.00009 -0.00009 2.57078 R39 1.82661 0.00000 0.00000 0.00000 0.00000 1.82661 A1 1.84565 0.00000 0.00000 0.00000 0.00000 1.84565 A2 1.93924 -0.00000 0.00000 -0.00001 -0.00001 1.93923 A3 1.93962 0.00000 0.00000 0.00001 0.00001 1.93963 A4 1.91204 -0.00000 0.00000 0.00000 0.00000 1.91204 A5 1.91194 -0.00000 0.00000 -0.00000 -0.00000 1.91194 A6 1.91411 -0.00000 0.00000 -0.00000 -0.00000 1.91411 A7 2.06138 -0.00000 0.00000 -0.00001 -0.00001 2.06137 A8 2.17218 -0.00000 0.00000 -0.00001 -0.00001 2.17218 A9 2.02524 0.00000 0.00000 0.00001 0.00001 2.02525 A10 2.08574 0.00000 0.00000 0.00000 0.00000 2.08575 A11 2.08655 0.00000 0.00000 -0.00000 -0.00000 2.08655 A12 2.11520 -0.00000 0.00000 0.00000 0.00000 2.11521 A13 2.08143 0.00000 0.00000 0.00000 0.00000 2.08143 A14 2.12430 -0.00000 0.00000 0.00000 0.00000 2.12430 A15 2.07001 0.00000 0.00000 0.00003 0.00003 2.07003 A16 2.08884 -0.00000 0.00000 -0.00003 -0.00003 2.08882 A17 2.11851 -0.00001 0.00000 -0.00007 -0.00007 2.11844 A18 2.05594 0.00000 0.00000 0.00001 0.00001 2.05595 A19 2.10874 0.00001 0.00000 0.00006 0.00006 2.10880 A20 1.96356 -0.00001 0.00000 -0.00014 -0.00014 1.96342 A21 1.87456 0.00001 0.00000 0.00008 0.00008 1.87464 A22 1.93030 0.00000 0.00000 0.00000 0.00000 1.93030 A23 1.91293 -0.00000 0.00000 -0.00001 -0.00001 1.91292 A24 1.89672 0.00001 0.00000 0.00007 0.00007 1.89679 A25 2.06755 -0.00000 0.00000 0.00002 0.00002 2.06757 A26 1.93690 0.00001 0.00000 0.00003 0.00003 1.93693 A27 1.85179 -0.00003 0.00000 -0.00059 -0.00059 1.85120 A28 1.94302 -0.00001 0.00000 0.00007 0.00007 1.94308 A29 1.83862 0.00002 0.00000 0.00004 0.00004 1.83866 A30 1.80049 0.00001 0.00000 0.00046 0.00046 1.80095 A31 2.15325 -0.00001 0.00000 -0.00006 -0.00006 2.15319 A32 2.09185 0.00001 0.00000 0.00006 0.00006 2.09190 A33 2.03532 0.00000 0.00000 0.00001 0.00001 2.03533 A34 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A35 2.08980 -0.00000 0.00000 -0.00001 -0.00001 2.08979 A36 2.06603 0.00000 0.00000 0.00002 0.00002 2.06605 A37 2.08865 0.00000 0.00000 -0.00000 -0.00000 2.08864 A38 2.10810 0.00000 0.00000 0.00000 0.00000 2.10811 A39 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08642 A40 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A41 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A42 2.09258 0.00000 0.00000 -0.00000 -0.00000 2.09257 A43 2.08265 -0.00000 0.00000 0.00000 0.00000 2.08266 A44 2.08956 0.00000 0.00000 -0.00000 -0.00000 2.08956 A45 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A46 2.13384 -0.00000 0.00000 -0.00001 -0.00001 2.13384 A47 2.07240 0.00000 0.00000 0.00000 0.00000 2.07241 A48 2.07693 0.00000 0.00000 0.00000 0.00000 2.07694 A49 2.07784 0.00000 0.00000 -0.00000 -0.00000 2.07784 A50 2.07845 -0.00000 0.00000 0.00000 0.00000 2.07845 A51 2.12689 0.00000 0.00000 -0.00000 -0.00000 2.12689 A52 2.11950 -0.00000 0.00000 -0.00001 -0.00001 2.11949 A53 2.08674 0.00000 0.00000 0.00001 0.00001 2.08676 A54 2.07694 0.00000 0.00000 0.00000 0.00000 2.07694 A55 2.09430 -0.00000 0.00000 0.00000 0.00000 2.09430 A56 2.07844 0.00000 0.00000 -0.00000 -0.00000 2.07844 A57 2.11042 0.00000 0.00000 -0.00000 -0.00000 2.11042 A58 1.88340 -0.00000 0.00000 -0.00004 -0.00004 1.88337 A59 1.62443 -0.00000 0.00000 -0.00024 -0.00024 1.62419 A60 1.81735 -0.00001 0.00000 -0.00023 -0.00023 1.81712 A61 3.14727 -0.00002 0.00000 -0.00023 -0.00023 3.14704 A62 3.13160 0.00004 0.00000 0.00095 0.00095 3.13254 D1 -3.13974 -0.00000 0.00000 0.00011 0.00011 -3.13963 D2 -1.06647 -0.00000 0.00000 0.00011 0.00011 -1.06636 D3 1.07009 -0.00000 0.00000 0.00011 0.00011 1.07020 D4 -0.00072 -0.00000 0.00000 -0.00025 -0.00025 -0.00096 D5 3.13514 -0.00000 0.00000 -0.00026 -0.00026 3.13488 D6 3.14112 -0.00000 0.00000 -0.00000 -0.00000 3.14112 D7 -0.00013 -0.00000 0.00000 0.00002 0.00002 -0.00011 D8 0.00546 0.00000 0.00000 0.00001 0.00001 0.00546 D9 -3.13579 0.00000 0.00000 0.00002 0.00002 -3.13577 D10 -3.13755 0.00000 0.00000 0.00004 0.00004 -3.13750 D11 -0.00284 0.00000 0.00000 0.00001 0.00001 -0.00283 D12 -0.00139 0.00000 0.00000 0.00004 0.00004 -0.00136 D13 3.13332 0.00000 0.00000 0.00000 0.00000 3.13332 D14 -0.00236 -0.00000 0.00000 -0.00004 -0.00004 -0.00240 D15 -3.13514 0.00000 0.00000 0.00003 0.00003 -3.13511 D16 3.13890 -0.00000 0.00000 -0.00006 -0.00006 3.13884 D17 0.00612 0.00000 0.00000 0.00001 0.00001 0.00613 D18 3.13678 0.00000 0.00000 -0.00005 -0.00005 3.13673 D19 -0.00473 0.00000 0.00000 0.00004 0.00004 -0.00469 D20 -0.01372 0.00000 0.00000 -0.00013 -0.00013 -0.01384 D21 3.12796 -0.00000 0.00000 -0.00004 -0.00004 3.12792 D22 -1.17994 -0.00001 0.00000 -0.00121 -0.00121 -1.18115 D23 2.99676 -0.00000 0.00000 -0.00117 -0.00117 2.99559 D24 0.94469 -0.00000 0.00000 -0.00122 -0.00122 0.94347 D25 1.96157 -0.00000 0.00000 -0.00130 -0.00130 1.96027 D26 -0.14492 -0.00000 0.00000 -0.00126 -0.00126 -0.14618 D27 -2.19699 -0.00000 0.00000 -0.00131 -0.00131 -2.19830 D28 0.00891 0.00000 0.00000 0.00001 0.00001 0.00892 D29 -3.13163 -0.00000 0.00000 -0.00000 -0.00000 -3.13164 D30 -3.13260 -0.00000 0.00000 0.00009 0.00009 -3.13251 D31 0.01004 -0.00000 0.00000 0.00008 0.00008 0.01013 D32 -3.08547 -0.00000 0.00000 -0.00094 -0.00094 -3.08641 D33 0.91818 -0.00000 0.00000 -0.00109 -0.00109 0.91709 D34 -1.02565 0.00000 0.00000 -0.00133 -0.00133 -1.02698 D35 -1.00117 -0.00000 0.00000 -0.00093 -0.00093 -1.00210 D36 3.00248 -0.00000 0.00000 -0.00108 -0.00108 3.00140 D37 1.05865 0.00000 0.00000 -0.00132 -0.00132 1.05733 D38 1.05413 -0.00001 0.00000 -0.00090 -0.00090 1.05323 D39 -1.22541 -0.00000 0.00000 -0.00105 -0.00105 -1.22645 D40 3.11395 0.00000 0.00000 -0.00129 -0.00129 3.11266 D41 0.93392 0.00001 0.00000 0.00057 0.00057 0.93449 D42 3.09744 0.00000 0.00000 0.00045 0.00045 3.09789 D43 0.51266 -0.00000 0.00000 0.00047 0.00047 0.51313 D44 -2.71157 -0.00000 0.00000 0.00050 0.00050 -2.71107 D45 2.78942 -0.00000 0.00000 0.00060 0.00060 2.79002 D46 -0.43481 0.00000 0.00000 0.00063 0.00063 -0.43418 D47 -1.55407 0.00002 0.00000 0.00119 0.00119 -1.55288 D48 1.50488 0.00002 0.00000 0.00122 0.00122 1.50610 D49 0.59555 0.00000 0.00000 0.00190 0.00190 0.59745 D50 2.80338 -0.00001 0.00000 0.00143 0.00143 2.80481 D51 -1.44313 0.00001 0.00000 0.00192 0.00192 -1.44121 D52 3.05652 0.00000 0.00000 0.00002 0.00002 3.05654 D53 -0.08931 0.00000 0.00000 0.00007 0.00007 -0.08924 D54 -0.00491 0.00000 0.00000 -0.00001 -0.00001 -0.00492 D55 3.13244 -0.00000 0.00000 0.00004 0.00004 3.13249 D56 -3.06036 -0.00000 0.00000 -0.00007 -0.00007 -3.06043 D57 0.08427 -0.00000 0.00000 -0.00002 -0.00002 0.08424 D58 0.00405 -0.00000 0.00000 -0.00005 -0.00005 0.00400 D59 -3.13451 0.00000 0.00000 0.00000 0.00000 -3.13450 D60 0.00265 0.00000 0.00000 0.00005 0.00005 0.00270 D61 3.13849 0.00000 0.00000 0.00006 0.00006 3.13855 D62 -3.13477 0.00000 0.00000 0.00000 0.00000 -3.13477 D63 0.00108 0.00000 0.00000 0.00001 0.00001 0.00109 D64 0.00072 -0.00000 0.00000 -0.00004 -0.00004 0.00068 D65 3.13611 -0.00000 0.00000 -0.00004 -0.00004 3.13606 D66 -3.13520 -0.00000 0.00000 -0.00005 -0.00005 -3.13525 D67 0.00019 -0.00000 0.00000 -0.00005 -0.00005 0.00014 D68 -0.00157 0.00000 0.00000 -0.00001 -0.00001 -0.00158 D69 3.13399 -0.00000 0.00000 -0.00002 -0.00002 3.13397 D70 -3.13695 0.00000 0.00000 -0.00001 -0.00001 -3.13696 D71 -0.00139 0.00000 0.00000 -0.00002 -0.00002 -0.00141 D72 -3.14052 0.00000 0.00000 0.00014 0.00014 -3.14037 D73 0.00222 0.00000 0.00000 0.00015 0.00015 0.00237 D74 -0.00511 0.00000 0.00000 0.00014 0.00014 -0.00497 D75 3.13763 0.00000 0.00000 0.00015 0.00015 3.13778 D76 -0.00092 0.00000 0.00000 0.00006 0.00006 -0.00087 D77 3.13763 -0.00000 0.00000 0.00001 0.00001 3.13763 D78 -3.13641 0.00000 0.00000 0.00007 0.00007 -3.13634 D79 0.00214 -0.00000 0.00000 0.00002 0.00002 0.00216 D80 -2.11706 0.00000 0.00000 -0.00039 -0.00039 -2.11745 D81 -0.00596 -0.00000 0.00000 -0.00004 -0.00004 -0.00600 D82 -3.14054 -0.00000 0.00000 -0.00001 -0.00001 -3.14055 D83 3.13459 -0.00000 0.00000 -0.00003 -0.00003 3.13456 D84 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.008012 0.001800 NO RMS Displacement 0.001664 0.001200 NO Predicted change in Energy=-8.249517D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977096 -0.998313 -0.693087 2 8 0 -6.256365 -0.366558 0.368298 3 6 0 -4.926698 -0.101212 0.176700 4 6 0 -4.216465 -0.408127 -0.994102 5 6 0 -2.855813 -0.089633 -1.079836 6 6 0 -2.177576 0.533682 -0.024604 7 6 0 -0.698658 0.870387 -0.123511 8 6 0 0.178006 -0.368360 -0.157596 9 6 0 1.627195 -0.194635 -0.180917 10 6 0 2.292111 0.918428 0.407663 11 6 0 3.673042 1.004072 0.454851 12 6 0 4.454589 -0.030374 -0.093888 13 6 0 3.836116 -1.147404 -0.689149 14 6 0 2.455386 -1.217226 -0.726689 15 1 0 1.982211 -2.082584 -1.192112 16 1 0 4.447730 -1.938012 -1.116663 17 7 0 5.881871 0.057051 -0.053464 18 8 0 6.558684 -0.866340 -0.544711 19 8 0 6.412938 1.053528 0.472934 20 1 0 4.162112 1.863684 0.906160 21 1 0 1.708575 1.732963 0.832383 22 1 0 -0.153816 -1.063638 -0.940946 23 1 0 -0.440385 1.481794 0.755483 24 6 0 -2.909179 0.839661 1.134019 25 6 0 -4.263924 0.526830 1.242652 26 1 0 -4.823945 0.769121 2.145713 27 1 0 -2.411696 1.333803 1.969989 28 1 0 -2.320605 -0.329370 -1.998705 29 1 0 -4.703753 -0.889515 -1.838460 30 1 0 -8.002712 -1.110470 -0.329872 31 1 0 -6.973714 -0.375729 -1.599612 32 1 0 -6.557710 -1.988630 -0.922603 33 8 0 -0.431981 1.664186 -1.317236 34 1 0 -1.023861 2.429062 -1.304148 35 1 0 -0.073002 -1.016828 0.940029 36 8 0 -0.327182 -1.706385 2.084836 37 1 0 -1.265909 -1.547769 2.252033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430072 0.000000 3 C 2.401135 1.369355 0.000000 4 C 2.839016 2.453376 1.403355 0.000000 5 C 4.237953 3.706418 2.422310 1.400059 0.000000 6 C 5.082251 4.195394 2.828655 2.446222 1.400730 7 C 6.575351 5.714894 4.348615 3.842850 2.547452 8 C 7.202713 6.455826 5.122609 4.473556 3.183123 9 C 8.656907 7.904538 6.564308 5.903831 4.573449 10 C 9.529100 8.644604 7.294122 6.788686 5.452518 11 C 10.897373 10.023933 8.674938 8.144820 6.795395 12 C 11.488228 10.726191 9.385457 8.725839 7.376828 13 C 10.814240 10.177725 8.867419 8.092193 6.786267 14 C 9.435081 8.821408 7.520423 6.726050 5.441048 15 H 9.038465 8.558841 7.316591 6.423909 5.233635 16 H 11.471229 10.920267 9.639841 8.799082 7.533897 17 N 12.918047 12.152947 10.812178 10.152714 8.798982 18 O 13.537237 12.857249 11.533424 10.794247 9.461627 19 O 13.596421 12.749072 11.402128 10.829258 9.467188 20 H 11.611657 10.668080 9.327347 8.886657 7.550556 21 H 9.231891 8.250069 6.915271 6.559452 5.273715 22 H 6.828092 6.280218 4.995578 4.115536 2.875545 23 H 7.139879 6.114895 4.792485 4.570737 3.416441 24 C 4.823319 3.639361 2.423239 2.791930 2.401581 25 C 3.665303 2.352118 1.403553 2.424761 2.785095 26 H 3.977269 2.549667 2.155238 3.407842 3.874942 27 H 5.776990 4.498680 3.405934 3.882956 3.394826 28 H 4.882114 4.592853 3.402377 2.147025 1.090065 29 H 2.547902 2.748430 2.175315 1.087255 2.151790 30 H 1.093797 2.022516 3.276748 3.907704 5.300483 31 H 1.099732 2.094599 2.724136 2.823138 4.160424 32 H 1.099677 2.094839 2.725988 2.825690 4.163526 33 O 7.093447 6.394403 5.054796 4.326802 3.001200 34 H 6.896471 6.163739 4.881326 4.282347 3.122530 35 H 7.094641 6.243694 4.997939 4.612989 3.561402 36 O 7.241517 6.316395 5.231932 5.127558 4.361537 37 H 6.449286 5.463367 4.449822 4.532324 3.969296 6 7 8 9 10 6 C 0.000000 7 C 1.519984 0.000000 8 C 2.525892 1.517957 0.000000 9 C 3.877004 2.558742 1.459752 0.000000 10 C 4.506992 3.037952 2.538657 1.423885 0.000000 11 C 5.889046 4.411817 3.804463 2.454911 1.384389 12 C 6.656469 5.231463 4.290392 2.833499 2.414144 13 C 6.279503 4.995558 3.777728 2.458739 2.802608 14 C 5.002293 3.830136 2.496177 1.424590 2.423723 15 H 5.050916 4.129044 2.695171 2.170922 3.414878 16 H 7.155176 5.946324 4.649104 3.445345 3.889668 17 N 8.073580 6.630972 5.720656 4.264019 3.720348 18 O 8.863003 7.474132 6.411779 4.990303 4.721871 19 O 8.620598 7.138913 6.426018 4.988864 4.123557 20 H 6.544224 5.066946 4.688998 3.441543 2.153813 21 H 4.156304 2.729934 2.781772 2.179228 1.088287 22 H 2.736186 2.169217 1.098706 2.122454 3.424893 23 H 2.127271 1.101432 2.153877 2.821727 2.811564 24 C 1.404021 2.543370 3.557850 4.835031 5.252354 25 C 2.441072 3.833478 4.742657 6.103470 6.620585 26 H 3.430595 4.709313 5.623043 6.925262 7.326757 27 H 2.161806 2.744448 3.759060 4.824434 4.973852 28 H 2.159258 2.754357 3.103910 4.348291 5.350211 29 H 3.420107 4.698839 5.189265 6.581125 7.566758 30 H 6.060416 7.570705 8.216115 9.674505 10.518734 31 H 5.129388 6.565668 7.295653 8.719009 9.568673 32 H 5.133618 6.568182 6.969962 8.411966 9.409565 33 O 2.448681 1.458155 2.418283 2.997773 3.309397 34 H 2.561398 1.982204 3.253404 3.895322 4.025914 35 H 2.786365 2.254804 1.299344 2.196176 3.101997 36 O 3.590486 3.413874 2.659703 3.352404 4.069797 37 H 3.216621 3.436926 3.046671 4.015006 4.705670 11 12 13 14 15 11 C 0.000000 12 C 1.407839 0.000000 13 C 2.442167 1.408758 0.000000 14 C 2.795155 2.409537 1.383004 0.000000 15 H 3.885723 3.395632 2.136469 1.090577 0.000000 16 H 3.424275 2.164532 1.087153 2.154309 2.470906 17 N 2.456453 1.430528 2.457625 3.717233 4.591504 18 O 3.581131 2.308527 2.740846 4.122293 4.779381 19 O 2.740402 2.308952 3.582533 4.717800 5.677932 20 H 1.087107 2.161734 3.423147 3.882153 4.972700 21 H 2.129071 3.392334 3.890759 3.419363 4.328031 22 H 4.568207 4.798181 3.998747 2.622486 2.379905 23 H 4.151972 5.193154 5.223801 4.226940 4.729364 24 C 6.619210 7.515970 7.264391 6.039170 6.154356 25 C 7.990232 8.837946 8.493854 7.215896 7.193839 26 H 8.666776 9.578425 9.311615 8.073719 8.099202 27 H 6.279204 7.298387 7.229285 6.121136 6.401328 28 H 6.612247 7.044216 6.347387 5.021593 4.715779 29 H 8.889074 9.362525 8.620718 7.252357 6.822264 30 H 11.891606 12.506264 11.844336 10.466168 10.069119 31 H 10.930602 11.532241 10.875516 9.506736 9.126226 32 H 10.748112 11.215715 10.430425 9.048167 8.544689 33 O 4.519652 5.314761 5.149387 4.121670 4.458953 34 H 5.213978 6.125926 6.065370 5.072872 5.422543 35 H 4.283956 4.747753 4.237035 3.034938 3.147342 36 O 5.099531 5.515541 5.033935 3.985804 4.026563 37 H 5.842516 6.366312 5.902669 4.778083 4.764289 16 17 18 19 20 16 H 0.000000 17 N 2.677206 0.000000 18 O 2.435516 1.245813 0.000000 19 O 3.916398 1.245830 2.177783 0.000000 20 H 4.315818 2.672522 3.911728 2.431101 0.000000 21 H 4.977732 4.583646 5.672418 4.766746 2.458124 22 H 4.687178 6.202668 6.727079 7.042990 5.532472 23 H 6.252493 6.531095 7.496079 6.872501 4.620770 24 C 8.179557 8.905345 9.765706 9.347975 7.148685 25 C 9.356000 10.239032 11.057325 10.717521 8.538061 26 H 10.194883 10.952531 11.810054 11.364269 9.136946 27 H 8.202678 8.631786 9.572464 8.955104 6.680379 28 H 7.012566 8.438833 9.013557 9.181295 7.434605 29 H 9.239587 10.776717 11.336525 11.519494 9.680733 30 H 12.502695 13.936325 14.565027 14.599258 12.583970 31 H 11.537909 12.955460 13.582316 13.621331 11.631873 32 H 11.007267 12.636589 13.169743 13.395519 11.536866 33 O 6.068579 6.636621 7.474608 7.101445 5.107738 34 H 7.003199 7.408089 8.302494 7.768918 5.665636 35 H 5.051295 6.131946 6.797526 6.824365 5.121980 36 O 5.753523 6.799587 7.418581 7.459528 5.855632 37 H 6.644251 7.679943 8.337288 8.300399 6.550785 21 22 23 24 25 21 H 0.000000 22 H 3.799233 0.000000 23 H 2.164954 3.072330 0.000000 24 C 4.713027 3.939550 2.578870 0.000000 25 C 6.106867 4.918401 3.970987 1.394631 0.000000 26 H 6.732581 5.890380 4.653627 2.166756 1.089885 27 H 4.293031 4.395371 2.320129 1.091105 2.147317 28 H 5.338780 2.520511 3.794877 3.395146 3.875044 29 H 7.424872 4.640880 5.525210 3.878940 3.419463 30 H 10.185531 7.872786 8.067628 5.647129 4.374028 31 H 9.259769 6.886077 7.188967 5.046816 4.029397 32 H 9.233725 6.470378 7.230593 5.053780 4.034516 33 O 3.034398 2.767669 2.080746 3.581202 4.746619 34 H 3.537728 3.617713 2.340907 3.467749 4.539019 35 H 3.278255 1.883292 2.532220 3.395303 4.476415 36 O 4.188324 3.098150 3.456078 3.748748 4.603744 37 H 4.650394 3.415589 3.478420 3.106464 3.782976 26 27 28 29 30 26 H 0.000000 27 H 2.483685 0.000000 28 H 4.964837 4.304065 0.000000 29 H 4.317309 4.970004 2.453331 0.000000 30 H 4.445890 6.520988 5.973396 3.634252 0.000000 31 H 4.467622 6.039582 4.670423 2.339604 1.791904 32 H 4.475008 6.049386 4.675917 2.341795 1.791794 33 O 5.664143 3.851529 2.829411 5.004107 8.123396 34 H 5.394219 3.720975 3.126165 4.983979 7.885548 35 H 5.216776 3.472143 3.763041 5.401857 8.031296 36 O 5.133490 3.687971 4.748180 5.934129 8.068438 37 H 4.247224 3.113813 4.545950 5.383698 7.227862 31 32 33 34 35 31 H 0.000000 32 H 1.798012 0.000000 33 O 6.858225 7.143063 0.000000 34 H 6.584444 7.091196 0.967227 0.000000 35 H 7.381098 6.816541 3.523059 4.220737 0.000000 36 O 7.715062 6.924148 4.790180 5.391892 1.360397 37 H 6.984833 6.186747 4.873580 5.340431 1.851022 36 37 36 O 0.000000 37 H 0.966603 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988815 -0.973898 -0.497808 2 8 0 -6.259288 -0.124632 0.391935 3 6 0 -4.923547 0.062245 0.155281 4 6 0 -4.215143 -0.524996 -0.904303 5 6 0 -2.847737 -0.262199 -1.050262 6 6 0 -2.160846 0.578249 -0.164897 7 6 0 -0.674765 0.853338 -0.326879 8 6 0 0.175719 -0.375612 -0.061261 9 6 0 1.628333 -0.240568 -0.111767 10 6 0 2.314146 0.966429 0.204884 11 6 0 3.696371 1.033779 0.242988 12 6 0 4.458181 -0.115705 -0.040463 13 6 0 3.818742 -1.329033 -0.362261 14 6 0 2.437012 -1.378743 -0.394702 15 1 0 1.947613 -2.319824 -0.648101 16 1 0 4.415301 -2.209750 -0.586665 17 7 0 5.886810 -0.049119 -0.008938 18 8 0 6.546015 -1.075124 -0.263524 19 8 0 6.436603 1.032581 0.273454 20 1 0 4.201599 1.965648 0.484160 21 1 0 1.746175 1.869193 0.421204 22 1 0 -0.167470 -1.228874 -0.662361 23 1 0 -0.407269 1.649003 0.386224 24 6 0 -2.890586 1.162135 0.882877 25 6 0 -4.252060 0.910107 1.049817 26 1 0 -4.810551 1.368700 1.865678 27 1 0 -2.386232 1.829061 1.583839 28 1 0 -2.313935 -0.721540 -1.882310 29 1 0 -4.709001 -1.181697 -1.616321 30 1 0 -8.018050 -0.977517 -0.127600 31 1 0 -6.968586 -0.581944 -1.525122 32 1 0 -6.589463 -1.998413 -0.484580 33 8 0 -0.386513 1.339053 -1.671203 34 1 0 -0.962183 2.096998 -1.843398 35 1 0 -0.093408 -0.742982 1.155663 36 8 0 -0.366768 -1.139132 2.428069 37 1 0 -1.302620 -0.927369 2.544940 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0581285 0.0961019 0.0955497 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5190405409 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002426 0.000004 0.000005 Ang= 0.28 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= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 1972 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1873. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2558 2419. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869338 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0062 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 -0.000000109 -0.000002164 0.000000826 2 8 0.000000190 0.000001043 -0.000000180 3 6 0.000000219 0.000000262 -0.000001121 4 6 0.000000626 -0.000001442 0.000000374 5 6 -0.000000138 -0.000000360 -0.000002011 6 6 0.000001224 -0.000007609 0.000004609 7 6 0.000000541 0.000000576 -0.000004834 8 6 0.000002952 -0.000009889 0.000006856 9 6 -0.000001298 0.000000686 0.000000706 10 6 0.000000974 -0.000002435 0.000000651 11 6 0.000000561 0.000001482 -0.000002878 12 6 -0.000001023 0.000000339 0.000000735 13 6 0.000000159 -0.000001222 0.000002568 14 6 -0.000000487 0.000002580 -0.000003432 15 1 0.000000037 -0.000001540 0.000003482 16 1 0.000000460 -0.000001234 0.000002610 17 7 0.000001650 0.000000838 0.000000067 18 8 -0.000000829 0.000000433 0.000000947 19 8 -0.000000839 0.000000488 -0.000001048 20 1 0.000000050 0.000001305 -0.000002224 21 1 0.000000031 0.000001790 -0.000002100 22 1 0.000002041 -0.000003035 0.000000677 23 1 0.000001185 0.000003218 -0.000006360 24 6 -0.000000928 0.000003975 -0.000002288 25 6 -0.000001055 0.000001728 -0.000000935 26 1 -0.000000202 0.000002622 -0.000001184 27 1 -0.000000086 0.000003131 -0.000001795 28 1 0.000000470 -0.000003810 -0.000000162 29 1 0.000000028 -0.000002461 0.000001037 30 1 0.000000138 -0.000001047 0.000001223 31 1 -0.000000063 -0.000002634 0.000000333 32 1 0.000000020 -0.000001468 0.000002411 33 8 -0.000004445 0.000000356 -0.000003738 34 1 0.000000181 0.000000319 -0.000000541 35 1 -0.000003367 0.000011701 0.000004868 36 8 0.000001296 0.000000716 -0.000004021 37 1 -0.000000163 0.000002761 0.000005873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011701 RMS 0.000002663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010449 RMS 0.000001914 Search for a saddle point. Step number 82 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.06037 0.00015 0.00161 0.00244 0.00373 Eigenvalues --- 0.00400 0.00582 0.00637 0.01364 0.01454 Eigenvalues --- 0.01705 0.01716 0.01771 0.01801 0.01836 Eigenvalues --- 0.01994 0.02031 0.02081 0.02152 0.02254 Eigenvalues --- 0.02294 0.02400 0.02445 0.02506 0.02742 Eigenvalues --- 0.02794 0.02811 0.02862 0.03219 0.04220 Eigenvalues --- 0.04334 0.04857 0.05421 0.06430 0.06601 Eigenvalues --- 0.07632 0.07828 0.08309 0.08406 0.09590 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11402 Eigenvalues --- 0.11734 0.11755 0.12354 0.12453 0.12555 Eigenvalues --- 0.12855 0.15220 0.16094 0.17083 0.17322 Eigenvalues --- 0.17811 0.18082 0.18173 0.18419 0.18850 Eigenvalues --- 0.19430 0.19813 0.21154 0.21794 0.21930 Eigenvalues --- 0.22174 0.24142 0.25588 0.27992 0.29331 Eigenvalues --- 0.32076 0.32678 0.33002 0.33155 0.33929 Eigenvalues --- 0.34084 0.34295 0.34549 0.35489 0.35680 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36520 Eigenvalues --- 0.36713 0.36786 0.37437 0.39416 0.40385 Eigenvalues --- 0.41147 0.41964 0.44203 0.44868 0.45249 Eigenvalues --- 0.45919 0.46425 0.49085 0.49883 0.50450 Eigenvalues --- 0.51796 0.52326 0.52346 0.52582 0.68035 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.82213 -0.52319 0.06424 0.05631 0.05589 D35 D32 D38 D39 D33 1 -0.05431 -0.05190 -0.05103 0.04997 0.04910 RFO step: Lambda0=4.304140377D-11 Lambda=-9.36092891D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00292820 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000761 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00000 0.00000 0.00000 0.00000 2.70245 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07819 -0.00000 0.00000 -0.00001 -0.00001 2.07819 R4 2.07809 -0.00000 0.00000 -0.00000 -0.00000 2.07809 R5 2.58771 0.00000 0.00000 0.00000 0.00000 2.58771 R6 2.65196 -0.00000 0.00000 0.00001 0.00001 2.65196 R7 2.65233 0.00000 0.00000 -0.00001 -0.00001 2.65232 R8 2.64573 -0.00000 0.00000 -0.00002 -0.00002 2.64571 R9 2.05461 -0.00000 0.00000 0.00001 0.00001 2.05462 R10 2.64700 0.00000 0.00000 0.00002 0.00002 2.64702 R11 2.05992 0.00000 0.00000 -0.00001 -0.00001 2.05992 R12 2.87235 0.00000 0.00000 0.00005 0.00005 2.87240 R13 2.65321 0.00000 0.00000 -0.00001 -0.00001 2.65321 R14 2.86852 0.00000 0.00000 0.00008 0.00008 2.86861 R15 2.08141 -0.00000 0.00000 -0.00001 -0.00001 2.08140 R16 2.75551 0.00000 0.00000 0.00006 0.00006 2.75557 R17 2.75853 -0.00000 0.00000 -0.00005 -0.00005 2.75848 R18 2.07625 0.00000 0.00000 -0.00003 -0.00003 2.07623 R19 2.45540 -0.00000 0.00000 0.00025 0.00025 2.45566 R20 2.69075 -0.00000 0.00000 0.00003 0.00003 2.69078 R21 2.69209 -0.00000 0.00000 -0.00002 -0.00002 2.69207 R22 2.61612 0.00000 0.00000 -0.00003 -0.00003 2.61609 R23 2.05656 0.00000 0.00000 0.00003 0.00003 2.05659 R24 2.66043 -0.00000 0.00000 0.00003 0.00003 2.66046 R25 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66217 -0.00000 0.00000 -0.00001 -0.00001 2.66215 R27 2.70331 0.00000 0.00000 -0.00002 -0.00002 2.70329 R28 2.61350 -0.00000 0.00000 0.00002 0.00002 2.61351 R29 2.05442 0.00000 0.00000 0.00000 0.00000 2.05443 R30 2.06089 -0.00000 0.00000 -0.00000 -0.00000 2.06089 R31 2.35425 -0.00000 0.00000 0.00000 0.00000 2.35425 R32 2.35428 -0.00000 0.00000 0.00001 0.00001 2.35429 R33 3.93204 -0.00000 0.00000 -0.00005 -0.00005 3.93199 R34 2.63547 0.00000 0.00000 0.00001 0.00001 2.63549 R35 2.06189 0.00000 0.00000 0.00000 0.00000 2.06189 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82779 0.00000 0.00000 0.00001 0.00001 1.82780 R38 2.57078 -0.00000 0.00000 -0.00063 -0.00063 2.57015 R39 1.82661 0.00000 0.00000 -0.00000 -0.00000 1.82661 A1 1.84565 -0.00000 0.00000 0.00000 0.00000 1.84565 A2 1.93923 0.00000 0.00000 0.00002 0.00002 1.93925 A3 1.93963 0.00000 0.00000 -0.00003 -0.00003 1.93960 A4 1.91204 -0.00000 0.00000 -0.00000 -0.00000 1.91204 A5 1.91194 -0.00000 0.00000 0.00000 0.00000 1.91194 A6 1.91411 -0.00000 0.00000 0.00001 0.00001 1.91411 A7 2.06137 0.00000 0.00000 0.00000 0.00000 2.06137 A8 2.17218 -0.00000 0.00000 0.00000 0.00000 2.17218 A9 2.02525 0.00000 0.00000 -0.00000 -0.00000 2.02525 A10 2.08575 0.00000 0.00000 -0.00000 -0.00000 2.08574 A11 2.08655 -0.00000 0.00000 -0.00000 -0.00000 2.08654 A12 2.11521 -0.00000 0.00000 0.00001 0.00001 2.11521 A13 2.08143 0.00000 0.00000 -0.00000 -0.00000 2.08143 A14 2.12430 0.00000 0.00000 0.00002 0.00002 2.12432 A15 2.07003 -0.00000 0.00000 -0.00004 -0.00004 2.06999 A16 2.08882 0.00000 0.00000 0.00003 0.00003 2.08884 A17 2.11844 -0.00001 0.00000 -0.00005 -0.00005 2.11839 A18 2.05595 0.00000 0.00000 -0.00002 -0.00002 2.05593 A19 2.10880 0.00001 0.00000 0.00007 0.00007 2.10887 A20 1.96342 -0.00000 0.00000 -0.00003 -0.00003 1.96339 A21 1.87464 0.00000 0.00000 0.00004 0.00004 1.87467 A22 1.93030 -0.00001 0.00000 -0.00017 -0.00017 1.93013 A23 1.91292 -0.00000 0.00000 0.00015 0.00015 1.91307 A24 1.89679 0.00001 0.00000 0.00009 0.00009 1.89688 A25 2.06757 0.00000 0.00000 0.00003 0.00003 2.06760 A26 1.93693 -0.00000 0.00000 0.00002 0.00002 1.93695 A27 1.85120 -0.00000 0.00000 -0.00009 -0.00009 1.85110 A28 1.94308 -0.00000 0.00000 0.00002 0.00002 1.94310 A29 1.83866 -0.00000 0.00000 -0.00042 -0.00042 1.83824 A30 1.80095 0.00000 0.00000 0.00047 0.00047 1.80142 A31 2.15319 0.00000 0.00000 -0.00013 -0.00013 2.15305 A32 2.09190 -0.00000 0.00000 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0.00339 0.00339 -2.70769 D45 2.79002 0.00000 0.00000 0.00369 0.00369 2.79371 D46 -0.43418 0.00000 0.00000 0.00347 0.00347 -0.43071 D47 -1.55288 0.00000 0.00000 0.00402 0.00402 -1.54886 D48 1.50610 0.00000 0.00000 0.00381 0.00381 1.50991 D49 0.59745 -0.00000 0.00000 0.00973 0.00973 0.60718 D50 2.80481 0.00000 0.00000 0.00950 0.00950 2.81431 D51 -1.44121 -0.00000 0.00000 0.00929 0.00929 -1.43192 D52 3.05654 -0.00000 0.00000 -0.00022 -0.00022 3.05632 D53 -0.08924 0.00000 0.00000 0.00003 0.00003 -0.08920 D54 -0.00492 -0.00000 0.00000 -0.00002 -0.00002 -0.00494 D55 3.13249 -0.00000 0.00000 0.00024 0.00024 3.13272 D56 -3.06043 0.00000 0.00000 0.00027 0.00027 -3.06016 D57 0.08424 -0.00000 0.00000 0.00022 0.00022 0.08447 D58 0.00400 0.00000 0.00000 0.00006 0.00006 0.00407 D59 -3.13450 -0.00000 0.00000 0.00001 0.00001 -3.13449 D60 0.00270 -0.00000 0.00000 -0.00004 -0.00004 0.00265 D61 3.13855 0.00000 0.00000 0.00020 0.00020 3.13875 D62 -3.13477 -0.00000 0.00000 -0.00029 -0.00029 -3.13506 D63 0.00109 0.00000 0.00000 -0.00005 -0.00005 0.00104 D64 0.00068 0.00000 0.00000 0.00006 0.00006 0.00074 D65 3.13606 0.00000 0.00000 0.00012 0.00012 3.13618 D66 -3.13525 -0.00000 0.00000 -0.00018 -0.00018 -3.13543 D67 0.00014 -0.00000 0.00000 -0.00012 -0.00012 0.00001 D68 -0.00158 -0.00000 0.00000 -0.00002 -0.00002 -0.00160 D69 3.13397 -0.00000 0.00000 -0.00011 -0.00011 3.13386 D70 -3.13696 0.00000 0.00000 -0.00007 -0.00007 -3.13704 D71 -0.00141 -0.00000 0.00000 -0.00016 -0.00016 -0.00157 D72 -3.14037 0.00000 0.00000 -0.00014 -0.00014 -3.14051 D73 0.00237 0.00000 0.00000 -0.00011 -0.00011 0.00226 D74 -0.00497 0.00000 0.00000 -0.00008 -0.00008 -0.00505 D75 3.13778 0.00000 0.00000 -0.00005 -0.00005 3.13773 D76 -0.00087 -0.00000 0.00000 -0.00004 -0.00004 -0.00091 D77 3.13763 0.00000 0.00000 0.00000 0.00000 3.13764 D78 -3.13634 -0.00000 0.00000 0.00005 0.00005 -3.13629 D79 0.00216 0.00000 0.00000 0.00009 0.00009 0.00225 D80 -2.11745 -0.00000 0.00000 -0.00180 -0.00180 -2.11925 D81 -0.00600 -0.00000 0.00000 0.00006 0.00006 -0.00595 D82 -3.14055 0.00000 0.00000 -0.00005 -0.00005 -3.14060 D83 3.13456 -0.00000 0.00000 0.00008 0.00008 3.13464 D84 0.00001 -0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.010430 0.001800 NO RMS Displacement 0.002931 0.001200 NO Predicted change in Energy=-4.678432D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976713 -0.999550 -0.694133 2 8 0 -6.257167 -0.364990 0.366383 3 6 0 -4.927299 -0.100094 0.175552 4 6 0 -4.215968 -0.409245 -0.993998 5 6 0 -2.855215 -0.091025 -1.079014 6 6 0 -2.177897 0.534130 -0.024263 7 6 0 -0.698894 0.870748 -0.122571 8 6 0 0.177731 -0.368105 -0.155715 9 6 0 1.626894 -0.194513 -0.180155 10 6 0 2.292415 0.917149 0.410423 11 6 0 3.673376 1.002565 0.456691 12 6 0 4.454379 -0.030743 -0.095001 13 6 0 3.835311 -1.146335 -0.692318 14 6 0 2.454536 -1.215918 -0.728943 15 1 0 1.980902 -2.080161 -1.195964 16 1 0 4.446509 -1.935993 -1.122182 17 7 0 5.881697 0.056349 -0.055429 18 8 0 6.557971 -0.866107 -0.549174 19 8 0 6.413346 1.051572 0.472762 20 1 0 4.162893 1.861012 0.909726 21 1 0 1.709283 1.730662 0.837687 22 1 0 -0.154636 -1.064356 -0.937949 23 1 0 -0.441046 1.482666 0.756185 24 6 0 -2.910592 0.842314 1.133081 25 6 0 -4.265491 0.529862 1.240968 26 1 0 -4.826345 0.773837 2.143059 27 1 0 -2.413844 1.337891 1.968640 28 1 0 -2.319178 -0.332547 -1.996927 29 1 0 -4.702488 -0.892142 -1.837941 30 1 0 -8.002597 -1.111280 -0.331546 31 1 0 -6.972811 -0.379127 -1.602132 32 1 0 -6.556698 -1.990228 -0.920917 33 8 0 -0.431826 1.664027 -1.316595 34 1 0 -1.022474 2.429852 -1.303060 35 1 0 -0.072177 -1.014850 0.943335 36 8 0 -0.323442 -1.703217 2.089109 37 1 0 -1.263923 -1.552970 2.254157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430072 0.000000 3 C 2.401140 1.369356 0.000000 4 C 2.839030 2.453383 1.403359 0.000000 5 C 4.237959 3.706414 2.422303 1.400050 0.000000 6 C 5.082276 4.195410 2.828671 2.446237 1.400741 7 C 6.575386 5.714938 4.348657 3.842860 2.547451 8 C 7.202408 6.456044 5.122782 4.473142 3.182454 9 C 8.656460 7.904820 6.564517 5.903176 4.572521 10 C 9.529455 8.645297 7.294807 6.789018 5.452791 11 C 10.897580 10.024671 8.675627 8.144903 6.795352 12 C 11.487707 10.726687 9.385835 8.725043 7.375776 13 C 10.813020 10.177890 8.867421 8.090575 6.784272 14 C 9.433794 8.821427 7.520283 6.724328 5.438877 15 H 9.036505 8.558534 7.316075 6.421366 5.230522 16 H 11.469531 10.920281 9.639653 8.796925 7.531330 17 N 12.917491 12.153496 10.812595 10.151873 8.797901 18 O 13.536118 12.857570 11.533578 10.792792 9.459892 19 O 13.596413 12.749897 11.402846 10.829021 9.466771 20 H 11.612321 10.669019 9.328266 8.887269 7.551117 21 H 9.232933 8.250952 6.916235 6.560706 5.275123 22 H 6.826740 6.279433 4.994797 4.114211 2.874091 23 H 7.140011 6.114985 4.792570 4.570832 3.416528 24 C 4.823331 3.639365 2.423242 2.791930 2.401572 25 C 3.665302 2.352112 1.403547 2.424757 2.785084 26 H 3.977266 2.549659 2.155233 3.407840 3.874931 27 H 5.777003 4.498685 3.405939 3.882958 3.394820 28 H 4.882089 4.592825 3.402351 2.146988 1.090061 29 H 2.547927 2.748447 2.175324 1.087258 2.151785 30 H 1.093797 2.022519 3.276753 3.907718 5.300489 31 H 1.099728 2.094612 2.724361 2.823281 4.160679 32 H 1.099676 2.094817 2.725765 2.825574 4.163286 33 O 7.093493 6.394053 5.054493 4.326922 3.001577 34 H 6.898156 6.164430 4.882067 4.284203 3.124733 35 H 7.096066 6.245742 4.999848 4.614220 3.562113 36 O 7.246213 6.322003 5.237098 5.131439 4.364176 37 H 6.452492 5.468772 4.455532 4.535768 3.972345 6 7 8 9 10 6 C 0.000000 7 C 1.520008 0.000000 8 C 2.525924 1.518002 0.000000 9 C 3.877068 2.558786 1.459727 0.000000 10 C 4.507698 3.038777 2.538558 1.423901 0.000000 11 C 5.889664 4.412444 3.804380 2.454924 1.384373 12 C 6.656664 5.231604 4.290363 2.833504 2.414134 13 C 6.279246 4.995223 3.777760 2.458736 2.802595 14 C 5.001867 3.829619 2.496240 1.424580 2.423719 15 H 5.050050 4.128116 2.695306 2.170912 3.414877 16 H 7.154697 5.945771 4.649171 3.445344 3.889656 17 N 8.073803 6.631134 5.720616 4.264017 3.720342 18 O 8.862933 7.474005 6.411730 4.990264 4.721843 19 O 8.621151 7.139404 6.425991 4.988903 4.123595 20 H 6.545118 5.067863 4.688885 3.441557 2.153804 21 H 4.157501 2.731458 2.781604 2.179240 1.088301 22 H 2.735611 2.169260 1.098692 2.122435 3.425278 23 H 2.127316 1.101427 2.154020 2.822417 2.812680 24 C 1.404017 2.543438 3.558630 4.836153 5.253485 25 C 2.441081 3.833543 4.743342 6.104466 6.621625 26 H 3.430601 4.709386 5.623981 6.926710 7.327981 27 H 2.161797 2.744529 3.760262 4.826297 4.975333 28 H 2.159280 2.754351 3.102561 4.346401 5.350128 29 H 3.420122 4.698833 5.188549 6.579970 7.566858 30 H 6.060440 7.570745 8.215899 9.674217 10.519141 31 H 5.129806 6.566073 7.295375 8.718430 9.569489 32 H 5.133251 6.567831 6.969172 8.410975 9.409150 33 O 2.448582 1.458187 2.418422 2.997331 3.310877 34 H 2.562047 1.982186 3.253530 3.894529 4.026510 35 H 2.787408 2.254864 1.299478 2.195911 3.099663 36 O 3.593197 3.414350 2.659498 3.351053 4.065342 37 H 3.222194 3.441294 3.047910 4.015981 4.706207 11 12 13 14 15 11 C 0.000000 12 C 1.407854 0.000000 13 C 2.442174 1.408751 0.000000 14 C 2.795168 2.409543 1.383012 0.000000 15 H 3.885734 3.395633 2.136474 1.090575 0.000000 16 H 3.424280 2.164519 1.087155 2.154322 2.470920 17 N 2.456476 1.430520 2.457595 3.717219 4.591481 18 O 3.581143 2.308507 2.740784 4.122240 4.779312 19 O 2.740456 2.308963 3.582523 4.717816 5.677936 20 H 1.087107 2.161753 3.423155 3.882167 4.972711 21 H 2.129071 3.392345 3.890761 3.419366 4.328034 22 H 4.568463 4.798118 3.998341 2.621914 2.378855 23 H 4.153151 5.194239 5.224657 4.227571 4.729741 24 C 6.620559 7.517527 7.265948 6.040533 6.155649 25 C 7.991504 8.839413 8.495306 7.217136 7.195018 26 H 8.668414 9.580610 9.314005 8.075812 8.101418 27 H 6.281137 7.300977 7.232151 6.123725 6.404029 28 H 6.611616 7.041980 6.343657 5.017616 4.710242 29 H 8.888776 9.360986 8.618066 7.249668 6.818447 30 H 11.891930 12.505990 11.843456 10.465204 10.067582 31 H 10.931107 11.531413 10.873447 9.504606 9.122908 32 H 10.747512 11.214524 10.428723 9.046477 8.542503 33 O 4.520482 5.314089 5.147458 4.119527 4.455867 34 H 5.213912 6.124529 6.063018 5.070586 5.419589 35 H 4.282050 4.747243 4.238055 3.036646 3.150654 36 O 5.095154 5.513173 5.034051 3.986983 4.030358 37 H 5.842822 6.366687 5.903326 4.779061 4.765517 16 17 18 19 20 16 H 0.000000 17 N 2.677154 0.000000 18 O 2.435420 1.245815 0.000000 19 O 3.916356 1.245835 2.177788 0.000000 20 H 4.315824 2.672568 3.911773 2.431187 0.000000 21 H 4.977735 4.583669 5.672422 4.766817 2.458126 22 H 4.686600 6.202591 6.726778 7.043128 5.532879 23 H 6.253294 6.532242 7.497129 6.873781 4.622010 24 C 8.181206 8.906999 9.767413 9.349633 7.149952 25 C 9.357556 10.240619 11.058963 10.719137 8.539282 26 H 10.197587 10.954921 11.812713 11.366516 9.138351 27 H 8.205848 8.634536 9.575514 8.957618 6.681948 28 H 7.007905 8.436528 9.010242 9.179986 7.434890 29 H 9.236128 10.775061 11.333999 11.518643 9.681142 30 H 12.501420 13.936041 14.564258 14.599462 12.584691 31 H 11.534949 12.954547 13.580424 13.621354 11.633209 32 H 11.005181 12.635316 13.168006 13.394661 11.536591 33 O 6.065979 6.635943 7.473137 7.101640 5.109477 34 H 7.000221 7.406597 8.300291 7.768180 5.666395 35 H 5.053057 6.131363 6.797688 6.823016 5.119329 36 O 5.754911 6.796974 7.417218 7.455585 5.849946 37 H 6.644953 7.680103 8.337414 8.300451 6.550810 21 22 23 24 25 21 H 0.000000 22 H 3.799895 0.000000 23 H 2.166116 3.072368 0.000000 24 C 4.713773 3.939524 2.578906 0.000000 25 C 6.107575 4.918165 3.971049 1.394639 0.000000 26 H 6.733048 5.890368 4.653676 2.166761 1.089885 27 H 4.293425 4.395802 2.320116 1.091107 2.147327 28 H 5.340446 2.518377 3.794997 3.395146 3.875028 29 H 7.426229 4.639245 5.525313 3.878943 3.419465 30 H 10.186479 7.871495 8.067762 5.647140 4.374027 31 H 9.261894 6.884634 7.189707 5.047270 4.029772 32 H 9.233859 6.468688 7.230136 5.053345 4.034133 33 O 3.038045 2.768445 2.080720 3.580559 4.745992 34 H 3.540362 3.618831 2.340024 3.466994 4.538634 35 H 3.274537 1.883742 2.531537 3.397302 4.478684 36 O 4.182050 3.098341 3.455483 3.753274 4.609310 37 H 4.650654 3.414499 3.483696 3.115400 3.791326 26 27 28 29 30 26 H 0.000000 27 H 2.483695 0.000000 28 H 4.964821 4.304073 0.000000 29 H 4.317313 4.970010 2.453281 0.000000 30 H 4.445888 6.521002 5.973372 3.634277 0.000000 31 H 4.468009 6.040095 4.670581 2.339478 1.791898 32 H 4.474609 6.048897 4.675711 2.341970 1.791796 33 O 5.663342 3.850653 2.830417 5.004433 8.123376 34 H 5.393288 3.719182 3.129495 4.986406 7.887052 35 H 5.219277 3.474197 3.762937 5.402808 8.032820 36 O 5.139537 3.692239 4.749461 5.937643 8.073375 37 H 4.256433 3.124247 4.546945 5.385693 7.231230 31 32 33 34 35 31 H 0.000000 32 H 1.798013 0.000000 33 O 6.858607 7.143122 0.000000 34 H 6.586829 7.093009 0.967231 0.000000 35 H 7.382567 6.817317 3.523211 4.220821 0.000000 36 O 7.719623 6.927923 4.790501 5.392375 1.360066 37 H 6.988582 6.187548 4.877677 5.345556 1.851509 36 37 36 O 0.000000 37 H 0.966603 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988302 -0.982762 -0.485727 2 8 0 -6.260022 -0.119426 0.391407 3 6 0 -4.924111 0.064288 0.153234 4 6 0 -4.214565 -0.538418 -0.896864 5 6 0 -2.847097 -0.277452 -1.045424 6 6 0 -2.161209 0.576161 -0.171938 7 6 0 -0.675078 0.849378 -0.336839 8 6 0 0.175510 -0.375792 -0.054369 9 6 0 1.628083 -0.241635 -0.107643 10 6 0 2.314306 0.968574 0.195646 11 6 0 3.696550 1.036134 0.232066 12 6 0 4.458002 -0.116446 -0.039604 13 6 0 3.818166 -1.333027 -0.348021 14 6 0 2.436400 -1.382866 -0.379014 15 1 0 1.946694 -2.326519 -0.622039 16 1 0 4.414453 -2.216155 -0.563502 17 7 0 5.886655 -0.049814 -0.009659 18 8 0 6.545485 -1.078650 -0.253576 19 8 0 6.436856 1.034741 0.260761 20 1 0 4.202073 1.970404 0.463121 21 1 0 1.746589 1.873625 0.402964 22 1 0 -0.168130 -1.237468 -0.643055 23 1 0 -0.408109 1.654692 0.365541 24 6 0 -2.892083 1.175321 0.866375 25 6 0 -4.253672 0.925492 1.035722 26 1 0 -4.813030 1.395951 1.844199 27 1 0 -2.388529 1.852637 1.557889 28 1 0 -2.312434 -0.748975 -1.870065 29 1 0 -4.707592 -1.205724 -1.599542 30 1 0 -8.017801 -0.981451 -0.116239 31 1 0 -6.967620 -0.606615 -1.518920 32 1 0 -6.588213 -2.006657 -0.456478 33 8 0 -0.386477 1.317088 -1.687493 34 1 0 -0.960989 2.073672 -1.869294 35 1 0 -0.092467 -0.725399 1.168172 36 8 0 -0.362868 -1.103731 2.446267 37 1 0 -1.300670 -0.899194 2.560339 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0577744 0.0960928 0.0955535 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4744378600 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999979 0.006551 -0.000015 -0.000018 Ang= 0.75 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= 25561683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 988. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2677 2496. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 876. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2301 2029. Error on total polarization charges = 0.02726 SCF Done: E(RB3LYP) = -1012.24869617 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0062 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 -0.000000519 -0.000000771 0.000000530 2 8 0.000001528 -0.000001836 0.000001278 3 6 -0.000000960 0.000002668 -0.000003905 4 6 0.000000357 -0.000001394 0.000000754 5 6 0.000001826 -0.000003575 -0.000000469 6 6 0.000002108 -0.000001625 0.000014367 7 6 -0.000007481 -0.000006399 0.000002843 8 6 -0.000011183 0.000013876 0.000012042 9 6 0.000005213 -0.000005144 0.000009939 10 6 -0.000002948 0.000007454 -0.000019828 11 6 0.000001724 -0.000001591 0.000001514 12 6 -0.000003037 0.000000671 -0.000000668 13 6 0.000001216 0.000000868 0.000000600 14 6 0.000000294 -0.000005961 0.000015630 15 1 0.000000066 -0.000000641 0.000001948 16 1 0.000000461 -0.000001290 0.000002563 17 7 0.000004143 0.000000384 0.000001315 18 8 -0.000002322 -0.000000697 0.000003987 19 8 -0.000001027 0.000001503 -0.000004793 20 1 0.000000155 0.000002282 -0.000003918 21 1 -0.000000109 0.000002933 -0.000003552 22 1 0.000005677 0.000010262 -0.000013144 23 1 0.000008617 -0.000002924 -0.000005189 24 6 -0.000002110 0.000004584 -0.000003363 25 6 0.000000233 -0.000001142 0.000000846 26 1 0.000000023 0.000002250 -0.000000874 27 1 -0.000000296 0.000004222 -0.000001863 28 1 0.000001145 -0.000004480 0.000000951 29 1 0.000000054 -0.000002786 0.000000764 30 1 -0.000000001 -0.000000369 0.000001009 31 1 0.000000306 -0.000002485 0.000000679 32 1 -0.000000214 -0.000001693 0.000002719 33 8 0.000004144 0.000008176 0.000007567 34 1 -0.000008699 -0.000008201 -0.000009643 35 1 -0.000007705 -0.000006080 -0.000008496 36 8 0.000008323 -0.000013740 -0.000012079 37 1 0.000000996 0.000012688 0.000007936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019828 RMS 0.000005674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024689 RMS 0.000005038 Search for a saddle point. Step number 83 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06039 -0.00012 0.00148 0.00326 0.00374 Eigenvalues --- 0.00400 0.00594 0.00636 0.01364 0.01459 Eigenvalues --- 0.01705 0.01716 0.01771 0.01801 0.01833 Eigenvalues --- 0.01994 0.02029 0.02081 0.02152 0.02265 Eigenvalues --- 0.02294 0.02401 0.02435 0.02495 0.02741 Eigenvalues --- 0.02794 0.02811 0.02863 0.03217 0.04114 Eigenvalues --- 0.04325 0.04827 0.05423 0.06460 0.06557 Eigenvalues --- 0.07632 0.07840 0.08309 0.08406 0.09601 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11402 Eigenvalues --- 0.11735 0.11757 0.12363 0.12454 0.12555 Eigenvalues --- 0.12871 0.15240 0.16099 0.17065 0.17322 Eigenvalues --- 0.17814 0.18082 0.18168 0.18418 0.18849 Eigenvalues --- 0.19430 0.19812 0.21173 0.21788 0.21920 Eigenvalues --- 0.22172 0.24149 0.25588 0.27992 0.29327 Eigenvalues --- 0.32074 0.32677 0.33002 0.33155 0.33926 Eigenvalues --- 0.34086 0.34294 0.34549 0.35490 0.35680 Eigenvalues --- 0.35738 0.35853 0.36105 0.36482 0.36520 Eigenvalues --- 0.36713 0.36786 0.37436 0.39411 0.40385 Eigenvalues --- 0.41150 0.41963 0.44202 0.44869 0.45249 Eigenvalues --- 0.45916 0.46425 0.49085 0.49882 0.50443 Eigenvalues --- 0.51795 0.52326 0.52347 0.52582 0.68035 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 0.82191 -0.52314 0.06457 0.05642 0.05639 D35 D32 D39 D38 D33 1 -0.05368 -0.05156 0.05076 -0.05072 0.04991 RFO step: Lambda0=8.746759567D-11 Lambda=-1.22218333D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10384896 RMS(Int)= 0.02346038 Iteration 2 RMS(Cart)= 0.02328882 RMS(Int)= 0.00215479 Iteration 3 RMS(Cart)= 0.00217254 RMS(Int)= 0.00001212 Iteration 4 RMS(Cart)= 0.00000974 RMS(Int)= 0.00001075 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70245 0.00000 0.00000 0.00006 0.00006 2.70250 R2 2.06698 -0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07819 -0.00000 0.00000 -0.00014 -0.00014 2.07805 R4 2.07809 -0.00000 0.00000 -0.00006 -0.00006 2.07803 R5 2.58771 -0.00000 0.00000 -0.00028 -0.00028 2.58743 R6 2.65196 -0.00000 0.00000 0.00093 0.00092 2.65289 R7 2.65232 0.00000 0.00000 -0.00071 -0.00071 2.65160 R8 2.64571 -0.00000 0.00000 -0.00104 -0.00104 2.64467 R9 2.05462 0.00000 0.00000 0.00009 0.00009 2.05471 R10 2.64702 0.00000 0.00000 0.00150 0.00150 2.64852 R11 2.05992 0.00000 0.00000 0.00024 0.00024 2.06016 R12 2.87240 -0.00000 0.00000 -0.00152 -0.00152 2.87088 R13 2.65321 -0.00000 0.00000 -0.00077 -0.00077 2.65244 R14 2.86861 -0.00001 0.00000 -0.00339 -0.00339 2.86522 R15 2.08140 -0.00000 0.00000 -0.00074 -0.00074 2.08066 R16 2.75557 -0.00000 0.00000 0.00479 0.00480 2.76037 R17 2.75848 0.00000 0.00000 0.00063 0.00063 2.75912 R18 2.07623 0.00000 0.00000 -0.00038 -0.00038 2.07584 R19 2.45566 -0.00001 0.00000 -0.00371 -0.00371 2.45195 R20 2.69078 -0.00000 0.00000 -0.00051 -0.00051 2.69027 R21 2.69207 -0.00000 0.00000 0.00037 0.00037 2.69243 R22 2.61609 0.00000 0.00000 0.00047 0.00047 2.61655 R23 2.05659 0.00000 0.00000 -0.00012 -0.00012 2.05647 R24 2.66046 -0.00000 0.00000 -0.00036 -0.00036 2.66010 R25 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66215 -0.00000 0.00000 0.00012 0.00012 2.66228 R27 2.70329 0.00000 0.00000 0.00017 0.00017 2.70346 R28 2.61351 -0.00000 0.00000 -0.00033 -0.00033 2.61318 R29 2.05443 0.00000 0.00000 0.00000 0.00000 2.05443 R30 2.06089 -0.00000 0.00000 -0.00000 -0.00000 2.06089 R31 2.35425 -0.00000 0.00000 -0.00004 -0.00004 2.35421 R32 2.35429 -0.00000 0.00000 -0.00009 -0.00009 2.35420 R33 3.93199 -0.00000 0.00000 0.00206 0.00205 3.93404 R34 2.63549 0.00000 0.00000 0.00051 0.00051 2.63600 R35 2.06189 0.00000 0.00000 -0.00002 -0.00002 2.06187 R36 2.05958 -0.00000 0.00000 -0.00001 -0.00001 2.05958 R37 1.82780 -0.00000 0.00000 -0.00007 -0.00007 1.82773 R38 2.57015 -0.00000 0.00000 0.00492 0.00492 2.57507 R39 1.82661 0.00000 0.00000 0.00009 0.00009 1.82670 A1 1.84565 -0.00000 0.00000 -0.00011 -0.00011 1.84554 A2 1.93925 -0.00000 0.00000 0.00028 0.00028 1.93953 A3 1.93960 0.00000 0.00000 -0.00043 -0.00043 1.93917 A4 1.91204 -0.00000 0.00000 -0.00010 -0.00010 1.91194 A5 1.91194 0.00000 0.00000 0.00011 0.00011 1.91205 A6 1.91411 0.00000 0.00000 0.00024 0.00024 1.91436 A7 2.06137 0.00000 0.00000 0.00050 0.00050 2.06188 A8 2.17218 0.00000 0.00000 -0.00020 -0.00020 2.17199 A9 2.02525 -0.00000 0.00000 0.00003 0.00004 2.02528 A10 2.08574 0.00000 0.00000 0.00017 0.00017 2.08591 A11 2.08654 -0.00000 0.00000 -0.00017 -0.00017 2.08638 A12 2.11521 0.00000 0.00000 -0.00020 -0.00020 2.11501 A13 2.08143 0.00000 0.00000 0.00037 0.00036 2.08179 A14 2.12432 0.00000 0.00000 0.00040 0.00041 2.12473 A15 2.06999 0.00000 0.00000 -0.00251 -0.00252 2.06748 A16 2.08884 -0.00000 0.00000 0.00213 0.00212 2.09097 A17 2.11839 -0.00001 0.00000 0.00088 0.00084 2.11923 A18 2.05593 0.00000 0.00000 -0.00082 -0.00084 2.05509 A19 2.10887 0.00001 0.00000 -0.00006 -0.00010 2.10877 A20 1.96339 -0.00000 0.00000 0.00739 0.00739 1.97078 A21 1.87467 0.00000 0.00000 -0.00208 -0.00209 1.87258 A22 1.93013 -0.00000 0.00000 -0.00421 -0.00422 1.92591 A23 1.91307 0.00000 0.00000 -0.00051 -0.00051 1.91256 A24 1.89688 0.00000 0.00000 0.00019 0.00020 1.89707 A25 2.06760 0.00001 0.00000 0.00186 0.00187 2.06947 A26 1.93695 -0.00001 0.00000 0.00253 0.00256 1.93951 A27 1.85110 0.00001 0.00000 0.01007 0.01007 1.86118 A28 1.94310 -0.00000 0.00000 -0.00268 -0.00272 1.94038 A29 1.83824 -0.00001 0.00000 -0.00404 -0.00408 1.83416 A30 1.80142 -0.00000 0.00000 -0.00903 -0.00906 1.79236 A31 2.15305 0.00001 0.00000 0.00260 0.00260 2.15565 A32 2.09203 -0.00001 0.00000 -0.00240 -0.00240 2.08963 A33 2.03532 -0.00000 0.00000 -0.00015 -0.00015 2.03517 A34 2.12736 -0.00000 0.00000 -0.00007 -0.00007 2.12729 A35 2.08977 0.00000 0.00000 0.00047 0.00047 2.09024 A36 2.06605 -0.00000 0.00000 -0.00040 -0.00040 2.06565 A37 2.08863 -0.00000 0.00000 0.00012 0.00012 2.08875 A38 2.10811 0.00000 0.00000 -0.00005 -0.00005 2.10806 A39 2.08643 -0.00000 0.00000 -0.00006 -0.00006 2.08636 A40 2.09855 0.00000 0.00000 0.00002 0.00002 2.09857 A41 2.09207 0.00000 0.00000 0.00007 0.00007 2.09213 A42 2.09255 -0.00000 0.00000 -0.00009 -0.00009 2.09246 A43 2.08266 -0.00000 0.00000 -0.00020 -0.00020 2.08246 A44 2.08955 0.00000 0.00000 0.00008 0.00008 2.08963 A45 2.11096 0.00000 0.00000 0.00012 0.00012 2.11108 A46 2.13383 0.00000 0.00000 0.00028 0.00028 2.13412 A47 2.07241 -0.00000 0.00000 -0.00022 -0.00022 2.07219 A48 2.07694 -0.00000 0.00000 -0.00006 -0.00006 2.07688 A49 2.07782 -0.00000 0.00000 -0.00008 -0.00008 2.07774 A50 2.07847 0.00000 0.00000 -0.00003 -0.00003 2.07844 A51 2.12689 0.00000 0.00000 0.00011 0.00011 2.12700 A52 2.11949 -0.00000 0.00000 0.00078 0.00079 2.12029 A53 2.08674 0.00000 0.00000 -0.00098 -0.00099 2.08576 A54 2.07695 0.00000 0.00000 0.00020 0.00019 2.07714 A55 2.09431 0.00000 0.00000 -0.00035 -0.00035 2.09395 A56 2.07844 -0.00000 0.00000 0.00031 0.00031 2.07875 A57 2.11042 -0.00000 0.00000 0.00006 0.00005 2.11047 A58 1.88329 0.00000 0.00000 -0.00017 -0.00017 1.88312 A59 1.62319 0.00000 0.00000 -0.00248 -0.00248 1.62071 A60 1.81824 -0.00000 0.00000 0.00432 0.00432 1.82257 A61 3.14821 0.00002 0.00000 0.01177 0.01178 3.15999 A62 3.13181 -0.00002 0.00000 -0.00979 -0.00980 3.12201 D1 -3.14014 0.00000 0.00000 -0.00417 -0.00417 3.13887 D2 -1.06687 0.00000 0.00000 -0.00421 -0.00421 -1.07108 D3 1.06969 0.00000 0.00000 -0.00401 -0.00401 1.06568 D4 -0.00020 -0.00000 0.00000 0.00798 0.00798 0.00778 D5 3.13568 -0.00000 0.00000 0.00995 0.00995 -3.13756 D6 3.14114 -0.00000 0.00000 0.00031 0.00031 3.14146 D7 -0.00007 -0.00000 0.00000 -0.00018 -0.00018 -0.00024 D8 0.00546 -0.00000 0.00000 -0.00172 -0.00172 0.00374 D9 -3.13575 -0.00000 0.00000 -0.00221 -0.00221 -3.13796 D10 -3.13758 0.00000 0.00000 -0.00178 -0.00178 -3.13936 D11 -0.00280 -0.00000 0.00000 0.00129 0.00129 -0.00151 D12 -0.00141 0.00000 0.00000 0.00009 0.00009 -0.00132 D13 3.13337 -0.00000 0.00000 0.00315 0.00316 3.13652 D14 -0.00234 0.00000 0.00000 0.00164 0.00164 -0.00070 D15 -3.13513 -0.00000 0.00000 -0.00112 -0.00112 -3.13625 D16 3.13888 -0.00000 0.00000 0.00212 0.00212 3.14100 D17 0.00609 -0.00000 0.00000 -0.00064 -0.00064 0.00545 D18 3.13694 0.00000 0.00000 0.01535 0.01535 -3.13089 D19 -0.00475 0.00000 0.00000 0.00011 0.00011 -0.00464 D20 -0.01354 0.00000 0.00000 0.01812 0.01812 0.00458 D21 3.12795 0.00000 0.00000 0.00287 0.00288 3.13082 D22 -1.17981 0.00000 0.00000 0.13489 0.13489 -1.04492 D23 2.99673 0.00000 0.00000 0.13240 0.13240 3.12914 D24 0.94477 0.00000 0.00000 0.13726 0.13725 1.08203 D25 1.96189 0.00001 0.00000 0.15059 0.15060 2.11249 D26 -0.14475 0.00001 0.00000 0.14810 0.14811 0.00336 D27 -2.19671 0.00001 0.00000 0.15297 0.15296 -2.04375 D28 0.00892 -0.00000 0.00000 -0.00179 -0.00179 0.00712 D29 -3.13167 0.00000 0.00000 -0.00318 -0.00318 -3.13485 D30 -3.13278 -0.00000 0.00000 -0.01694 -0.01694 3.13347 D31 0.00982 -0.00000 0.00000 -0.01833 -0.01832 -0.00850 D32 -3.08779 0.00000 0.00000 0.01936 0.01935 -3.06844 D33 0.91563 0.00000 0.00000 0.01892 0.01893 0.93457 D34 -1.02895 0.00000 0.00000 0.02300 0.02301 -1.00594 D35 -1.00336 0.00000 0.00000 0.02114 0.02113 -0.98223 D36 3.00006 0.00000 0.00000 0.02070 0.02071 3.02078 D37 1.05548 0.00000 0.00000 0.02478 0.02479 1.08027 D38 1.05202 0.00001 0.00000 0.01964 0.01962 1.07165 D39 -1.22774 0.00000 0.00000 0.01920 0.01920 -1.20854 D40 3.11087 0.00000 0.00000 0.02328 0.02328 3.13414 D41 0.93656 -0.00001 0.00000 0.00029 0.00029 0.93685 D42 3.09986 -0.00001 0.00000 0.00692 0.00691 3.10677 D43 0.51673 -0.00001 0.00000 -0.02987 -0.02988 0.48685 D44 -2.70769 -0.00001 0.00000 -0.02931 -0.02932 -2.73700 D45 2.79371 -0.00001 0.00000 -0.02707 -0.02707 2.76664 D46 -0.43071 -0.00001 0.00000 -0.02650 -0.02650 -0.45721 D47 -1.54886 -0.00002 0.00000 -0.04088 -0.04088 -1.58974 D48 1.50991 -0.00002 0.00000 -0.04032 -0.04031 1.46959 D49 0.60718 -0.00001 0.00000 0.37700 0.37698 0.98416 D50 2.81431 0.00000 0.00000 0.38323 0.38317 -3.08571 D51 -1.43192 -0.00001 0.00000 0.37175 0.37183 -1.06008 D52 3.05632 -0.00000 0.00000 -0.00030 -0.00030 3.05602 D53 -0.08920 -0.00000 0.00000 -0.00203 -0.00203 -0.09123 D54 -0.00494 -0.00000 0.00000 -0.00074 -0.00074 -0.00568 D55 3.13272 -0.00000 0.00000 -0.00247 -0.00247 3.13025 D56 -3.06016 0.00000 0.00000 0.00174 0.00174 -3.05843 D57 0.08447 0.00000 0.00000 -0.00030 -0.00030 0.08417 D58 0.00407 0.00000 0.00000 0.00240 0.00240 0.00647 D59 -3.13449 0.00000 0.00000 0.00036 0.00036 -3.13413 D60 0.00265 -0.00000 0.00000 -0.00128 -0.00128 0.00137 D61 3.13875 -0.00000 0.00000 -0.00191 -0.00191 3.13684 D62 -3.13506 -0.00000 0.00000 0.00042 0.00042 -3.13464 D63 0.00104 -0.00000 0.00000 -0.00021 -0.00021 0.00083 D64 0.00074 0.00000 0.00000 0.00177 0.00177 0.00251 D65 3.13618 0.00000 0.00000 0.00155 0.00155 3.13773 D66 -3.13543 0.00000 0.00000 0.00239 0.00239 -3.13304 D67 0.00001 0.00000 0.00000 0.00217 0.00217 0.00219 D68 -0.00160 -0.00000 0.00000 -0.00017 -0.00017 -0.00177 D69 3.13386 -0.00000 0.00000 0.00018 0.00018 3.13404 D70 -3.13704 -0.00000 0.00000 0.00004 0.00004 -3.13699 D71 -0.00157 -0.00000 0.00000 0.00039 0.00039 -0.00118 D72 -3.14051 -0.00000 0.00000 -0.00446 -0.00446 3.13822 D73 0.00226 -0.00000 0.00000 -0.00447 -0.00447 -0.00220 D74 -0.00505 -0.00000 0.00000 -0.00467 -0.00467 -0.00972 D75 3.13773 -0.00000 0.00000 -0.00468 -0.00468 3.13305 D76 -0.00091 -0.00000 0.00000 -0.00197 -0.00197 -0.00288 D77 3.13764 0.00000 0.00000 0.00008 0.00008 3.13771 D78 -3.13629 -0.00000 0.00000 -0.00232 -0.00232 -3.13862 D79 0.00225 0.00000 0.00000 -0.00028 -0.00028 0.00197 D80 -2.11925 0.00001 0.00000 -0.00483 -0.00483 -2.12409 D81 -0.00595 -0.00000 0.00000 0.00171 0.00171 -0.00424 D82 -3.14060 0.00000 0.00000 -0.00142 -0.00142 3.14117 D83 3.13464 -0.00000 0.00000 0.00309 0.00309 3.13773 D84 -0.00001 -0.00000 0.00000 -0.00004 -0.00004 -0.00005 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.823827 0.001800 NO RMS Displacement 0.117304 0.001200 NO Predicted change in Energy=-3.568096D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.969665 -1.017955 -0.648639 2 8 0 -6.275833 -0.273095 0.355838 3 6 0 -4.938777 -0.038204 0.177390 4 6 0 -4.197669 -0.471893 -0.933223 5 6 0 -2.832529 -0.173635 -1.010933 6 6 0 -2.177913 0.551407 -0.005899 7 6 0 -0.698602 0.883028 -0.104158 8 6 0 0.178565 -0.350674 -0.190447 9 6 0 1.628336 -0.177709 -0.195749 10 6 0 2.291080 0.920672 0.421543 11 6 0 3.672012 1.000874 0.482939 12 6 0 4.455358 -0.025161 -0.078438 13 6 0 3.839047 -1.127496 -0.702764 14 6 0 2.458691 -1.191010 -0.755847 15 1 0 1.987129 -2.044865 -1.243609 16 1 0 4.452154 -1.911722 -1.139797 17 7 0 5.882541 0.055802 -0.021536 18 8 0 6.560813 -0.862602 -0.520016 19 8 0 6.411841 1.041718 0.526004 20 1 0 4.159554 1.850207 0.954890 21 1 0 1.706605 1.728995 0.856580 22 1 0 -0.145328 -1.010430 -1.006838 23 1 0 -0.432852 1.462715 0.793407 24 6 0 -2.939793 0.980587 1.092040 25 6 0 -4.300916 0.692130 1.191603 26 1 0 -4.883707 1.029624 2.048513 27 1 0 -2.460516 1.552675 1.887968 28 1 0 -2.275141 -0.514642 -1.883596 29 1 0 -4.665128 -1.036616 -1.736222 30 1 0 -8.005697 -1.086526 -0.304651 31 1 0 -6.937520 -0.500853 -1.618594 32 1 0 -6.549066 -2.028556 -0.753537 33 8 0 -0.442689 1.722078 -1.272156 34 1 0 -1.030058 2.488834 -1.221713 35 1 0 -0.073115 -1.060106 0.866392 36 8 0 -0.309905 -1.827533 1.967236 37 1 0 -1.262789 -1.988921 1.947849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430103 0.000000 3 C 2.401404 1.369210 0.000000 4 C 2.839566 2.453561 1.403848 0.000000 5 C 4.237927 3.705981 2.422134 1.399501 0.000000 6 C 5.083001 4.195665 2.829065 2.446730 1.401536 7 C 6.575441 5.714343 4.348220 3.842737 2.548023 8 C 7.193913 6.477939 5.140052 4.440476 3.125896 9 C 8.650823 7.923966 6.579185 5.879859 4.534739 10 C 9.521815 8.649936 7.297253 6.773366 5.431470 11 C 10.890428 10.029894 8.678637 8.130587 6.776443 12 C 11.482243 10.742836 9.397627 8.706613 7.348802 13 C 10.809402 10.205951 8.888837 8.066705 6.746462 14 C 9.430553 8.852702 7.544696 6.697442 5.394176 15 H 9.035081 8.600810 7.349429 6.389234 5.175398 16 H 11.467258 10.954986 9.666160 8.771272 7.490271 17 N 12.912219 12.168674 10.823554 10.135100 8.774052 18 O 13.531981 12.879989 11.550177 10.773501 9.431360 19 O 13.589950 12.756754 11.407204 10.815825 9.449743 20 H 11.604187 10.666048 9.324711 8.876953 7.539869 21 H 9.224374 8.244903 6.909804 6.550401 5.264156 22 H 6.833735 6.323261 5.032372 4.088631 2.814479 23 H 7.138847 6.111050 4.789112 4.571411 3.419318 24 C 4.823277 3.639076 2.422903 2.791709 2.401298 25 C 3.665120 2.351693 1.403169 2.424973 2.785116 26 H 3.977239 2.549557 2.155085 3.408218 3.874967 27 H 5.777105 4.498612 3.405694 3.882743 3.394432 28 H 4.880266 4.591181 3.401414 2.145029 1.090187 29 H 2.548347 2.748463 2.175689 1.087308 2.151558 30 H 1.093797 2.022460 3.276788 3.908191 5.300365 31 H 1.099655 2.094776 2.726642 2.824422 4.162605 32 H 1.099645 2.094519 2.724180 2.825696 4.161686 33 O 7.106193 6.376257 5.041288 4.362139 3.061585 34 H 6.921337 6.134743 4.860194 4.345444 3.222122 35 H 7.061125 6.273258 5.019330 4.538343 3.453194 36 O 7.200738 6.372220 5.275577 5.036381 4.238928 37 H 6.344521 5.532555 4.522467 4.383545 3.809690 6 7 8 9 10 6 C 0.000000 7 C 1.519206 0.000000 8 C 2.529979 1.516209 0.000000 9 C 3.880101 2.558944 1.460062 0.000000 10 C 4.504549 3.035783 2.540389 1.423629 0.000000 11 C 5.887496 4.411444 3.805826 2.454850 1.384621 12 C 6.658677 5.233429 4.290625 2.833564 2.414265 13 C 6.285551 4.999080 3.776910 2.458944 2.802723 14 C 5.009645 3.833384 2.494959 1.424773 2.423539 15 H 5.061633 4.133286 2.692645 2.170948 3.414604 16 H 7.163136 5.950922 4.647763 3.445574 3.889791 17 N 8.075691 6.633443 5.720935 4.264169 3.720605 18 O 8.867304 7.477919 6.411223 4.990347 4.721993 19 O 8.620162 7.140076 6.426958 4.988973 4.123861 20 H 6.540144 5.065441 4.690837 3.441435 2.153993 21 H 4.149706 2.724646 2.784995 2.179230 1.088235 22 H 2.751838 2.169361 1.098489 2.120654 3.421332 23 H 2.124761 1.101037 2.151785 2.813879 2.802124 24 C 1.403612 2.542311 3.625078 4.885474 5.274011 25 C 2.441506 3.833027 4.802421 6.151210 6.640756 26 H 3.430833 4.708565 5.704801 6.992930 7.357749 27 H 2.160818 2.742505 3.860996 4.904571 5.012733 28 H 2.161403 2.757782 2.985685 4.266086 5.312643 29 H 3.420830 4.699148 5.130429 6.535937 7.541602 30 H 6.060952 7.570533 8.218069 9.677417 10.515694 31 H 5.134384 6.567552 7.259533 8.689235 9.557717 32 H 5.130512 6.567111 6.956535 8.402777 9.392920 33 O 2.446402 1.460725 2.419164 3.009483 3.314267 34 H 2.559179 1.984290 3.253780 3.902578 4.023604 35 H 2.790706 2.260304 1.297515 2.191280 3.116215 36 O 3.611381 3.433497 2.659946 3.340240 4.087410 37 H 3.332844 3.574511 3.055104 4.029157 4.839972 11 12 13 14 15 11 C 0.000000 12 C 1.407666 0.000000 13 C 2.442080 1.408817 0.000000 14 C 2.794834 2.409308 1.382835 0.000000 15 H 3.885399 3.395436 2.136277 1.090573 0.000000 16 H 3.424195 2.164627 1.087156 2.154237 2.470800 17 N 2.456439 1.430609 2.457668 3.717055 4.591350 18 O 3.581011 2.308515 2.740726 4.121999 4.779113 19 O 2.740472 2.308984 3.582545 4.717585 5.677728 20 H 1.087106 2.161543 3.423048 3.881824 4.972365 21 H 2.128989 3.392192 3.890811 3.419355 4.327991 22 H 4.564742 4.795727 3.997676 2.622313 2.381909 23 H 4.142414 5.183482 5.215059 4.219415 4.723225 24 C 6.639833 7.554457 7.322432 6.105257 6.235638 25 C 8.010312 8.876927 8.553283 7.282243 7.277424 26 H 8.697826 9.636110 9.397293 8.167402 8.215773 27 H 6.315575 7.361089 7.319816 6.222232 6.521550 28 H 6.577683 6.985543 6.257256 4.913091 4.573632 29 H 8.864759 9.324943 8.567222 7.192620 6.746241 30 H 11.888920 12.508220 11.851504 10.474632 10.082491 31 H 10.919423 11.506348 10.833551 9.460943 9.064985 32 H 10.732044 11.205655 10.427243 9.046612 8.550267 33 O 4.531143 5.335604 5.174703 4.143750 4.482710 34 H 5.218173 6.141420 6.087310 5.092117 5.445946 35 H 4.291929 4.740347 4.215662 3.009791 3.109093 36 O 5.104771 5.490088 4.983247 3.935158 3.953874 37 H 5.952907 6.376473 5.813479 4.668624 4.555272 16 17 18 19 20 16 H 0.000000 17 N 2.677249 0.000000 18 O 2.435411 1.245794 0.000000 19 O 3.916385 1.245788 2.177794 0.000000 20 H 4.315720 2.672448 3.911615 2.431131 0.000000 21 H 4.977789 4.583569 5.672278 4.766643 2.457909 22 H 4.686881 6.200232 6.725413 7.039701 5.528438 23 H 6.243988 6.521328 7.486223 6.862840 4.611553 24 C 8.245450 8.940294 9.811096 9.368949 7.153725 25 C 9.425057 10.275184 11.105133 10.739106 8.542641 26 H 10.294423 11.006612 11.880863 11.397701 9.146033 27 H 8.303880 8.688695 9.644498 8.990814 6.692121 28 H 6.910975 8.386921 8.947319 9.148338 7.419893 29 H 9.178582 10.741827 11.292972 11.495059 9.666998 30 H 12.513052 13.938013 14.569823 14.597425 12.577924 31 H 11.486709 12.931141 13.547795 13.608243 11.631653 32 H 11.008619 12.626370 13.163697 13.380916 11.516860 33 O 6.097665 6.659508 7.503021 7.119048 5.114371 34 H 7.030381 7.425907 8.327415 7.780137 5.663702 35 H 5.022759 6.124010 6.780129 6.825554 5.137435 36 O 5.686647 6.771156 7.370501 7.449270 5.875941 37 H 6.496160 7.688635 8.280562 8.372955 6.717639 21 22 23 24 25 21 H 0.000000 22 H 3.795581 0.000000 23 H 2.156889 3.072458 0.000000 24 C 4.712173 4.022248 2.570289 0.000000 25 C 6.105541 5.000076 3.964124 1.394910 0.000000 26 H 6.733649 5.995767 4.644671 2.167036 1.089882 27 H 4.296480 4.506607 2.305987 1.091097 2.147681 28 H 5.328863 2.355974 3.803987 3.395863 3.875166 29 H 7.414190 4.578349 5.527915 3.878783 3.419557 30 H 10.178626 7.892037 8.065503 5.646865 4.373534 31 H 9.263887 6.838698 7.209997 5.052131 4.033869 32 H 9.212370 6.489114 7.210415 5.048559 4.029874 33 O 3.025067 2.761416 2.081806 3.517778 4.692208 34 H 3.519372 3.615767 2.338863 3.357879 4.444181 35 H 3.308563 1.875280 2.549385 3.526073 4.588071 36 O 4.236598 3.088667 3.495529 3.945608 4.783145 37 H 4.881708 3.307013 3.733005 3.516067 4.121911 26 27 28 29 30 26 H 0.000000 27 H 2.484192 0.000000 28 H 4.964963 4.304981 0.000000 29 H 4.317562 4.969859 2.450758 0.000000 30 H 4.445480 6.520889 5.971548 3.634733 0.000000 31 H 4.473051 6.046199 4.669924 2.337658 1.791776 32 H 4.469605 6.043096 4.672837 2.344960 1.791840 33 O 5.588289 3.753226 2.955446 5.065052 8.125480 34 H 5.260634 3.548622 3.318010 5.089916 7.892004 35 H 5.376446 3.683738 3.564953 5.278327 8.018597 36 O 5.393479 4.007146 4.518269 5.771406 8.058274 37 H 4.715166 3.739123 4.228277 5.104427 7.166231 31 32 33 34 35 31 H 0.000000 32 H 1.798081 0.000000 33 O 6.873448 7.184989 0.000000 34 H 6.632786 7.147409 0.967193 0.000000 35 H 7.321747 6.745369 3.528530 4.227399 0.000000 36 O 7.651375 6.809563 4.807394 5.414707 1.362671 37 H 6.865598 5.936647 4.981216 5.490954 1.856763 36 37 36 O 0.000000 37 H 0.966649 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.978250 -1.005900 -0.466781 2 8 0 -6.274908 -0.078739 0.364408 3 6 0 -4.933351 0.091639 0.150096 4 6 0 -4.196177 -0.577032 -0.839976 5 6 0 -2.825773 -0.324072 -0.968847 6 6 0 -2.161990 0.584473 -0.133240 7 6 0 -0.676780 0.863879 -0.288389 8 6 0 0.178962 -0.374761 -0.108482 9 6 0 1.631546 -0.230529 -0.139742 10 6 0 2.311303 0.961725 0.238651 11 6 0 3.693210 1.030354 0.291542 12 6 0 4.460390 -0.103168 -0.037220 13 6 0 3.827014 -1.301523 -0.421338 14 6 0 2.445947 -1.352105 -0.469589 15 1 0 1.961179 -2.281302 -0.771156 16 1 0 4.427790 -2.169806 -0.680301 17 7 0 5.888569 -0.035495 0.011441 18 8 0 6.552361 -1.048897 -0.279074 19 8 0 6.433172 1.034387 0.344229 20 1 0 4.193928 1.951559 0.578706 21 1 0 1.739582 1.852681 0.490818 22 1 0 -0.153649 -1.185405 -0.770981 23 1 0 -0.403978 1.614186 0.469832 24 6 0 -2.919968 1.246424 0.845237 25 6 0 -4.286258 1.007554 0.993454 26 1 0 -4.865962 1.526468 1.756680 27 1 0 -2.433462 1.964524 1.507156 28 1 0 -2.271476 -0.849302 -1.746920 29 1 0 -4.670714 -1.289605 -1.510268 30 1 0 -8.016484 -0.983945 -0.123299 31 1 0 -6.933773 -0.703911 -1.523220 32 1 0 -6.575039 -2.022824 -0.354942 33 8 0 -0.402266 1.435511 -1.604291 34 1 0 -0.976303 2.205361 -1.719515 35 1 0 -0.088674 -0.843005 1.071630 36 8 0 -0.342586 -1.358982 2.307011 37 1 0 -1.298076 -1.505209 2.315174 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0560605 0.0962987 0.0951089 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.5408647841 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.27D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.57D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999737 -0.022914 0.000173 -0.000590 Ang= -2.63 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25596723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2765 630. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 975. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1871 1126. Error on total polarization charges = 0.02711 SCF Done: E(RB3LYP) = -1012.24851734 A.U. after 17 cycles NFock= 17 Conv=0.31D-08 -V/T= 2.0062 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 0.000008241 0.000017545 0.000003163 2 8 0.000009868 -0.000020124 0.000030573 3 6 -0.000047275 -0.000045663 -0.000040104 4 6 -0.000145947 -0.000006297 0.000074667 5 6 -0.000064801 0.000235514 0.000029260 6 6 -0.000124052 -0.000381026 -0.000699330 7 6 0.000032832 -0.000026727 0.000207787 8 6 0.000000424 -0.000049640 0.000072723 9 6 0.000116267 0.000152663 -0.000104691 10 6 -0.000062944 -0.000011454 0.000073839 11 6 0.000025273 -0.000008568 -0.000002495 12 6 -0.000071155 -0.000004331 -0.000014795 13 6 0.000037241 0.000040277 -0.000006110 14 6 -0.000054144 -0.000004177 0.000023295 15 1 0.000009538 0.000007962 -0.000013844 16 1 -0.000008519 0.000009949 -0.000001937 17 7 0.000099576 0.000011049 -0.000017354 18 8 -0.000015305 0.000066593 -0.000007498 19 8 -0.000030352 -0.000047052 0.000005005 20 1 -0.000009107 -0.000010809 0.000025905 21 1 -0.000015398 -0.000009736 -0.000006198 22 1 0.000206417 -0.000067895 0.000074493 23 1 0.000056233 0.000229876 0.000027098 24 6 -0.000076225 0.000091684 0.000133496 25 6 0.000121351 0.000029633 0.000029361 26 1 0.000005645 -0.000005845 -0.000007796 27 1 -0.000031140 0.000008882 0.000053923 28 1 -0.000123765 0.000128652 0.000023358 29 1 0.000000878 0.000029755 0.000005139 30 1 0.000001963 0.000000412 -0.000006922 31 1 0.000011581 0.000008145 -0.000015577 32 1 -0.000000629 -0.000012214 -0.000018994 33 8 0.000136444 -0.000123493 0.000046270 34 1 -0.000070455 -0.000020318 -0.000014810 35 1 0.000081529 -0.000160454 -0.000142944 36 8 -0.000028965 -0.000260032 -0.000020536 37 1 0.000018877 0.000207267 0.000202584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000699330 RMS 0.000109524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818200 RMS 0.000142235 Search for a saddle point. Step number 84 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 33 46 70 76 77 83 84 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06039 0.00046 0.00149 0.00336 0.00356 Eigenvalues --- 0.00388 0.00598 0.00604 0.01363 0.01458 Eigenvalues --- 0.01705 0.01716 0.01775 0.01802 0.01835 Eigenvalues --- 0.01994 0.02038 0.02083 0.02152 0.02263 Eigenvalues --- 0.02295 0.02401 0.02431 0.02485 0.02741 Eigenvalues --- 0.02794 0.02811 0.02863 0.03217 0.04053 Eigenvalues --- 0.04347 0.04821 0.05430 0.06439 0.06531 Eigenvalues --- 0.07644 0.07853 0.08309 0.08406 0.09619 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11402 Eigenvalues --- 0.11735 0.11756 0.12351 0.12454 0.12555 Eigenvalues --- 0.12839 0.15223 0.16146 0.17064 0.17319 Eigenvalues --- 0.17816 0.18082 0.18167 0.18418 0.18849 Eigenvalues --- 0.19429 0.19810 0.21091 0.21790 0.21922 Eigenvalues --- 0.22160 0.24177 0.25587 0.27990 0.29328 Eigenvalues --- 0.32075 0.32678 0.33001 0.33155 0.33931 Eigenvalues --- 0.34087 0.34294 0.34549 0.35489 0.35680 Eigenvalues --- 0.35738 0.35853 0.36105 0.36482 0.36520 Eigenvalues --- 0.36713 0.36786 0.37436 0.39411 0.40384 Eigenvalues --- 0.41148 0.41963 0.44202 0.44869 0.45248 Eigenvalues --- 0.45913 0.46425 0.49085 0.49881 0.50425 Eigenvalues --- 0.51796 0.52326 0.52347 0.52582 0.68035 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 0.82219 -0.52273 0.06499 0.05684 0.05629 D35 D39 D33 D32 D38 1 -0.05275 0.05196 0.05089 -0.05050 -0.04943 RFO step: Lambda0=3.673538755D-07 Lambda=-2.43150849D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08125377 RMS(Int)= 0.00724417 Iteration 2 RMS(Cart)= 0.00750781 RMS(Int)= 0.00020636 Iteration 3 RMS(Cart)= 0.00020562 RMS(Int)= 0.00000481 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70250 0.00000 0.00000 -0.00004 -0.00004 2.70246 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06697 R3 2.07805 0.00002 0.00000 0.00011 0.00011 2.07816 R4 2.07803 0.00001 0.00000 0.00006 0.00006 2.07809 R5 2.58743 -0.00003 0.00000 0.00019 0.00019 2.58763 R6 2.65289 -0.00008 0.00000 -0.00078 -0.00079 2.65210 R7 2.65160 -0.00001 0.00000 0.00060 0.00059 2.65220 R8 2.64467 0.00014 0.00000 0.00092 0.00092 2.64559 R9 2.05471 -0.00002 0.00000 -0.00008 -0.00008 2.05463 R10 2.64852 -0.00006 0.00000 -0.00126 -0.00125 2.64726 R11 2.06016 -0.00012 0.00000 -0.00022 -0.00022 2.05993 R12 2.87088 0.00040 0.00000 0.00127 0.00127 2.87215 R13 2.65244 0.00023 0.00000 0.00081 0.00081 2.65326 R14 2.86522 0.00028 0.00000 0.00259 0.00259 2.86781 R15 2.08066 0.00009 0.00000 0.00059 0.00059 2.08125 R16 2.76037 -0.00016 0.00000 -0.00335 -0.00335 2.75702 R17 2.75912 0.00004 0.00000 -0.00026 -0.00026 2.75886 R18 2.07584 -0.00008 0.00000 0.00031 0.00031 2.07615 R19 2.45195 0.00014 0.00000 0.00355 0.00355 2.45550 R20 2.69027 -0.00004 0.00000 0.00036 0.00036 2.69063 R21 2.69243 -0.00003 0.00000 -0.00033 -0.00033 2.69210 R22 2.61655 -0.00002 0.00000 -0.00035 -0.00035 2.61621 R23 2.05647 -0.00000 0.00000 0.00006 0.00006 2.05653 R24 2.66010 -0.00002 0.00000 0.00024 0.00024 2.66035 R25 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66228 0.00000 0.00000 -0.00013 -0.00013 2.66215 R27 2.70346 0.00005 0.00000 -0.00004 -0.00004 2.70342 R28 2.61318 0.00005 0.00000 0.00029 0.00029 2.61347 R29 2.05443 -0.00001 0.00000 -0.00001 -0.00001 2.05442 R30 2.06089 -0.00000 0.00000 -0.00000 -0.00000 2.06088 R31 2.35421 -0.00005 0.00000 -0.00001 -0.00001 2.35420 R32 2.35420 -0.00005 0.00000 0.00003 0.00003 2.35422 R33 3.93404 0.00009 0.00000 -0.00174 -0.00174 3.93230 R34 2.63600 -0.00010 0.00000 -0.00051 -0.00051 2.63549 R35 2.06187 0.00003 0.00000 0.00001 0.00001 2.06188 R36 2.05958 -0.00001 0.00000 0.00000 0.00000 2.05958 R37 1.82773 0.00002 0.00000 0.00006 0.00006 1.82779 R38 2.57507 0.00018 0.00000 -0.00414 -0.00414 2.57094 R39 1.82670 -0.00006 0.00000 -0.00009 -0.00009 1.82662 A1 1.84554 0.00000 0.00000 0.00010 0.00010 1.84564 A2 1.93953 -0.00001 0.00000 -0.00023 -0.00023 1.93930 A3 1.93917 0.00002 0.00000 0.00035 0.00035 1.93952 A4 1.91194 0.00000 0.00000 0.00009 0.00009 1.91203 A5 1.91205 -0.00000 0.00000 -0.00008 -0.00008 1.91197 A6 1.91436 -0.00001 0.00000 -0.00021 -0.00021 1.91415 A7 2.06188 -0.00009 0.00000 -0.00044 -0.00044 2.06144 A8 2.17199 -0.00002 0.00000 0.00017 0.00017 2.17216 A9 2.02528 0.00006 0.00000 0.00000 0.00000 2.02528 A10 2.08591 -0.00004 0.00000 -0.00018 -0.00018 2.08573 A11 2.08638 0.00006 0.00000 0.00018 0.00018 2.08656 A12 2.11501 -0.00003 0.00000 0.00016 0.00016 2.11518 A13 2.08179 -0.00002 0.00000 -0.00034 -0.00034 2.08145 A14 2.12473 0.00002 0.00000 -0.00029 -0.00028 2.12444 A15 2.06748 -0.00006 0.00000 0.00183 0.00183 2.06930 A16 2.09097 0.00003 0.00000 -0.00156 -0.00156 2.08941 A17 2.11923 0.00074 0.00000 0.00010 0.00008 2.11931 A18 2.05509 -0.00014 0.00000 0.00053 0.00052 2.05561 A19 2.10877 -0.00060 0.00000 -0.00050 -0.00051 2.10825 A20 1.97078 0.00082 0.00000 -0.00416 -0.00416 1.96662 A21 1.87258 -0.00018 0.00000 0.00150 0.00149 1.87407 A22 1.92591 -0.00028 0.00000 0.00267 0.00267 1.92858 A23 1.91256 -0.00019 0.00000 0.00040 0.00040 1.91296 A24 1.89707 -0.00031 0.00000 -0.00071 -0.00071 1.89637 A25 2.06947 -0.00051 0.00000 -0.00228 -0.00228 2.06719 A26 1.93951 0.00021 0.00000 -0.00195 -0.00193 1.93757 A27 1.86118 0.00029 0.00000 -0.00528 -0.00528 1.85589 A28 1.94038 0.00011 0.00000 0.00184 0.00181 1.94219 A29 1.83416 0.00005 0.00000 0.00235 0.00233 1.83649 A30 1.79236 -0.00008 0.00000 0.00660 0.00659 1.79895 A31 2.15565 -0.00024 0.00000 -0.00207 -0.00207 2.15358 A32 2.08963 0.00020 0.00000 0.00192 0.00192 2.09155 A33 2.03517 0.00004 0.00000 0.00013 0.00013 2.03530 A34 2.12729 0.00001 0.00000 0.00006 0.00006 2.12735 A35 2.09024 -0.00002 0.00000 -0.00035 -0.00035 2.08989 A36 2.06565 0.00002 0.00000 0.00029 0.00029 2.06594 A37 2.08875 -0.00001 0.00000 -0.00010 -0.00010 2.08864 A38 2.10806 -0.00000 0.00000 0.00003 0.00003 2.10809 A39 2.08636 0.00001 0.00000 0.00007 0.00007 2.08644 A40 2.09857 0.00000 0.00000 0.00000 0.00000 2.09857 A41 2.09213 -0.00004 0.00000 -0.00010 -0.00010 2.09204 A42 2.09246 0.00004 0.00000 0.00010 0.00010 2.09256 A43 2.08246 0.00001 0.00000 0.00015 0.00015 2.08261 A44 2.08963 -0.00000 0.00000 -0.00005 -0.00005 2.08958 A45 2.11108 -0.00001 0.00000 -0.00010 -0.00010 2.11098 A46 2.13412 -0.00005 0.00000 -0.00023 -0.00023 2.13389 A47 2.07219 0.00003 0.00000 0.00020 0.00020 2.07239 A48 2.07688 0.00002 0.00000 0.00003 0.00003 2.07691 A49 2.07774 0.00003 0.00000 0.00009 0.00009 2.07783 A50 2.07844 -0.00003 0.00000 -0.00002 -0.00002 2.07842 A51 2.12700 -0.00000 0.00000 -0.00006 -0.00006 2.12694 A52 2.12029 0.00009 0.00000 -0.00054 -0.00053 2.11975 A53 2.08576 0.00001 0.00000 0.00080 0.00080 2.08656 A54 2.07714 -0.00010 0.00000 -0.00026 -0.00026 2.07688 A55 2.09395 0.00001 0.00000 0.00028 0.00028 2.09423 A56 2.07875 -0.00001 0.00000 -0.00024 -0.00025 2.07851 A57 2.11047 -0.00001 0.00000 -0.00004 -0.00005 2.11043 A58 1.88312 -0.00002 0.00000 0.00009 0.00008 1.88320 A59 1.62071 0.00001 0.00000 0.00359 0.00359 1.62430 A60 1.82257 0.00012 0.00000 -0.00138 -0.00138 1.82119 A61 3.15999 0.00015 0.00000 -0.00596 -0.00596 3.15404 A62 3.12201 0.00022 0.00000 0.00731 0.00731 3.12932 D1 3.13887 0.00001 0.00000 0.00374 0.00374 -3.14057 D2 -1.07108 0.00001 0.00000 0.00378 0.00378 -1.06730 D3 1.06568 -0.00000 0.00000 0.00360 0.00360 1.06928 D4 0.00778 -0.00001 0.00000 -0.00688 -0.00688 0.00090 D5 -3.13756 -0.00004 0.00000 -0.00844 -0.00844 3.13718 D6 3.14146 -0.00000 0.00000 -0.00012 -0.00012 3.14133 D7 -0.00024 0.00002 0.00000 0.00051 0.00051 0.00026 D8 0.00374 0.00003 0.00000 0.00149 0.00149 0.00522 D9 -3.13796 0.00005 0.00000 0.00212 0.00212 -3.13584 D10 -3.13936 0.00001 0.00000 0.00121 0.00121 -3.13815 D11 -0.00151 0.00000 0.00000 -0.00122 -0.00122 -0.00274 D12 -0.00132 -0.00001 0.00000 -0.00026 -0.00026 -0.00159 D13 3.13652 -0.00003 0.00000 -0.00270 -0.00270 3.13382 D14 -0.00070 0.00001 0.00000 -0.00098 -0.00099 -0.00169 D15 -3.13625 0.00006 0.00000 0.00149 0.00149 -3.13475 D16 3.14100 -0.00001 0.00000 -0.00160 -0.00160 3.13939 D17 0.00545 0.00004 0.00000 0.00087 0.00088 0.00633 D18 -3.13089 0.00004 0.00000 -0.01045 -0.01045 -3.14135 D19 -0.00464 -0.00005 0.00000 -0.00074 -0.00074 -0.00539 D20 0.00458 -0.00001 0.00000 -0.01295 -0.01295 -0.00837 D21 3.13082 -0.00011 0.00000 -0.00324 -0.00324 3.12758 D22 -1.04492 -0.00015 0.00000 -0.10168 -0.10168 -1.14661 D23 3.12914 -0.00030 0.00000 -0.10063 -0.10063 3.02851 D24 1.08203 -0.00018 0.00000 -0.10356 -0.10357 0.97846 D25 2.11249 -0.00006 0.00000 -0.11170 -0.11170 2.00079 D26 0.00336 -0.00020 0.00000 -0.11065 -0.11064 -0.10728 D27 -2.04375 -0.00009 0.00000 -0.11358 -0.11358 -2.15733 D28 0.00712 0.00007 0.00000 0.00200 0.00200 0.00913 D29 -3.13485 0.00004 0.00000 0.00286 0.00286 -3.13199 D30 3.13347 -0.00002 0.00000 0.01165 0.01165 -3.13806 D31 -0.00850 -0.00004 0.00000 0.01251 0.01251 0.00401 D32 -3.06844 -0.00013 0.00000 -0.01566 -0.01567 -3.08410 D33 0.93457 -0.00001 0.00000 -0.01415 -0.01414 0.92042 D34 -1.00594 -0.00016 0.00000 -0.01815 -0.01815 -1.02409 D35 -0.98223 0.00005 0.00000 -0.01620 -0.01620 -0.99842 D36 3.02078 0.00017 0.00000 -0.01468 -0.01468 3.00610 D37 1.08027 0.00002 0.00000 -0.01869 -0.01868 1.06158 D38 1.07165 -0.00011 0.00000 -0.01576 -0.01576 1.05588 D39 -1.20854 0.00002 0.00000 -0.01424 -0.01424 -1.22278 D40 3.13414 -0.00014 0.00000 -0.01825 -0.01825 3.11589 D41 0.93685 -0.00035 0.00000 -0.00502 -0.00502 0.93182 D42 3.10677 0.00028 0.00000 -0.00896 -0.00896 3.09781 D43 0.48685 0.00011 0.00000 0.02248 0.02248 0.50933 D44 -2.73700 0.00012 0.00000 0.02221 0.02220 -2.71480 D45 2.76664 0.00003 0.00000 0.01926 0.01926 2.78590 D46 -0.45721 0.00004 0.00000 0.01898 0.01898 -0.43823 D47 -1.58974 0.00000 0.00000 0.02888 0.02888 -1.56085 D48 1.46959 0.00002 0.00000 0.02861 0.02861 1.49820 D49 0.98416 0.00011 0.00000 -0.24751 -0.24752 0.73664 D50 -3.08571 -0.00037 0.00000 -0.25267 -0.25270 2.94478 D51 -1.06008 -0.00024 0.00000 -0.24520 -0.24516 -1.30524 D52 3.05602 0.00004 0.00000 0.00057 0.00057 3.05659 D53 -0.09123 0.00003 0.00000 0.00157 0.00157 -0.08966 D54 -0.00568 0.00002 0.00000 0.00075 0.00075 -0.00493 D55 3.13025 0.00000 0.00000 0.00175 0.00175 3.13200 D56 -3.05843 -0.00004 0.00000 -0.00192 -0.00192 -3.06034 D57 0.08417 -0.00000 0.00000 -0.00011 -0.00011 0.08406 D58 0.00647 -0.00004 0.00000 -0.00228 -0.00228 0.00418 D59 -3.13413 -0.00000 0.00000 -0.00047 -0.00047 -3.13460 D60 0.00137 0.00002 0.00000 0.00116 0.00116 0.00253 D61 3.13684 -0.00000 0.00000 0.00136 0.00136 3.13821 D62 -3.13464 0.00003 0.00000 0.00018 0.00018 -3.13446 D63 0.00083 0.00001 0.00000 0.00038 0.00038 0.00121 D64 0.00251 -0.00003 0.00000 -0.00166 -0.00166 0.00085 D65 3.13773 -0.00004 0.00000 -0.00159 -0.00159 3.13615 D66 -3.13304 -0.00001 0.00000 -0.00186 -0.00186 -3.13490 D67 0.00219 -0.00002 0.00000 -0.00179 -0.00179 0.00040 D68 -0.00177 0.00001 0.00000 0.00018 0.00018 -0.00159 D69 3.13404 0.00001 0.00000 0.00008 0.00008 3.13412 D70 -3.13699 0.00001 0.00000 0.00011 0.00011 -3.13688 D71 -0.00118 0.00001 0.00000 0.00001 0.00001 -0.00117 D72 3.13822 0.00004 0.00000 0.00511 0.00511 -3.13986 D73 -0.00220 0.00003 0.00000 0.00507 0.00507 0.00287 D74 -0.00972 0.00003 0.00000 0.00518 0.00518 -0.00454 D75 3.13305 0.00002 0.00000 0.00514 0.00514 3.13819 D76 -0.00288 0.00003 0.00000 0.00184 0.00184 -0.00104 D77 3.13771 -0.00001 0.00000 0.00003 0.00003 3.13774 D78 -3.13862 0.00003 0.00000 0.00194 0.00194 -3.13667 D79 0.00197 -0.00001 0.00000 0.00013 0.00013 0.00210 D80 -2.12409 0.00006 0.00000 0.00725 0.00725 -2.11684 D81 -0.00424 -0.00004 0.00000 -0.00152 -0.00152 -0.00576 D82 3.14117 -0.00002 0.00000 0.00096 0.00096 -3.14105 D83 3.13773 -0.00001 0.00000 -0.00237 -0.00237 3.13536 D84 -0.00005 0.00001 0.00000 0.00011 0.00011 0.00006 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.547664 0.001800 NO RMS Displacement 0.084935 0.001200 NO Predicted change in Energy=-1.531493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977842 -0.997504 -0.683302 2 8 0 -6.263941 -0.335583 0.364234 3 6 0 -4.931675 -0.081090 0.176303 4 6 0 -4.212860 -0.424968 -0.978978 5 6 0 -2.850254 -0.114618 -1.062324 6 6 0 -2.177850 0.535840 -0.019625 7 6 0 -0.698353 0.869854 -0.117356 8 6 0 0.179134 -0.367505 -0.162131 9 6 0 1.628307 -0.191837 -0.182552 10 6 0 2.291506 0.918539 0.412844 11 6 0 3.672352 1.005207 0.462040 12 6 0 4.455445 -0.025547 -0.091309 13 6 0 3.838701 -1.139857 -0.693394 14 6 0 2.458090 -1.210626 -0.733012 15 1 0 1.986246 -2.073896 -1.203626 16 1 0 4.451526 -1.927680 -1.124304 17 7 0 5.882660 0.062935 -0.048724 18 8 0 6.560851 -0.856923 -0.544617 19 8 0 6.412164 1.056775 0.484128 20 1 0 4.160103 1.862935 0.918328 21 1 0 1.706844 1.730435 0.841008 22 1 0 -0.150261 -1.055703 -0.952650 23 1 0 -0.438810 1.475190 0.765356 24 6 0 -2.918116 0.878390 1.123179 25 6 0 -4.275195 0.574871 1.229163 26 1 0 -4.841599 0.845317 2.120169 27 1 0 -2.425360 1.393875 1.948993 28 1 0 -2.309087 -0.383270 -1.969636 29 1 0 -4.695120 -0.928729 -1.813120 30 1 0 -8.006781 -1.095476 -0.325425 31 1 0 -6.965003 -0.403103 -1.608448 32 1 0 -6.559640 -1.995605 -0.878719 33 8 0 -0.433359 1.673119 -1.306088 34 1 0 -1.025845 2.437388 -1.286580 35 1 0 -0.068819 -1.030984 0.927245 36 8 0 -0.310009 -1.739917 2.063093 37 1 0 -1.269629 -1.699110 2.171667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430079 0.000000 3 C 2.401153 1.369312 0.000000 4 C 2.839075 2.453393 1.403432 0.000000 5 C 4.237940 3.706366 2.422321 1.399986 0.000000 6 C 5.082474 4.195577 2.828877 2.446381 1.400872 7 C 6.575660 5.714961 4.348741 3.843269 2.548102 8 C 7.203529 6.464618 5.130004 4.467679 3.170408 9 C 8.658271 7.912472 6.570723 5.899820 4.564807 10 C 9.528566 8.647014 7.295859 6.785938 5.448048 11 C 10.897215 10.026824 8.677037 8.142389 6.791323 12 C 11.489788 10.733540 9.391099 8.722787 7.370484 13 C 10.817484 10.189642 8.876759 8.088279 6.777119 14 C 9.438470 8.834222 7.530693 6.721558 5.430303 15 H 9.043464 8.575867 7.330287 6.418594 5.220198 16 H 11.475633 10.934886 9.651214 8.794933 7.523763 17 N 12.919742 12.160150 10.817635 10.150022 8.793332 18 O 13.540133 12.867520 11.541221 10.791112 9.454518 19 O 13.596883 12.752908 11.404919 10.827159 9.463406 20 H 11.610390 10.667764 9.326857 8.884862 7.548430 21 H 9.229786 8.247979 6.913277 6.557516 5.272004 22 H 6.833140 6.295223 5.008625 4.111354 2.861403 23 H 7.139452 6.113260 4.791120 4.571297 3.418035 24 C 4.823249 3.639268 2.423138 2.791804 2.401477 25 C 3.665268 2.352050 1.403483 2.424758 2.785097 26 H 3.977307 2.549684 2.155216 3.407880 3.874944 27 H 5.776917 4.498577 3.405814 3.882829 3.394719 28 H 4.881518 4.592395 3.402108 2.146508 1.090070 29 H 2.547948 2.748434 2.175374 1.087264 2.151744 30 H 1.093796 2.022513 3.276734 3.907755 5.300460 31 H 1.099715 2.094641 2.724601 2.823296 4.160846 32 H 1.099675 2.094765 2.725565 2.825655 4.163096 33 O 7.095799 6.389096 5.050702 4.335159 3.016091 34 H 6.898457 6.152415 4.872194 4.294737 3.145074 35 H 7.094335 6.259401 5.011345 4.601524 3.540408 36 O 7.249404 6.348825 5.260369 5.120111 4.343117 37 H 6.420810 5.483537 4.473259 4.495844 3.932898 6 7 8 9 10 6 C 0.000000 7 C 1.519877 0.000000 8 C 2.528183 1.517578 0.000000 9 C 3.878516 2.558277 1.459924 0.000000 10 C 4.506509 3.036896 2.539020 1.423820 0.000000 11 C 5.888732 4.411018 3.804799 2.454899 1.384437 12 C 6.657394 5.231067 4.290547 2.833494 2.414146 13 C 6.281784 4.995560 3.777724 2.458769 2.802600 14 C 5.005098 3.830217 2.496077 1.424598 2.423650 15 H 5.054926 4.129494 2.694836 2.170913 3.414795 16 H 7.158062 5.946544 4.649006 3.445375 3.889662 17 N 8.074422 6.630653 5.720869 4.264075 3.720415 18 O 8.864552 7.473978 6.411875 4.990332 4.721896 19 O 8.620526 7.138359 6.426265 4.988866 4.123592 20 H 6.542979 5.065910 4.689389 3.441513 2.153846 21 H 4.154346 2.728376 2.782362 2.179213 1.088269 22 H 2.741288 2.169306 1.098653 2.121938 3.424096 23 H 2.126695 1.101351 2.153511 2.819659 2.808692 24 C 1.404043 2.542901 3.577322 4.849771 5.257979 25 C 2.441281 3.833266 4.760758 6.118179 6.626164 26 H 3.430751 4.708886 5.646910 6.945351 7.334951 27 H 2.161699 2.743529 3.787174 4.846667 4.983425 28 H 2.159752 2.756034 3.075478 4.328208 5.341944 29 H 3.420268 4.699432 5.176783 6.571719 7.561762 30 H 6.060623 7.570927 8.219842 9.678424 10.519316 31 H 5.130576 6.566177 7.289156 8.713368 9.566364 32 H 5.132869 6.568501 6.969597 8.413127 9.407611 33 O 2.447783 1.458953 2.418250 2.998476 3.308928 34 H 2.558940 1.982800 3.253272 3.895667 4.024892 35 H 2.792760 2.258470 1.299394 2.194551 3.104252 36 O 3.606329 3.422875 2.659774 3.346124 4.069225 37 H 3.259083 3.487916 3.052654 4.026444 4.756808 11 12 13 14 15 11 C 0.000000 12 C 1.407794 0.000000 13 C 2.442130 1.408747 0.000000 14 C 2.795084 2.409486 1.382991 0.000000 15 H 3.885650 3.395575 2.136435 1.090573 0.000000 16 H 3.424241 2.164533 1.087153 2.154312 2.470885 17 N 2.456464 1.430589 2.457657 3.717242 4.591502 18 O 3.581105 2.308550 2.740855 4.122286 4.779365 19 O 2.740386 2.308960 3.582522 4.717757 5.677884 20 H 1.087105 2.161703 3.423114 3.882081 4.972623 21 H 2.129036 3.392270 3.890730 3.419320 4.327994 22 H 4.567392 4.797464 3.998264 2.622163 2.379993 23 H 4.149040 5.190358 5.221448 4.225014 4.727981 24 C 6.624760 7.527382 7.282021 6.059128 6.179222 25 C 7.996072 8.850324 8.513039 7.237076 7.220809 26 H 8.675386 9.596045 9.338344 8.102655 8.135655 27 H 6.288416 7.315946 7.255375 6.150176 6.436359 28 H 6.604432 7.029578 6.324280 4.993970 4.679196 29 H 8.884314 9.354850 8.609556 7.239787 6.806140 30 H 11.892650 12.510262 11.851279 10.473439 10.079143 31 H 10.928109 11.526964 10.867389 9.498061 9.114839 32 H 10.746914 11.217542 10.435139 9.053004 8.552418 33 O 4.519872 5.316160 5.151575 4.123697 4.461514 34 H 5.213623 6.126929 6.067319 5.074667 5.425058 35 H 4.284723 4.745242 4.231670 3.028860 3.138721 36 O 5.094927 5.503642 5.016980 3.969979 4.006967 37 H 5.887217 6.379526 5.883568 4.750965 4.704656 16 17 18 19 20 16 H 0.000000 17 N 2.677231 0.000000 18 O 2.435531 1.245790 0.000000 19 O 3.916392 1.245802 2.177765 0.000000 20 H 4.315789 2.672525 3.911703 2.431091 0.000000 21 H 4.977703 4.583624 5.672368 4.766678 2.458051 22 H 4.686816 6.201981 6.726442 7.042181 5.531568 23 H 6.250257 6.528259 7.493332 6.869498 4.617764 24 C 8.199806 8.915827 9.779758 9.353840 7.149299 25 C 9.378551 10.250712 11.073221 10.724130 8.538734 26 H 10.226352 10.969318 11.832775 11.374029 9.138414 27 H 8.232219 8.647859 9.593548 8.964446 6.682111 28 H 6.986105 8.425777 8.996156 9.173598 7.432105 29 H 9.226781 10.769676 11.327450 11.514831 9.678283 30 H 12.511602 13.940410 14.571233 14.601148 12.583012 31 H 11.528046 12.950381 13.575213 13.618323 11.631315 32 H 11.014113 12.638722 13.174046 13.395599 11.533889 33 O 6.071317 6.638203 7.476624 7.102530 5.107244 34 H 7.005835 7.409301 8.304272 7.769522 5.664421 35 H 5.044445 6.129378 6.793320 6.823359 5.124317 36 O 5.732972 6.786693 7.401929 7.449982 5.854309 37 H 6.606608 7.693515 8.330899 8.333824 6.613699 21 22 23 24 25 21 H 0.000000 22 H 3.798502 0.000000 23 H 2.162106 3.072495 0.000000 24 C 4.711248 3.963686 2.575105 0.000000 25 C 6.104981 4.943093 3.967814 1.394640 0.000000 26 H 6.730661 5.921549 4.649389 2.166765 1.089883 27 H 4.291388 4.426742 2.313869 1.091102 2.147281 28 H 5.338087 2.479306 3.798946 3.395322 3.875040 29 H 7.422984 4.627340 5.526621 3.878824 3.419450 30 H 10.183362 7.881618 8.066741 5.647045 4.373961 31 H 9.260278 6.877257 7.194034 5.047901 4.030327 32 H 9.229062 6.478350 7.225923 5.052538 4.033510 33 O 3.032124 2.766141 2.080886 3.564681 4.732162 34 H 3.534685 3.616606 2.341126 3.437747 4.511786 35 H 3.284182 1.881820 2.538506 3.435490 4.512597 36 O 4.195776 3.096510 3.469529 3.813291 4.666518 37 H 4.732000 3.380579 3.569895 3.234245 3.884937 26 27 28 29 30 26 H 0.000000 27 H 2.483633 0.000000 28 H 4.964831 4.304349 0.000000 29 H 4.317343 4.969889 2.452586 0.000000 30 H 4.445895 6.520898 5.972804 3.634300 0.000000 31 H 4.468778 6.040934 4.669947 2.338919 1.791879 32 H 4.473905 6.047876 4.675139 2.342598 1.791810 33 O 5.644208 3.826435 2.861361 5.018895 8.123026 34 H 5.357295 3.676478 3.173229 5.007152 7.882793 35 H 5.265264 3.532308 3.718905 5.377984 8.036453 36 O 5.217471 3.782642 4.701033 5.908659 8.084591 37 H 4.385856 3.309359 4.467919 5.310932 7.210344 31 32 33 34 35 31 H 0.000000 32 H 1.798023 0.000000 33 O 6.860357 7.153566 0.000000 34 H 6.591327 7.102159 0.967226 0.000000 35 H 7.374369 6.806082 3.526023 4.224514 0.000000 36 O 7.717268 6.912128 4.797439 5.402093 1.360482 37 H 6.957456 6.113672 4.915899 5.397177 1.853894 36 37 36 O 0.000000 37 H 0.966604 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989162 -0.976572 -0.494663 2 8 0 -6.266241 -0.107820 0.381569 3 6 0 -4.928354 0.072335 0.152177 4 6 0 -4.211997 -0.538078 -0.888904 5 6 0 -2.843067 -0.280379 -1.028842 6 6 0 -2.161847 0.576893 -0.155077 7 6 0 -0.675516 0.852176 -0.313396 8 6 0 0.176937 -0.379346 -0.069016 9 6 0 1.629437 -0.240146 -0.116400 10 6 0 2.312558 0.963681 0.217379 11 6 0 3.694665 1.033292 0.257393 12 6 0 4.458970 -0.110638 -0.041183 13 6 0 3.822242 -1.320687 -0.380190 14 6 0 2.440653 -1.372647 -0.414477 15 1 0 1.953342 -2.311145 -0.681122 16 1 0 4.420736 -2.197088 -0.616042 17 7 0 5.887499 -0.041631 -0.007625 18 8 0 6.548936 -1.062571 -0.276276 19 8 0 6.434848 1.037044 0.290524 20 1 0 4.197824 1.962845 0.511477 21 1 0 1.742719 1.862373 0.445339 22 1 0 -0.163126 -1.222609 -0.685703 23 1 0 -0.407337 1.636977 0.411271 24 6 0 -2.899628 1.183587 0.873971 25 6 0 -4.262984 0.937571 1.034456 26 1 0 -4.827385 1.413669 1.836097 27 1 0 -2.399874 1.863607 1.565578 28 1 0 -2.303797 -0.757955 -1.846987 29 1 0 -4.700986 -1.208768 -1.591191 30 1 0 -8.021304 -0.971463 -0.132660 31 1 0 -6.960578 -0.607868 -1.530333 32 1 0 -6.590450 -2.000658 -0.455146 33 8 0 -0.389545 1.359734 -1.650986 34 1 0 -0.966524 2.119498 -1.810295 35 1 0 -0.088769 -0.773644 1.140263 36 8 0 -0.348820 -1.201789 2.405164 37 1 0 -1.307847 -1.119396 2.493491 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0576819 0.0960966 0.0954099 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.0519474797 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.58D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999932 0.011631 -0.000182 0.000398 Ang= 1.33 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2401. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2832 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 393. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 2293 2040. Error on total polarization charges = 0.02721 SCF Done: E(RB3LYP) = -1012.24867753 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0062 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 -0.000000718 -0.000001106 -0.000001525 2 8 -0.000003151 -0.000005086 -0.000002509 3 6 0.000008536 0.000001843 0.000015545 4 6 0.000017020 -0.000000920 -0.000016939 5 6 -0.000012304 0.000001148 -0.000013417 6 6 0.000014542 0.000072732 0.000066946 7 6 -0.000028563 -0.000013699 -0.000003617 8 6 0.000001182 0.000030555 0.000009898 9 6 -0.000034219 0.000014611 -0.000009274 10 6 0.000007820 0.000008140 0.000013601 11 6 -0.000010235 0.000006629 0.000002011 12 6 0.000012708 -0.000001547 0.000000100 13 6 -0.000000915 -0.000001380 -0.000004316 14 6 0.000005843 -0.000005766 0.000004352 15 1 -0.000000165 0.000000437 -0.000004387 16 1 -0.000001061 0.000000884 -0.000000729 17 7 -0.000021123 0.000000903 -0.000002367 18 8 0.000013014 -0.000000465 -0.000002676 19 8 0.000002590 0.000002573 0.000003047 20 1 0.000000420 -0.000000316 0.000001025 21 1 -0.000003315 -0.000003375 0.000001826 22 1 0.000021074 -0.000018421 0.000012983 23 1 -0.000013461 0.000003811 0.000006314 24 6 0.000030604 -0.000066427 -0.000003829 25 6 -0.000012245 0.000004023 -0.000009953 26 1 -0.000001581 -0.000001518 0.000002712 27 1 0.000002602 0.000000042 -0.000010731 28 1 0.000004371 -0.000008849 -0.000014616 29 1 0.000001384 0.000000181 0.000001448 30 1 -0.000000368 -0.000000677 -0.000000362 31 1 0.000000470 -0.000000625 -0.000000345 32 1 -0.000002340 -0.000000450 -0.000001001 33 8 0.000026838 -0.000001820 -0.000032598 34 1 -0.000002652 -0.000008623 -0.000001360 35 1 -0.000002071 -0.000029533 -0.000021109 36 8 -0.000006750 -0.000102790 -0.000049921 37 1 -0.000013786 0.000124880 0.000065774 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124880 RMS 0.000023229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106840 RMS 0.000021104 Search for a saddle point. Step number 85 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 17 34 38 39 41 42 43 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06037 0.00038 0.00154 0.00333 0.00353 Eigenvalues --- 0.00392 0.00562 0.00599 0.01363 0.01458 Eigenvalues --- 0.01704 0.01714 0.01770 0.01802 0.01834 Eigenvalues --- 0.01994 0.02034 0.02083 0.02152 0.02267 Eigenvalues --- 0.02298 0.02399 0.02421 0.02477 0.02741 Eigenvalues --- 0.02794 0.02810 0.02863 0.03217 0.03913 Eigenvalues --- 0.04357 0.04805 0.05440 0.06408 0.06452 Eigenvalues --- 0.07631 0.07835 0.08309 0.08406 0.09565 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11399 Eigenvalues --- 0.11735 0.11754 0.12348 0.12454 0.12555 Eigenvalues --- 0.12830 0.15216 0.16128 0.17061 0.17316 Eigenvalues --- 0.17816 0.18082 0.18164 0.18417 0.18849 Eigenvalues --- 0.19430 0.19805 0.21023 0.21790 0.21921 Eigenvalues --- 0.22153 0.24195 0.25586 0.27988 0.29328 Eigenvalues --- 0.32076 0.32679 0.33000 0.33155 0.33932 Eigenvalues --- 0.34087 0.34295 0.34549 0.35489 0.35679 Eigenvalues --- 0.35738 0.35853 0.36105 0.36482 0.36519 Eigenvalues --- 0.36713 0.36786 0.37436 0.39411 0.40384 Eigenvalues --- 0.41146 0.41963 0.44203 0.44869 0.45249 Eigenvalues --- 0.45911 0.46424 0.49084 0.49881 0.50396 Eigenvalues --- 0.51795 0.52326 0.52346 0.52582 0.68035 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.82235 -0.52331 0.06313 0.05542 0.05492 D39 D33 D35 D36 D32 1 0.05279 0.05272 -0.05095 0.04969 -0.04792 RFO step: Lambda0=2.434107325D-10 Lambda=-6.05361833D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04834468 RMS(Int)= 0.00279794 Iteration 2 RMS(Cart)= 0.00281870 RMS(Int)= 0.00001443 Iteration 3 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000489 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70246 0.00000 0.00000 0.00003 0.00003 2.70249 R2 2.06697 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07816 -0.00000 0.00000 0.00001 0.00001 2.07817 R4 2.07809 -0.00000 0.00000 -0.00001 -0.00001 2.07807 R5 2.58763 0.00001 0.00000 0.00005 0.00005 2.58768 R6 2.65210 0.00001 0.00000 -0.00002 -0.00002 2.65208 R7 2.65220 -0.00000 0.00000 0.00004 0.00004 2.65224 R8 2.64559 -0.00002 0.00000 -0.00010 -0.00010 2.64549 R9 2.05463 -0.00000 0.00000 -0.00002 -0.00002 2.05461 R10 2.64726 0.00002 0.00000 0.00002 0.00002 2.64729 R11 2.05993 0.00002 0.00000 0.00005 0.00005 2.05999 R12 2.87215 -0.00004 0.00000 0.00009 0.00009 2.87224 R13 2.65326 -0.00004 0.00000 -0.00035 -0.00035 2.65290 R14 2.86781 -0.00004 0.00000 0.00112 0.00112 2.86893 R15 2.08125 0.00000 0.00000 0.00024 0.00025 2.08150 R16 2.75702 0.00002 0.00000 -0.00152 -0.00152 2.75550 R17 2.75886 -0.00003 0.00000 -0.00074 -0.00074 2.75811 R18 2.07615 -0.00000 0.00000 -0.00004 -0.00004 2.07612 R19 2.45550 0.00000 0.00000 0.00040 0.00040 2.45590 R20 2.69063 0.00001 0.00000 0.00031 0.00031 2.69094 R21 2.69210 0.00001 0.00000 0.00000 0.00000 2.69210 R22 2.61621 -0.00001 0.00000 -0.00020 -0.00020 2.61601 R23 2.05653 -0.00000 0.00000 0.00006 0.00006 2.05659 R24 2.66035 0.00001 0.00000 0.00020 0.00020 2.66054 R25 2.05433 0.00000 0.00000 0.00001 0.00001 2.05434 R26 2.66215 0.00001 0.00000 0.00008 0.00008 2.66222 R27 2.70342 -0.00001 0.00000 -0.00030 -0.00030 2.70312 R28 2.61347 0.00000 0.00000 0.00002 0.00002 2.61349 R29 2.05442 -0.00000 0.00000 0.00000 0.00000 2.05443 R30 2.06088 0.00000 0.00000 0.00002 0.00002 2.06090 R31 2.35420 0.00001 0.00000 0.00011 0.00011 2.35431 R32 2.35422 0.00000 0.00000 0.00013 0.00013 2.35435 R33 3.93230 0.00001 0.00000 0.00040 0.00040 3.93270 R34 2.63549 0.00001 0.00000 0.00017 0.00017 2.63566 R35 2.06188 -0.00001 0.00000 -0.00000 -0.00000 2.06188 R36 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R37 1.82779 -0.00000 0.00000 -0.00001 -0.00001 1.82779 R38 2.57094 0.00001 0.00000 -0.00047 -0.00047 2.57047 R39 1.82662 0.00003 0.00000 0.00013 0.00013 1.82675 A1 1.84564 -0.00000 0.00000 -0.00001 -0.00001 1.84563 A2 1.93930 -0.00000 0.00000 -0.00014 -0.00014 1.93916 A3 1.93952 0.00000 0.00000 0.00018 0.00018 1.93970 A4 1.91203 0.00000 0.00000 0.00004 0.00004 1.91207 A5 1.91197 -0.00000 0.00000 -0.00007 -0.00007 1.91190 A6 1.91415 -0.00000 0.00000 -0.00000 -0.00000 1.91415 A7 2.06144 0.00001 0.00000 0.00003 0.00003 2.06147 A8 2.17216 -0.00000 0.00000 -0.00003 -0.00003 2.17212 A9 2.02528 0.00000 0.00000 0.00001 0.00001 2.02530 A10 2.08573 0.00000 0.00000 0.00002 0.00002 2.08575 A11 2.08656 -0.00001 0.00000 -0.00005 -0.00005 2.08650 A12 2.11518 0.00000 0.00000 0.00004 0.00004 2.11522 A13 2.08145 0.00000 0.00000 0.00001 0.00001 2.08146 A14 2.12444 -0.00000 0.00000 -0.00010 -0.00010 2.12435 A15 2.06930 -0.00001 0.00000 0.00061 0.00060 2.06991 A16 2.08941 0.00001 0.00000 -0.00051 -0.00051 2.08890 A17 2.11931 -0.00006 0.00000 -0.00190 -0.00191 2.11740 A18 2.05561 0.00001 0.00000 0.00033 0.00033 2.05594 A19 2.10825 0.00005 0.00000 0.00161 0.00159 2.10985 A20 1.96662 -0.00009 0.00000 -0.00482 -0.00482 1.96180 A21 1.87407 0.00002 0.00000 0.00107 0.00107 1.87514 A22 1.92858 0.00004 0.00000 0.00176 0.00176 1.93034 A23 1.91296 0.00002 0.00000 -0.00010 -0.00010 1.91286 A24 1.89637 0.00002 0.00000 0.00119 0.00119 1.89756 A25 2.06719 0.00000 0.00000 0.00095 0.00096 2.06816 A26 1.93757 0.00001 0.00000 -0.00039 -0.00038 1.93719 A27 1.85589 -0.00006 0.00000 -0.00981 -0.00981 1.84609 A28 1.94219 -0.00001 0.00000 0.00116 0.00114 1.94333 A29 1.83649 0.00005 0.00000 0.00344 0.00343 1.83993 A30 1.79895 0.00001 0.00000 0.00480 0.00479 1.80374 A31 2.15358 -0.00003 0.00000 -0.00064 -0.00064 2.15293 A32 2.09155 0.00003 0.00000 0.00065 0.00065 2.09220 A33 2.03530 0.00000 0.00000 0.00000 0.00000 2.03530 A34 2.12735 0.00000 0.00000 0.00002 0.00002 2.12737 A35 2.08989 -0.00000 0.00000 -0.00023 -0.00023 2.08965 A36 2.06594 0.00000 0.00000 0.00022 0.00022 2.06616 A37 2.08864 0.00000 0.00000 0.00001 0.00001 2.08865 A38 2.10809 0.00000 0.00000 0.00002 0.00002 2.10811 A39 2.08644 -0.00000 0.00000 -0.00003 -0.00003 2.08641 A40 2.09857 0.00000 0.00000 -0.00006 -0.00006 2.09851 A41 2.09204 -0.00001 0.00000 0.00006 0.00006 2.09210 A42 2.09256 0.00001 0.00000 -0.00000 -0.00000 2.09256 A43 2.08261 -0.00000 0.00000 0.00009 0.00009 2.08270 A44 2.08958 0.00000 0.00000 -0.00005 -0.00005 2.08953 A45 2.11098 -0.00000 0.00000 -0.00004 -0.00004 2.11094 A46 2.13389 -0.00000 0.00000 -0.00006 -0.00006 2.13383 A47 2.07239 0.00000 0.00000 0.00002 0.00002 2.07241 A48 2.07691 0.00000 0.00000 0.00004 0.00004 2.07695 A49 2.07783 0.00001 0.00000 0.00001 0.00001 2.07784 A50 2.07842 -0.00001 0.00000 0.00013 0.00013 2.07855 A51 2.12694 -0.00001 0.00000 -0.00015 -0.00015 2.12679 A52 2.11975 -0.00000 0.00000 -0.00028 -0.00028 2.11947 A53 2.08656 -0.00001 0.00000 0.00011 0.00011 2.08666 A54 2.07688 0.00001 0.00000 0.00017 0.00017 2.07705 A55 2.09423 -0.00000 0.00000 0.00008 0.00008 2.09432 A56 2.07851 -0.00000 0.00000 -0.00005 -0.00005 2.07846 A57 2.11043 0.00000 0.00000 -0.00004 -0.00004 2.11039 A58 1.88320 -0.00000 0.00000 -0.00011 -0.00011 1.88309 A59 1.62430 0.00000 0.00000 0.00126 0.00126 1.62556 A60 1.82119 -0.00003 0.00000 -0.00504 -0.00504 1.81615 A61 3.15404 -0.00006 0.00000 -0.01116 -0.01116 3.14288 A62 3.12932 0.00011 0.00000 0.00885 0.00884 3.13817 D1 -3.14057 0.00000 0.00000 0.00097 0.00097 -3.13960 D2 -1.06730 -0.00000 0.00000 0.00094 0.00094 -1.06635 D3 1.06928 0.00000 0.00000 0.00097 0.00097 1.07025 D4 0.00090 -0.00000 0.00000 -0.00236 -0.00236 -0.00146 D5 3.13718 -0.00000 0.00000 -0.00277 -0.00277 3.13442 D6 3.14133 0.00000 0.00000 0.00014 0.00014 3.14147 D7 0.00026 -0.00000 0.00000 -0.00048 -0.00048 -0.00022 D8 0.00522 0.00000 0.00000 0.00056 0.00056 0.00578 D9 -3.13584 -0.00000 0.00000 -0.00006 -0.00006 -3.13590 D10 -3.13815 -0.00000 0.00000 0.00050 0.00050 -3.13765 D11 -0.00274 0.00000 0.00000 0.00008 0.00008 -0.00265 D12 -0.00159 -0.00000 0.00000 0.00011 0.00011 -0.00148 D13 3.13382 0.00000 0.00000 -0.00030 -0.00030 3.13352 D14 -0.00169 -0.00000 0.00000 -0.00134 -0.00134 -0.00303 D15 -3.13475 -0.00001 0.00000 -0.00117 -0.00116 -3.13592 D16 3.13939 0.00000 0.00000 -0.00073 -0.00073 3.13866 D17 0.00633 -0.00000 0.00000 -0.00056 -0.00056 0.00577 D18 -3.14135 -0.00001 0.00000 -0.00689 -0.00688 3.13496 D19 -0.00539 0.00001 0.00000 0.00139 0.00139 -0.00400 D20 -0.00837 -0.00001 0.00000 -0.00706 -0.00705 -0.01543 D21 3.12758 0.00001 0.00000 0.00122 0.00121 3.12880 D22 -1.14661 -0.00001 0.00000 -0.03454 -0.03454 -1.18114 D23 3.02851 -0.00000 0.00000 -0.03218 -0.03218 2.99633 D24 0.97846 -0.00002 0.00000 -0.03509 -0.03509 0.94337 D25 2.00079 -0.00003 0.00000 -0.04306 -0.04306 1.95774 D26 -0.10728 -0.00002 0.00000 -0.04070 -0.04070 -0.14798 D27 -2.15733 -0.00004 0.00000 -0.04361 -0.04361 -2.20094 D28 0.00913 -0.00001 0.00000 -0.00070 -0.00070 0.00843 D29 -3.13199 -0.00000 0.00000 0.00028 0.00027 -3.13171 D30 -3.13806 0.00001 0.00000 0.00751 0.00752 -3.13054 D31 0.00401 0.00001 0.00000 0.00849 0.00849 0.01250 D32 -3.08410 -0.00001 0.00000 -0.00982 -0.00982 -3.09392 D33 0.92042 -0.00001 0.00000 -0.01207 -0.01206 0.90836 D34 -1.02409 0.00001 0.00000 -0.01232 -0.01232 -1.03641 D35 -0.99842 -0.00002 0.00000 -0.01164 -0.01165 -1.01007 D36 3.00610 -0.00002 0.00000 -0.01390 -0.01389 2.99221 D37 1.06158 -0.00000 0.00000 -0.01414 -0.01414 1.04744 D38 1.05588 -0.00001 0.00000 -0.00968 -0.00968 1.04620 D39 -1.22278 -0.00001 0.00000 -0.01193 -0.01193 -1.23471 D40 3.11589 0.00001 0.00000 -0.01218 -0.01218 3.10371 D41 0.93182 0.00003 0.00000 -0.00000 -0.00000 0.93182 D42 3.09781 -0.00004 0.00000 -0.00408 -0.00408 3.09373 D43 0.50933 -0.00001 0.00000 0.00743 0.00743 0.51676 D44 -2.71480 -0.00000 0.00000 0.00752 0.00752 -2.70728 D45 2.78590 -0.00000 0.00000 0.00899 0.00899 2.79489 D46 -0.43823 0.00000 0.00000 0.00908 0.00908 -0.42915 D47 -1.56085 0.00003 0.00000 0.01686 0.01686 -1.54399 D48 1.49820 0.00004 0.00000 0.01695 0.01695 1.51515 D49 0.73664 -0.00008 0.00000 -0.20179 -0.20180 0.53484 D50 2.94478 -0.00010 0.00000 -0.20473 -0.20476 2.74002 D51 -1.30524 -0.00006 0.00000 -0.19729 -0.19725 -1.50250 D52 3.05659 0.00001 0.00000 0.00025 0.00025 3.05684 D53 -0.08966 0.00001 0.00000 0.00137 0.00137 -0.08830 D54 -0.00493 0.00000 0.00000 0.00014 0.00014 -0.00479 D55 3.13200 0.00000 0.00000 0.00125 0.00125 3.13326 D56 -3.06034 -0.00001 0.00000 -0.00059 -0.00059 -3.06093 D57 0.08406 -0.00000 0.00000 0.00031 0.00031 0.08437 D58 0.00418 -0.00001 0.00000 -0.00054 -0.00054 0.00365 D59 -3.13460 0.00000 0.00000 0.00036 0.00036 -3.13424 D60 0.00253 0.00000 0.00000 0.00031 0.00031 0.00284 D61 3.13821 -0.00000 0.00000 0.00070 0.00070 3.13891 D62 -3.13446 0.00000 0.00000 -0.00079 -0.00079 -3.13526 D63 0.00121 0.00000 0.00000 -0.00040 -0.00040 0.00081 D64 0.00085 -0.00000 0.00000 -0.00038 -0.00038 0.00048 D65 3.13615 -0.00001 0.00000 -0.00028 -0.00028 3.13587 D66 -3.13490 -0.00000 0.00000 -0.00077 -0.00077 -3.13566 D67 0.00040 -0.00000 0.00000 -0.00067 -0.00067 -0.00027 D68 -0.00159 0.00000 0.00000 -0.00001 -0.00001 -0.00160 D69 3.13412 -0.00000 0.00000 -0.00050 -0.00050 3.13362 D70 -3.13688 0.00000 0.00000 -0.00011 -0.00011 -3.13699 D71 -0.00117 0.00000 0.00000 -0.00060 -0.00060 -0.00177 D72 -3.13986 0.00000 0.00000 -0.00225 -0.00225 3.14108 D73 0.00287 0.00000 0.00000 -0.00219 -0.00219 0.00068 D74 -0.00454 0.00000 0.00000 -0.00216 -0.00216 -0.00670 D75 3.13819 0.00000 0.00000 -0.00209 -0.00209 3.13609 D76 -0.00104 0.00000 0.00000 0.00048 0.00048 -0.00056 D77 3.13774 -0.00000 0.00000 -0.00042 -0.00042 3.13731 D78 -3.13667 0.00001 0.00000 0.00098 0.00098 -3.13570 D79 0.00210 -0.00000 0.00000 0.00007 0.00007 0.00218 D80 -2.11684 0.00001 0.00000 0.00254 0.00254 -2.11430 D81 -0.00576 0.00000 0.00000 -0.00004 -0.00004 -0.00579 D82 -3.14105 -0.00000 0.00000 0.00038 0.00039 -3.14067 D83 3.13536 0.00000 0.00000 -0.00100 -0.00100 3.13436 D84 0.00006 -0.00000 0.00000 -0.00058 -0.00058 -0.00052 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.432200 0.001800 NO RMS Displacement 0.048166 0.001200 NO Predicted change in Energy=-3.430053D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.972443 -1.005031 -0.707385 2 8 0 -6.255578 -0.377452 0.359115 3 6 0 -4.926128 -0.107860 0.172105 4 6 0 -4.212335 -0.407113 -0.998593 5 6 0 -2.852296 -0.085250 -1.079247 6 6 0 -2.178092 0.534715 -0.019263 7 6 0 -0.699155 0.872440 -0.113357 8 6 0 0.176292 -0.367371 -0.149559 9 6 0 1.625437 -0.195965 -0.178357 10 6 0 2.294310 0.914628 0.410642 11 6 0 3.675478 0.998392 0.452271 12 6 0 4.453436 -0.035419 -0.102881 13 6 0 3.830994 -1.149997 -0.698670 14 6 0 2.450037 -1.218111 -0.730385 15 1 0 1.973812 -2.081421 -1.196513 16 1 0 4.439801 -1.939924 -1.131424 17 7 0 5.880891 0.050136 -0.068456 18 8 0 6.554438 -0.873567 -0.563677 19 8 0 6.415603 1.045282 0.456863 20 1 0 4.167539 1.855930 0.904275 21 1 0 1.713488 1.728345 0.840650 22 1 0 -0.159602 -1.063715 -0.930120 23 1 0 -0.442611 1.480260 0.768687 24 6 0 -2.913088 0.832897 1.139047 25 6 0 -4.267451 0.516336 1.242781 26 1 0 -4.830152 0.752511 2.145802 27 1 0 -2.418766 1.324157 1.978577 28 1 0 -2.314201 -0.319746 -1.997822 29 1 0 -4.696398 -0.885492 -1.846508 30 1 0 -7.998600 -1.121583 -0.347097 31 1 0 -6.968464 -0.377389 -1.610396 32 1 0 -6.550282 -1.993093 -0.941444 33 8 0 -0.429860 1.670472 -1.303659 34 1 0 -1.023905 2.433660 -1.290427 35 1 0 -0.073962 -1.008842 0.952647 36 8 0 -0.333644 -1.684277 2.104423 37 1 0 -1.256025 -1.470400 2.299182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430095 0.000000 3 C 2.401213 1.369339 0.000000 4 C 2.839103 2.453384 1.403420 0.000000 5 C 4.237911 3.706291 2.422225 1.399931 0.000000 6 C 5.082336 4.195368 2.828645 2.446278 1.400884 7 C 6.575098 5.714831 4.348538 3.842308 2.546789 8 C 7.198763 6.451962 5.119132 4.470178 3.180607 9 C 8.652052 7.901406 6.561524 5.898894 4.568803 10 C 9.529312 8.647121 7.296376 6.787442 5.450420 11 C 10.896638 10.026340 8.676976 8.142361 6.792029 12 C 11.482869 10.724431 9.383874 8.719865 7.370855 13 C 10.804413 10.171268 8.861800 8.083129 6.778267 14 C 9.424917 8.813708 7.513652 6.716908 5.433214 15 H 9.024042 8.546716 7.305973 6.411778 5.223961 16 H 11.458322 10.911195 9.632045 8.787868 7.524442 17 N 12.912390 12.151524 10.810851 10.146302 8.792531 18 O 13.528283 12.852789 11.529574 10.785645 9.453777 19 O 13.594081 12.751179 11.403758 10.825012 9.462119 20 H 11.613861 10.673639 9.332060 8.886201 7.548552 21 H 9.236512 8.256650 6.921207 6.561888 5.274611 22 H 6.816734 6.268494 4.984811 4.106150 2.868839 23 H 7.141020 6.116325 4.793742 4.571244 3.416470 24 C 4.823449 3.639435 2.423290 2.791984 2.401566 25 C 3.665335 2.352099 1.403503 2.424778 2.785028 26 H 3.977316 2.549688 2.155210 3.407880 3.874881 27 H 5.777152 4.498806 3.406006 3.883005 3.394800 28 H 4.882014 4.592705 3.402300 2.146859 1.090098 29 H 2.547994 2.748440 2.175382 1.087254 2.151694 30 H 1.093796 2.022521 3.276780 3.907777 5.300422 31 H 1.099719 2.094560 2.724168 2.823373 4.160565 32 H 1.099668 2.094898 2.726163 2.825702 4.163406 33 O 7.093606 6.395139 5.055371 4.326262 3.000187 34 H 6.895625 6.163907 4.881155 4.280333 3.119699 35 H 7.095404 6.242060 4.996452 4.614710 3.563812 36 O 7.241636 6.310562 5.225883 5.128752 4.363055 37 H 6.475604 5.473018 4.455405 4.554741 3.985035 6 7 8 9 10 6 C 0.000000 7 C 1.519923 0.000000 8 C 2.524651 1.518173 0.000000 9 C 3.876343 2.559188 1.459531 0.000000 10 C 4.509050 3.039274 2.538375 1.423983 0.000000 11 C 5.890808 4.412846 3.804183 2.454964 1.384332 12 C 6.656516 5.231970 4.290260 2.833558 2.414151 13 C 6.277656 4.995508 3.777681 2.458736 2.802615 14 C 4.999767 3.829953 2.496204 1.424599 2.423792 15 H 5.046622 4.128350 2.695396 2.170933 3.414964 16 H 7.152430 5.945984 4.649139 3.445341 3.889675 17 N 8.073689 6.631381 5.720432 4.263981 3.720275 18 O 8.862095 7.474352 6.411589 4.990257 4.721825 19 O 8.622005 7.139665 6.425912 4.988977 4.123623 20 H 6.547180 5.068288 4.688677 3.441606 2.153767 21 H 4.160360 2.731950 2.781279 2.179242 1.088299 22 H 2.731107 2.169543 1.098633 2.122381 3.425371 23 H 2.127631 1.101481 2.154056 2.825499 2.817600 24 C 1.403857 2.543930 3.556040 4.836561 5.258730 25 C 2.441007 3.833883 4.739874 6.103535 6.626296 26 H 3.430505 4.709917 5.620258 6.926468 7.334509 27 H 2.161598 2.745414 3.758265 4.828946 4.983896 28 H 2.159473 2.753341 3.101757 4.341258 5.344413 29 H 3.420187 4.698094 5.185672 6.574479 7.563408 30 H 6.060455 7.570513 8.211987 9.669919 10.519711 31 H 5.129455 6.565625 7.292577 8.714286 9.568327 32 H 5.133836 6.567548 6.965404 8.405614 9.407963 33 O 2.448659 1.458147 2.419126 2.995687 3.306241 34 H 2.560077 1.982010 3.253894 3.894951 4.026368 35 H 2.784698 2.250878 1.299604 2.197247 3.098744 36 O 3.582731 3.404255 2.659833 3.356212 4.065630 37 H 3.200919 3.408716 3.043770 4.008142 4.675448 11 12 13 14 15 11 C 0.000000 12 C 1.407899 0.000000 13 C 2.442217 1.408787 0.000000 14 C 2.795222 2.409591 1.383000 0.000000 15 H 3.885795 3.395687 2.136475 1.090582 0.000000 16 H 3.424322 2.164538 1.087155 2.154300 2.470903 17 N 2.456460 1.430431 2.457553 3.717171 4.591440 18 O 3.581172 2.308470 2.740763 4.122209 4.779281 19 O 2.740531 2.308967 3.582556 4.717862 5.677978 20 H 1.087108 2.161783 3.423199 3.882223 4.972774 21 H 2.129101 3.392408 3.890783 3.419394 4.328062 22 H 4.568493 4.798107 3.998233 2.621821 2.378685 23 H 4.158241 5.198864 5.228297 4.230347 4.731456 24 C 6.626329 7.520773 7.265791 6.038586 6.150600 25 C 7.996712 8.841330 8.492981 7.212928 7.186923 26 H 8.676073 9.584488 9.312680 8.071986 8.092970 27 H 6.290909 7.308083 7.235233 6.124283 6.401086 28 H 6.604294 7.033673 6.335656 5.011130 4.704535 29 H 8.883788 9.353198 8.608363 7.240711 6.807675 30 H 11.891904 12.501704 11.834852 10.456111 10.054442 31 H 10.928900 11.526029 10.865379 9.496810 9.112591 32 H 10.745119 11.207920 10.418284 9.036088 8.528366 33 O 4.515394 5.310227 5.145477 4.119025 4.457109 34 H 5.213558 6.124368 6.063235 5.071228 5.420432 35 H 4.282249 4.749634 4.242105 3.040881 3.156373 36 O 5.098958 5.523320 5.048466 4.000291 4.047006 37 H 5.815989 6.358225 5.913336 4.793414 4.798445 16 17 18 19 20 16 H 0.000000 17 N 2.677122 0.000000 18 O 2.435393 1.245848 0.000000 19 O 3.916363 1.245870 2.177787 0.000000 20 H 4.315867 2.672578 3.911818 2.431279 0.000000 21 H 4.977756 4.583678 5.672466 4.766944 2.458189 22 H 4.686446 6.202474 6.726720 7.043075 5.532945 23 H 6.256678 6.537028 7.501625 6.879065 4.627418 24 C 8.179765 8.910940 9.769612 9.356012 7.158002 25 C 9.353412 10.243317 11.059313 10.724976 8.547407 26 H 10.194187 10.960051 11.815003 11.375643 9.149720 27 H 8.207696 8.642788 9.581828 8.968805 6.694500 28 H 6.999441 8.427265 9.000902 9.170510 7.427563 29 H 9.224603 10.766425 11.323740 11.511298 9.677375 30 H 12.489943 13.931649 14.556763 14.598319 12.587552 31 H 11.524732 12.948602 13.572424 13.617298 11.632792 32 H 10.991854 12.628181 13.157877 13.390338 11.536609 33 O 6.064506 6.631500 7.469948 7.095821 5.103475 34 H 7.000400 7.406120 8.300433 7.767039 5.665826 35 H 5.058095 6.133870 6.800972 6.824931 5.118554 36 O 5.772508 6.808087 7.431129 7.464401 5.850989 37 H 6.665729 7.671591 8.339994 8.281103 6.513469 21 22 23 24 25 21 H 0.000000 22 H 3.799959 0.000000 23 H 2.171517 3.072108 0.000000 24 C 4.721871 3.931956 2.580601 0.000000 25 C 6.115743 4.908410 3.972822 1.394730 0.000000 26 H 6.743508 5.879967 4.655812 2.166830 1.089890 27 H 4.305087 4.389337 2.322368 1.091100 2.147465 28 H 5.336092 2.517097 3.794264 3.395173 3.875012 29 H 7.425604 4.631851 5.525462 3.878994 3.419476 30 H 10.191050 7.860863 8.068924 5.647217 4.374010 31 H 9.263802 6.877094 7.190108 5.046812 4.029247 32 H 9.236604 6.457915 7.231346 5.054092 4.034772 33 O 3.032384 2.772788 2.081096 3.582564 4.747998 34 H 3.540096 3.620563 2.342397 3.468977 4.540249 35 H 3.271042 1.885512 2.522969 3.389305 4.471655 36 O 4.175388 3.102231 3.436620 3.731172 4.589114 37 H 4.601879 3.434520 3.422053 3.065444 3.759228 26 27 28 29 30 26 H 0.000000 27 H 2.483853 0.000000 28 H 4.964813 4.304079 0.000000 29 H 4.317347 4.970053 2.453126 0.000000 30 H 4.445879 6.521116 5.973293 3.634352 0.000000 31 H 4.467447 6.039515 4.670716 2.340129 1.791907 32 H 4.475296 6.049801 4.675511 2.341539 1.791760 33 O 5.666040 3.853408 2.827290 5.003097 8.123817 34 H 5.396430 3.723308 3.121941 4.981285 7.885176 35 H 5.210310 3.463167 3.768128 5.405312 8.031310 36 O 5.114512 3.662547 4.755309 5.939826 8.067102 37 H 4.211798 3.043732 4.572524 5.418950 7.251675 31 32 33 34 35 31 H 0.000000 32 H 1.798019 0.000000 33 O 6.858656 7.142301 0.000000 34 H 6.583476 7.089342 0.967223 0.000000 35 H 7.382553 6.819021 3.520839 4.217178 0.000000 36 O 7.715483 6.929593 4.783161 5.381345 1.360234 37 H 7.007955 6.229287 4.850576 5.308564 1.850261 36 37 36 O 0.000000 37 H 0.966675 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.983185 -1.009834 -0.460017 2 8 0 -6.258454 -0.115876 0.388968 3 6 0 -4.922725 0.063597 0.146672 4 6 0 -4.209709 -0.572748 -0.881073 5 6 0 -2.842814 -0.313235 -1.036181 6 6 0 -2.160862 0.572361 -0.191708 7 6 0 -0.674697 0.840970 -0.362971 8 6 0 0.174600 -0.373183 -0.032250 9 6 0 1.627157 -0.244530 -0.093530 10 6 0 2.316407 0.975696 0.158879 11 6 0 3.698815 1.041930 0.189494 12 6 0 4.457510 -0.122217 -0.037047 13 6 0 3.814630 -1.349081 -0.294319 14 6 0 2.432714 -1.397484 -0.319929 15 1 0 1.940679 -2.349215 -0.523594 16 1 0 4.408757 -2.241329 -0.475467 17 7 0 5.886267 -0.057206 -0.013350 18 8 0 6.542604 -1.096728 -0.215223 19 8 0 6.439265 1.036685 0.209779 20 1 0 4.206630 1.983778 0.381459 21 1 0 1.750774 1.889411 0.330866 22 1 0 -0.172090 -1.257996 -0.583529 23 1 0 -0.409698 1.671654 0.310082 24 6 0 -2.895038 1.204520 0.824252 25 6 0 -4.256259 0.956608 1.000005 26 1 0 -4.818245 1.452802 1.791095 27 1 0 -2.394565 1.906900 1.492601 28 1 0 -2.305317 -0.811827 -1.842914 29 1 0 -4.699612 -1.265394 -1.561042 30 1 0 -8.013311 -0.998660 -0.092448 31 1 0 -6.961591 -0.668293 -1.505131 32 1 0 -6.580801 -2.031231 -0.395955 33 8 0 -0.382862 1.258159 -1.729345 34 1 0 -0.960752 2.003987 -1.942188 35 1 0 -0.094472 -0.666110 1.204991 36 8 0 -0.373927 -0.977143 2.499363 37 1 0 -1.292533 -0.699040 2.614611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0571974 0.0961104 0.0956179 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.7160196321 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.51D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999497 0.031713 0.000140 0.000247 Ang= 3.63 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25456707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1313. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2838 344. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 5.33D-15 for 1967 1966. Error on total polarization charges = 0.02725 SCF Done: E(RB3LYP) = -1012.24867861 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0062 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 0.000004569 0.000004763 0.000004039 2 8 0.000009761 0.000004772 0.000010869 3 6 -0.000030004 0.000013943 -0.000049037 4 6 -0.000048741 -0.000013586 0.000048239 5 6 0.000029164 0.000089283 -0.000002093 6 6 -0.000009037 -0.000187760 -0.000151602 7 6 -0.000003212 0.000016646 -0.000055946 8 6 -0.000013475 -0.000006520 0.000082114 9 6 0.000089469 0.000044044 0.000080472 10 6 -0.000046741 -0.000041839 -0.000003866 11 6 0.000024294 -0.000004690 -0.000012671 12 6 -0.000035703 0.000000677 -0.000001599 13 6 0.000006256 0.000004084 0.000018040 14 6 -0.000012258 0.000004149 -0.000020338 15 1 0.000004741 -0.000001324 0.000013799 16 1 0.000004368 -0.000004824 0.000006772 17 7 0.000047132 -0.000004371 0.000002906 18 8 -0.000025698 -0.000007110 0.000006121 19 8 -0.000007260 0.000009032 -0.000000782 20 1 -0.000003039 0.000002378 -0.000001032 21 1 -0.000001103 0.000011548 -0.000007899 22 1 0.000013672 0.000001732 -0.000014865 23 1 0.000025599 0.000061884 -0.000031217 24 6 -0.000069362 0.000118956 0.000033403 25 6 0.000042048 -0.000009235 0.000026713 26 1 0.000004472 0.000006738 -0.000010845 27 1 -0.000005832 0.000010809 0.000028301 28 1 -0.000006993 0.000017259 0.000050963 29 1 -0.000007430 -0.000006580 -0.000005446 30 1 0.000000690 0.000000316 0.000002303 31 1 -0.000000284 -0.000005651 -0.000002194 32 1 0.000010255 0.000000711 0.000010474 33 8 -0.000057047 -0.000057248 0.000036351 34 1 0.000023443 -0.000000106 0.000001936 35 1 -0.000128547 0.000106258 -0.000018897 36 8 0.000112686 -0.000022349 -0.000049234 37 1 0.000059147 -0.000156792 -0.000024257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187760 RMS 0.000045231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599558 RMS 0.000089809 Search for a saddle point. Step number 86 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06034 0.00081 0.00101 0.00301 0.00368 Eigenvalues --- 0.00383 0.00587 0.00619 0.01365 0.01465 Eigenvalues --- 0.01704 0.01719 0.01777 0.01803 0.01837 Eigenvalues --- 0.01994 0.02033 0.02085 0.02153 0.02286 Eigenvalues --- 0.02303 0.02402 0.02451 0.02533 0.02749 Eigenvalues --- 0.02795 0.02811 0.02864 0.03218 0.04282 Eigenvalues --- 0.04407 0.04816 0.05426 0.06445 0.06719 Eigenvalues --- 0.07625 0.07839 0.08309 0.08406 0.09570 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11408 Eigenvalues --- 0.11738 0.11764 0.12366 0.12458 0.12555 Eigenvalues --- 0.12855 0.15274 0.16159 0.17089 0.17319 Eigenvalues --- 0.17834 0.18082 0.18175 0.18419 0.18850 Eigenvalues --- 0.19432 0.19809 0.21070 0.21797 0.21929 Eigenvalues --- 0.22177 0.24221 0.25587 0.27989 0.29332 Eigenvalues --- 0.32077 0.32680 0.33001 0.33155 0.33933 Eigenvalues --- 0.34092 0.34295 0.34549 0.35489 0.35680 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36522 Eigenvalues --- 0.36713 0.36786 0.37436 0.39413 0.40385 Eigenvalues --- 0.41149 0.41963 0.44203 0.44868 0.45252 Eigenvalues --- 0.45912 0.46425 0.49085 0.49881 0.50397 Eigenvalues --- 0.51796 0.52326 0.52349 0.52582 0.68035 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D35 1 0.82223 -0.52406 0.06298 0.05600 -0.05528 D44 D38 D32 R16 R17 1 0.05463 -0.05220 -0.05163 -0.04857 0.04774 RFO step: Lambda0=3.539251345D-08 Lambda=-5.07627921D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02741467 RMS(Int)= 0.00065694 Iteration 2 RMS(Cart)= 0.00068941 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70249 -0.00002 0.00000 -0.00004 -0.00004 2.70245 R2 2.06698 -0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07817 -0.00000 0.00000 0.00000 0.00000 2.07817 R4 2.07807 0.00000 0.00000 0.00002 0.00002 2.07809 R5 2.58768 -0.00002 0.00000 -0.00000 -0.00000 2.58767 R6 2.65208 -0.00001 0.00000 -0.00005 -0.00005 2.65203 R7 2.65224 -0.00000 0.00000 0.00003 0.00003 2.65227 R8 2.64549 0.00007 0.00000 0.00017 0.00017 2.64565 R9 2.05461 0.00001 0.00000 0.00001 0.00001 2.05462 R10 2.64729 -0.00007 0.00000 -0.00014 -0.00014 2.64715 R11 2.05999 -0.00005 0.00000 -0.00005 -0.00005 2.05994 R12 2.87224 0.00006 0.00000 -0.00005 -0.00005 2.87218 R13 2.65290 0.00010 0.00000 0.00028 0.00028 2.65319 R14 2.86893 0.00011 0.00000 -0.00075 -0.00075 2.86818 R15 2.08150 0.00000 0.00000 -0.00014 -0.00014 2.08136 R16 2.75550 -0.00008 0.00000 0.00071 0.00071 2.75621 R17 2.75811 0.00004 0.00000 0.00051 0.00051 2.75863 R18 2.07612 0.00001 0.00000 0.00012 0.00012 2.07624 R19 2.45590 -0.00005 0.00000 -0.00022 -0.00022 2.45568 R20 2.69094 -0.00004 0.00000 -0.00025 -0.00025 2.69069 R21 2.69210 -0.00001 0.00000 0.00001 0.00001 2.69211 R22 2.61601 0.00002 0.00000 0.00014 0.00014 2.61615 R23 2.05659 0.00001 0.00000 -0.00004 -0.00004 2.05655 R24 2.66054 -0.00001 0.00000 -0.00014 -0.00014 2.66040 R25 2.05434 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66222 -0.00002 0.00000 -0.00006 -0.00006 2.66216 R27 2.70312 0.00001 0.00000 0.00022 0.00022 2.70334 R28 2.61349 -0.00001 0.00000 -0.00001 -0.00001 2.61349 R29 2.05443 0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06090 -0.00001 0.00000 -0.00001 -0.00001 2.06089 R31 2.35431 -0.00001 0.00000 -0.00008 -0.00008 2.35423 R32 2.35435 0.00000 0.00000 -0.00009 -0.00009 2.35426 R33 3.93270 0.00002 0.00000 -0.00056 -0.00056 3.93214 R34 2.63566 -0.00005 0.00000 -0.00017 -0.00017 2.63549 R35 2.06188 0.00002 0.00000 0.00002 0.00002 2.06190 R36 2.05959 -0.00001 0.00000 -0.00001 -0.00001 2.05958 R37 1.82779 -0.00002 0.00000 -0.00000 -0.00000 1.82779 R38 2.57047 -0.00001 0.00000 0.00016 0.00016 2.57063 R39 1.82675 -0.00009 0.00000 -0.00012 -0.00012 1.82663 A1 1.84563 -0.00000 0.00000 0.00000 0.00000 1.84564 A2 1.93916 0.00001 0.00000 0.00012 0.00012 1.93928 A3 1.93970 -0.00003 0.00000 -0.00013 -0.00013 1.93957 A4 1.91207 0.00000 0.00000 -0.00004 -0.00004 1.91203 A5 1.91190 0.00001 0.00000 0.00006 0.00006 1.91196 A6 1.91415 0.00000 0.00000 -0.00001 -0.00001 1.91413 A7 2.06147 -0.00002 0.00000 -0.00004 -0.00004 2.06143 A8 2.17212 0.00002 0.00000 0.00006 0.00006 2.17218 A9 2.02530 -0.00002 0.00000 -0.00006 -0.00006 2.02524 A10 2.08575 0.00000 0.00000 -0.00000 -0.00000 2.08575 A11 2.08650 0.00001 0.00000 0.00004 0.00004 2.08655 A12 2.11522 -0.00001 0.00000 -0.00004 -0.00004 2.11518 A13 2.08146 -0.00000 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0.00001 0.00000 0.00023 0.00023 0.00002 D8 0.00578 -0.00001 0.00000 -0.00044 -0.00044 0.00534 D9 -3.13590 0.00000 0.00000 0.00004 0.00004 -3.13587 D10 -3.13765 -0.00001 0.00000 -0.00020 -0.00020 -3.13785 D11 -0.00265 -0.00001 0.00000 -0.00023 -0.00023 -0.00288 D12 -0.00148 -0.00000 0.00000 -0.00003 -0.00003 -0.00150 D13 3.13352 -0.00001 0.00000 -0.00005 -0.00005 3.13347 D14 -0.00303 0.00002 0.00000 0.00099 0.00099 -0.00203 D15 -3.13592 0.00001 0.00000 0.00082 0.00082 -3.13509 D16 3.13866 0.00001 0.00000 0.00052 0.00052 3.13918 D17 0.00577 0.00000 0.00000 0.00035 0.00035 0.00612 D18 3.13496 0.00003 0.00000 0.00376 0.00376 3.13872 D19 -0.00400 -0.00003 0.00000 -0.00103 -0.00104 -0.00503 D20 -0.01543 0.00004 0.00000 0.00393 0.00393 -0.01149 D21 3.12880 -0.00002 0.00000 -0.00086 -0.00086 3.12794 D22 -1.18114 0.00005 0.00000 0.01337 0.01337 -1.16778 D23 2.99633 -0.00004 0.00000 0.01180 0.01180 3.00813 D24 0.94337 0.00000 0.00000 0.01358 0.01358 0.95694 D25 1.95774 0.00011 0.00000 0.01831 0.01831 1.97604 D26 -0.14798 0.00002 0.00000 0.01674 0.01674 -0.13124 D27 -2.20094 0.00006 0.00000 0.01852 0.01852 -2.18242 D28 0.00843 0.00002 0.00000 0.00055 0.00055 0.00898 D29 -3.13171 0.00002 0.00000 0.00018 0.00018 -3.13154 D30 -3.13054 -0.00004 0.00000 -0.00422 -0.00422 -3.13476 D31 0.01250 -0.00003 0.00000 -0.00460 -0.00460 0.00790 D32 -3.09392 0.00007 0.00000 0.00894 0.00894 -3.08499 D33 0.90836 0.00006 0.00000 0.01091 0.01092 0.91927 D34 -1.03641 -0.00002 0.00000 0.01189 0.01189 -1.02452 D35 -1.01007 0.00011 0.00000 0.01002 0.01002 -1.00005 D36 2.99221 0.00011 0.00000 0.01200 0.01200 3.00421 D37 1.04744 0.00002 0.00000 0.01297 0.01297 1.06042 D38 1.04620 0.00007 0.00000 0.00856 0.00856 1.05476 D39 -1.23471 0.00006 0.00000 0.01053 0.01054 -1.22417 D40 3.10371 -0.00003 0.00000 0.01151 0.01151 3.11522 D41 0.93182 -0.00013 0.00000 -0.00011 -0.00011 0.93172 D42 3.09373 0.00013 0.00000 0.00251 0.00251 3.09624 D43 0.51676 0.00010 0.00000 -0.00540 -0.00541 0.51135 D44 -2.70728 0.00007 0.00000 -0.00549 -0.00550 -2.71278 D45 2.79489 0.00004 0.00000 -0.00714 -0.00713 2.78776 D46 -0.42915 0.00001 0.00000 -0.00722 -0.00722 -0.43637 D47 -1.54399 -0.00019 0.00000 -0.01387 -0.01387 -1.55786 D48 1.51515 -0.00021 0.00000 -0.01396 -0.01396 1.50120 D49 0.53484 0.00013 0.00000 0.09242 0.09240 0.62724 D50 2.74002 0.00013 0.00000 0.09589 0.09587 2.83590 D51 -1.50250 -0.00005 0.00000 0.08954 0.08957 -1.41292 D52 3.05684 -0.00003 0.00000 -0.00010 -0.00010 3.05674 D53 -0.08830 -0.00003 0.00000 -0.00104 -0.00104 -0.08934 D54 -0.00479 -0.00000 0.00000 0.00001 0.00001 -0.00479 D55 3.13326 -0.00000 0.00000 -0.00093 -0.00093 3.13232 D56 -3.06093 0.00005 0.00000 0.00044 0.00044 -3.06049 D57 0.08437 0.00001 0.00000 -0.00035 -0.00035 0.08403 D58 0.00365 0.00002 0.00000 0.00038 0.00038 0.00403 D59 -3.13424 -0.00001 0.00000 -0.00041 -0.00041 -3.13465 D60 0.00284 -0.00001 0.00000 -0.00032 -0.00032 0.00252 D61 3.13891 0.00000 0.00000 -0.00058 -0.00058 3.13833 D62 -3.13526 -0.00001 0.00000 0.00061 0.00061 -3.13465 D63 0.00081 0.00000 0.00000 0.00034 0.00034 0.00116 D64 0.00048 0.00002 0.00000 0.00026 0.00026 0.00074 D65 3.13587 0.00002 0.00000 0.00016 0.00016 3.13602 D66 -3.13566 0.00000 0.00000 0.00052 0.00052 -3.13514 D67 -0.00027 0.00001 0.00000 0.00041 0.00041 0.00014 D68 -0.00160 -0.00000 0.00000 0.00011 0.00011 -0.00148 D69 3.13362 0.00001 0.00000 0.00051 0.00051 3.13413 D70 -3.13699 -0.00001 0.00000 0.00022 0.00022 -3.13677 D71 -0.00177 -0.00000 0.00000 0.00062 0.00062 -0.00115 D72 3.14108 -0.00001 0.00000 0.00178 0.00178 -3.14033 D73 0.00068 -0.00001 0.00000 0.00171 0.00171 0.00239 D74 -0.00670 -0.00001 0.00000 0.00167 0.00167 -0.00503 D75 3.13609 -0.00000 0.00000 0.00160 0.00160 3.13770 D76 -0.00056 -0.00002 0.00000 -0.00044 -0.00044 -0.00101 D77 3.13731 0.00002 0.00000 0.00035 0.00035 3.13766 D78 -3.13570 -0.00002 0.00000 -0.00085 -0.00085 -3.13655 D79 0.00218 0.00001 0.00000 -0.00006 -0.00006 0.00212 D80 -2.11430 -0.00003 0.00000 -0.00150 -0.00150 -2.11580 D81 -0.00579 -0.00001 0.00000 -0.00004 -0.00003 -0.00583 D82 -3.14067 0.00000 0.00000 -0.00001 -0.00001 -3.14068 D83 3.13436 -0.00001 0.00000 0.00034 0.00034 3.13469 D84 -0.00052 -0.00000 0.00000 0.00036 0.00036 -0.00016 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.243580 0.001800 NO RMS Displacement 0.027502 0.001200 NO Predicted change in Energy=-2.610483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977798 -0.997403 -0.689339 2 8 0 -6.259542 -0.354053 0.366750 3 6 0 -4.928843 -0.093079 0.176439 4 6 0 -4.215399 -0.414264 -0.988616 5 6 0 -2.853953 -0.099124 -1.073510 6 6 0 -2.177795 0.534365 -0.022906 7 6 0 -0.698660 0.869813 -0.121461 8 6 0 0.178326 -0.368349 -0.160147 9 6 0 1.627480 -0.193684 -0.181819 10 6 0 2.291450 0.918233 0.409910 11 6 0 3.672325 1.004476 0.458134 12 6 0 4.454735 -0.028285 -0.092509 13 6 0 3.837215 -1.144226 -0.690788 14 6 0 2.456550 -1.214565 -0.729484 15 1 0 1.984106 -2.079076 -1.197216 16 1 0 4.449497 -1.933604 -1.119620 17 7 0 5.881962 0.059832 -0.051046 18 8 0 6.559584 -0.862028 -0.544036 19 8 0 6.412138 1.055388 0.477964 20 1 0 4.160677 1.863315 0.911685 21 1 0 1.707282 1.731553 0.836063 22 1 0 -0.152175 -1.060212 -0.947059 23 1 0 -0.439804 1.478775 0.759028 24 6 0 -2.912625 0.854435 1.129834 25 6 0 -4.268349 0.545495 1.237495 26 1 0 -4.830764 0.798687 2.136066 27 1 0 -2.416862 1.356778 1.961939 28 1 0 -2.316511 -0.350126 -1.988065 29 1 0 -4.700869 -0.904159 -1.829125 30 1 0 -8.004762 -1.103625 -0.328153 31 1 0 -6.970520 -0.385794 -1.603269 32 1 0 -6.559178 -1.991038 -0.905514 33 8 0 -0.432621 1.667510 -1.313182 34 1 0 -1.025748 2.431377 -1.298118 35 1 0 -0.071419 -1.025090 0.933008 36 8 0 -0.317997 -1.727812 2.071360 37 1 0 -1.262611 -1.599297 2.231137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430074 0.000000 3 C 2.401164 1.369337 0.000000 4 C 2.839097 2.453398 1.403395 0.000000 5 C 4.237994 3.706396 2.422309 1.400019 0.000000 6 C 5.082369 4.195447 2.828726 2.446287 1.400810 7 C 6.575451 5.714859 4.348604 3.842950 2.547652 8 C 7.203185 6.459409 5.125646 4.471385 3.178275 9 C 8.657618 7.907702 6.566874 5.902440 4.570262 10 C 9.528744 8.645232 7.294511 6.787525 5.450754 11 C 10.897217 10.024766 8.675487 8.143837 6.793833 12 C 11.489047 10.729062 9.387655 8.724861 7.374571 13 C 10.816010 10.182694 8.871345 8.091114 6.783100 14 C 9.436933 8.826804 7.524790 6.724770 5.437279 15 H 9.041221 8.566179 7.322567 6.422536 5.228989 16 H 11.473652 10.926471 9.644717 8.798066 7.530460 17 N 12.918924 12.155738 10.814280 10.151872 8.796983 18 O 13.538839 12.861476 11.536652 10.793442 9.459231 19 O 13.596578 12.750309 11.402972 10.828448 9.465750 20 H 11.610883 10.667457 9.326706 8.885783 7.549649 21 H 9.230637 8.248653 6.913938 6.558363 5.272827 22 H 6.830776 6.286866 5.001415 4.114458 2.870415 23 H 7.139650 6.114123 4.791828 4.570883 3.417028 24 C 4.823311 3.639312 2.423196 2.791889 2.401551 25 C 3.665288 2.352070 1.403520 2.424770 2.785102 26 H 3.977261 2.549647 2.155227 3.407868 3.874948 27 H 5.776987 4.498640 3.405898 3.882924 3.394798 28 H 4.881932 4.592675 3.402269 2.146809 1.090072 29 H 2.547982 2.748443 2.175341 1.087260 2.151774 30 H 1.093797 2.022508 3.276750 3.907775 5.300510 31 H 1.099721 2.094629 2.724241 2.822996 4.160403 32 H 1.099676 2.094793 2.725961 2.826026 4.163682 33 O 7.094384 6.392331 5.053183 4.329957 3.006873 34 H 6.895944 6.158165 4.876613 4.285713 3.129891 35 H 7.094423 6.250104 5.003560 4.608504 3.553311 36 O 7.246234 6.332050 5.246235 5.126266 4.355905 37 H 6.446302 5.476850 4.464497 4.526595 3.962774 6 7 8 9 10 6 C 0.000000 7 C 1.519895 0.000000 8 C 2.526863 1.517777 0.000000 9 C 3.877554 2.558436 1.459802 0.000000 10 C 4.506532 3.037343 2.538808 1.423853 0.000000 11 C 5.888659 4.411300 3.804595 2.454897 1.384406 12 C 6.656716 5.231147 4.290442 2.833497 2.414151 13 C 6.280452 4.995462 3.777702 2.458762 2.802617 14 C 5.003515 3.830101 2.496103 1.424603 2.423697 15 H 5.052772 4.129217 2.694984 2.170926 3.414846 16 H 7.156441 5.946342 4.649033 3.445370 3.889679 17 N 8.073764 6.630657 5.720726 4.264035 3.720364 18 O 8.863593 7.473951 6.411828 4.990345 4.721897 19 O 8.620284 7.138431 6.426090 4.988833 4.123532 20 H 6.543378 5.066319 4.689164 3.441523 2.153827 21 H 4.155106 2.729102 2.782036 2.179217 1.088278 22 H 2.738589 2.169160 1.098697 2.122176 3.424457 23 H 2.126957 1.101409 2.153796 2.820633 2.809953 24 C 1.404005 2.543152 3.565562 4.840614 5.254023 25 C 2.441137 3.833357 4.749888 6.109143 6.622295 26 H 3.430637 4.709116 5.632544 6.932986 7.329381 27 H 2.161741 2.744068 3.770188 4.832839 4.976878 28 H 2.159495 2.754979 3.092868 4.340744 5.347179 29 H 3.420187 4.699019 5.184508 6.577719 7.564847 30 H 6.060506 7.570754 8.217773 9.676233 10.518774 31 H 5.129762 6.565710 7.293073 8.716824 9.567521 32 H 5.133534 6.568477 6.970126 8.412822 9.408921 33 O 2.448359 1.458525 2.418154 2.998006 3.309233 34 H 2.559694 1.982421 3.253189 3.895727 4.026260 35 H 2.789712 2.257431 1.299488 2.195526 3.103753 36 O 3.600312 3.420676 2.659718 3.348917 4.070771 37 H 3.235860 3.456771 3.051192 4.018797 4.720823 11 12 13 14 15 11 C 0.000000 12 C 1.407824 0.000000 13 C 2.442157 1.408756 0.000000 14 C 2.795119 2.409511 1.382997 0.000000 15 H 3.885687 3.395605 2.136452 1.090576 0.000000 16 H 3.424269 2.164538 1.087154 2.154312 2.470897 17 N 2.456444 1.430546 2.457645 3.717232 4.591505 18 O 3.581124 2.308548 2.740888 4.122325 4.779420 19 O 2.740358 2.308943 3.582529 4.717764 5.677902 20 H 1.087106 2.161718 3.423134 3.882117 4.972662 21 H 2.129053 3.392311 3.890757 3.419350 4.328019 22 H 4.567746 4.797786 3.998495 2.622329 2.379992 23 H 4.150313 5.191614 5.222546 4.225946 4.728693 24 C 6.620820 7.520061 7.271152 6.046972 6.164303 25 C 7.992019 8.842529 8.501388 7.224340 7.204817 26 H 8.669505 9.584932 9.322010 8.085141 8.113861 27 H 6.282017 7.304656 7.239161 6.132350 6.415129 28 H 6.609463 7.038927 6.338917 5.011327 4.702129 29 H 8.887340 9.359919 8.616979 7.248049 6.816791 30 H 11.891875 12.508035 11.847597 10.469595 10.073940 31 H 10.929428 11.530250 10.872671 9.503685 9.122358 32 H 10.747850 11.216936 10.433033 9.050815 8.548716 33 O 4.519708 5.315263 5.150217 4.122424 4.459925 34 H 5.214630 6.126919 6.066482 5.073721 5.423430 35 H 4.284888 4.746723 4.234185 3.031569 3.142280 36 O 5.098094 5.509055 5.023526 3.975709 4.013310 37 H 5.854636 6.368317 5.895164 4.769220 4.746048 16 17 18 19 20 16 H 0.000000 17 N 2.677237 0.000000 18 O 2.435578 1.245807 0.000000 19 O 3.916416 1.245821 2.177776 0.000000 20 H 4.315809 2.672494 3.911697 2.431036 0.000000 21 H 4.977732 4.583620 5.672404 4.766667 2.458094 22 H 4.687001 6.202270 6.726769 7.042490 5.531964 23 H 6.251313 6.529498 7.494582 6.870761 4.619047 24 C 8.187432 8.909020 9.770918 9.349681 7.148219 25 C 9.364975 10.243291 11.063413 10.719594 8.537639 26 H 10.207259 10.958643 11.818669 11.367411 9.136659 27 H 8.213982 8.637399 9.580167 8.957916 6.680092 28 H 7.002889 8.434161 9.007349 9.178567 7.433830 29 H 9.235386 10.774375 11.333624 11.517874 9.679770 30 H 12.506952 13.938132 14.567949 14.599937 12.583236 31 H 11.534575 12.953543 13.579856 13.619989 11.631295 32 H 11.010906 12.637964 13.172215 13.395886 11.535750 33 O 6.069643 6.637137 7.475365 7.101664 5.107520 34 H 7.004515 7.409176 8.303760 7.769812 5.666122 35 H 5.047510 6.130919 6.795473 6.824366 5.123863 36 O 5.740531 6.792626 7.408846 7.455188 5.856582 37 H 6.630800 7.681536 8.332580 8.307993 6.568309 21 22 23 24 25 21 H 0.000000 22 H 3.798822 0.000000 23 H 2.163286 3.072445 0.000000 24 C 4.711600 3.949613 2.577236 0.000000 25 C 6.105411 4.928839 3.969597 1.394640 0.000000 26 H 6.730994 5.903419 4.651805 2.166764 1.089884 27 H 4.291458 4.408278 2.317464 1.091113 2.147325 28 H 5.338538 2.504449 3.796503 3.395235 3.875054 29 H 7.423920 4.636056 5.525721 3.878906 3.419462 30 H 10.184175 7.877058 8.067177 5.647086 4.373972 31 H 9.259468 6.882971 7.190781 5.047230 4.029760 32 H 9.231745 6.474399 7.228904 5.053386 4.034152 33 O 3.033569 2.766435 2.080800 3.574890 4.741063 34 H 3.537504 3.616292 2.341502 3.455721 4.527731 35 H 3.282111 1.882128 2.536793 3.412303 4.491511 36 O 4.194629 3.095810 3.466880 3.779757 4.633415 37 H 4.675581 3.409488 3.509793 3.155347 3.823861 26 27 28 29 30 26 H 0.000000 27 H 2.483688 0.000000 28 H 4.964846 4.304199 0.000000 29 H 4.317325 4.969979 2.453035 0.000000 30 H 4.445833 6.520945 5.973213 3.634338 0.000000 31 H 4.468129 6.040122 4.670026 2.339023 1.791887 32 H 4.474505 6.048879 4.675974 2.342579 1.791804 33 O 5.656485 3.841899 2.841718 5.009752 8.123225 34 H 5.379353 3.703773 3.143065 4.991421 7.883128 35 H 5.236876 3.497585 3.745488 5.392199 8.033344 36 O 5.172276 3.732546 4.729800 5.924674 8.076734 37 H 4.300125 3.184830 4.524688 5.365684 7.228572 31 32 33 34 35 31 H 0.000000 32 H 1.798020 0.000000 33 O 6.858887 7.147438 0.000000 34 H 6.585582 7.094416 0.967223 0.000000 35 H 7.378279 6.812065 3.525044 4.223250 0.000000 36 O 7.717511 6.919783 4.795464 5.399366 1.360318 37 H 6.982513 6.168116 4.891126 5.362656 1.853049 36 37 36 O 0.000000 37 H 0.966613 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989379 -0.970656 -0.502517 2 8 0 -6.262159 -0.119835 0.387634 3 6 0 -4.925584 0.065789 0.154840 4 6 0 -4.214304 -0.523419 -0.901773 5 6 0 -2.846286 -0.261869 -1.043801 6 6 0 -2.161338 0.578925 -0.157134 7 6 0 -0.675180 0.854906 -0.316037 8 6 0 0.176081 -0.376817 -0.067321 9 6 0 1.628621 -0.239544 -0.115362 10 6 0 2.313142 0.964092 0.216372 11 6 0 3.695305 1.032306 0.255762 12 6 0 4.458319 -0.112895 -0.041381 13 6 0 3.820181 -1.322825 -0.378191 14 6 0 2.438520 -1.373404 -0.411878 15 1 0 1.950118 -2.311800 -0.676893 16 1 0 4.417666 -2.200213 -0.612936 17 7 0 5.886890 -0.045275 -0.008604 18 8 0 6.547209 -1.067433 -0.275454 19 8 0 6.435484 1.033465 0.287089 20 1 0 4.199550 1.961673 0.508374 21 1 0 1.744272 1.863655 0.443355 22 1 0 -0.165552 -1.221715 -0.680973 23 1 0 -0.407270 1.641526 0.406843 24 6 0 -2.893972 1.164685 0.887549 25 6 0 -4.256232 0.914193 1.050410 26 1 0 -4.816861 1.374197 1.864007 27 1 0 -2.391226 1.831969 1.589336 28 1 0 -2.310515 -0.722859 -1.873678 29 1 0 -4.706469 -1.180672 -1.614463 30 1 0 -8.019761 -0.972894 -0.135500 31 1 0 -6.965764 -0.581016 -1.530627 32 1 0 -6.590599 -1.995341 -0.485729 33 8 0 -0.387892 1.358207 -1.654487 34 1 0 -0.965102 2.117123 -1.816952 35 1 0 -0.091600 -0.765345 1.143489 36 8 0 -0.357250 -1.188536 2.408718 37 1 0 -1.299626 -1.009103 2.527342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0577063 0.0961039 0.0954898 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.2975882992 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.56D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999473 -0.032468 -0.000150 -0.000133 Ang= -3.72 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2791 2381. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2079 234. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24868871 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0062 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 0.000001164 -0.000002583 0.000001576 2 8 -0.000002546 0.000004617 -0.000003113 3 6 0.000003011 -0.000007096 0.000015303 4 6 0.000004649 0.000000432 -0.000004861 5 6 -0.000003391 -0.000017527 0.000006306 6 6 -0.000000273 0.000018331 -0.000003901 7 6 0.000003783 0.000002554 0.000008416 8 6 -0.000015097 0.000002373 -0.000019690 9 6 -0.000001860 0.000001257 -0.000008674 10 6 0.000003876 0.000005949 0.000005653 11 6 -0.000003766 0.000001063 0.000001303 12 6 0.000005272 0.000001640 -0.000002645 13 6 0.000000493 -0.000000558 0.000001921 14 6 0.000000898 -0.000000804 0.000002706 15 1 -0.000000399 0.000000422 -0.000001439 16 1 -0.000001054 0.000001770 0.000000121 17 7 -0.000005869 0.000000400 0.000001996 18 8 0.000004583 0.000001456 -0.000003099 19 8 0.000000292 -0.000000183 0.000002748 20 1 -0.000000116 0.000001449 -0.000001449 21 1 -0.000001908 -0.000000367 -0.000000597 22 1 0.000005286 -0.000000559 -0.000001686 23 1 -0.000000389 -0.000002134 0.000001739 24 6 0.000022600 -0.000015373 0.000007619 25 6 -0.000005291 -0.000003368 -0.000002195 26 1 -0.000000549 0.000000483 0.000000006 27 1 0.000000396 -0.000006433 -0.000003279 28 1 0.000003671 0.000004527 -0.000004511 29 1 0.000001378 -0.000000081 0.000002454 30 1 0.000000369 -0.000001926 0.000000407 31 1 -0.000000541 0.000000469 -0.000001375 32 1 0.000000258 -0.000001233 -0.000002563 33 8 -0.000006210 -0.000017451 -0.000001032 34 1 0.000007500 0.000008265 -0.000002992 35 1 0.000021894 -0.000023830 0.000007501 36 8 -0.000039911 0.000027369 0.000031129 37 1 -0.000002203 0.000016679 -0.000029802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039911 RMS 0.000009111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000160109 RMS 0.000022211 Search for a saddle point. Step number 87 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06032 0.00019 0.00210 0.00327 0.00367 Eigenvalues --- 0.00389 0.00590 0.00692 0.01365 0.01467 Eigenvalues --- 0.01704 0.01719 0.01771 0.01802 0.01836 Eigenvalues --- 0.01994 0.02034 0.02084 0.02153 0.02288 Eigenvalues --- 0.02314 0.02403 0.02448 0.02506 0.02749 Eigenvalues --- 0.02796 0.02811 0.02864 0.03217 0.04099 Eigenvalues --- 0.04362 0.04795 0.05421 0.06342 0.06582 Eigenvalues --- 0.07626 0.07803 0.08309 0.08406 0.09497 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11392 Eigenvalues --- 0.11737 0.11748 0.12327 0.12453 0.12554 Eigenvalues --- 0.12807 0.15283 0.16111 0.17115 0.17318 Eigenvalues --- 0.17816 0.18083 0.18188 0.18419 0.18850 Eigenvalues --- 0.19432 0.19813 0.21090 0.21790 0.21920 Eigenvalues --- 0.22167 0.24202 0.25588 0.27992 0.29331 Eigenvalues --- 0.32076 0.32680 0.33002 0.33155 0.33932 Eigenvalues --- 0.34092 0.34293 0.34549 0.35489 0.35680 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36522 Eigenvalues --- 0.36713 0.36786 0.37435 0.39411 0.40384 Eigenvalues --- 0.41152 0.41963 0.44202 0.44869 0.45248 Eigenvalues --- 0.45913 0.46426 0.49083 0.49881 0.50379 Eigenvalues --- 0.51798 0.52326 0.52347 0.52582 0.68036 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D35 1 0.82227 -0.52387 0.06207 0.05595 -0.05436 D44 D38 D32 D33 D39 1 0.05393 -0.05119 -0.05074 0.04917 0.04872 RFO step: Lambda0=8.219512616D-09 Lambda=-4.28906625D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01017203 RMS(Int)= 0.00024322 Iteration 2 RMS(Cart)= 0.00026071 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70245 0.00000 0.00000 -0.00002 -0.00002 2.70243 R2 2.06698 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07817 0.00000 0.00000 0.00003 0.00003 2.07820 R4 2.07809 0.00000 0.00000 0.00001 0.00001 2.07809 R5 2.58767 0.00000 0.00000 0.00008 0.00008 2.58775 R6 2.65203 0.00001 0.00000 -0.00010 -0.00010 2.65193 R7 2.65227 -0.00000 0.00000 0.00007 0.00007 2.65234 R8 2.64565 -0.00000 0.00000 0.00010 0.00010 2.64576 R9 2.05462 -0.00000 0.00000 -0.00001 -0.00001 2.05461 R10 2.64715 -0.00000 0.00000 -0.00012 -0.00012 2.64702 R11 2.05994 0.00000 0.00000 -0.00000 -0.00000 2.05993 R12 2.87218 -0.00002 0.00000 0.00021 0.00021 2.87239 R13 2.65319 -0.00001 0.00000 -0.00001 -0.00001 2.65317 R14 2.86818 -0.00004 0.00000 0.00031 0.00031 2.86850 R15 2.08136 0.00000 0.00000 -0.00003 -0.00003 2.08133 R16 2.75621 0.00000 0.00000 -0.00072 -0.00072 2.75549 R17 2.75863 0.00000 0.00000 -0.00002 -0.00002 2.75861 R18 2.07624 0.00000 0.00000 0.00001 0.00001 2.07625 R19 2.45568 0.00000 0.00000 -0.00079 -0.00079 2.45488 R20 2.69069 0.00001 0.00000 0.00004 0.00004 2.69073 R21 2.69211 0.00000 0.00000 -0.00003 -0.00003 2.69208 R22 2.61615 -0.00000 0.00000 -0.00001 -0.00001 2.61614 R23 2.05655 0.00000 0.00000 0.00001 0.00001 2.05656 R24 2.66040 0.00000 0.00000 0.00000 0.00000 2.66041 R25 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66216 0.00000 0.00000 0.00000 0.00000 2.66217 R27 2.70334 -0.00000 0.00000 -0.00001 -0.00001 2.70333 R28 2.61349 0.00000 0.00000 0.00001 0.00001 2.61350 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R31 2.35423 0.00000 0.00000 0.00000 0.00000 2.35424 R32 2.35426 0.00000 0.00000 -0.00000 -0.00000 2.35426 R33 3.93214 -0.00000 0.00000 -0.00004 -0.00005 3.93210 R34 2.63549 0.00000 0.00000 -0.00004 -0.00004 2.63545 R35 2.06190 -0.00000 0.00000 -0.00007 -0.00007 2.06184 R36 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R37 1.82779 0.00000 0.00000 0.00001 0.00001 1.82780 R38 2.57063 -0.00001 0.00000 0.00061 0.00061 2.57124 R39 1.82663 -0.00000 0.00000 -0.00002 -0.00002 1.82662 A1 1.84564 -0.00000 0.00000 0.00002 0.00002 1.84566 A2 1.93928 -0.00000 0.00000 -0.00006 -0.00006 1.93923 A3 1.93957 0.00000 0.00000 0.00010 0.00010 1.93967 A4 1.91203 -0.00000 0.00000 0.00001 0.00001 1.91204 A5 1.91196 -0.00000 0.00000 -0.00003 -0.00003 1.91193 A6 1.91413 -0.00000 0.00000 -0.00005 -0.00005 1.91409 A7 2.06143 -0.00000 0.00000 -0.00006 -0.00006 2.06136 A8 2.17218 -0.00000 0.00000 -0.00000 -0.00000 2.17218 A9 2.02524 0.00000 0.00000 0.00002 0.00002 2.02526 A10 2.08575 0.00000 0.00000 -0.00001 -0.00001 2.08574 A11 2.08655 0.00000 0.00000 -0.00002 -0.00002 2.08652 A12 2.11518 -0.00000 0.00000 0.00004 0.00004 2.11522 A13 2.08146 -0.00000 0.00000 -0.00001 -0.00001 2.08144 A14 2.12434 -0.00001 0.00000 -0.00000 -0.00000 2.12434 A15 2.06973 0.00001 0.00000 0.00022 0.00022 2.06995 A16 2.08908 -0.00000 0.00000 -0.00022 -0.00022 2.08886 A17 2.11873 0.00001 0.00000 -0.00031 -0.00031 2.11842 A18 2.05583 0.00001 0.00000 0.00006 0.00006 2.05589 A19 2.10862 -0.00002 0.00000 0.00025 0.00025 2.10887 A20 1.96484 -0.00007 0.00000 -0.00148 -0.00148 1.96336 A21 1.87435 0.00001 0.00000 0.00046 0.00046 1.87481 A22 1.92965 0.00004 0.00000 0.00056 0.00056 1.93020 A23 1.91305 0.00000 0.00000 -0.00009 -0.00009 1.91297 A24 1.89647 0.00003 0.00000 0.00018 0.00018 1.89665 A25 2.06731 0.00001 0.00000 0.00019 0.00019 2.06750 A26 1.93708 0.00003 0.00000 -0.00043 -0.00042 1.93666 A27 1.85437 -0.00011 0.00000 -0.00277 -0.00277 1.85160 A28 1.94264 -0.00002 0.00000 0.00037 0.00037 1.94300 A29 1.83770 0.00008 0.00000 0.00072 0.00072 1.83842 A30 1.79922 0.00002 0.00000 0.00209 0.00209 1.80131 A31 2.15338 -0.00001 0.00000 -0.00016 -0.00016 2.15323 A32 2.09172 0.00001 0.00000 0.00016 0.00016 2.09189 A33 2.03532 -0.00000 0.00000 0.00001 0.00001 2.03532 A34 2.12734 0.00000 0.00000 0.00001 0.00001 2.12735 A35 2.08983 -0.00000 0.00000 -0.00004 -0.00004 2.08979 A36 2.06601 0.00000 0.00000 0.00003 0.00003 2.06604 A37 2.08865 0.00000 0.00000 -0.00001 -0.00001 2.08864 A38 2.10810 -0.00000 0.00000 0.00001 0.00001 2.10812 A39 2.08642 -0.00000 0.00000 0.00000 0.00000 2.08642 A40 2.09856 -0.00000 0.00000 0.00000 0.00000 2.09856 A41 2.09202 -0.00000 0.00000 -0.00001 -0.00001 2.09202 A42 2.09258 0.00000 0.00000 0.00001 0.00001 2.09259 A43 2.08263 0.00000 0.00000 0.00002 0.00002 2.08265 A44 2.08957 -0.00000 0.00000 -0.00000 -0.00000 2.08957 A45 2.11097 -0.00000 0.00000 -0.00001 -0.00001 2.11095 A46 2.13386 -0.00000 0.00000 -0.00002 -0.00002 2.13385 A47 2.07240 0.00000 0.00000 0.00000 0.00000 2.07240 A48 2.07692 0.00000 0.00000 0.00001 0.00001 2.07694 A49 2.07786 0.00000 0.00000 -0.00000 -0.00000 2.07786 A50 2.07843 -0.00000 0.00000 0.00000 0.00000 2.07843 A51 2.12690 -0.00000 0.00000 -0.00000 -0.00000 2.12690 A52 2.11959 -0.00000 0.00000 -0.00006 -0.00006 2.11953 A53 2.08666 -0.00000 0.00000 0.00003 0.00003 2.08669 A54 2.07693 0.00000 0.00000 0.00003 0.00003 2.07697 A55 2.09427 -0.00000 0.00000 0.00004 0.00004 2.09431 A56 2.07847 0.00000 0.00000 -0.00003 -0.00003 2.07844 A57 2.11042 0.00000 0.00000 -0.00001 -0.00001 2.11042 A58 1.88321 0.00001 0.00000 0.00031 0.00031 1.88352 A59 1.62483 0.00000 0.00000 -0.00072 -0.00072 1.62411 A60 1.82015 -0.00006 0.00000 -0.00433 -0.00433 1.81583 A61 3.15127 -0.00016 0.00000 -0.00347 -0.00347 3.14780 A62 3.12853 0.00012 0.00000 0.00705 0.00705 3.13559 D1 -3.13968 -0.00000 0.00000 -0.00031 -0.00031 -3.13999 D2 -1.06641 -0.00000 0.00000 -0.00031 -0.00031 -1.06672 D3 1.07017 -0.00000 0.00000 -0.00034 -0.00034 1.06983 D4 -0.00012 -0.00000 0.00000 -0.00080 -0.00080 -0.00092 D5 3.13594 -0.00001 0.00000 -0.00100 -0.00100 3.13495 D6 3.14122 -0.00000 0.00000 -0.00013 -0.00013 3.14109 D7 0.00002 -0.00000 0.00000 -0.00012 -0.00012 -0.00011 D8 0.00534 0.00000 0.00000 0.00007 0.00007 0.00542 D9 -3.13587 -0.00000 0.00000 0.00008 0.00008 -3.13579 D10 -3.13785 0.00000 0.00000 0.00026 0.00026 -3.13760 D11 -0.00288 0.00000 0.00000 0.00012 0.00012 -0.00275 D12 -0.00150 0.00000 0.00000 0.00007 0.00007 -0.00143 D13 3.13347 0.00000 0.00000 -0.00006 -0.00006 3.13341 D14 -0.00203 -0.00000 0.00000 -0.00034 -0.00034 -0.00238 D15 -3.13509 -0.00000 0.00000 0.00011 0.00011 -3.13499 D16 3.13918 -0.00000 0.00000 -0.00035 -0.00035 3.13883 D17 0.00612 0.00000 0.00000 0.00010 0.00010 0.00622 D18 3.13872 -0.00001 0.00000 -0.00197 -0.00197 3.13676 D19 -0.00503 0.00001 0.00000 0.00045 0.00045 -0.00458 D20 -0.01149 -0.00001 0.00000 -0.00242 -0.00242 -0.01391 D21 3.12794 0.00000 0.00000 -0.00000 -0.00000 3.12793 D22 -1.16778 -0.00002 0.00000 -0.01156 -0.01156 -1.17934 D23 3.00813 0.00001 0.00000 -0.01087 -0.01087 2.99726 D24 0.95694 -0.00001 0.00000 -0.01196 -0.01196 0.94498 D25 1.97604 -0.00004 0.00000 -0.01405 -0.01405 1.96199 D26 -0.13124 -0.00001 0.00000 -0.01335 -0.01335 -0.14459 D27 -2.18242 -0.00002 0.00000 -0.01445 -0.01445 -2.19687 D28 0.00898 -0.00000 0.00000 -0.00030 -0.00030 0.00868 D29 -3.13154 -0.00001 0.00000 -0.00056 -0.00056 -3.13210 D30 -3.13476 0.00001 0.00000 0.00210 0.00210 -3.13266 D31 0.00790 0.00001 0.00000 0.00184 0.00184 0.00974 D32 -3.08499 0.00002 0.00000 -0.00040 -0.00040 -3.08539 D33 0.91927 0.00001 0.00000 -0.00070 -0.00070 0.91857 D34 -1.02452 0.00004 0.00000 -0.00148 -0.00148 -1.02600 D35 -1.00005 -0.00001 0.00000 -0.00083 -0.00083 -1.00088 D36 3.00421 -0.00002 0.00000 -0.00113 -0.00112 3.00308 D37 1.06042 0.00001 0.00000 -0.00191 -0.00191 1.05851 D38 1.05476 -0.00000 0.00000 -0.00025 -0.00025 1.05450 D39 -1.22417 -0.00001 0.00000 -0.00055 -0.00055 -1.22472 D40 3.11522 0.00002 0.00000 -0.00133 -0.00133 3.11389 D41 0.93172 0.00003 0.00000 0.00354 0.00354 0.93525 D42 3.09624 -0.00001 0.00000 0.00218 0.00218 3.09842 D43 0.51135 -0.00003 0.00000 0.00048 0.00048 0.51183 D44 -2.71278 -0.00003 0.00000 0.00064 0.00064 -2.71214 D45 2.78776 -0.00000 0.00000 0.00042 0.00042 2.78818 D46 -0.43637 0.00000 0.00000 0.00058 0.00058 -0.43579 D47 -1.55786 0.00005 0.00000 0.00339 0.00339 -1.55447 D48 1.50120 0.00005 0.00000 0.00355 0.00355 1.50474 D49 0.62724 -0.00001 0.00000 0.06080 0.06079 0.68803 D50 2.83590 -0.00002 0.00000 0.05874 0.05873 2.89463 D51 -1.41292 0.00003 0.00000 0.06200 0.06201 -1.35091 D52 3.05674 0.00000 0.00000 0.00003 0.00003 3.05677 D53 -0.08934 0.00000 0.00000 0.00015 0.00015 -0.08919 D54 -0.00479 0.00000 0.00000 -0.00013 -0.00013 -0.00491 D55 3.13232 -0.00000 0.00000 -0.00001 -0.00001 3.13232 D56 -3.06049 -0.00001 0.00000 -0.00026 -0.00026 -3.06074 D57 0.08403 -0.00000 0.00000 0.00002 0.00002 0.08405 D58 0.00403 -0.00000 0.00000 -0.00012 -0.00012 0.00391 D59 -3.13465 0.00000 0.00000 0.00016 0.00016 -3.13449 D60 0.00252 0.00000 0.00000 0.00022 0.00022 0.00274 D61 3.13833 -0.00000 0.00000 0.00007 0.00007 3.13840 D62 -3.13465 0.00000 0.00000 0.00010 0.00010 -3.13455 D63 0.00116 -0.00000 0.00000 -0.00005 -0.00005 0.00111 D64 0.00074 -0.00000 0.00000 -0.00007 -0.00007 0.00067 D65 3.13602 -0.00000 0.00000 -0.00001 -0.00001 3.13601 D66 -3.13514 0.00000 0.00000 0.00007 0.00007 -3.13507 D67 0.00014 0.00000 0.00000 0.00013 0.00013 0.00028 D68 -0.00148 -0.00000 0.00000 -0.00017 -0.00017 -0.00165 D69 3.13413 -0.00000 0.00000 -0.00016 -0.00016 3.13397 D70 -3.13677 0.00000 0.00000 -0.00022 -0.00022 -3.13699 D71 -0.00115 -0.00000 0.00000 -0.00022 -0.00022 -0.00137 D72 -3.14033 0.00000 0.00000 0.00099 0.00099 -3.13934 D73 0.00239 0.00000 0.00000 0.00099 0.00099 0.00338 D74 -0.00503 0.00000 0.00000 0.00105 0.00105 -0.00398 D75 3.13770 0.00000 0.00000 0.00105 0.00105 3.13875 D76 -0.00101 0.00000 0.00000 0.00026 0.00026 -0.00074 D77 3.13766 -0.00000 0.00000 -0.00001 -0.00001 3.13765 D78 -3.13655 0.00000 0.00000 0.00026 0.00026 -3.13629 D79 0.00212 -0.00000 0.00000 -0.00002 -0.00002 0.00210 D80 -2.11580 -0.00000 0.00000 -0.00219 -0.00219 -2.11799 D81 -0.00583 -0.00000 0.00000 0.00005 0.00005 -0.00578 D82 -3.14068 -0.00000 0.00000 0.00019 0.00019 -3.14050 D83 3.13469 0.00001 0.00000 0.00031 0.00031 3.13500 D84 -0.00016 0.00000 0.00000 0.00045 0.00045 0.00029 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.052487 0.001800 NO RMS Displacement 0.010110 0.001200 NO Predicted change in Energy=-2.166748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.976646 -0.997924 -0.688679 2 8 0 -6.255972 -0.362866 0.370760 3 6 0 -4.926247 -0.098215 0.178432 4 6 0 -4.215955 -0.408831 -0.991343 5 6 0 -2.855267 -0.090659 -1.077950 6 6 0 -2.177033 0.535902 -0.024619 7 6 0 -0.698079 0.872240 -0.124546 8 6 0 0.178290 -0.366733 -0.157297 9 6 0 1.627562 -0.193282 -0.180099 10 6 0 2.292347 0.920843 0.406587 11 6 0 3.673280 1.006447 0.454171 12 6 0 4.454936 -0.029107 -0.092289 13 6 0 3.836598 -1.147213 -0.685667 14 6 0 2.455876 -1.217011 -0.723541 15 1 0 1.982800 -2.083214 -1.187491 16 1 0 4.448300 -1.938694 -1.111436 17 7 0 5.882221 0.058313 -0.051503 18 8 0 6.559172 -0.865526 -0.541706 19 8 0 6.413126 1.055258 0.474152 20 1 0 4.162258 1.866945 0.903884 21 1 0 1.708731 1.736337 0.829342 22 1 0 -0.153280 -1.062123 -0.940652 23 1 0 -0.439231 1.484888 0.753366 24 6 0 -2.908695 0.845364 1.133015 25 6 0 -4.263486 0.533080 1.242475 26 1 0 -4.823535 0.778156 2.144774 27 1 0 -2.411124 1.341666 1.967614 28 1 0 -2.320086 -0.333220 -1.996100 29 1 0 -4.703201 -0.892809 -1.834239 30 1 0 -8.002216 -1.109208 -0.325063 31 1 0 -6.973451 -0.378038 -1.597057 32 1 0 -6.557096 -1.988840 -0.915301 33 8 0 -0.431805 1.664049 -1.319669 34 1 0 -1.023068 2.429418 -1.307376 35 1 0 -0.072930 -1.014510 0.940361 36 8 0 -0.326898 -1.700037 2.087921 37 1 0 -1.281676 -1.609707 2.208602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430063 0.000000 3 C 2.401144 1.369378 0.000000 4 C 2.839023 2.453387 1.403343 0.000000 5 C 4.237974 3.706434 2.422295 1.400074 0.000000 6 C 5.082310 4.195455 2.828694 2.446278 1.400745 7 C 6.575421 5.714979 4.348676 3.842906 2.547472 8 C 7.202352 6.455895 5.122608 4.472895 3.182182 9 C 8.656702 7.904575 6.564297 5.903496 4.573010 10 C 9.528667 8.644244 7.293740 6.788242 5.452056 11 C 10.896996 10.023573 8.674571 8.144479 6.795069 12 C 11.488052 10.726106 9.385343 8.725642 7.376610 13 C 10.814275 10.177976 8.867611 8.092110 6.786107 14 C 9.435131 8.821755 7.520705 6.725935 5.440819 15 H 9.038713 8.559503 7.317164 6.423907 5.233465 16 H 11.471406 10.920695 9.640190 8.799103 7.533820 17 N 12.917898 12.152836 10.812047 10.152570 8.798834 18 O 13.537263 12.857417 11.533526 10.794170 9.461482 19 O 13.596092 12.748639 11.401725 10.829062 9.467061 20 H 11.611155 10.667511 9.326793 8.886253 7.550201 21 H 9.231269 8.249450 6.914636 6.558852 5.273116 22 H 6.828318 6.281051 4.996267 4.115177 2.874600 23 H 7.140142 6.115149 4.792711 4.570976 3.416620 24 C 4.823329 3.639384 2.423239 2.791923 2.401533 25 C 3.665319 2.352149 1.403557 2.424747 2.785050 26 H 3.977285 2.549692 2.155243 3.407832 3.874902 27 H 5.776986 4.498692 3.405918 3.882922 3.394743 28 H 4.882082 4.592831 3.402336 2.146991 1.090070 29 H 2.547922 2.748446 2.175310 1.087253 2.151809 30 H 1.093799 2.022515 3.276767 3.907715 5.300507 31 H 1.099736 2.094591 2.724281 2.823407 4.160709 32 H 1.099679 2.094855 2.725873 2.825448 4.163302 33 O 7.093602 6.394282 5.054690 4.327172 3.001765 34 H 6.897430 6.164111 4.881737 4.283697 3.124161 35 H 7.093330 6.243323 4.997481 4.611180 3.559280 36 O 7.240278 6.315900 5.231252 5.125802 4.359528 37 H 6.418816 5.447559 4.437240 4.504636 3.947799 6 7 8 9 10 6 C 0.000000 7 C 1.520005 0.000000 8 C 2.525846 1.517942 0.000000 9 C 3.876961 2.558717 1.459793 0.000000 10 C 4.506604 3.037617 2.538711 1.423873 0.000000 11 C 5.888702 4.411542 3.804533 2.454916 1.384401 12 C 6.656337 5.231351 4.290445 2.833497 2.414140 13 C 6.279619 4.995632 3.777770 2.458744 2.802603 14 C 5.002504 3.830300 2.496198 1.424589 2.423706 15 H 5.051361 4.129367 2.695155 2.170916 3.414859 16 H 7.155406 5.946471 4.649132 3.445347 3.889663 17 N 8.073438 6.630850 5.720725 4.264031 3.720349 18 O 8.862994 7.474059 6.411882 4.990336 4.721882 19 O 8.620286 7.138709 6.426038 4.988839 4.123524 20 H 6.543731 5.066556 4.689075 3.441546 2.153829 21 H 4.155653 2.729340 2.781835 2.179218 1.088284 22 H 2.736490 2.169008 1.098704 2.122433 3.424661 23 H 2.127390 1.101394 2.153866 2.821214 2.810681 24 C 1.403998 2.543424 3.558589 4.835357 5.252069 25 C 2.441070 3.833524 4.743248 6.103750 6.620274 26 H 3.430586 4.709358 5.623927 6.925704 7.326489 27 H 2.161723 2.744452 3.760178 4.824906 4.973584 28 H 2.159300 2.754407 3.102290 4.347570 5.349778 29 H 3.420156 4.698878 5.188241 6.580584 7.566263 30 H 6.060480 7.570784 8.215844 9.674325 10.518292 31 H 5.129666 6.565956 7.295234 8.718906 9.568527 32 H 5.133477 6.568040 6.969306 8.411491 9.408841 33 O 2.448610 1.458143 2.418139 2.998215 3.309580 34 H 2.561739 1.982299 3.253368 3.895530 4.025599 35 H 2.786075 2.254920 1.299069 2.195796 3.102426 36 O 3.589603 3.413121 2.659684 3.351737 4.068948 37 H 3.223752 3.456043 3.045318 4.021917 4.735460 11 12 13 14 15 11 C 0.000000 12 C 1.407827 0.000000 13 C 2.442162 1.408758 0.000000 14 C 2.795146 2.409530 1.383003 0.000000 15 H 3.885715 3.395627 2.136468 1.090577 0.000000 16 H 3.424271 2.164538 1.087153 2.154307 2.470903 17 N 2.456438 1.430542 2.457648 3.717247 4.591525 18 O 3.581121 2.308546 2.740891 4.122334 4.779434 19 O 2.740353 2.308941 3.582534 4.717785 5.677927 20 H 1.087106 2.161720 3.423138 3.882143 4.972690 21 H 2.129072 3.392321 3.890750 3.419347 4.328013 22 H 4.568049 4.798176 3.998923 2.622751 2.380418 23 H 4.151045 5.192320 5.223169 4.226484 4.729114 24 C 6.618849 7.515925 7.264774 6.039769 6.155326 25 C 7.989854 8.837903 8.494262 7.216500 7.194847 26 H 8.666379 9.578421 9.312161 8.074512 8.100470 27 H 6.278762 7.298287 7.229692 6.121832 6.402425 28 H 6.612032 7.043998 6.347013 5.020987 4.714992 29 H 8.888725 9.362257 8.620447 7.251976 6.821873 30 H 11.891191 12.506056 11.844366 10.466237 10.069410 31 H 10.930563 11.532307 10.875634 9.506794 9.126324 32 H 10.747455 11.215291 10.430242 9.047993 8.544754 33 O 4.520030 5.315400 5.150186 4.122448 4.459794 34 H 5.213788 6.126117 6.065902 5.073497 5.423418 35 H 4.284243 4.747522 4.236271 3.033882 3.145776 36 O 5.098590 5.514640 5.033200 3.985156 4.026146 37 H 5.871446 6.379742 5.898086 4.766652 4.734391 16 17 18 19 20 16 H 0.000000 17 N 2.677242 0.000000 18 O 2.435583 1.245810 0.000000 19 O 3.916424 1.245821 2.177776 0.000000 20 H 4.315811 2.672487 3.911691 2.431031 0.000000 21 H 4.977722 4.583631 5.672411 4.766693 2.458132 22 H 4.687439 6.202680 6.727171 7.042915 5.532235 23 H 6.251909 6.530214 7.495286 6.871488 4.619776 24 C 8.180092 8.905208 9.765876 9.347432 7.148042 25 C 9.356591 10.238905 11.057547 10.716951 8.537389 26 H 10.195641 10.952398 11.810372 11.363552 9.136178 27 H 8.203231 8.631535 9.572596 8.954320 6.679580 28 H 7.012220 8.438756 9.013315 9.181449 7.434475 29 H 9.239388 10.776547 11.336333 11.519391 9.680389 30 H 12.502871 13.936124 14.565039 14.598827 12.583412 31 H 11.538105 12.955595 13.582463 13.621479 11.631796 32 H 11.007258 12.636202 13.169583 13.394916 11.536077 33 O 6.069476 6.637286 7.475142 7.102218 5.107913 34 H 7.003904 7.408264 8.302607 7.769115 5.665127 35 H 5.050298 6.131768 6.797316 6.824237 5.122591 36 O 5.752857 6.798683 7.418174 7.458138 5.854727 37 H 6.630498 7.694920 8.342476 8.325883 6.589827 21 22 23 24 25 21 H 0.000000 22 H 3.798861 0.000000 23 H 2.163964 3.072252 0.000000 24 C 4.712395 3.940928 2.579026 0.000000 25 C 6.106217 4.919808 3.971158 1.394620 0.000000 26 H 6.731936 5.892178 4.653773 2.166746 1.089890 27 H 4.292392 4.397053 2.320187 1.091076 2.147297 28 H 5.338310 2.517999 3.795089 3.395126 3.875003 29 H 7.424281 4.639930 5.525449 3.878930 3.419456 30 H 10.184904 7.873180 8.067905 5.647151 4.374058 31 H 9.259497 6.885751 7.189646 5.047004 4.029514 32 H 9.232801 6.470573 7.230457 5.053627 4.034442 33 O 3.034035 2.766450 2.080776 3.580626 4.746099 34 H 3.536757 3.616888 2.340867 3.467034 4.538518 35 H 3.279299 1.883330 2.533010 3.396735 4.477395 36 O 4.187657 3.099892 3.455055 3.749212 4.604163 37 H 4.694774 3.389827 3.521924 3.135515 3.796859 26 27 28 29 30 26 H 0.000000 27 H 2.483678 0.000000 28 H 4.964801 4.304017 0.000000 29 H 4.317308 4.969969 2.453279 0.000000 30 H 4.445925 6.521002 5.973368 3.634273 0.000000 31 H 4.467686 6.039793 4.670658 2.339931 1.791909 32 H 4.474992 6.049178 4.675624 2.341507 1.791788 33 O 5.663432 3.850696 2.830592 5.004711 8.123504 34 H 5.393288 3.719605 3.128701 4.985796 7.886401 35 H 5.218477 3.474761 3.759876 5.399317 8.030183 36 O 5.134629 3.689231 4.745547 5.931862 8.067347 37 H 4.272087 3.169280 4.515223 5.344656 7.199696 31 32 33 34 35 31 H 0.000000 32 H 1.798006 0.000000 33 O 6.858586 7.143270 0.000000 34 H 6.585802 7.092263 0.967230 0.000000 35 H 7.379754 6.814485 3.522954 4.220868 0.000000 36 O 7.713846 6.922292 4.789546 5.391205 1.360640 37 H 6.956749 6.142685 4.887582 5.361298 1.850341 36 37 36 O 0.000000 37 H 0.966604 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988627 -0.969975 -0.503332 2 8 0 -6.259146 -0.126224 0.391665 3 6 0 -4.923368 0.062098 0.156229 4 6 0 -4.214935 -0.518555 -0.906943 5 6 0 -2.847513 -0.254830 -1.051204 6 6 0 -2.160615 0.580096 -0.160610 7 6 0 -0.674517 0.856194 -0.320910 8 6 0 0.175739 -0.375039 -0.065415 9 6 0 1.628419 -0.239584 -0.114071 10 6 0 2.314050 0.965058 0.211754 11 6 0 3.696268 1.032190 0.250897 12 6 0 4.458233 -0.115114 -0.040790 13 6 0 3.818983 -1.326053 -0.371827 14 6 0 2.437268 -1.375601 -0.405077 15 1 0 1.948007 -2.314801 -0.665628 16 1 0 4.415665 -2.205055 -0.602536 17 7 0 5.886860 -0.048655 -0.008272 18 8 0 6.546260 -1.072399 -0.271295 19 8 0 6.436429 1.030689 0.283379 20 1 0 4.201366 1.962306 0.499007 21 1 0 1.745964 1.866219 0.434352 22 1 0 -0.167136 -1.222792 -0.674433 23 1 0 -0.406477 1.646141 0.398263 24 6 0 -2.890387 1.157301 0.890809 25 6 0 -4.251885 0.904356 1.056053 26 1 0 -4.810381 1.357818 1.874780 27 1 0 -2.385945 1.819481 1.596148 28 1 0 -2.313760 -0.708937 -1.886158 29 1 0 -4.708762 -1.170808 -1.623057 30 1 0 -8.017805 -0.976177 -0.132993 31 1 0 -6.968648 -0.571491 -1.528140 32 1 0 -6.589070 -1.994476 -0.496705 33 8 0 -0.386720 1.352208 -1.661553 34 1 0 -0.961808 2.111978 -1.827555 35 1 0 -0.093577 -0.753083 1.147900 36 8 0 -0.366639 -1.156567 2.418324 37 1 0 -1.319798 -1.022667 2.507115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0582549 0.0961094 0.0955462 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5180223164 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.57D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 0.001486 0.000050 0.000096 Ang= 0.17 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25386843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2776. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2156 806. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2776. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2795 2377. Error on total polarization charges = 0.02724 SCF Done: E(RB3LYP) = -1012.24868847 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0062 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 0.000000860 0.000000579 0.000000986 2 8 -0.000001229 -0.000004629 0.000001849 3 6 0.000000411 0.000004071 -0.000003823 4 6 -0.000002580 -0.000002143 -0.000000767 5 6 0.000001695 0.000016479 -0.000005364 6 6 0.000009728 0.000006907 0.000008971 7 6 -0.000033466 -0.000044214 -0.000006434 8 6 0.000022875 0.000032232 -0.000008156 9 6 -0.000002984 0.000020285 -0.000000980 10 6 -0.000002296 -0.000005908 0.000012612 11 6 -0.000001383 0.000003138 -0.000002633 12 6 0.000000502 -0.000002440 0.000002089 13 6 -0.000000142 0.000000291 -0.000001558 14 6 0.000001794 0.000001728 -0.000008253 15 1 0.000000937 -0.000001825 0.000003232 16 1 0.000000777 -0.000001857 0.000003915 17 7 -0.000003989 0.000000381 -0.000003149 18 8 0.000002450 -0.000003695 0.000002614 19 8 0.000001257 0.000005340 -0.000001371 20 1 -0.000000642 0.000000005 0.000000900 21 1 0.000000270 -0.000000512 -0.000002030 22 1 0.000012259 -0.000031469 0.000019981 23 1 -0.000015910 0.000000088 0.000005804 24 6 -0.000006754 -0.000001998 -0.000016474 25 6 0.000002419 0.000008435 -0.000004072 26 1 0.000000542 0.000001035 -0.000001034 27 1 -0.000000266 0.000001705 -0.000001747 28 1 0.000001854 -0.000003909 -0.000000509 29 1 -0.000000974 -0.000002351 -0.000000733 30 1 -0.000000411 0.000000382 0.000000234 31 1 0.000001246 -0.000003771 -0.000000831 32 1 0.000000148 -0.000001470 0.000003961 33 8 0.000022336 0.000030224 -0.000035203 34 1 -0.000003688 -0.000009970 0.000006206 35 1 -0.000011863 0.000026798 0.000020113 36 8 0.000013925 -0.000046984 -0.000059071 37 1 -0.000009708 0.000009043 0.000070727 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070727 RMS 0.000014593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109179 RMS 0.000017621 Search for a saddle point. Step number 88 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06026 0.00034 0.00106 0.00292 0.00373 Eigenvalues --- 0.00394 0.00582 0.00663 0.01365 0.01468 Eigenvalues --- 0.01704 0.01718 0.01768 0.01802 0.01836 Eigenvalues --- 0.01994 0.02034 0.02084 0.02153 0.02293 Eigenvalues --- 0.02316 0.02401 0.02446 0.02517 0.02750 Eigenvalues --- 0.02796 0.02811 0.02865 0.03217 0.04193 Eigenvalues --- 0.04339 0.04769 0.05431 0.06346 0.06580 Eigenvalues --- 0.07624 0.07796 0.08309 0.08406 0.09471 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11395 Eigenvalues --- 0.11737 0.11749 0.12334 0.12454 0.12554 Eigenvalues --- 0.12814 0.15293 0.16151 0.17126 0.17317 Eigenvalues --- 0.17821 0.18082 0.18192 0.18419 0.18851 Eigenvalues --- 0.19432 0.19815 0.21090 0.21793 0.21925 Eigenvalues --- 0.22169 0.24187 0.25588 0.27991 0.29332 Eigenvalues --- 0.32076 0.32680 0.33001 0.33155 0.33928 Eigenvalues --- 0.34094 0.34294 0.34549 0.35489 0.35680 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36521 Eigenvalues --- 0.36713 0.36786 0.37436 0.39411 0.40384 Eigenvalues --- 0.41150 0.41964 0.44203 0.44868 0.45246 Eigenvalues --- 0.45913 0.46426 0.49084 0.49881 0.50387 Eigenvalues --- 0.51797 0.52326 0.52345 0.52582 0.68036 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D35 1 0.82236 -0.52436 0.06020 0.05540 -0.05392 D44 D38 D32 D33 D39 1 0.05227 -0.05092 -0.05047 0.04983 0.04937 RFO step: Lambda0=3.105072446D-09 Lambda=-5.35010892D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00673862 RMS(Int)= 0.00023654 Iteration 2 RMS(Cart)= 0.00024765 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 -0.00000 0.00000 -0.00000 -0.00000 2.70242 R2 2.06698 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07820 -0.00000 0.00000 -0.00001 -0.00001 2.07819 R4 2.07809 -0.00000 0.00000 -0.00000 -0.00000 2.07809 R5 2.58775 0.00000 0.00000 -0.00002 -0.00002 2.58773 R6 2.65193 0.00000 0.00000 0.00002 0.00002 2.65195 R7 2.65234 -0.00000 0.00000 -0.00001 -0.00001 2.65233 R8 2.64576 0.00001 0.00000 0.00000 0.00000 2.64576 R9 2.05461 0.00000 0.00000 0.00001 0.00001 2.05462 R10 2.64702 0.00000 0.00000 -0.00002 -0.00002 2.64700 R11 2.05993 0.00000 0.00000 -0.00000 -0.00000 2.05993 R12 2.87239 -0.00001 0.00000 -0.00012 -0.00012 2.87227 R13 2.65317 -0.00001 0.00000 0.00001 0.00001 2.65318 R14 2.86850 0.00002 0.00000 -0.00005 -0.00005 2.86845 R15 2.08133 -0.00001 0.00000 0.00003 0.00003 2.08137 R16 2.75549 0.00002 0.00000 0.00009 0.00009 2.75558 R17 2.75861 -0.00000 0.00000 -0.00001 -0.00001 2.75859 R18 2.07625 0.00000 0.00000 0.00004 0.00004 2.07629 R19 2.45488 0.00003 0.00000 0.00053 0.00053 2.45542 R20 2.69073 -0.00000 0.00000 0.00000 0.00000 2.69073 R21 2.69208 0.00000 0.00000 0.00002 0.00002 2.69210 R22 2.61614 0.00000 0.00000 -0.00001 -0.00001 2.61613 R23 2.05656 -0.00000 0.00000 0.00000 0.00000 2.05656 R24 2.66041 0.00000 0.00000 0.00002 0.00002 2.66043 R25 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 R26 2.66217 -0.00000 0.00000 -0.00001 -0.00001 2.66216 R27 2.70333 -0.00000 0.00000 -0.00002 -0.00002 2.70331 R28 2.61350 -0.00000 0.00000 -0.00000 -0.00000 2.61350 R29 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06089 0.00000 0.00000 -0.00000 -0.00000 2.06089 R31 2.35424 0.00000 0.00000 0.00001 0.00001 2.35425 R32 2.35426 0.00000 0.00000 0.00001 0.00001 2.35427 R33 3.93210 0.00002 0.00000 0.00004 0.00004 3.93213 R34 2.63545 -0.00001 0.00000 -0.00001 -0.00001 2.63544 R35 2.06184 -0.00000 0.00000 0.00004 0.00004 2.06187 R36 2.05959 -0.00000 0.00000 -0.00001 -0.00001 2.05959 R37 1.82780 -0.00000 0.00000 -0.00001 -0.00001 1.82779 R38 2.57124 0.00003 0.00000 -0.00036 -0.00036 2.57087 R39 1.82662 0.00002 0.00000 0.00000 0.00000 1.82662 A1 1.84566 -0.00000 0.00000 -0.00001 -0.00001 1.84565 A2 1.93923 0.00000 0.00000 0.00002 0.00002 1.93925 A3 1.93967 -0.00000 0.00000 -0.00004 -0.00004 1.93963 A4 1.91204 0.00000 0.00000 -0.00000 -0.00000 1.91204 A5 1.91193 0.00000 0.00000 0.00001 0.00001 1.91194 A6 1.91409 0.00000 0.00000 0.00002 0.00002 1.91410 A7 2.06136 0.00001 0.00000 0.00002 0.00002 2.06139 A8 2.17218 0.00001 0.00000 0.00003 0.00003 2.17221 A9 2.02526 -0.00001 0.00000 -0.00004 -0.00004 2.02521 A10 2.08574 -0.00000 0.00000 0.00001 0.00001 2.08575 A11 2.08652 -0.00000 0.00000 0.00001 0.00001 2.08653 A12 2.11522 0.00000 0.00000 -0.00002 -0.00002 2.11520 A13 2.08144 0.00000 0.00000 0.00001 0.00001 2.08145 A14 2.12434 -0.00000 0.00000 -0.00005 -0.00005 2.12430 A15 2.06995 0.00000 0.00000 0.00010 0.00010 2.07006 A16 2.08886 0.00000 0.00000 -0.00006 -0.00006 2.08880 A17 2.11842 0.00000 0.00000 0.00009 0.00009 2.11851 A18 2.05589 -0.00000 0.00000 0.00006 0.00006 2.05595 A19 2.10887 -0.00000 0.00000 -0.00015 -0.00015 2.10873 A20 1.96336 0.00006 0.00000 0.00035 0.00035 1.96371 A21 1.87481 -0.00002 0.00000 -0.00027 -0.00027 1.87454 A22 1.93020 -0.00002 0.00000 0.00015 0.00015 1.93035 A23 1.91297 -0.00001 0.00000 0.00005 0.00005 1.91302 A24 1.89665 -0.00002 0.00000 -0.00024 -0.00024 1.89641 A25 2.06750 -0.00002 0.00000 -0.00014 -0.00014 2.06736 A26 1.93666 -0.00000 0.00000 0.00008 0.00008 1.93674 A27 1.85160 0.00007 0.00000 0.00114 0.00114 1.85274 A28 1.94300 0.00001 0.00000 -0.00010 -0.00010 1.94291 A29 1.83842 -0.00003 0.00000 0.00009 0.00009 1.83851 A30 1.80131 -0.00002 0.00000 -0.00115 -0.00115 1.80016 A31 2.15323 0.00001 0.00000 0.00003 0.00003 2.15326 A32 2.09189 -0.00001 0.00000 -0.00004 -0.00004 2.09185 A33 2.03532 0.00000 0.00000 -0.00001 -0.00001 2.03532 A34 2.12735 -0.00000 0.00000 -0.00001 -0.00001 2.12734 A35 2.08979 0.00000 0.00000 0.00002 0.00002 2.08981 A36 2.06604 0.00000 0.00000 -0.00001 -0.00001 2.06602 A37 2.08864 0.00000 0.00000 0.00002 0.00002 2.08865 A38 2.10812 -0.00000 0.00000 -0.00001 -0.00001 2.10811 A39 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A40 2.09856 0.00000 0.00000 -0.00001 -0.00001 2.09855 A41 2.09202 0.00000 0.00000 0.00001 0.00001 2.09203 A42 2.09259 -0.00000 0.00000 -0.00000 -0.00000 2.09259 A43 2.08265 -0.00000 0.00000 -0.00000 -0.00000 2.08264 A44 2.08957 0.00000 0.00000 -0.00000 -0.00000 2.08957 A45 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A46 2.13385 0.00000 0.00000 0.00001 0.00001 2.13385 A47 2.07240 -0.00000 0.00000 -0.00000 -0.00000 2.07240 A48 2.07694 -0.00000 0.00000 -0.00001 -0.00001 2.07693 A49 2.07786 0.00000 0.00000 0.00001 0.00001 2.07787 A50 2.07843 -0.00000 0.00000 -0.00000 -0.00000 2.07843 A51 2.12690 -0.00000 0.00000 -0.00001 -0.00001 2.12689 A52 2.11953 0.00001 0.00000 -0.00002 -0.00002 2.11951 A53 2.08669 -0.00000 0.00000 0.00003 0.00003 2.08672 A54 2.07697 -0.00000 0.00000 -0.00001 -0.00001 2.07696 A55 2.09431 0.00000 0.00000 -0.00001 -0.00001 2.09430 A56 2.07844 0.00000 0.00000 0.00001 0.00001 2.07844 A57 2.11042 -0.00000 0.00000 0.00001 0.00001 2.11042 A58 1.88352 -0.00001 0.00000 -0.00007 -0.00007 1.88345 A59 1.62411 -0.00001 0.00000 0.00015 0.00015 1.62426 A60 1.81583 0.00010 0.00000 0.00208 0.00208 1.81790 A61 3.14780 0.00011 0.00000 0.00064 0.00064 3.14844 A62 3.13559 -0.00010 0.00000 -0.00430 -0.00430 3.13129 D1 -3.13999 0.00000 0.00000 0.00031 0.00031 -3.13968 D2 -1.06672 0.00000 0.00000 0.00031 0.00031 -1.06641 D3 1.06983 0.00000 0.00000 0.00032 0.00032 1.07015 D4 -0.00092 0.00001 0.00000 0.00010 0.00010 -0.00081 D5 3.13495 0.00001 0.00000 0.00012 0.00012 3.13506 D6 3.14109 0.00000 0.00000 -0.00002 -0.00002 3.14107 D7 -0.00011 0.00000 0.00000 -0.00005 -0.00005 -0.00016 D8 0.00542 0.00000 0.00000 -0.00003 -0.00003 0.00538 D9 -3.13579 0.00000 0.00000 -0.00006 -0.00006 -3.13585 D10 -3.13760 -0.00000 0.00000 0.00001 0.00001 -3.13758 D11 -0.00275 -0.00000 0.00000 -0.00008 -0.00008 -0.00283 D12 -0.00143 -0.00000 0.00000 0.00003 0.00003 -0.00141 D13 3.13341 -0.00000 0.00000 -0.00006 -0.00006 3.13335 D14 -0.00238 0.00000 0.00000 0.00007 0.00007 -0.00231 D15 -3.13499 0.00000 0.00000 -0.00012 -0.00012 -3.13510 D16 3.13883 0.00000 0.00000 0.00010 0.00010 3.13893 D17 0.00622 0.00000 0.00000 -0.00009 -0.00009 0.00614 D18 3.13676 0.00001 0.00000 -0.00019 -0.00019 3.13656 D19 -0.00458 -0.00000 0.00000 -0.00009 -0.00009 -0.00467 D20 -0.01391 0.00001 0.00000 -0.00001 -0.00001 -0.01392 D21 3.12793 -0.00000 0.00000 0.00009 0.00009 3.12803 D22 -1.17934 0.00000 0.00000 -0.00168 -0.00168 -1.18102 D23 2.99726 -0.00002 0.00000 -0.00177 -0.00177 2.99549 D24 0.94498 0.00000 0.00000 -0.00164 -0.00164 0.94334 D25 1.96199 0.00001 0.00000 -0.00178 -0.00178 1.96021 D26 -0.14459 -0.00001 0.00000 -0.00188 -0.00188 -0.14647 D27 -2.19687 0.00001 0.00000 -0.00174 -0.00174 -2.19861 D28 0.00868 0.00000 0.00000 0.00008 0.00008 0.00876 D29 -3.13210 0.00000 0.00000 0.00029 0.00029 -3.13181 D30 -3.13266 -0.00001 0.00000 0.00019 0.00019 -3.13248 D31 0.00974 -0.00001 0.00000 0.00039 0.00039 0.01013 D32 -3.08539 -0.00002 0.00000 0.00120 0.00120 -3.08420 D33 0.91857 -0.00001 0.00000 0.00139 0.00139 0.91997 D34 -1.02600 -0.00002 0.00000 0.00210 0.00210 -1.02391 D35 -1.00088 -0.00000 0.00000 0.00112 0.00112 -0.99977 D36 3.00308 0.00000 0.00000 0.00131 0.00131 3.00440 D37 1.05851 -0.00001 0.00000 0.00202 0.00202 1.06052 D38 1.05450 -0.00002 0.00000 0.00095 0.00095 1.05545 D39 -1.22472 -0.00001 0.00000 0.00114 0.00114 -1.22357 D40 3.11389 -0.00002 0.00000 0.00185 0.00185 3.11574 D41 0.93525 -0.00003 0.00000 -0.00079 -0.00079 0.93447 D42 3.09842 0.00002 0.00000 -0.00042 -0.00042 3.09800 D43 0.51183 0.00003 0.00000 0.00141 0.00141 0.51324 D44 -2.71214 0.00003 0.00000 0.00125 0.00125 -2.71089 D45 2.78818 0.00001 0.00000 0.00129 0.00129 2.78947 D46 -0.43579 0.00001 0.00000 0.00114 0.00114 -0.43466 D47 -1.55447 -0.00002 0.00000 -0.00004 -0.00004 -1.55452 D48 1.50474 -0.00002 0.00000 -0.00020 -0.00020 1.50454 D49 0.68803 -0.00001 0.00000 -0.06218 -0.06219 0.62585 D50 2.89463 -0.00001 0.00000 -0.06078 -0.06078 2.83385 D51 -1.35091 -0.00005 0.00000 -0.06224 -0.06223 -1.41314 D52 3.05677 0.00000 0.00000 -0.00005 -0.00005 3.05672 D53 -0.08919 0.00000 0.00000 -0.00004 -0.00004 -0.08923 D54 -0.00491 0.00000 0.00000 0.00010 0.00010 -0.00482 D55 3.13232 0.00000 0.00000 0.00011 0.00011 3.13243 D56 -3.06074 -0.00000 0.00000 0.00017 0.00017 -3.06057 D57 0.08405 -0.00000 0.00000 0.00007 0.00007 0.08411 D58 0.00391 -0.00000 0.00000 0.00003 0.00003 0.00394 D59 -3.13449 -0.00000 0.00000 -0.00008 -0.00008 -3.13456 D60 0.00274 -0.00000 0.00000 -0.00013 -0.00013 0.00261 D61 3.13840 -0.00000 0.00000 0.00000 0.00000 3.13840 D62 -3.13455 0.00000 0.00000 -0.00014 -0.00014 -3.13469 D63 0.00111 0.00000 0.00000 -0.00001 -0.00001 0.00110 D64 0.00067 -0.00000 0.00000 0.00003 0.00003 0.00070 D65 3.13601 -0.00000 0.00000 0.00004 0.00004 3.13605 D66 -3.13507 -0.00000 0.00000 -0.00010 -0.00010 -3.13517 D67 0.00028 -0.00000 0.00000 -0.00009 -0.00009 0.00019 D68 -0.00165 0.00000 0.00000 0.00009 0.00009 -0.00156 D69 3.13397 0.00000 0.00000 0.00005 0.00005 3.13403 D70 -3.13699 0.00000 0.00000 0.00008 0.00008 -3.13691 D71 -0.00137 0.00000 0.00000 0.00005 0.00005 -0.00132 D72 -3.13934 -0.00000 0.00000 -0.00032 -0.00032 -3.13967 D73 0.00338 -0.00000 0.00000 -0.00033 -0.00033 0.00306 D74 -0.00398 -0.00000 0.00000 -0.00032 -0.00032 -0.00429 D75 3.13875 -0.00000 0.00000 -0.00032 -0.00032 3.13843 D76 -0.00074 -0.00000 0.00000 -0.00012 -0.00012 -0.00086 D77 3.13765 -0.00000 0.00000 -0.00002 -0.00002 3.13763 D78 -3.13629 -0.00000 0.00000 -0.00008 -0.00008 -3.13637 D79 0.00210 -0.00000 0.00000 0.00002 0.00002 0.00212 D80 -2.11799 0.00000 0.00000 0.00047 0.00047 -2.11752 D81 -0.00578 0.00000 0.00000 -0.00005 -0.00005 -0.00583 D82 -3.14050 -0.00000 0.00000 0.00004 0.00004 -3.14046 D83 3.13500 -0.00000 0.00000 -0.00026 -0.00026 3.13475 D84 0.00029 -0.00000 0.00000 -0.00017 -0.00017 0.00012 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.063370 0.001800 NO RMS Displacement 0.006753 0.001200 NO Predicted change in Energy=-2.704658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977682 -0.997395 -0.688440 2 8 0 -6.256002 -0.363920 0.371259 3 6 0 -4.926410 -0.099199 0.178187 4 6 0 -4.217133 -0.408168 -0.992652 5 6 0 -2.856472 -0.090056 -1.079937 6 6 0 -2.177304 0.534765 -0.026190 7 6 0 -0.698400 0.870890 -0.126573 8 6 0 0.178218 -0.367873 -0.159431 9 6 0 1.627439 -0.193922 -0.181130 10 6 0 2.291609 0.919234 0.408087 11 6 0 3.672486 1.005102 0.456592 12 6 0 4.454732 -0.029255 -0.091317 13 6 0 3.837016 -1.146419 -0.687105 14 6 0 2.456335 -1.216434 -0.726000 15 1 0 1.983746 -2.081895 -1.191828 16 1 0 4.449162 -1.936989 -1.113928 17 7 0 5.881961 0.058437 -0.049536 18 8 0 6.559437 -0.864498 -0.540733 19 8 0 6.412316 1.054714 0.477950 20 1 0 4.160985 1.864853 0.908251 21 1 0 1.707562 1.733757 0.832126 22 1 0 -0.152493 -1.062859 -0.943538 23 1 0 -0.439528 1.483703 0.751239 24 6 0 -2.907943 0.842640 1.132517 25 6 0 -4.262684 0.530382 1.242639 26 1 0 -4.821964 0.774237 2.145741 27 1 0 -2.409658 1.337829 1.967376 28 1 0 -2.321982 -0.331380 -1.998812 29 1 0 -4.705162 -0.890849 -1.835843 30 1 0 -8.003032 -1.108726 -0.324215 31 1 0 -6.974913 -0.376414 -1.596067 32 1 0 -6.558657 -1.988192 -0.916544 33 8 0 -0.432150 1.662577 -1.321841 34 1 0 -1.023776 2.427665 -1.309813 35 1 0 -0.073535 -1.018081 0.937000 36 8 0 -0.326458 -1.710945 2.080147 37 1 0 -1.271145 -1.576173 2.234192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430061 0.000000 3 C 2.401149 1.369368 0.000000 4 C 2.839078 2.453406 1.403353 0.000000 5 C 4.238030 3.706450 2.422313 1.400075 0.000000 6 C 5.082294 4.195400 2.828650 2.446236 1.400733 7 C 6.575376 5.714853 4.348565 3.842859 2.547469 8 C 7.202989 6.456070 5.122831 4.473811 3.183372 9 C 8.657427 7.904599 6.564375 5.904531 4.574287 10 C 9.528672 8.643465 7.293137 6.788798 5.453038 11 C 10.897117 10.022793 8.673984 8.145165 6.796145 12 C 11.488862 10.725941 9.385273 8.726810 7.377993 13 C 10.815725 10.178480 8.868091 8.093682 6.787710 14 C 9.436634 8.822447 7.521349 6.727523 5.442419 15 H 9.040837 8.560849 7.318353 6.425880 5.235233 16 H 11.473301 10.921578 9.640974 8.800947 7.535556 17 N 12.918723 12.152597 10.811919 10.153762 8.800227 18 O 13.538577 12.857596 11.533742 10.795690 9.463078 19 O 13.596458 12.747948 11.401231 10.829952 9.468260 20 H 11.610848 10.666275 9.325837 8.886671 7.551111 21 H 9.230643 8.248090 6.913533 6.558937 5.273773 22 H 6.830269 6.282518 4.997719 4.117321 2.876883 23 H 7.139747 6.114693 4.792294 4.570627 3.416364 24 C 4.823317 3.639341 2.423224 2.791924 2.401567 25 C 3.665294 2.352105 1.403553 2.424763 2.785091 26 H 3.977233 2.549638 2.155242 3.407846 3.874940 27 H 5.776977 4.498655 3.405919 3.882941 3.394792 28 H 4.882233 4.592909 3.402394 2.147057 1.090069 29 H 2.547986 2.748465 2.175311 1.087256 2.151817 30 H 1.093799 2.022507 3.276760 3.907764 5.300554 31 H 1.099733 2.094603 2.724186 2.823202 4.160522 32 H 1.099678 2.094826 2.725979 2.825775 4.163627 33 O 7.093704 6.394571 5.054929 4.326944 3.001263 34 H 6.896820 6.164020 4.881571 4.282530 3.122585 35 H 7.092935 6.242667 4.997053 4.611394 3.560057 36 O 7.239683 6.316191 5.232087 5.126078 4.360549 37 H 6.437494 5.457919 4.446298 4.522787 3.962986 6 7 8 9 10 6 C 0.000000 7 C 1.519939 0.000000 8 C 2.526063 1.517917 0.000000 9 C 3.876992 2.558579 1.459785 0.000000 10 C 4.506395 3.037820 2.538729 1.423874 0.000000 11 C 5.888492 4.411659 3.804530 2.454906 1.384394 12 C 6.656296 5.231278 4.290440 2.833508 2.414154 13 C 6.279748 4.995370 3.777748 2.458758 2.802615 14 C 5.002704 3.829959 2.496172 1.424599 2.423710 15 H 5.051729 4.128876 2.695116 2.170923 3.414863 16 H 7.155613 5.946128 4.649102 3.445361 3.889676 17 N 8.073363 6.630774 5.720708 4.264031 3.720353 18 O 8.863032 7.473907 6.411863 4.990349 4.721898 19 O 8.620097 7.138733 6.426040 4.988840 4.123526 20 H 6.543411 5.066798 4.689078 3.441535 2.153817 21 H 4.155294 2.729889 2.781892 2.179232 1.088286 22 H 2.737479 2.169062 1.098726 2.122375 3.424794 23 H 2.127145 1.101412 2.153895 2.820654 2.809890 24 C 1.404002 2.543264 3.557929 4.834235 5.250334 25 C 2.441056 3.833381 4.742813 6.102892 6.618643 26 H 3.430577 4.709197 5.623171 6.924339 7.324164 27 H 2.161760 2.744278 3.758966 4.822913 4.970766 28 H 2.159254 2.754406 3.104135 4.349803 5.351861 29 H 3.420129 4.698880 5.189534 6.582220 7.567458 30 H 6.060444 7.570706 8.216378 9.674880 10.518009 31 H 5.129503 6.565805 7.295976 8.719851 9.568895 32 H 5.133643 6.568182 6.970232 8.412634 9.409303 33 O 2.448721 1.458191 2.417948 2.998285 3.311203 34 H 2.561520 1.982291 3.253183 3.895586 4.027198 35 H 2.786560 2.256071 1.299350 2.196079 3.102715 36 O 3.592423 3.416698 2.659746 3.351485 4.070369 37 H 3.222812 3.448096 3.047962 4.018232 4.717513 11 12 13 14 15 11 C 0.000000 12 C 1.407838 0.000000 13 C 2.442161 1.408755 0.000000 14 C 2.795133 2.409525 1.383002 0.000000 15 H 3.885702 3.395619 2.136462 1.090577 0.000000 16 H 3.424274 2.164535 1.087153 2.154309 2.470899 17 N 2.456445 1.430530 2.457635 3.717232 4.591506 18 O 3.581138 2.308546 2.740890 4.122333 4.779427 19 O 2.740363 2.308936 3.582528 4.717774 5.677914 20 H 1.087106 2.161728 3.423138 3.882131 4.972678 21 H 2.129058 3.392330 3.890764 3.419363 4.328033 22 H 4.568072 4.798035 3.998615 2.622383 2.379832 23 H 4.150244 5.191601 5.222566 4.225991 4.728769 24 C 6.617047 7.514450 7.263735 6.038986 6.155007 25 C 7.988125 8.836627 8.493569 7.216101 7.195034 26 H 8.663845 9.576384 9.310847 8.073618 8.100281 27 H 6.275798 7.295683 7.227634 6.120165 6.401335 28 H 6.614290 7.046536 6.349655 5.023513 4.717501 29 H 8.890156 9.364261 8.622861 7.254295 6.824576 30 H 11.890990 12.506614 11.845668 10.467635 10.071522 31 H 10.931106 11.533498 10.877358 9.508474 9.128507 32 H 10.748097 11.216648 10.432222 9.049972 8.547352 33 O 4.521408 5.315834 5.149672 4.121538 4.458085 34 H 5.215242 6.126601 6.065405 5.072620 5.421738 35 H 4.284475 4.747675 4.236342 3.033999 3.145793 36 O 5.099450 5.513903 5.030993 3.982831 4.022496 37 H 5.853403 6.370763 5.900168 4.773495 4.752651 16 17 18 19 20 16 H 0.000000 17 N 2.677231 0.000000 18 O 2.435580 1.245815 0.000000 19 O 3.916418 1.245828 2.177782 0.000000 20 H 4.315814 2.672500 3.911711 2.431044 0.000000 21 H 4.977737 4.583627 5.672421 4.766681 2.458103 22 H 4.687042 6.202514 6.726931 7.042830 5.532333 23 H 6.251341 6.529460 7.494581 6.870697 4.618944 24 C 8.179233 8.903631 9.764495 9.345623 7.145975 25 C 9.356152 10.237493 11.056419 10.715190 8.535270 26 H 10.194605 10.950143 11.808424 11.360865 9.133138 27 H 8.201358 8.628773 9.570032 8.951300 6.676291 28 H 7.014940 8.441345 9.016086 9.183875 7.436620 29 H 9.242144 10.778646 11.338836 11.521162 9.681556 30 H 12.504671 13.936669 14.566126 14.598842 12.582705 31 H 11.540248 12.956854 13.584203 13.622318 11.631986 32 H 11.009708 12.637617 13.171496 13.395896 11.536315 33 O 6.068550 6.637772 7.475193 7.103200 5.109904 34 H 7.002972 7.408829 8.302707 7.770235 5.667303 35 H 5.050295 6.131890 6.797322 6.824475 5.122821 36 O 5.749762 6.797848 7.416268 7.458350 5.856349 37 H 6.637922 7.684679 8.338148 8.309123 6.565579 21 22 23 24 25 21 H 0.000000 22 H 3.799190 0.000000 23 H 2.163114 3.072399 0.000000 24 C 4.710330 3.941248 2.578645 0.000000 25 C 6.104135 4.920514 3.970745 1.394616 0.000000 26 H 6.729114 5.892583 4.653357 2.166744 1.089887 27 H 4.289178 4.396762 2.319845 1.091095 2.147305 28 H 5.340058 2.520981 3.794857 3.395129 3.875044 29 H 7.424934 4.642477 5.525136 3.878936 3.419465 30 H 10.183931 7.875064 8.067458 5.647108 4.374004 31 H 9.259282 6.887845 7.188959 5.046930 4.029481 32 H 9.232612 6.472705 7.230443 5.053709 4.034449 33 O 3.036940 2.765740 2.080796 3.581302 4.746727 34 H 3.539720 3.616220 2.341014 3.468050 4.539297 35 H 3.279621 1.882728 2.535228 3.396230 4.476620 36 O 4.190557 3.097250 3.461872 3.752714 4.606391 37 H 4.668417 3.407763 3.500511 3.121450 3.790786 26 27 28 29 30 26 H 0.000000 27 H 2.483681 0.000000 28 H 4.964839 4.304021 0.000000 29 H 4.317310 4.969992 2.453388 0.000000 30 H 4.445832 6.520955 5.973514 3.634341 0.000000 31 H 4.467697 6.039727 4.670546 2.339637 1.791904 32 H 4.474898 6.049264 4.676083 2.341947 1.791795 33 O 5.664251 3.851616 2.829420 5.004280 8.123647 34 H 5.394526 3.721341 3.126081 4.984159 7.885904 35 H 5.217379 3.474113 3.761126 5.399705 8.029683 36 O 5.137121 3.694247 4.745864 5.931323 8.066809 37 H 4.259175 3.139874 4.535647 5.369109 7.216803 31 32 33 34 35 31 H 0.000000 32 H 1.798013 0.000000 33 O 6.858603 7.143282 0.000000 34 H 6.584894 7.091499 0.967226 0.000000 35 H 7.379511 6.814217 3.523761 4.221883 0.000000 36 O 7.713461 6.920790 4.792217 5.395014 1.360447 37 H 6.974473 6.168848 4.882498 5.352746 1.851606 36 37 36 O 0.000000 37 H 0.966606 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989657 -0.966610 -0.503988 2 8 0 -6.258971 -0.126496 0.393442 3 6 0 -4.923347 0.062159 0.157460 4 6 0 -4.216131 -0.514711 -0.908592 5 6 0 -2.848738 -0.250980 -1.053135 6 6 0 -2.160713 0.580205 -0.159937 7 6 0 -0.674671 0.856235 -0.320261 8 6 0 0.175778 -0.375483 -0.067913 9 6 0 1.628416 -0.239306 -0.115553 10 6 0 2.313563 0.964156 0.215608 11 6 0 3.695741 1.031542 0.255497 12 6 0 4.458175 -0.114320 -0.040651 13 6 0 3.819412 -1.324069 -0.376923 14 6 0 2.437726 -1.373862 -0.410987 15 1 0 1.948848 -2.312122 -0.675611 16 1 0 4.416444 -2.201944 -0.610996 17 7 0 5.886759 -0.047572 -0.007327 18 8 0 6.546570 -1.070113 -0.273999 19 8 0 6.435903 1.030819 0.288648 20 1 0 4.200462 1.960756 0.507723 21 1 0 1.745140 1.864198 0.441854 22 1 0 -0.166410 -1.221587 -0.679643 23 1 0 -0.406406 1.644633 0.400551 24 6 0 -2.889261 1.153715 0.894353 25 6 0 -4.250702 0.900680 1.059897 26 1 0 -4.808274 1.351274 1.880831 27 1 0 -2.383946 1.813180 1.601638 28 1 0 -2.315835 -0.702148 -1.890222 29 1 0 -4.710896 -1.164053 -1.626706 30 1 0 -8.018551 -0.973493 -0.132873 31 1 0 -6.970232 -0.564518 -1.527393 32 1 0 -6.590703 -1.991364 -0.501274 33 8 0 -0.387097 1.355168 -1.659921 34 1 0 -0.962517 2.115043 -1.824264 35 1 0 -0.093933 -0.758938 1.143916 36 8 0 -0.365896 -1.173489 2.410802 37 1 0 -1.308134 -0.989140 2.522744 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0581619 0.0961085 0.0955428 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4850530647 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999998 -0.001741 -0.000033 -0.000004 Ang= -0.20 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.54D-15 for 1972 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 966. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2842 111. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869016 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0062 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 0.000000909 -0.000002976 0.000000615 2 8 0.000000128 0.000001673 -0.000000934 3 6 -0.000000448 -0.000002517 0.000003042 4 6 -0.000001180 0.000000840 -0.000001303 5 6 -0.000001136 -0.000003424 0.000003558 6 6 0.000000031 -0.000017245 -0.000008921 7 6 0.000007589 -0.000007540 0.000001108 8 6 0.000003823 -0.000001211 -0.000000361 9 6 0.000001606 -0.000006018 -0.000005249 10 6 -0.000000992 0.000003051 -0.000002029 11 6 0.000000019 0.000000993 -0.000000373 12 6 -0.000001951 -0.000000227 0.000000727 13 6 0.000001621 0.000001187 -0.000000018 14 6 -0.000001474 0.000001300 0.000001335 15 1 0.000000204 -0.000000863 0.000001996 16 1 -0.000000057 -0.000000388 0.000002879 17 7 0.000002634 0.000001663 -0.000001057 18 8 0.000000951 0.000001338 0.000001578 19 8 -0.000002146 0.000000982 -0.000001312 20 1 -0.000000154 0.000000509 0.000000089 21 1 -0.000000625 0.000000176 -0.000001462 22 1 -0.000003483 0.000001926 0.000001948 23 1 0.000001908 -0.000000086 -0.000001017 24 6 -0.000001743 0.000007113 -0.000001593 25 6 0.000000236 0.000001913 -0.000000922 26 1 -0.000000446 0.000001041 -0.000001301 27 1 -0.000001410 0.000002036 -0.000000356 28 1 -0.000003381 -0.000000358 -0.000002268 29 1 0.000000326 -0.000000719 0.000001094 30 1 0.000000228 -0.000000979 -0.000000109 31 1 0.000000322 -0.000001632 -0.000001290 32 1 0.000000329 -0.000001791 0.000000364 33 8 0.000002121 0.000009255 0.000001229 34 1 -0.000001655 0.000000506 0.000001821 35 1 0.000002982 -0.000005434 0.000006491 36 8 -0.000009662 0.000001628 0.000008517 37 1 0.000003977 0.000014276 -0.000006514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017245 RMS 0.000003594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035586 RMS 0.000006154 Search for a saddle point. Step number 89 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06031 0.00023 0.00113 0.00334 0.00379 Eigenvalues --- 0.00387 0.00560 0.00597 0.01365 0.01466 Eigenvalues --- 0.01696 0.01706 0.01760 0.01801 0.01833 Eigenvalues --- 0.01994 0.02022 0.02084 0.02152 0.02292 Eigenvalues --- 0.02312 0.02397 0.02445 0.02533 0.02744 Eigenvalues --- 0.02796 0.02810 0.02865 0.03217 0.04066 Eigenvalues --- 0.04323 0.04762 0.05420 0.06414 0.06569 Eigenvalues --- 0.07626 0.07814 0.08309 0.08406 0.09490 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11398 Eigenvalues --- 0.11737 0.11753 0.12342 0.12455 0.12555 Eigenvalues --- 0.12830 0.15297 0.16130 0.17099 0.17318 Eigenvalues --- 0.17821 0.18082 0.18188 0.18418 0.18850 Eigenvalues --- 0.19432 0.19816 0.21097 0.21784 0.21912 Eigenvalues --- 0.22168 0.24192 0.25588 0.27994 0.29327 Eigenvalues --- 0.32076 0.32681 0.33001 0.33155 0.33925 Eigenvalues --- 0.34096 0.34293 0.34549 0.35489 0.35680 Eigenvalues --- 0.35737 0.35853 0.36105 0.36483 0.36517 Eigenvalues --- 0.36713 0.36785 0.37435 0.39408 0.40383 Eigenvalues --- 0.41148 0.41963 0.44202 0.44869 0.45246 Eigenvalues --- 0.45910 0.46425 0.49084 0.49880 0.50387 Eigenvalues --- 0.51796 0.52325 0.52344 0.52582 0.68035 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D35 1 0.82183 -0.52459 0.06133 0.05617 -0.05546 D44 D38 D32 R16 D33 1 0.05328 -0.05250 -0.05183 -0.04900 0.04816 RFO step: Lambda0=9.512130875D-10 Lambda=-3.46068770D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00283876 RMS(Int)= 0.00001858 Iteration 2 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70242 0.00000 0.00000 0.00001 0.00001 2.70243 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07819 0.00000 0.00000 0.00000 0.00000 2.07820 R4 2.07809 0.00000 0.00000 0.00000 0.00000 2.07809 R5 2.58773 -0.00000 0.00000 -0.00000 -0.00000 2.58773 R6 2.65195 -0.00000 0.00000 -0.00001 -0.00001 2.65194 R7 2.65233 -0.00000 0.00000 0.00001 0.00001 2.65234 R8 2.64576 -0.00000 0.00000 0.00000 0.00000 2.64576 R9 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05461 R10 2.64700 0.00000 0.00000 -0.00003 -0.00003 2.64697 R11 2.05993 -0.00000 0.00000 -0.00000 -0.00000 2.05993 R12 2.87227 0.00001 0.00000 0.00004 0.00004 2.87231 R13 2.65318 0.00001 0.00000 0.00003 0.00003 2.65321 R14 2.86845 -0.00001 0.00000 0.00004 0.00004 2.86848 R15 2.08137 0.00000 0.00000 0.00001 0.00001 2.08137 R16 2.75558 0.00001 0.00000 -0.00008 -0.00008 2.75550 R17 2.75859 -0.00000 0.00000 0.00000 0.00000 2.75860 R18 2.07629 -0.00000 0.00000 0.00001 0.00001 2.07630 R19 2.45542 0.00000 0.00000 -0.00006 -0.00006 2.45536 R20 2.69073 -0.00000 0.00000 0.00000 0.00000 2.69074 R21 2.69210 -0.00000 0.00000 -0.00001 -0.00001 2.69209 R22 2.61613 -0.00000 0.00000 -0.00001 -0.00001 2.61612 R23 2.05656 -0.00000 0.00000 -0.00000 -0.00000 2.05656 R24 2.66043 -0.00000 0.00000 -0.00000 -0.00000 2.66042 R25 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66216 0.00000 0.00000 -0.00000 -0.00000 2.66216 R27 2.70331 0.00000 0.00000 0.00001 0.00001 2.70332 R28 2.61350 0.00000 0.00000 0.00001 0.00001 2.61351 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R31 2.35425 -0.00000 0.00000 -0.00000 -0.00000 2.35425 R32 2.35427 -0.00000 0.00000 -0.00000 -0.00000 2.35427 R33 3.93213 -0.00000 0.00000 -0.00007 -0.00007 3.93207 R34 2.63544 0.00000 0.00000 0.00000 0.00000 2.63545 R35 2.06187 0.00000 0.00000 0.00001 0.00001 2.06188 R36 2.05959 -0.00000 0.00000 -0.00000 -0.00000 2.05959 R37 1.82779 0.00000 0.00000 0.00000 0.00000 1.82779 R38 2.57087 -0.00001 0.00000 0.00015 0.00015 2.57103 R39 1.82662 -0.00000 0.00000 -0.00002 -0.00002 1.82660 A1 1.84565 0.00000 0.00000 0.00000 0.00000 1.84565 A2 1.93925 -0.00000 0.00000 0.00000 0.00000 1.93925 A3 1.93963 0.00000 0.00000 -0.00000 -0.00000 1.93963 A4 1.91204 -0.00000 0.00000 -0.00000 -0.00000 1.91203 A5 1.91194 -0.00000 0.00000 0.00001 0.00001 1.91194 A6 1.91410 -0.00000 0.00000 -0.00000 -0.00000 1.91410 A7 2.06139 -0.00001 0.00000 -0.00002 -0.00002 2.06137 A8 2.17221 -0.00001 0.00000 -0.00001 -0.00001 2.17219 A9 2.02521 0.00001 0.00000 0.00002 0.00002 2.02523 A10 2.08575 -0.00000 0.00000 -0.00001 -0.00001 2.08574 A11 2.08653 0.00000 0.00000 0.00001 0.00001 2.08655 A12 2.11520 -0.00000 0.00000 -0.00000 -0.00000 2.11520 A13 2.08145 -0.00000 0.00000 -0.00001 -0.00001 2.08144 A14 2.12430 0.00000 0.00000 -0.00000 -0.00000 2.12429 A15 2.07006 -0.00000 0.00000 0.00002 0.00002 2.07007 A16 2.08880 0.00000 0.00000 -0.00001 -0.00001 2.08879 A17 2.11851 0.00001 0.00000 -0.00001 -0.00001 2.11850 A18 2.05595 -0.00000 0.00000 0.00000 0.00000 2.05595 A19 2.10873 -0.00000 0.00000 0.00000 0.00000 2.10873 A20 1.96371 -0.00001 0.00000 -0.00017 -0.00017 1.96353 A21 1.87454 0.00001 0.00000 0.00005 0.00005 1.87459 A22 1.93035 -0.00000 0.00000 0.00008 0.00008 1.93043 A23 1.91302 -0.00000 0.00000 -0.00002 -0.00002 1.91300 A24 1.89641 0.00002 0.00000 0.00007 0.00007 1.89647 A25 2.06736 0.00000 0.00000 0.00002 0.00002 2.06738 A26 1.93674 0.00000 0.00000 -0.00009 -0.00009 1.93665 A27 1.85274 -0.00003 0.00000 -0.00062 -0.00062 1.85212 A28 1.94291 -0.00000 0.00000 0.00006 0.00006 1.94296 A29 1.83851 0.00002 0.00000 0.00045 0.00045 1.83896 A30 1.80016 0.00001 0.00000 0.00021 0.00021 1.80036 A31 2.15326 -0.00001 0.00000 -0.00005 -0.00005 2.15321 A32 2.09185 0.00001 0.00000 0.00005 0.00005 2.09190 A33 2.03532 0.00000 0.00000 0.00001 0.00001 2.03532 A34 2.12734 0.00000 0.00000 0.00000 0.00000 2.12735 A35 2.08981 -0.00000 0.00000 -0.00000 -0.00000 2.08981 A36 2.06602 0.00000 0.00000 -0.00000 -0.00000 2.06602 A37 2.08865 -0.00000 0.00000 -0.00001 -0.00001 2.08865 A38 2.10811 0.00000 0.00000 0.00000 0.00000 2.10811 A39 2.08641 0.00000 0.00000 0.00001 0.00001 2.08642 A40 2.09855 0.00000 0.00000 0.00000 0.00000 2.09855 A41 2.09203 -0.00000 0.00000 -0.00001 -0.00001 2.09202 A42 2.09259 0.00000 0.00000 0.00001 0.00001 2.09260 A43 2.08264 0.00000 0.00000 0.00001 0.00001 2.08265 A44 2.08957 -0.00000 0.00000 -0.00000 -0.00000 2.08957 A45 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A46 2.13385 -0.00000 0.00000 -0.00001 -0.00001 2.13384 A47 2.07240 0.00000 0.00000 0.00001 0.00001 2.07241 A48 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A49 2.07787 0.00000 0.00000 0.00000 0.00000 2.07787 A50 2.07843 -0.00000 0.00000 -0.00001 -0.00001 2.07842 A51 2.12689 0.00000 0.00000 0.00000 0.00000 2.12689 A52 2.11951 0.00000 0.00000 -0.00001 -0.00001 2.11950 A53 2.08672 0.00000 0.00000 0.00003 0.00003 2.08675 A54 2.07696 -0.00000 0.00000 -0.00002 -0.00002 2.07694 A55 2.09430 -0.00000 0.00000 0.00000 0.00000 2.09430 A56 2.07844 -0.00000 0.00000 -0.00000 -0.00000 2.07844 A57 2.11042 0.00000 0.00000 0.00000 0.00000 2.11042 A58 1.88345 -0.00000 0.00000 -0.00000 -0.00000 1.88344 A59 1.62426 -0.00000 0.00000 -0.00036 -0.00036 1.62391 A60 1.81790 -0.00002 0.00000 -0.00118 -0.00118 1.81672 A61 3.14844 -0.00004 0.00000 -0.00138 -0.00138 3.14705 A62 3.13129 0.00004 0.00000 0.00072 0.00072 3.13201 D1 -3.13968 0.00000 0.00000 -0.00036 -0.00036 -3.14004 D2 -1.06641 0.00000 0.00000 -0.00036 -0.00036 -1.06677 D3 1.07015 -0.00000 0.00000 -0.00037 -0.00037 1.06978 D4 -0.00081 0.00000 0.00000 0.00041 0.00041 -0.00040 D5 3.13506 0.00000 0.00000 0.00032 0.00032 3.13538 D6 3.14107 0.00000 0.00000 0.00002 0.00002 3.14110 D7 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00014 D8 0.00538 0.00000 0.00000 0.00012 0.00012 0.00551 D9 -3.13585 0.00000 0.00000 0.00012 0.00012 -3.13573 D10 -3.13758 -0.00000 0.00000 0.00001 0.00001 -3.13757 D11 -0.00283 0.00000 0.00000 -0.00003 -0.00003 -0.00287 D12 -0.00141 -0.00000 0.00000 -0.00008 -0.00008 -0.00149 D13 3.13335 -0.00000 0.00000 -0.00013 -0.00013 3.13322 D14 -0.00231 -0.00000 0.00000 -0.00004 -0.00004 -0.00235 D15 -3.13510 0.00000 0.00000 0.00001 0.00001 -3.13510 D16 3.13893 -0.00000 0.00000 -0.00003 -0.00003 3.13890 D17 0.00614 0.00000 0.00000 0.00001 0.00001 0.00615 D18 3.13656 0.00000 0.00000 -0.00036 -0.00036 3.13621 D19 -0.00467 -0.00000 0.00000 -0.00009 -0.00009 -0.00477 D20 -0.01392 -0.00000 0.00000 -0.00040 -0.00040 -0.01432 D21 3.12803 -0.00000 0.00000 -0.00014 -0.00014 3.12789 D22 -1.18102 -0.00001 0.00000 -0.00170 -0.00170 -1.18271 D23 2.99549 -0.00000 0.00000 -0.00160 -0.00160 2.99389 D24 0.94334 0.00001 0.00000 -0.00167 -0.00167 0.94167 D25 1.96021 -0.00000 0.00000 -0.00197 -0.00197 1.95824 D26 -0.14647 0.00000 0.00000 -0.00188 -0.00188 -0.14834 D27 -2.19861 0.00001 0.00000 -0.00195 -0.00195 -2.20056 D28 0.00876 0.00000 0.00000 0.00014 0.00014 0.00890 D29 -3.13181 0.00000 0.00000 0.00016 0.00016 -3.13166 D30 -3.13248 -0.00000 0.00000 0.00040 0.00040 -3.13208 D31 0.01013 -0.00000 0.00000 0.00042 0.00042 0.01055 D32 -3.08420 -0.00001 0.00000 0.00015 0.00015 -3.08404 D33 0.91997 -0.00000 0.00000 0.00015 0.00015 0.92011 D34 -1.02391 0.00000 0.00000 0.00027 0.00027 -1.02363 D35 -0.99977 -0.00001 0.00000 0.00009 0.00009 -0.99967 D36 3.00440 -0.00000 0.00000 0.00009 0.00009 3.00448 D37 1.06052 0.00000 0.00000 0.00021 0.00021 1.06074 D38 1.05545 -0.00001 0.00000 0.00012 0.00012 1.05557 D39 -1.22357 -0.00001 0.00000 0.00012 0.00012 -1.22346 D40 3.11574 -0.00000 0.00000 0.00024 0.00024 3.11598 D41 0.93447 0.00000 0.00000 0.00091 0.00091 0.93538 D42 3.09800 -0.00000 0.00000 0.00079 0.00079 3.09879 D43 0.51324 -0.00001 0.00000 -0.00010 -0.00010 0.51314 D44 -2.71089 -0.00001 0.00000 -0.00001 -0.00001 -2.71090 D45 2.78947 -0.00001 0.00000 -0.00016 -0.00016 2.78931 D46 -0.43466 -0.00000 0.00000 -0.00007 -0.00007 -0.43473 D47 -1.55452 0.00001 0.00000 0.00034 0.00034 -1.55418 D48 1.50454 0.00001 0.00000 0.00043 0.00043 1.50497 D49 0.62585 -0.00001 0.00000 -0.01676 -0.01676 0.60909 D50 2.83385 -0.00001 0.00000 -0.01681 -0.01681 2.81704 D51 -1.41314 0.00001 0.00000 -0.01621 -0.01621 -1.42935 D52 3.05672 0.00000 0.00000 0.00013 0.00013 3.05685 D53 -0.08923 0.00000 0.00000 0.00015 0.00015 -0.08908 D54 -0.00482 0.00000 0.00000 0.00005 0.00005 -0.00477 D55 3.13243 -0.00000 0.00000 0.00006 0.00006 3.13249 D56 -3.06057 -0.00000 0.00000 -0.00018 -0.00018 -3.06075 D57 0.08411 -0.00000 0.00000 -0.00015 -0.00015 0.08396 D58 0.00394 -0.00000 0.00000 -0.00010 -0.00010 0.00384 D59 -3.13456 0.00000 0.00000 -0.00007 -0.00007 -3.13463 D60 0.00261 0.00000 0.00000 0.00005 0.00005 0.00266 D61 3.13840 -0.00000 0.00000 0.00002 0.00002 3.13842 D62 -3.13469 0.00000 0.00000 0.00003 0.00003 -3.13465 D63 0.00110 0.00000 0.00000 0.00001 0.00001 0.00111 D64 0.00070 -0.00000 0.00000 -0.00009 -0.00009 0.00060 D65 3.13605 -0.00000 0.00000 -0.00011 -0.00011 3.13594 D66 -3.13517 -0.00000 0.00000 -0.00006 -0.00006 -3.13523 D67 0.00019 -0.00000 0.00000 -0.00008 -0.00008 0.00010 D68 -0.00156 0.00000 0.00000 0.00004 0.00004 -0.00152 D69 3.13403 0.00000 0.00000 0.00005 0.00005 3.13408 D70 -3.13691 0.00000 0.00000 0.00006 0.00006 -3.13685 D71 -0.00132 0.00000 0.00000 0.00007 0.00007 -0.00125 D72 -3.13967 0.00000 0.00000 0.00032 0.00032 -3.13935 D73 0.00306 -0.00000 0.00000 0.00031 0.00031 0.00336 D74 -0.00429 -0.00000 0.00000 0.00030 0.00030 -0.00400 D75 3.13843 -0.00000 0.00000 0.00029 0.00029 3.13872 D76 -0.00086 0.00000 0.00000 0.00006 0.00006 -0.00080 D77 3.13763 -0.00000 0.00000 0.00003 0.00003 3.13766 D78 -3.13637 0.00000 0.00000 0.00005 0.00005 -3.13633 D79 0.00212 -0.00000 0.00000 0.00001 0.00001 0.00213 D80 -2.11752 0.00000 0.00000 -0.00069 -0.00069 -2.11820 D81 -0.00583 -0.00000 0.00000 -0.00005 -0.00005 -0.00589 D82 -3.14046 -0.00000 0.00000 -0.00001 -0.00001 -3.14046 D83 3.13475 0.00000 0.00000 -0.00007 -0.00007 3.13467 D84 0.00012 -0.00000 0.00000 -0.00002 -0.00002 0.00010 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.030415 0.001800 NO RMS Displacement 0.002835 0.001200 NO Predicted change in Energy=-1.725587D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977401 -0.998079 -0.688722 2 8 0 -6.255449 -0.365893 0.371565 3 6 0 -4.926030 -0.100486 0.178259 4 6 0 -4.217328 -0.407142 -0.993529 5 6 0 -2.856785 -0.088569 -1.080992 6 6 0 -2.177187 0.534504 -0.026506 7 6 0 -0.698285 0.870727 -0.126927 8 6 0 0.178209 -0.368146 -0.159751 9 6 0 1.627456 -0.194383 -0.181283 10 6 0 2.291631 0.918748 0.407983 11 6 0 3.672505 1.004583 0.456551 12 6 0 4.454744 -0.029756 -0.091395 13 6 0 3.837024 -1.146918 -0.687180 14 6 0 2.456336 -1.216934 -0.726084 15 1 0 1.983749 -2.082408 -1.191889 16 1 0 4.449168 -1.937497 -1.113987 17 7 0 5.881977 0.057975 -0.049668 18 8 0 6.559460 -0.864775 -0.541195 19 8 0 6.412317 1.054110 0.478099 20 1 0 4.161004 1.864307 0.908263 21 1 0 1.707588 1.733271 0.832022 22 1 0 -0.152572 -1.062995 -0.943953 23 1 0 -0.439362 1.483505 0.750900 24 6 0 -2.907288 0.840237 1.133125 25 6 0 -4.261888 0.527426 1.243442 26 1 0 -4.820753 0.769603 2.147251 27 1 0 -2.408713 1.334173 1.968557 28 1 0 -2.322743 -0.328077 -2.000602 29 1 0 -4.705709 -0.888390 -1.837333 30 1 0 -8.002466 -1.110600 -0.324062 31 1 0 -6.975545 -0.375631 -1.595349 32 1 0 -6.557930 -1.988258 -0.918683 33 8 0 -0.432013 1.662407 -1.322143 34 1 0 -1.023083 2.427921 -1.309711 35 1 0 -0.074364 -1.017875 0.936738 36 8 0 -0.330116 -1.709465 2.080125 37 1 0 -1.271639 -1.560078 2.239896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430064 0.000000 3 C 2.401136 1.369366 0.000000 4 C 2.839034 2.453390 1.403347 0.000000 5 C 4.237990 3.706447 2.422319 1.400078 0.000000 6 C 5.082263 4.195402 2.828653 2.446223 1.400718 7 C 6.575359 5.714875 4.348588 3.842865 2.547471 8 C 7.202734 6.455561 5.122417 4.474087 3.184028 9 C 8.657193 7.904129 6.564013 5.904788 4.574832 10 C 9.528480 8.643160 7.292890 6.788871 5.453248 11 C 10.896917 10.022460 8.673720 8.145254 6.796370 12 C 11.488620 10.725464 9.384916 8.727033 7.378429 13 C 10.815449 10.177866 8.867644 8.094054 6.788391 14 C 9.436350 8.821809 7.520879 6.727934 5.443200 15 H 9.040528 8.560093 7.317811 6.426447 5.236264 16 H 11.473004 10.920881 9.640480 8.801401 7.536350 17 N 12.918484 12.152128 10.811571 10.153973 8.800628 18 O 13.538321 12.857057 11.533353 10.795981 9.463590 19 O 13.596231 12.747551 11.400926 10.830065 9.468512 20 H 11.610671 10.666037 9.325637 8.886661 7.551173 21 H 9.230491 8.247937 6.913389 6.558859 5.273729 22 H 6.829908 6.281851 4.997168 4.117626 2.877682 23 H 7.139799 6.114821 4.792404 4.570624 3.416310 24 C 4.823313 3.639355 2.423231 2.791919 2.401571 25 C 3.665301 2.352121 1.403556 2.424755 2.785095 26 H 3.977257 2.549659 2.155241 3.407836 3.874942 27 H 5.776975 4.498665 3.405921 3.882940 3.394806 28 H 4.882189 4.592906 3.402401 2.147068 1.090067 29 H 2.547925 2.748442 2.175304 1.087254 2.151810 30 H 1.093799 2.022511 3.276754 3.907723 5.300521 31 H 1.099735 2.094609 2.724317 2.823285 4.160667 32 H 1.099678 2.094828 2.725815 2.825588 4.163369 33 O 7.093765 6.394924 5.055213 4.326619 3.000597 34 H 6.897609 6.165205 4.882611 4.282611 3.122098 35 H 7.091857 6.241019 4.995554 4.611191 3.560437 36 O 7.235951 6.311413 5.227651 5.123847 4.359359 37 H 6.438041 5.454824 4.442446 4.523426 3.963120 6 7 8 9 10 6 C 0.000000 7 C 1.519961 0.000000 8 C 2.525950 1.517935 0.000000 9 C 3.876924 2.558611 1.459786 0.000000 10 C 4.506302 3.037768 2.538694 1.423876 0.000000 11 C 5.888396 4.411595 3.804512 2.454909 1.384391 12 C 6.656208 5.231238 4.290447 2.833503 2.414145 13 C 6.279681 4.995378 3.777776 2.458748 2.802605 14 C 5.002647 3.830007 2.496205 1.424591 2.423710 15 H 5.051705 4.128978 2.695176 2.170923 3.414867 16 H 7.155556 5.946149 4.649142 3.445351 3.889665 17 N 8.073273 6.630715 5.720722 4.264030 3.720344 18 O 8.862950 7.473851 6.411903 4.990353 4.721891 19 O 8.619988 7.138652 6.426023 4.988829 4.123505 20 H 6.543304 5.066706 4.689046 3.441537 2.153814 21 H 4.155188 2.729796 2.781828 2.179233 1.088285 22 H 2.737294 2.169013 1.098729 2.122417 3.424787 23 H 2.127204 1.101416 2.153901 2.820640 2.809780 24 C 1.404018 2.543296 3.556967 4.833427 5.249834 25 C 2.441065 3.833410 4.741884 6.102067 6.618137 26 H 3.430588 4.709231 5.621953 6.923204 7.323476 27 H 2.161794 2.744339 3.757626 4.821717 4.970030 28 H 2.159232 2.754388 3.105656 4.351077 5.352411 29 H 3.420109 4.698875 5.190144 6.582790 7.567692 30 H 6.060427 7.570705 8.215940 9.674463 10.517726 31 H 5.129703 6.566099 7.296382 8.720324 9.569185 32 H 5.133344 6.567809 6.969671 8.412033 9.408797 33 O 2.448769 1.458149 2.417989 2.998440 3.311284 34 H 2.561952 1.982252 3.253230 3.895534 4.026835 35 H 2.785603 2.255545 1.299319 2.196430 3.102905 36 O 3.589562 3.415262 2.659806 3.352839 4.071500 37 H 3.216189 3.440843 3.046484 4.016464 4.711409 11 12 13 14 15 11 C 0.000000 12 C 1.407836 0.000000 13 C 2.442160 1.408754 0.000000 14 C 2.795144 2.409534 1.383008 0.000000 15 H 3.885713 3.395627 2.136469 1.090577 0.000000 16 H 3.424271 2.164533 1.087153 2.154311 2.470903 17 N 2.456439 1.430535 2.457646 3.717250 4.591524 18 O 3.581132 2.308550 2.740908 4.122357 4.779453 19 O 2.740345 2.308935 3.582532 4.717783 5.677924 20 H 1.087106 2.161729 3.423138 3.882142 4.972689 21 H 2.129052 3.392320 3.890753 3.419360 4.328035 22 H 4.568096 4.798104 3.998731 2.622512 2.380029 23 H 4.150115 5.191502 5.222516 4.225982 4.728808 24 C 6.616528 7.513712 7.262784 6.037970 6.153843 25 C 7.987582 8.835832 8.492532 7.215010 7.193751 26 H 8.663089 9.575248 9.309358 8.072076 8.098461 27 H 6.275030 7.294570 7.226201 6.118655 6.399622 28 H 6.614875 7.047581 6.351244 5.025342 4.719912 29 H 8.890428 9.364799 8.623686 7.255185 6.825769 30 H 11.890681 12.506176 11.845112 10.467066 10.070849 31 H 10.931434 11.533994 10.878018 9.509143 9.129337 32 H 10.747565 11.216021 10.431515 9.049256 8.546565 33 O 4.521454 5.315878 5.149772 4.121705 4.458308 34 H 5.214797 6.126260 6.065282 5.072666 5.421990 35 H 4.284850 4.748290 4.237064 3.034641 3.146444 36 O 5.101276 5.516503 5.033834 3.985186 4.024814 37 H 5.848279 6.369322 5.902280 4.776252 4.758941 16 17 18 19 20 16 H 0.000000 17 N 2.677243 0.000000 18 O 2.435602 1.245813 0.000000 19 O 3.916428 1.245826 2.177781 0.000000 20 H 4.315814 2.672492 3.911701 2.431023 0.000000 21 H 4.977726 4.583614 5.672410 4.766655 2.458096 22 H 4.687182 6.202588 6.727026 7.042878 5.532335 23 H 6.251303 6.529347 7.494494 6.870539 4.618781 24 C 8.178189 8.902927 9.763695 9.345044 7.145631 25 C 9.354989 10.236724 11.055529 10.714560 8.534911 26 H 10.192915 10.949032 11.807125 11.359969 9.132657 27 H 8.199783 8.627714 9.568822 8.950445 6.675810 28 H 7.016773 8.442311 9.017286 9.184535 7.436869 29 H 9.243139 10.779167 11.339514 11.521503 9.681644 30 H 12.504036 13.936233 14.565619 14.598472 12.582475 31 H 11.541022 12.957353 13.584802 13.622709 11.632201 32 H 11.008947 12.636991 13.170825 13.395309 11.535837 33 O 6.068655 6.637760 7.475107 7.103221 5.109920 34 H 7.002907 7.408387 8.302253 7.769736 5.666730 35 H 5.051091 6.132572 6.798187 6.824991 5.123097 36 O 5.752904 6.800732 7.419641 7.460847 5.857923 37 H 6.642184 7.683385 8.339306 8.305485 6.558450 21 22 23 24 25 21 H 0.000000 22 H 3.799129 0.000000 23 H 2.162951 3.072367 0.000000 24 C 4.710122 3.940179 2.578866 0.000000 25 C 6.103931 4.919412 3.970943 1.394619 0.000000 26 H 6.728872 5.891169 4.653605 2.166746 1.089886 27 H 4.288930 4.395373 2.320201 1.091099 2.147299 28 H 5.340082 2.523144 3.794695 3.395127 3.875046 29 H 7.424886 4.643240 5.525084 3.878929 3.419457 30 H 10.183775 7.874475 8.067556 5.647122 4.374028 31 H 9.259394 6.888377 7.189086 5.047139 4.029662 32 H 9.232200 6.471890 7.230319 5.053463 4.034260 33 O 3.036995 2.765670 2.080761 3.582079 4.747457 34 H 3.539226 3.616360 2.340677 3.469642 4.540962 35 H 3.279500 1.882858 2.534692 3.393613 4.474079 36 O 4.190754 3.097498 3.460322 3.746946 4.600277 37 H 4.658760 3.411202 3.489010 3.108345 3.780501 26 27 28 29 30 26 H 0.000000 27 H 2.483669 0.000000 28 H 4.964840 4.304031 0.000000 29 H 4.317301 4.969988 2.453392 0.000000 30 H 4.445879 6.520973 5.973472 3.634277 0.000000 31 H 4.467856 6.039935 4.670658 2.339579 1.791903 32 H 4.474766 6.049025 4.675848 2.341869 1.791798 33 O 5.665230 3.852763 2.827930 5.003645 8.123883 34 H 5.396564 3.723345 3.124415 4.983777 7.886978 35 H 5.214272 3.470730 3.762844 5.400148 8.028264 36 O 5.129923 3.687376 4.746696 5.930131 8.062487 37 H 4.246435 3.121418 4.539214 5.372876 7.216643 31 32 33 34 35 31 H 0.000000 32 H 1.798012 0.000000 33 O 6.859012 7.142618 0.000000 34 H 6.585841 7.091550 0.967227 0.000000 35 H 7.379041 6.813286 3.523403 4.221388 0.000000 36 O 7.710379 6.917820 4.791171 5.393436 1.360528 37 H 6.974709 6.172911 4.876217 5.344682 1.850857 36 37 36 O 0.000000 37 H 0.966596 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989348 -0.967849 -0.501887 2 8 0 -6.258405 -0.126599 0.394274 3 6 0 -4.922918 0.061987 0.157476 4 6 0 -4.216217 -0.515616 -0.908512 5 6 0 -2.848908 -0.251929 -1.053957 6 6 0 -2.160479 0.579967 -0.161754 7 6 0 -0.674416 0.855584 -0.322788 8 6 0 0.175824 -0.375628 -0.067180 9 6 0 1.628494 -0.239807 -0.114907 10 6 0 2.313704 0.964449 0.213238 11 6 0 3.695880 1.031838 0.253076 12 6 0 4.458251 -0.114818 -0.040131 13 6 0 3.819425 -1.325388 -0.373313 14 6 0 2.437732 -1.375189 -0.407312 15 1 0 1.948809 -2.314105 -0.669515 16 1 0 4.416412 -2.203904 -0.605085 17 7 0 5.886842 -0.048043 -0.006983 18 8 0 6.546616 -1.071201 -0.271361 19 8 0 6.436020 1.030998 0.286543 20 1 0 4.200644 1.961653 0.502989 21 1 0 1.745328 1.865104 0.437144 22 1 0 -0.166457 -1.223171 -0.676868 23 1 0 -0.406082 1.645786 0.396028 24 6 0 -2.888547 1.154345 0.892416 25 6 0 -4.249882 0.901320 1.058872 26 1 0 -4.807082 1.352574 1.879693 27 1 0 -2.382960 1.814501 1.598866 28 1 0 -2.316407 -0.703668 -1.890988 29 1 0 -4.711310 -1.165510 -1.625897 30 1 0 -8.017999 -0.974781 -0.130102 31 1 0 -6.970744 -0.566721 -1.525687 32 1 0 -6.589988 -1.992443 -0.498465 33 8 0 -0.386737 1.351056 -1.663663 34 1 0 -0.961541 2.111034 -1.829681 35 1 0 -0.094768 -0.755452 1.145562 36 8 0 -0.369608 -1.165375 2.413420 37 1 0 -1.308390 -0.965218 2.527152 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0583173 0.0961100 0.0955514 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5323984131 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 0.001230 0.000022 0.000020 Ang= 0.14 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2735. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1970 446. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2735. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1325 918. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869090 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0062 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 -0.000000450 -0.000000562 -0.000000368 2 8 0.000001270 -0.000002136 0.000000764 3 6 -0.000000806 0.000002253 -0.000001878 4 6 0.000000728 -0.000000806 -0.000000192 5 6 0.000000139 -0.000004403 0.000000279 6 6 -0.000002994 -0.000016155 -0.000001161 7 6 0.000003690 0.000006848 -0.000007159 8 6 0.000002428 -0.000016857 -0.000001419 9 6 -0.000000768 0.000001889 -0.000004838 10 6 0.000000890 -0.000000905 -0.000000614 11 6 0.000000715 -0.000000152 0.000000448 12 6 -0.000001727 0.000000316 0.000000784 13 6 0.000000506 0.000000523 -0.000000208 14 6 -0.000000553 0.000001434 -0.000000605 15 1 0.000000068 -0.000000758 0.000001974 16 1 0.000000345 -0.000000749 0.000002008 17 7 0.000002518 0.000000887 0.000000322 18 8 -0.000001047 -0.000000115 0.000003617 19 8 -0.000000796 0.000001194 -0.000003168 20 1 -0.000000013 0.000000939 -0.000001324 21 1 0.000000133 0.000001302 -0.000001479 22 1 -0.000002310 -0.000004697 0.000004781 23 1 -0.000002017 -0.000003529 0.000000328 24 6 -0.000002801 0.000009659 -0.000004204 25 6 -0.000000406 0.000001846 -0.000000713 26 1 -0.000000134 0.000001092 -0.000000686 27 1 -0.000000042 0.000001480 -0.000000604 28 1 -0.000000902 -0.000002578 -0.000000069 29 1 0.000000318 -0.000001711 0.000000615 30 1 0.000000046 -0.000000307 0.000000233 31 1 0.000000561 -0.000002188 -0.000000201 32 1 -0.000000359 -0.000001526 0.000001767 33 8 0.000004342 0.000007904 0.000006592 34 1 -0.000003748 -0.000002265 -0.000000803 35 1 0.000005574 0.000012818 0.000004037 36 8 0.000000847 0.000002567 -0.000003368 37 1 -0.000003245 0.000007449 0.000006513 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016857 RMS 0.000003674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015850 RMS 0.000003273 Search for a saddle point. Step number 90 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06024 -0.00003 0.00128 0.00337 0.00387 Eigenvalues --- 0.00409 0.00592 0.00634 0.01365 0.01461 Eigenvalues --- 0.01694 0.01706 0.01760 0.01801 0.01832 Eigenvalues --- 0.01993 0.02023 0.02083 0.02152 0.02285 Eigenvalues --- 0.02304 0.02395 0.02433 0.02533 0.02745 Eigenvalues --- 0.02796 0.02810 0.02864 0.03216 0.03953 Eigenvalues --- 0.04319 0.04733 0.05421 0.06456 0.06549 Eigenvalues --- 0.07633 0.07837 0.08309 0.08406 0.09474 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11407 Eigenvalues --- 0.11738 0.11760 0.12357 0.12456 0.12555 Eigenvalues --- 0.12847 0.15299 0.16128 0.17125 0.17319 Eigenvalues --- 0.17824 0.18082 0.18199 0.18419 0.18851 Eigenvalues --- 0.19433 0.19821 0.21112 0.21786 0.21914 Eigenvalues --- 0.22180 0.24216 0.25590 0.27996 0.29330 Eigenvalues --- 0.32075 0.32681 0.33002 0.33155 0.33933 Eigenvalues --- 0.34093 0.34294 0.34549 0.35489 0.35680 Eigenvalues --- 0.35737 0.35853 0.36105 0.36483 0.36517 Eigenvalues --- 0.36713 0.36786 0.37435 0.39409 0.40384 Eigenvalues --- 0.41150 0.41964 0.44202 0.44869 0.45247 Eigenvalues --- 0.45911 0.46425 0.49084 0.49880 0.50368 Eigenvalues --- 0.51797 0.52325 0.52344 0.52582 0.68035 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.82122 -0.52446 0.06522 0.05708 0.05679 D35 D38 D32 R16 R17 1 -0.05571 -0.05287 -0.05151 -0.04923 0.04804 RFO step: Lambda0=9.597320508D-11 Lambda=-2.89512795D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.931 Iteration 1 RMS(Cart)= 0.12531326 RMS(Int)= 0.18595903 Iteration 2 RMS(Cart)= 0.02614343 RMS(Int)= 0.16039597 Iteration 3 RMS(Cart)= 0.02541511 RMS(Int)= 0.13493021 Iteration 4 RMS(Cart)= 0.02557082 RMS(Int)= 0.10946745 Iteration 5 RMS(Cart)= 0.02569830 RMS(Int)= 0.08400809 Iteration 6 RMS(Cart)= 0.02576903 RMS(Int)= 0.05855645 Iteration 7 RMS(Cart)= 0.02577006 RMS(Int)= 0.03313062 Iteration 8 RMS(Cart)= 0.02569839 RMS(Int)= 0.00798253 Iteration 9 RMS(Cart)= 0.00787554 RMS(Int)= 0.00025963 Iteration 10 RMS(Cart)= 0.00025086 RMS(Int)= 0.00003646 Iteration 11 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00000 0.00000 0.00075 0.00075 2.70318 R2 2.06698 -0.00000 0.00000 -0.00014 -0.00014 2.06684 R3 2.07820 0.00000 0.00000 -0.00026 -0.00026 2.07794 R4 2.07809 -0.00000 0.00000 -0.00017 -0.00017 2.07792 R5 2.58773 -0.00000 0.00000 -0.00093 -0.00093 2.58680 R6 2.65194 -0.00000 0.00000 -0.00005 -0.00005 2.65189 R7 2.65234 0.00000 0.00000 0.00021 0.00021 2.65255 R8 2.64576 -0.00000 0.00000 -0.00131 -0.00131 2.64446 R9 2.05461 -0.00000 0.00000 0.00012 0.00012 2.05473 R10 2.64697 0.00000 0.00000 -0.00045 -0.00045 2.64653 R11 2.05993 -0.00000 0.00000 -0.00068 -0.00068 2.05925 R12 2.87231 0.00001 0.00000 0.00406 0.00406 2.87637 R13 2.65321 0.00000 0.00000 0.00127 0.00127 2.65448 R14 2.86848 0.00000 0.00000 0.00521 0.00521 2.87369 R15 2.08137 0.00000 0.00000 0.00155 0.00156 2.08294 R16 2.75550 0.00000 0.00000 -0.00614 -0.00613 2.74937 R17 2.75860 0.00000 0.00000 -0.00424 -0.00424 2.75436 R18 2.07630 0.00000 0.00000 -0.00119 -0.00119 2.07510 R19 2.45536 -0.00001 0.00000 0.00831 0.00831 2.46367 R20 2.69074 0.00000 0.00000 0.00156 0.00157 2.69230 R21 2.69209 -0.00000 0.00000 -0.00030 -0.00030 2.69178 R22 2.61612 0.00000 0.00000 -0.00109 -0.00108 2.61504 R23 2.05656 0.00000 0.00000 0.00096 0.00096 2.05752 R24 2.66042 -0.00000 0.00000 0.00088 0.00089 2.66131 R25 2.05433 -0.00000 0.00000 0.00007 0.00007 2.05440 R26 2.66216 -0.00000 0.00000 0.00003 0.00002 2.66218 R27 2.70332 0.00000 0.00000 -0.00117 -0.00117 2.70215 R28 2.61351 -0.00000 0.00000 0.00010 0.00010 2.61360 R29 2.05442 0.00000 0.00000 0.00012 0.00012 2.05454 R30 2.06089 0.00000 0.00000 -0.00014 -0.00014 2.06075 R31 2.35425 -0.00000 0.00000 0.00020 0.00020 2.35444 R32 2.35427 -0.00000 0.00000 0.00060 0.00060 2.35487 R33 3.93207 -0.00000 0.00000 -0.00720 -0.00721 3.92486 R34 2.63545 0.00000 0.00000 0.00140 0.00140 2.63685 R35 2.06188 0.00000 0.00000 0.00121 0.00121 2.06309 R36 2.05959 0.00000 0.00000 -0.00013 -0.00013 2.05946 R37 1.82779 0.00000 0.00000 0.00019 0.00019 1.82799 R38 2.57103 -0.00000 0.00000 -0.02558 -0.02558 2.54544 R39 1.82660 0.00000 0.00000 -0.00011 -0.00011 1.82649 A1 1.84565 0.00000 0.00000 0.00004 0.00004 1.84570 A2 1.93925 -0.00000 0.00000 -0.00051 -0.00051 1.93874 A3 1.93963 0.00000 0.00000 -0.00022 -0.00022 1.93941 A4 1.91203 -0.00000 0.00000 0.00016 0.00016 1.91220 A5 1.91194 -0.00000 0.00000 0.00005 0.00005 1.91200 A6 1.91410 -0.00000 0.00000 0.00045 0.00045 1.91455 A7 2.06137 -0.00000 0.00000 -0.00016 -0.00016 2.06121 A8 2.17219 -0.00000 0.00000 -0.00055 -0.00055 2.17165 A9 2.02523 0.00000 0.00000 0.00038 0.00038 2.02562 A10 2.08574 0.00000 0.00000 0.00017 0.00017 2.08591 A11 2.08655 0.00000 0.00000 0.00023 0.00023 2.08677 A12 2.11520 0.00000 0.00000 0.00034 0.00034 2.11554 A13 2.08144 -0.00000 0.00000 -0.00057 -0.00057 2.08087 A14 2.12429 0.00000 0.00000 -0.00014 -0.00014 2.12415 A15 2.07007 -0.00000 0.00000 0.00086 0.00086 2.07093 A16 2.08879 0.00000 0.00000 -0.00072 -0.00072 2.08807 A17 2.11850 -0.00000 0.00000 -0.00600 -0.00601 2.11250 A18 2.05595 -0.00000 0.00000 0.00128 0.00128 2.05723 A19 2.10873 0.00000 0.00000 0.00472 0.00471 2.11344 A20 1.96353 -0.00001 0.00000 -0.01249 -0.01248 1.95105 A21 1.87459 0.00001 0.00000 0.00324 0.00323 1.87782 A22 1.93043 -0.00001 0.00000 -0.00135 -0.00131 1.92912 A23 1.91300 -0.00000 0.00000 0.00111 0.00109 1.91409 A24 1.89647 0.00001 0.00000 0.01184 0.01183 1.90831 A25 2.06738 0.00001 0.00000 0.00953 0.00926 2.07664 A26 1.93665 0.00000 0.00000 0.00557 0.00545 1.94210 A27 1.85212 -0.00002 0.00000 -0.04240 -0.04247 1.80965 A28 1.94296 -0.00000 0.00000 0.00704 0.00695 1.94991 A29 1.83896 0.00001 0.00000 -0.01105 -0.01125 1.82771 A30 1.80036 0.00001 0.00000 0.03012 0.03025 1.83061 A31 2.15321 0.00000 0.00000 -0.00349 -0.00352 2.14968 A32 2.09190 -0.00000 0.00000 0.00268 0.00264 2.09454 A33 2.03532 -0.00000 0.00000 -0.00023 -0.00026 2.03507 A34 2.12735 0.00000 0.00000 0.00039 0.00038 2.12772 A35 2.08981 0.00000 0.00000 -0.00084 -0.00088 2.08893 A36 2.06602 -0.00000 0.00000 0.00050 0.00046 2.06648 A37 2.08865 0.00000 0.00000 -0.00022 -0.00023 2.08842 A38 2.10811 0.00000 0.00000 0.00007 0.00005 2.10815 A39 2.08642 -0.00000 0.00000 0.00021 0.00018 2.08660 A40 2.09855 0.00000 0.00000 -0.00022 -0.00023 2.09832 A41 2.09202 0.00000 0.00000 0.00137 0.00137 2.09338 A42 2.09260 -0.00000 0.00000 -0.00112 -0.00112 2.09148 A43 2.08265 -0.00000 0.00000 0.00054 0.00053 2.08318 A44 2.08957 0.00000 0.00000 -0.00073 -0.00073 2.08884 A45 2.11095 0.00000 0.00000 0.00017 0.00017 2.11112 A46 2.13384 0.00000 0.00000 -0.00029 -0.00030 2.13355 A47 2.07241 -0.00000 0.00000 -0.00000 -0.00000 2.07240 A48 2.07693 -0.00000 0.00000 0.00030 0.00030 2.07723 A49 2.07787 -0.00000 0.00000 -0.00141 -0.00141 2.07646 A50 2.07842 0.00000 0.00000 0.00149 0.00149 2.07991 A51 2.12689 0.00000 0.00000 -0.00009 -0.00009 2.12681 A52 2.11950 -0.00000 0.00000 -0.00196 -0.00196 2.11753 A53 2.08675 0.00000 0.00000 0.00198 0.00198 2.08873 A54 2.07694 0.00000 0.00000 -0.00003 -0.00003 2.07691 A55 2.09430 -0.00000 0.00000 0.00039 0.00038 2.09468 A56 2.07844 -0.00000 0.00000 -0.00036 -0.00036 2.07808 A57 2.11042 0.00000 0.00000 -0.00007 -0.00007 2.11035 A58 1.88344 -0.00000 0.00000 -0.00303 -0.00303 1.88041 A59 1.62391 -0.00000 0.00000 -0.00826 -0.00827 1.61564 A60 1.81672 0.00000 0.00000 0.01101 0.01101 1.82773 A61 3.14705 -0.00000 0.00000 -0.01794 -0.01795 3.12911 A62 3.13201 0.00001 0.00000 -0.03082 -0.03079 3.10122 D1 -3.14004 0.00000 0.00000 0.00765 0.00765 -3.13239 D2 -1.06677 0.00000 0.00000 0.00760 0.00760 -1.05917 D3 1.06978 0.00000 0.00000 0.00767 0.00767 1.07746 D4 -0.00040 -0.00000 0.00000 -0.00964 -0.00964 -0.01004 D5 3.13538 -0.00000 0.00000 -0.00913 -0.00913 3.12625 D6 3.14110 -0.00000 0.00000 -0.00080 -0.00080 3.14030 D7 -0.00014 -0.00000 0.00000 -0.00012 -0.00012 -0.00026 D8 0.00551 -0.00000 0.00000 -0.00133 -0.00133 0.00418 D9 -3.13573 0.00000 0.00000 -0.00064 -0.00065 -3.13638 D10 -3.13757 0.00000 0.00000 0.00597 0.00598 -3.13159 D11 -0.00287 0.00000 0.00000 -0.00021 -0.00021 -0.00308 D12 -0.00149 0.00000 0.00000 0.00645 0.00646 0.00497 D13 3.13322 0.00000 0.00000 0.00027 0.00027 3.13349 D14 -0.00235 -0.00000 0.00000 -0.00252 -0.00252 -0.00487 D15 -3.13510 0.00000 0.00000 -0.00240 -0.00241 -3.13750 D16 3.13890 -0.00000 0.00000 -0.00319 -0.00319 3.13571 D17 0.00615 0.00000 0.00000 -0.00307 -0.00307 0.00308 D18 3.13621 0.00000 0.00000 0.00781 0.00779 -3.13919 D19 -0.00477 0.00000 0.00000 0.00119 0.00119 -0.00358 D20 -0.01432 0.00000 0.00000 0.00769 0.00768 -0.00664 D21 3.12789 -0.00000 0.00000 0.00107 0.00108 3.12897 D22 -1.18271 -0.00000 0.00000 -0.05208 -0.05208 -1.23480 D23 2.99389 -0.00000 0.00000 -0.04799 -0.04799 2.94590 D24 0.94167 0.00000 0.00000 -0.04651 -0.04650 0.89517 D25 1.95824 0.00000 0.00000 -0.04526 -0.04527 1.91297 D26 -0.14834 0.00000 0.00000 -0.04117 -0.04118 -0.18952 D27 -2.20056 0.00001 0.00000 -0.03969 -0.03968 -2.24025 D28 0.00890 0.00000 0.00000 0.00405 0.00405 0.01295 D29 -3.13166 0.00000 0.00000 0.00931 0.00932 -3.12233 D30 -3.13208 -0.00000 0.00000 -0.00253 -0.00256 -3.13463 D31 0.01055 -0.00000 0.00000 0.00273 0.00272 0.01327 D32 -3.08404 -0.00001 0.00000 -0.07695 -0.07700 3.12214 D33 0.92011 -0.00001 0.00000 -0.10249 -0.10257 0.81754 D34 -1.02363 -0.00001 0.00000 -0.11793 -0.11786 -1.14149 D35 -0.99967 -0.00001 0.00000 -0.08015 -0.08019 -1.07986 D36 3.00448 -0.00001 0.00000 -0.10569 -0.10576 2.89872 D37 1.06074 -0.00001 0.00000 -0.12113 -0.12104 0.93969 D38 1.05557 -0.00001 0.00000 -0.07530 -0.07530 0.98027 D39 -1.22346 -0.00001 0.00000 -0.10084 -0.10088 -1.32433 D40 3.11598 -0.00001 0.00000 -0.11627 -0.11616 2.99982 D41 0.93538 0.00000 0.00000 0.01245 0.01245 0.94783 D42 3.09879 -0.00000 0.00000 0.00393 0.00393 3.10272 D43 0.51314 -0.00000 0.00000 0.09190 0.09186 0.60500 D44 -2.71090 -0.00000 0.00000 0.07636 0.07633 -2.63456 D45 2.78931 0.00000 0.00000 0.11686 0.11687 2.90618 D46 -0.43473 0.00000 0.00000 0.10133 0.10134 -0.33339 D47 -1.55418 0.00001 0.00000 0.14921 0.14923 -1.40494 D48 1.50497 0.00001 0.00000 0.13368 0.13371 1.63868 D49 0.60909 -0.00000 0.00000 -1.65337 -1.65341 -1.04432 D50 2.81704 -0.00000 0.00000 -1.66284 -1.66269 1.15435 D51 -1.42935 -0.00000 0.00000 -1.65083 -1.65093 -3.08028 D52 3.05685 -0.00000 0.00000 -0.02343 -0.02341 3.03344 D53 -0.08908 0.00000 0.00000 -0.00831 -0.00829 -0.09737 D54 -0.00477 -0.00000 0.00000 -0.00850 -0.00851 -0.01328 D55 3.13249 0.00000 0.00000 0.00662 0.00661 3.13910 D56 -3.06075 -0.00000 0.00000 0.02705 0.02707 -3.03368 D57 0.08396 0.00000 0.00000 0.02105 0.02107 0.10503 D58 0.00384 0.00000 0.00000 0.01238 0.01237 0.01621 D59 -3.13463 0.00000 0.00000 0.00638 0.00637 -3.12826 D60 0.00266 0.00000 0.00000 -0.00049 -0.00049 0.00217 D61 3.13842 0.00000 0.00000 0.01085 0.01086 -3.13391 D62 -3.13465 -0.00000 0.00000 -0.01542 -0.01542 3.13312 D63 0.00111 0.00000 0.00000 -0.00407 -0.00407 -0.00296 D64 0.00060 -0.00000 0.00000 0.00627 0.00626 0.00687 D65 3.13594 -0.00000 0.00000 0.01057 0.01057 -3.13668 D66 -3.13523 -0.00000 0.00000 -0.00494 -0.00494 -3.14017 D67 0.00010 -0.00000 0.00000 -0.00063 -0.00063 -0.00053 D68 -0.00152 -0.00000 0.00000 -0.00255 -0.00255 -0.00407 D69 3.13408 -0.00000 0.00000 -0.00738 -0.00738 3.12670 D70 -3.13685 -0.00000 0.00000 -0.00686 -0.00686 3.13947 D71 -0.00125 -0.00000 0.00000 -0.01170 -0.01169 -0.01294 D72 -3.13935 -0.00000 0.00000 -0.05734 -0.05734 3.08650 D73 0.00336 -0.00000 0.00000 -0.05565 -0.05565 -0.05229 D74 -0.00400 -0.00000 0.00000 -0.05304 -0.05304 -0.05704 D75 3.13872 -0.00000 0.00000 -0.05135 -0.05135 3.08737 D76 -0.00080 0.00000 0.00000 -0.00708 -0.00707 -0.00788 D77 3.13766 -0.00000 0.00000 -0.00106 -0.00105 3.13660 D78 -3.13633 0.00000 0.00000 -0.00218 -0.00218 -3.13850 D79 0.00213 -0.00000 0.00000 0.00384 0.00384 0.00597 D80 -2.11820 0.00000 0.00000 -0.00772 -0.00772 -2.12592 D81 -0.00589 -0.00000 0.00000 -0.00791 -0.00791 -0.01380 D82 -3.14046 -0.00000 0.00000 -0.00161 -0.00161 3.14111 D83 3.13467 -0.00000 0.00000 -0.01315 -0.01315 3.12152 D84 0.00010 -0.00000 0.00000 -0.00685 -0.00685 -0.00675 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 2.350900 0.001800 NO RMS Displacement 0.246835 0.001200 NO Predicted change in Energy=-1.364228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990614 -1.016685 -0.857806 2 8 0 -6.295675 -0.447431 0.255400 3 6 0 -4.965479 -0.160544 0.106760 4 6 0 -4.228737 -0.397576 -1.063854 5 6 0 -2.870651 -0.062581 -1.104645 6 6 0 -2.220973 0.512067 -0.005080 7 6 0 -0.743667 0.873344 -0.067192 8 6 0 0.139969 -0.364203 -0.079973 9 6 0 1.585755 -0.198866 -0.162424 10 6 0 2.282731 0.882754 0.449224 11 6 0 3.664942 0.948158 0.462308 12 6 0 4.416818 -0.076060 -0.145130 13 6 0 3.766252 -1.157898 -0.770437 14 6 0 2.384037 -1.205770 -0.777155 15 1 0 1.886140 -2.043311 -1.266865 16 1 0 4.355168 -1.936625 -1.248767 17 7 0 5.845459 -0.017672 -0.129905 18 8 0 6.493337 -0.962304 -0.620045 19 8 0 6.407498 0.973325 0.374986 20 1 0 4.178238 1.778607 0.940598 21 1 0 1.721897 1.681500 0.931865 22 1 0 -0.225840 -1.107531 -0.800712 23 1 0 -0.512707 1.484981 0.820217 24 6 0 -2.978039 0.750903 1.153782 25 6 0 -4.330580 0.414133 1.218936 26 1 0 -4.911505 0.602042 2.121664 27 1 0 -2.505607 1.214386 2.022049 28 1 0 -2.313669 -0.249449 -2.022423 29 1 0 -4.693792 -0.836901 -1.943043 30 1 0 -8.023616 -1.152382 -0.525048 31 1 0 -6.968942 -0.341050 -1.725081 32 1 0 -6.562716 -1.990649 -1.136001 33 8 0 -0.464131 1.677129 -1.247249 34 1 0 -1.061745 2.437664 -1.234171 35 1 0 -0.065769 -0.902206 1.089601 36 8 0 -0.287671 -1.507744 2.272168 37 1 0 -0.027596 -0.854410 2.935277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430460 0.000000 3 C 2.400945 1.368875 0.000000 4 C 2.837907 2.452580 1.403321 0.000000 5 C 4.236194 3.705215 2.421859 1.399386 0.000000 6 C 5.080719 4.194244 2.827937 2.445316 1.400481 7 C 6.574316 5.716057 4.350044 3.841131 2.544863 8 C 7.202498 6.444915 5.112920 4.478251 3.194490 9 C 8.643293 7.896411 6.556875 5.887307 4.556964 10 C 9.555686 8.683087 7.330914 6.806458 5.464935 11 C 10.915319 10.060038 8.708605 8.151708 6.796390 12 C 11.468313 10.726409 9.386059 8.700176 7.350379 13 C 10.758148 10.139008 8.832175 8.036419 6.734976 14 C 9.376905 8.773747 7.475907 6.668145 5.387567 15 H 8.945281 8.473855 7.237150 6.335722 5.155256 16 H 11.389729 10.859129 9.584695 8.722746 7.466276 17 N 12.895451 12.154846 10.814472 10.124526 8.770560 18 O 13.486157 12.829276 11.509802 10.746105 9.419587 19 O 13.601078 12.782936 11.432507 10.820311 9.452326 20 H 11.652947 10.729753 9.384198 8.912398 7.567023 21 H 9.294675 8.322945 6.985337 6.611770 5.317960 22 H 6.765625 6.196290 4.917771 4.073876 2.859952 23 H 7.144046 6.123395 4.800413 4.571940 3.414667 24 C 4.824066 3.640028 2.424234 2.793056 2.402870 25 C 3.665498 2.352083 1.403669 2.424948 2.785261 26 H 3.977463 2.549562 2.155062 3.407776 3.875033 27 H 5.778108 4.499700 3.407306 3.884636 3.397075 28 H 4.880451 4.591736 3.401973 2.146691 1.089708 29 H 2.546655 2.747884 2.175537 1.087316 2.150889 30 H 1.093725 2.022829 3.276450 3.906552 5.298740 31 H 1.099599 2.094494 2.720677 2.819421 4.154331 32 H 1.099589 2.094953 2.728535 2.826755 4.165306 33 O 7.071300 6.385813 5.047030 4.302359 2.972922 34 H 6.872094 6.159271 4.877286 4.254108 3.088713 35 H 7.194372 6.301940 5.052049 4.714057 3.658832 36 O 7.413995 6.425553 5.327836 5.281432 4.490340 37 H 7.930791 6.829070 5.732770 5.818190 5.003092 6 7 8 9 10 6 C 0.000000 7 C 1.522108 0.000000 8 C 2.519426 1.520690 0.000000 9 C 3.875740 2.566108 1.457543 0.000000 10 C 4.541712 3.070156 2.535030 1.424706 0.000000 11 C 5.920525 4.440923 3.800235 2.455396 1.383819 12 C 6.665267 5.247671 4.287040 2.833778 2.413899 13 C 6.262700 4.995985 3.775793 2.458452 2.802261 14 C 4.975257 3.822210 2.496024 1.424431 2.424088 15 H 4.999043 4.106333 2.697634 2.170714 3.415275 16 H 7.126604 5.940552 4.648278 3.445228 3.889353 17 N 8.084771 6.649393 5.716222 4.263680 3.720106 18 O 8.859523 7.486620 6.404271 4.987646 4.719829 19 O 8.649145 7.165520 6.424786 4.991196 4.126429 20 H 6.591535 5.104928 4.684102 3.442096 2.153358 21 H 4.218016 2.780330 2.776907 2.179857 1.088794 22 H 2.690109 2.174871 1.098098 2.124844 3.437514 23 H 2.132100 1.102243 2.157733 2.864344 2.883537 24 C 1.404689 2.549154 3.533778 4.843828 5.309377 25 C 2.440952 3.838092 4.720041 6.106304 6.674425 26 H 3.430758 4.715461 5.594482 6.933463 7.391406 27 H 2.164144 2.754209 3.729545 4.848550 5.050934 28 H 2.158279 2.747453 3.131552 4.320610 5.340207 29 H 3.419101 4.695449 5.201897 6.558233 7.573112 30 H 6.058996 7.570394 8.213614 9.663370 10.550440 31 H 5.121466 6.555715 7.296817 8.697411 9.582210 32 H 5.137442 6.573138 6.977573 8.399758 9.434581 33 O 2.446803 1.454903 2.427860 2.982991 3.324801 34 H 2.561718 1.977400 3.259869 3.887054 4.054267 35 H 2.800607 2.224925 1.303718 2.188558 3.018545 36 O 3.605988 3.368994 2.650119 3.339180 3.955322 37 H 3.914571 3.537332 3.059430 3.553645 3.812586 11 12 13 14 15 11 C 0.000000 12 C 1.408304 0.000000 13 C 2.442416 1.408765 0.000000 14 C 2.795781 2.409959 1.383060 0.000000 15 H 3.886266 3.395984 2.136637 1.090501 0.000000 16 H 3.424349 2.164144 1.087216 2.154513 2.471398 17 N 2.457275 1.429914 2.456318 3.716444 4.590436 18 O 3.580667 2.307142 2.738224 4.119504 4.776319 19 O 2.744061 2.309661 3.581939 4.718488 5.677891 20 H 1.087143 2.162293 3.423512 3.882826 4.973295 21 H 2.129248 3.392865 3.890938 3.419869 4.328465 22 H 4.578129 4.800833 3.992524 2.611831 2.356574 23 H 4.227177 5.260129 5.274891 4.264137 4.749655 24 C 6.681784 7.553473 7.268534 6.025690 6.109615 25 C 8.048978 8.866676 8.484549 7.189892 7.132029 26 H 8.742351 9.623710 9.314778 8.055822 8.042885 27 H 6.370191 7.367624 7.263739 6.131990 6.380986 28 H 6.584219 6.989546 6.273610 4.953149 4.628952 29 H 8.879222 9.317435 8.546952 7.182689 6.723701 30 H 11.916775 12.492687 11.792423 10.410843 9.977340 31 H 10.932804 11.497913 10.808467 9.440578 9.028849 32 H 10.760863 11.189176 10.368929 8.988281 8.450033 33 O 4.528049 5.302076 5.114769 4.079725 4.400662 34 H 5.238152 6.125314 6.037604 5.035562 5.363789 35 H 4.211359 4.722358 4.267259 3.094912 3.265732 36 O 4.993015 5.479532 5.080760 4.065412 4.187725 37 H 4.795796 5.463291 5.312033 4.440898 4.768005 16 17 18 19 20 16 H 0.000000 17 N 2.674921 0.000000 18 O 2.432357 1.245919 0.000000 19 O 3.913623 1.246145 2.178099 0.000000 20 H 4.315967 2.674363 3.912529 2.436800 0.000000 21 H 4.977962 4.584573 5.671399 4.771423 2.458276 22 H 4.676942 6.204712 6.723174 7.050773 5.545977 23 H 6.299547 6.602043 7.559644 6.953363 4.701667 24 C 8.171350 8.949451 9.787160 9.420419 7.232836 25 C 9.330479 10.274123 11.064972 10.785697 8.622021 26 H 10.182135 11.007538 11.833620 11.458995 9.241356 27 H 8.227839 8.711439 9.628065 9.067213 6.794238 28 H 6.922319 8.378945 8.946406 9.126965 7.418717 29 H 9.141942 10.725410 11.265785 11.484286 9.688612 30 H 12.424697 13.921026 14.518509 14.614573 12.634242 31 H 11.445881 12.917354 13.521835 13.603933 11.655832 32 H 10.918600 12.604272 13.106648 13.390096 11.570983 33 O 6.023692 6.628102 7.467688 7.095511 5.133085 34 H 6.962583 7.413336 8.307599 7.779670 5.711514 35 H 5.107120 6.100181 6.778523 6.777276 5.022007 36 O 5.842677 6.753188 7.392190 7.387847 5.702414 37 H 6.155163 6.677443 7.427955 7.162830 5.347950 21 22 23 24 25 21 H 0.000000 22 H 3.817617 0.000000 23 H 2.246005 3.070965 0.000000 24 C 4.796317 3.853365 2.593839 0.000000 25 C 6.190405 4.821134 3.985204 1.395359 0.000000 26 H 6.825165 5.780863 4.671485 2.167313 1.089818 27 H 4.390727 4.307739 2.342919 1.091740 2.148470 28 H 5.361173 2.566693 3.785805 3.395639 3.874877 29 H 7.467832 4.619606 5.523425 3.880110 3.419812 30 H 10.253220 7.802776 8.073363 5.647904 4.374239 31 H 9.310249 6.849188 7.176065 5.040587 4.024734 32 H 9.294921 6.406896 7.246338 5.060546 4.038705 33 O 3.086628 2.830284 2.076944 3.597579 4.756748 34 H 3.607237 3.668110 2.330141 3.495664 4.560449 35 H 3.145817 1.908158 2.443559 3.349358 4.465209 36 O 4.000757 3.099449 3.333948 3.686509 4.598698 37 H 3.674946 3.749798 3.190856 3.802087 4.803197 26 27 28 29 30 26 H 0.000000 27 H 2.484600 0.000000 28 H 4.964599 4.305508 0.000000 29 H 4.317383 4.971709 2.452833 0.000000 30 H 4.446159 6.522095 5.971676 3.632900 0.000000 31 H 4.463173 6.031726 4.665658 2.338735 1.791836 32 H 4.478943 6.058520 4.676743 2.339942 1.791699 33 O 5.681947 3.882018 2.780897 4.969357 8.103920 34 H 5.426950 3.766180 3.067447 4.941360 7.865045 35 H 5.177748 3.361878 3.894077 5.533516 8.123855 36 O 5.084653 3.520198 4.912381 6.134488 8.233806 37 H 5.160987 3.354764 5.492804 6.750682 8.717740 31 32 33 34 35 31 H 0.000000 32 H 1.798114 0.000000 33 O 6.827439 7.117423 0.000000 34 H 6.546542 7.062597 0.967330 0.000000 35 H 7.476037 6.953297 3.503217 4.188868 0.000000 36 O 7.872646 7.157165 4.749826 5.334777 1.346990 37 H 8.376441 7.782939 4.908439 5.412163 1.846689 36 37 36 O 0.000000 37 H 0.966539 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.977225 -1.163376 0.271427 2 8 0 -6.272791 0.075578 0.393833 3 6 0 -4.937447 0.090433 0.093076 4 6 0 -4.204305 -1.033239 -0.318231 5 6 0 -2.840273 -0.901744 -0.601797 6 6 0 -2.180984 0.328953 -0.491942 7 6 0 -0.697254 0.455314 -0.807208 8 6 0 0.163545 -0.222737 0.247197 9 6 0 1.612181 -0.217665 0.086390 10 6 0 2.328421 0.869706 -0.491894 11 6 0 3.711589 0.902983 -0.518263 12 6 0 4.445007 -0.163494 0.036756 13 6 0 3.775174 -1.262966 0.608687 14 6 0 2.392319 -1.281517 0.623613 15 1 0 1.879510 -2.137509 1.063496 16 1 0 4.350065 -2.087934 1.022168 17 7 0 5.874466 -0.132568 0.018203 18 8 0 6.505276 -1.056435 0.566712 19 8 0 6.454210 0.817421 -0.542419 20 1 0 4.239674 1.745391 -0.957985 21 1 0 1.781972 1.708729 -0.919571 22 1 0 -0.215299 -1.225274 0.486394 23 1 0 -0.455777 1.529993 -0.848334 24 6 0 -2.934405 1.443826 -0.088745 25 6 0 -4.292944 1.331953 0.209390 26 1 0 -4.870997 2.201325 0.522037 27 1 0 -2.454199 2.421186 -0.010865 28 1 0 -2.286128 -1.783079 -0.923723 29 1 0 -4.676684 -2.007042 -0.422253 30 1 0 -8.012789 -0.944600 0.547067 31 1 0 -6.942518 -1.537680 -0.761922 32 1 0 -6.567054 -1.921488 0.954158 33 8 0 -0.402145 -0.117797 -2.111507 34 1 0 -0.985719 0.303819 -2.757578 35 1 0 -0.052897 0.482393 1.322197 36 8 0 -0.286748 1.162693 2.461006 37 1 0 -0.015229 2.069491 2.265574 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0430711 0.0959866 0.0957779 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.0380266160 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.31D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 7.91D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.924419 0.381375 -0.001798 0.000391 Ang= 44.84 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 26019075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1162. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 2291 2015. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 712. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2195 327. Error on total polarization charges = 0.02647 SCF Done: E(RB3LYP) = -1012.24689925 A.U. after 17 cycles NFock= 17 Conv=0.68D-08 -V/T= 2.0062 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 0.000191628 0.000121929 0.000369400 2 8 -0.000874047 -0.000202720 -0.000070983 3 6 0.000739310 -0.000286417 -0.000195489 4 6 -0.000849188 -0.000282132 0.000028103 5 6 0.000478368 0.000097145 0.000655515 6 6 0.000267343 0.001448229 0.000321000 7 6 -0.000825653 -0.001097826 0.001150571 8 6 -0.000643458 0.003228061 -0.000147607 9 6 -0.000004293 -0.000134615 -0.000095779 10 6 -0.000558313 0.000280627 -0.000071502 11 6 0.000129699 0.000059530 -0.000078205 12 6 0.000020526 0.000083365 -0.000123644 13 6 0.000024375 -0.000028289 -0.000044926 14 6 0.000177109 -0.000239206 0.000525243 15 1 -0.000008659 -0.000019284 -0.000010850 16 1 -0.000048670 0.000000467 0.000105372 17 7 -0.000149334 -0.000007935 -0.000016363 18 8 0.000358668 0.000094317 -0.000291877 19 8 -0.000188373 -0.000118110 0.000165963 20 1 0.000025546 0.000048553 -0.000044054 21 1 -0.000189761 0.000025672 -0.000255232 22 1 0.000124287 0.000090493 -0.000118527 23 1 0.000097962 -0.000088081 -0.000097960 24 6 -0.000670954 0.000485696 -0.000849303 25 6 0.000733074 0.000787126 -0.000291603 26 1 -0.000034739 0.000047989 0.000071894 27 1 -0.000000113 -0.000725634 -0.000404892 28 1 0.000083489 0.000075644 -0.000195487 29 1 -0.000055828 -0.000035972 0.000048456 30 1 -0.000051535 -0.000021850 0.000032585 31 1 -0.000006186 0.000010631 -0.000072460 32 1 0.000031922 -0.000051879 -0.000059406 33 8 0.000604678 0.000408523 -0.001058611 34 1 0.000143171 -0.000024388 -0.000233624 35 1 0.000536585 -0.003525702 0.000820549 36 8 0.000508474 -0.000783164 0.000123654 37 1 -0.000117110 0.000279208 0.000410080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003525702 RMS 0.000604128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004438110 RMS 0.000713534 Search for a saddle point. Step number 91 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 90 91 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06024 -0.00012 0.00147 0.00338 0.00387 Eigenvalues --- 0.00409 0.00592 0.00635 0.01365 0.01461 Eigenvalues --- 0.01694 0.01706 0.01761 0.01801 0.01832 Eigenvalues --- 0.01993 0.02023 0.02083 0.02152 0.02289 Eigenvalues --- 0.02305 0.02396 0.02436 0.02540 0.02745 Eigenvalues --- 0.02796 0.02810 0.02864 0.03216 0.03955 Eigenvalues --- 0.04320 0.04735 0.05426 0.06474 0.06552 Eigenvalues --- 0.07616 0.07833 0.08309 0.08406 0.09524 Eigenvalues --- 0.10785 0.10796 0.11081 0.11346 0.11408 Eigenvalues --- 0.11738 0.11762 0.12359 0.12456 0.12556 Eigenvalues --- 0.12850 0.15344 0.16158 0.17125 0.17319 Eigenvalues --- 0.17840 0.18082 0.18200 0.18419 0.18850 Eigenvalues --- 0.19432 0.19815 0.21115 0.21789 0.21916 Eigenvalues --- 0.22179 0.24221 0.25589 0.27996 0.29324 Eigenvalues --- 0.32075 0.32680 0.33002 0.33155 0.33929 Eigenvalues --- 0.34089 0.34294 0.34549 0.35490 0.35680 Eigenvalues --- 0.35737 0.35853 0.36105 0.36483 0.36517 Eigenvalues --- 0.36713 0.36786 0.37435 0.39409 0.40384 Eigenvalues --- 0.41150 0.41963 0.44201 0.44869 0.45252 Eigenvalues --- 0.45911 0.46425 0.49084 0.49880 0.50372 Eigenvalues --- 0.51797 0.52325 0.52344 0.52582 0.68035 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 -0.82121 0.52445 -0.06523 -0.05692 -0.05662 D35 D38 D32 R16 D33 1 0.05582 0.05315 0.05167 0.04926 -0.04854 RFO step: Lambda0=8.694461852D-06 Lambda=-1.76939084D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.19074743 RMS(Int)= 0.04186093 Iteration 2 RMS(Cart)= 0.06041016 RMS(Int)= 0.01284450 Iteration 3 RMS(Cart)= 0.01241959 RMS(Int)= 0.00071494 Iteration 4 RMS(Cart)= 0.00061652 RMS(Int)= 0.00035271 Iteration 5 RMS(Cart)= 0.00000091 RMS(Int)= 0.00035271 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70318 -0.00032 0.00000 -0.00106 -0.00106 2.70212 R2 2.06684 0.00006 0.00000 0.00022 0.00022 2.06706 R3 2.07794 0.00006 0.00000 0.00007 0.00007 2.07801 R4 2.07792 0.00008 0.00000 0.00025 0.00025 2.07818 R5 2.58680 0.00075 0.00000 0.00099 0.00098 2.58778 R6 2.65189 -0.00022 0.00000 0.00144 0.00141 2.65330 R7 2.65255 -0.00004 0.00000 -0.00142 -0.00143 2.65112 R8 2.64446 0.00094 0.00000 0.00044 0.00043 2.64489 R9 2.05473 -0.00000 0.00000 0.00000 0.00000 2.05473 R10 2.64653 -0.00001 0.00000 0.00247 0.00249 2.64902 R11 2.05925 0.00019 0.00000 0.00124 0.00124 2.06049 R12 2.87637 -0.00035 0.00000 -0.00822 -0.00822 2.86815 R13 2.65448 -0.00099 0.00000 -0.00227 -0.00224 2.65224 R14 2.87369 0.00052 0.00000 -0.00463 -0.00463 2.86906 R15 2.08294 -0.00066 0.00000 -0.00150 -0.00145 2.08149 R16 2.74937 0.00071 0.00000 0.01786 0.01792 2.76729 R17 2.75436 -0.00039 0.00000 0.00530 0.00530 2.75966 R18 2.07510 -0.00003 0.00000 0.00084 0.00084 2.07594 R19 2.46367 0.00273 0.00000 0.00944 0.00945 2.47312 R20 2.69230 -0.00033 0.00000 -0.00182 -0.00181 2.69050 R21 2.69178 0.00008 0.00000 -0.00067 -0.00067 2.69112 R22 2.61504 0.00006 0.00000 0.00077 0.00078 2.61582 R23 2.05752 0.00000 0.00000 -0.00104 -0.00104 2.05649 R24 2.66131 0.00007 0.00000 -0.00054 -0.00054 2.66077 R25 2.05440 0.00003 0.00000 0.00000 0.00000 2.05441 R26 2.66218 0.00010 0.00000 -0.00046 -0.00047 2.66171 R27 2.70215 0.00002 0.00000 0.00143 0.00143 2.70357 R28 2.61360 0.00011 0.00000 0.00064 0.00063 2.61424 R29 2.05454 -0.00007 0.00000 -0.00018 -0.00018 2.05436 R30 2.06075 0.00002 0.00000 0.00018 0.00018 2.06093 R31 2.35444 0.00023 0.00000 -0.00027 -0.00027 2.35417 R32 2.35487 -0.00011 0.00000 -0.00084 -0.00084 2.35403 R33 3.92486 0.00079 0.00000 0.00741 0.00734 3.93219 R34 2.63685 -0.00079 0.00000 -0.00167 -0.00166 2.63519 R35 2.06309 -0.00063 0.00000 -0.00129 -0.00129 2.06180 R36 2.05946 0.00009 0.00000 0.00017 0.00017 2.05963 R37 1.82799 -0.00011 0.00000 -0.00035 -0.00035 1.82764 R38 2.54544 0.00063 0.00000 0.02306 0.02305 2.56850 R39 1.82649 0.00045 0.00000 0.00141 0.00141 1.82790 A1 1.84570 -0.00003 0.00000 -0.00016 -0.00016 1.84554 A2 1.93874 0.00006 0.00000 0.00096 0.00096 1.93971 A3 1.93941 0.00002 0.00000 -0.00024 -0.00024 1.93917 A4 1.91220 0.00001 0.00000 -0.00016 -0.00016 1.91204 A5 1.91200 -0.00001 0.00000 -0.00009 -0.00009 1.91191 A6 1.91455 -0.00005 0.00000 -0.00032 -0.00032 1.91423 A7 2.06121 0.00010 0.00000 0.00073 0.00073 2.06193 A8 2.17165 0.00033 0.00000 0.00034 0.00034 2.17198 A9 2.02562 -0.00009 0.00000 -0.00040 -0.00039 2.02523 A10 2.08591 -0.00024 0.00000 0.00008 0.00006 2.08597 A11 2.08677 -0.00026 0.00000 -0.00046 -0.00047 2.08630 A12 2.11554 0.00005 0.00000 -0.00068 -0.00067 2.11487 A13 2.08087 0.00021 0.00000 0.00114 0.00114 2.08201 A14 2.12415 0.00009 0.00000 0.00064 0.00068 2.12483 A15 2.07093 -0.00003 0.00000 -0.00425 -0.00427 2.06666 A16 2.08807 -0.00006 0.00000 0.00364 0.00362 2.09168 A17 2.11250 0.00063 0.00000 0.00989 0.00967 2.12217 A18 2.05723 -0.00037 0.00000 -0.00304 -0.00313 2.05410 A19 2.11344 -0.00026 0.00000 -0.00703 -0.00720 2.10624 A20 1.95105 0.00308 0.00000 0.03784 0.03778 1.98883 A21 1.87782 -0.00084 0.00000 -0.00987 -0.01010 1.86772 A22 1.92912 -0.00041 0.00000 -0.00765 -0.00751 1.92161 A23 1.91409 -0.00009 0.00000 0.00219 0.00205 1.91615 A24 1.90831 -0.00227 0.00000 -0.01867 -0.01863 1.88968 A25 2.07664 -0.00324 0.00000 -0.02406 -0.02561 2.05104 A26 1.94210 0.00043 0.00000 0.00155 0.00247 1.94456 A27 1.80965 0.00444 0.00000 0.08751 0.08771 1.89736 A28 1.94991 0.00121 0.00000 -0.01205 -0.01278 1.93714 A29 1.82771 -0.00103 0.00000 0.00675 0.00651 1.83422 A30 1.83061 -0.00148 0.00000 -0.05587 -0.05608 1.77453 A31 2.14968 -0.00123 0.00000 -0.00152 -0.00155 2.14813 A32 2.09454 0.00104 0.00000 0.00177 0.00174 2.09629 A33 2.03507 0.00021 0.00000 0.00073 0.00072 2.03578 A34 2.12772 -0.00005 0.00000 -0.00029 -0.00031 2.12741 A35 2.08893 -0.00019 0.00000 -0.00012 -0.00017 2.08876 A36 2.06648 0.00025 0.00000 0.00057 0.00051 2.06699 A37 2.08842 -0.00000 0.00000 -0.00012 -0.00012 2.08830 A38 2.10815 0.00002 0.00000 0.00034 0.00032 2.10847 A39 2.08660 -0.00001 0.00000 -0.00018 -0.00020 2.08640 A40 2.09832 0.00002 0.00000 0.00044 0.00044 2.09877 A41 2.09338 -0.00039 0.00000 -0.00203 -0.00203 2.09135 A42 2.09148 0.00037 0.00000 0.00158 0.00158 2.09306 A43 2.08318 -0.00005 0.00000 -0.00061 -0.00062 2.08256 A44 2.08884 0.00004 0.00000 0.00061 0.00062 2.08945 A45 2.11112 0.00001 0.00000 0.00002 0.00002 2.11114 A46 2.13355 -0.00012 0.00000 -0.00000 -0.00001 2.13354 A47 2.07240 0.00006 0.00000 0.00026 0.00026 2.07266 A48 2.07723 0.00006 0.00000 -0.00024 -0.00025 2.07698 A49 2.07646 0.00057 0.00000 0.00225 0.00225 2.07871 A50 2.07991 -0.00047 0.00000 -0.00227 -0.00227 2.07764 A51 2.12681 -0.00010 0.00000 0.00003 0.00003 2.12683 A52 2.11753 0.00059 0.00000 0.00398 0.00401 2.12155 A53 2.08873 -0.00047 0.00000 -0.00391 -0.00397 2.08476 A54 2.07691 -0.00012 0.00000 0.00001 -0.00005 2.07686 A55 2.09468 0.00018 0.00000 -0.00113 -0.00114 2.09354 A56 2.07808 -0.00007 0.00000 0.00102 0.00099 2.07906 A57 2.11035 -0.00012 0.00000 0.00027 0.00023 2.11058 A58 1.88041 0.00014 0.00000 -0.00137 -0.00140 1.87901 A59 1.61564 0.00035 0.00000 0.01151 0.01152 1.62716 A60 1.82773 0.00026 0.00000 0.01757 0.01757 1.84530 A61 3.12911 0.00083 0.00000 -0.00025 0.00042 3.12953 A62 3.10122 -0.00099 0.00000 -0.06169 -0.06126 3.03995 D1 -3.13239 -0.00004 0.00000 -0.00695 -0.00695 -3.13934 D2 -1.05917 -0.00001 0.00000 -0.00672 -0.00672 -1.06589 D3 1.07746 -0.00002 0.00000 -0.00663 -0.00663 1.07083 D4 -0.01004 0.00012 0.00000 0.01383 0.01383 0.00379 D5 3.12625 0.00011 0.00000 0.01657 0.01657 -3.14036 D6 3.14030 0.00004 0.00000 0.00348 0.00348 -3.13941 D7 -0.00026 0.00006 0.00000 0.00327 0.00329 0.00303 D8 0.00418 0.00005 0.00000 0.00066 0.00065 0.00483 D9 -3.13638 0.00006 0.00000 0.00045 0.00046 -3.13592 D10 -3.13159 -0.00024 0.00000 -0.01182 -0.01183 3.13976 D11 -0.00308 0.00001 0.00000 0.00268 0.00271 -0.00037 D12 0.00497 -0.00024 0.00000 -0.00923 -0.00923 -0.00426 D13 3.13349 0.00001 0.00000 0.00527 0.00530 3.13879 D14 -0.00487 0.00017 0.00000 0.00831 0.00833 0.00346 D15 -3.13750 0.00006 0.00000 0.00378 0.00384 -3.13367 D16 3.13571 0.00015 0.00000 0.00852 0.00852 -3.13896 D17 0.00308 0.00005 0.00000 0.00398 0.00402 0.00710 D18 -3.13919 -0.00012 0.00000 0.02475 0.02488 -3.11430 D19 -0.00358 -0.00019 0.00000 -0.00838 -0.00838 -0.01196 D20 -0.00664 -0.00001 0.00000 0.02929 0.02940 0.02276 D21 3.12897 -0.00008 0.00000 -0.00384 -0.00386 3.12511 D22 -1.23480 0.00109 0.00000 0.25527 0.25521 -0.97958 D23 2.94590 -0.00011 0.00000 0.23618 0.23621 -3.10108 D24 0.89517 0.00002 0.00000 0.25215 0.25211 1.14728 D25 1.91297 0.00116 0.00000 0.28946 0.28945 2.20242 D26 -0.18952 -0.00004 0.00000 0.27036 0.27044 0.08092 D27 -2.24025 0.00010 0.00000 0.28634 0.28635 -1.95390 D28 0.01295 -0.00000 0.00000 -0.00037 -0.00040 0.01254 D29 -3.12233 -0.00017 0.00000 -0.01443 -0.01447 -3.13680 D30 -3.13463 -0.00007 0.00000 -0.03346 -0.03329 3.11526 D31 0.01327 -0.00024 0.00000 -0.04752 -0.04736 -0.03408 D32 3.12214 -0.00070 0.00000 0.00381 0.00374 3.12588 D33 0.81754 0.00030 0.00000 0.04523 0.04546 0.86300 D34 -1.14149 -0.00049 0.00000 0.06348 0.06296 -1.07853 D35 -1.07986 0.00014 0.00000 0.01689 0.01700 -1.06286 D36 2.89872 0.00114 0.00000 0.05831 0.05872 2.95744 D37 0.93969 0.00035 0.00000 0.07656 0.07622 1.01591 D38 0.98027 -0.00066 0.00000 0.00111 0.00121 0.98148 D39 -1.32433 0.00033 0.00000 0.04253 0.04293 -1.28140 D40 2.99982 -0.00045 0.00000 0.06078 0.06043 3.06025 D41 0.94783 -0.00100 0.00000 -0.04796 -0.04797 0.89986 D42 3.10272 0.00106 0.00000 -0.01812 -0.01817 3.08456 D43 0.60500 0.00086 0.00000 -0.03887 -0.03941 0.56559 D44 -2.63456 0.00114 0.00000 -0.02665 -0.02719 -2.66175 D45 2.90618 -0.00049 0.00000 -0.07455 -0.07423 2.83194 D46 -0.33339 -0.00021 0.00000 -0.06232 -0.06201 -0.39540 D47 -1.40494 -0.00223 0.00000 -0.14163 -0.14140 -1.54634 D48 1.63868 -0.00195 0.00000 -0.12941 -0.12918 1.50950 D49 -1.04432 0.00134 0.00000 -0.49288 -0.49610 -1.54043 D50 1.15435 -0.00050 0.00000 -0.45910 -0.45807 0.69627 D51 -3.08028 -0.00046 0.00000 -0.50588 -0.50368 2.69922 D52 3.03344 0.00044 0.00000 0.02045 0.02044 3.05388 D53 -0.09737 0.00015 0.00000 0.00266 0.00265 -0.09472 D54 -0.01328 0.00012 0.00000 0.00855 0.00855 -0.00473 D55 3.13910 -0.00017 0.00000 -0.00924 -0.00923 3.12986 D56 -3.03368 -0.00033 0.00000 -0.02195 -0.02196 -3.05564 D57 0.10503 -0.00018 0.00000 -0.01553 -0.01554 0.08949 D58 0.01621 -0.00015 0.00000 -0.01064 -0.01064 0.00557 D59 -3.12826 -0.00000 0.00000 -0.00422 -0.00421 -3.13247 D60 0.00217 0.00000 0.00000 -0.00052 -0.00052 0.00165 D61 -3.13391 -0.00017 0.00000 -0.01088 -0.01088 3.13840 D62 3.13312 0.00029 0.00000 0.01704 0.01704 -3.13303 D63 -0.00296 0.00012 0.00000 0.00668 0.00668 0.00372 D64 0.00687 -0.00011 0.00000 -0.00599 -0.00599 0.00088 D65 -3.13668 -0.00015 0.00000 -0.00877 -0.00876 3.13775 D66 -3.14017 0.00006 0.00000 0.00424 0.00424 -3.13593 D67 -0.00053 0.00002 0.00000 0.00146 0.00146 0.00093 D68 -0.00407 0.00009 0.00000 0.00399 0.00399 -0.00008 D69 3.12670 0.00006 0.00000 0.00621 0.00621 3.13291 D70 3.13947 0.00013 0.00000 0.00677 0.00677 -3.13694 D71 -0.01294 0.00010 0.00000 0.00899 0.00899 -0.00395 D72 3.08650 0.00033 0.00000 0.03849 0.03849 3.12499 D73 -0.05229 0.00022 0.00000 0.03666 0.03666 -0.01563 D74 -0.05704 0.00029 0.00000 0.03572 0.03572 -0.02132 D75 3.08737 0.00018 0.00000 0.03389 0.03389 3.12125 D76 -0.00788 0.00005 0.00000 0.00459 0.00459 -0.00329 D77 3.13660 -0.00010 0.00000 -0.00184 -0.00185 3.13475 D78 -3.13850 0.00007 0.00000 0.00234 0.00234 -3.13616 D79 0.00597 -0.00007 0.00000 -0.00410 -0.00410 0.00188 D80 -2.12592 -0.00001 0.00000 0.02525 0.02519 -2.10073 D81 -0.01380 0.00022 0.00000 0.00913 0.00916 -0.00464 D82 3.14111 -0.00004 0.00000 -0.00565 -0.00564 3.13547 D83 3.12152 0.00038 0.00000 0.02308 0.02315 -3.13851 D84 -0.00675 0.00012 0.00000 0.00830 0.00835 0.00159 Item Value Threshold Converged? Maximum Force 0.004438 0.000450 NO RMS Force 0.000714 0.000300 NO Maximum Displacement 1.636858 0.001800 NO RMS Displacement 0.244075 0.001200 NO Predicted change in Energy=-1.444395D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.019999 -0.968473 -0.813118 2 8 0 -6.362977 -0.185353 0.186713 3 6 0 -5.011606 0.004878 0.073334 4 6 0 -4.220811 -0.514288 -0.964215 5 6 0 -2.844991 -0.257660 -0.977722 6 6 0 -2.227075 0.504623 0.023350 7 6 0 -0.740836 0.810137 -0.013323 8 6 0 0.140415 -0.423916 -0.087909 9 6 0 1.585055 -0.218726 -0.147353 10 6 0 2.242432 0.869267 0.493887 11 6 0 3.621780 0.984619 0.507832 12 6 0 4.409099 0.005850 -0.128294 13 6 0 3.798023 -1.084990 -0.776809 14 6 0 2.418176 -1.183875 -0.781701 15 1 0 1.950285 -2.027190 -1.290913 16 1 0 4.413952 -1.831367 -1.272169 17 7 0 5.834869 0.123880 -0.120236 18 8 0 6.519054 -0.759130 -0.671724 19 8 0 6.357114 1.106718 0.439281 20 1 0 4.105301 1.824563 1.000363 21 1 0 1.652978 1.641246 0.984673 22 1 0 -0.192891 -1.107497 -0.880634 23 1 0 -0.506576 1.381027 0.899068 24 6 0 -3.039477 1.021774 1.044320 25 6 0 -4.412128 0.778389 1.078555 26 1 0 -5.032499 1.180390 1.879450 27 1 0 -2.589047 1.622940 1.835595 28 1 0 -2.249579 -0.663439 -1.796085 29 1 0 -4.658152 -1.112713 -1.759751 30 1 0 -8.076229 -0.986509 -0.529317 31 1 0 -6.913941 -0.511631 -1.807725 32 1 0 -6.626932 -1.995349 -0.833463 33 8 0 -0.431062 1.665525 -1.160835 34 1 0 -1.032482 2.422431 -1.133379 35 1 0 -0.057276 -1.146458 0.985216 36 8 0 -0.260863 -2.007955 2.016609 37 1 0 0.337419 -1.720598 2.720261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429901 0.000000 3 C 2.401427 1.369396 0.000000 4 C 2.839819 2.453917 1.404065 0.000000 5 C 4.238283 3.706395 2.422368 1.399614 0.000000 6 C 5.083485 4.196242 2.829463 2.447130 1.401799 7 C 6.575030 5.713098 4.346888 3.842984 2.549064 8 C 7.217618 6.513558 5.172348 4.449311 3.119625 9 C 8.663274 7.955119 6.604138 5.870493 4.507364 10 C 9.533004 8.675231 7.317452 6.768588 5.414561 11 C 10.899859 10.058197 8.699657 8.119105 6.750500 12 C 11.490978 10.778377 9.422862 8.685888 7.308405 13 C 10.818711 10.246153 8.917406 8.041301 6.697349 14 C 9.440685 8.890642 7.572706 6.675163 5.347637 15 H 9.045174 8.642110 7.379594 6.362235 5.120937 16 H 11.475650 10.999086 9.696562 8.740060 7.433405 17 N 12.919789 12.205625 10.848855 10.111194 8.730454 18 O 13.541410 12.923346 11.579937 10.746637 9.382454 19 O 13.594929 12.788040 11.427851 10.793051 9.410004 20 H 11.613013 10.690493 9.342838 8.868705 7.520308 21 H 9.233809 8.260069 6.922783 6.553311 5.261992 22 H 6.828857 6.329261 5.036611 4.072225 2.786626 23 H 7.132770 6.103969 4.782355 4.567229 3.416990 24 C 4.822418 3.638448 2.422021 2.790922 2.400713 25 C 3.664825 2.351594 1.402912 2.424979 2.785244 26 H 3.977146 2.549663 2.155068 3.408401 3.875127 27 H 5.776196 4.497920 3.404774 3.881924 3.393658 28 H 4.880182 4.591307 3.401495 2.144763 1.090363 29 H 2.548577 2.748663 2.175808 1.087317 2.151799 30 H 1.093842 2.022321 3.276881 3.908501 5.300768 31 H 1.099634 2.094708 2.724710 2.822139 4.160500 32 H 1.099723 2.094401 2.726255 2.828438 4.164547 33 O 7.104431 6.358400 5.026162 4.376350 3.091799 34 H 6.888480 6.079257 4.809797 4.338015 3.239183 35 H 7.193414 6.428312 5.167446 4.640576 3.523414 36 O 7.400932 6.626175 5.513381 5.176634 4.325190 37 H 8.196466 7.326060 6.212532 5.983979 5.093427 6 7 8 9 10 6 C 0.000000 7 C 1.517758 0.000000 8 C 2.545500 1.518240 0.000000 9 C 3.883903 2.546819 1.460349 0.000000 10 C 4.508975 3.026655 2.535603 1.423749 0.000000 11 C 5.888482 4.397097 3.802470 2.454701 1.384233 12 C 6.656618 5.213628 4.290453 2.833024 2.413927 13 C 6.282430 4.977516 3.780172 2.458426 2.802437 14 C 5.007742 3.813901 2.499415 1.424078 2.423510 15 H 5.058429 4.113975 2.700618 2.170637 3.414721 16 H 7.158104 5.927400 4.652581 3.445066 3.889457 17 N 8.072206 6.612282 5.720833 4.263688 3.719994 18 O 8.864252 7.456681 6.414066 4.991127 4.722269 19 O 8.615325 7.118547 6.424027 4.987334 4.121890 20 H 6.541848 5.053876 4.686183 3.441500 2.153924 21 H 4.155823 2.723432 2.775459 2.178438 1.088245 22 H 2.748458 2.174809 1.098540 2.118657 3.424573 23 H 2.120161 1.101476 2.156511 2.833571 2.825440 24 C 1.403503 2.539123 3.672012 4.934087 5.312701 25 C 2.441897 3.830351 4.850961 6.201878 6.680813 26 H 3.431060 4.705109 5.762234 7.060983 7.412234 27 H 2.160067 2.737705 3.916561 4.974630 5.070640 28 H 2.162225 2.761516 2.947424 4.197678 5.269850 29 H 3.421310 4.700290 5.127937 6.509736 7.524970 30 H 6.061479 7.569821 8.247703 9.699268 10.534022 31 H 5.133451 6.563092 7.261501 8.664615 9.541669 32 H 5.132518 6.571873 6.987292 8.429939 9.414537 33 O 2.444514 1.464388 2.417337 2.939774 3.243409 34 H 2.538319 1.984711 3.251214 3.847006 3.973082 35 H 2.891243 2.300565 1.308719 2.200148 3.097290 36 O 3.761930 3.506086 2.664432 3.360281 4.106528 37 H 4.336077 3.878109 3.099357 3.469211 3.910654 11 12 13 14 15 11 C 0.000000 12 C 1.408018 0.000000 13 C 2.442263 1.408516 0.000000 14 C 2.795340 2.409598 1.383395 0.000000 15 H 3.885920 3.395689 2.136862 1.090596 0.000000 16 H 3.424284 2.164218 1.087119 2.154745 2.471508 17 N 2.456238 1.430670 2.457885 3.717735 4.592122 18 O 3.581370 2.309204 2.742487 4.124283 4.781738 19 O 2.738916 2.308423 3.582095 4.717292 5.677596 20 H 1.087145 2.161915 3.423195 3.882376 4.972931 21 H 2.129487 3.392552 3.890553 3.418612 4.327136 22 H 4.566892 4.794149 3.992328 2.614056 2.367988 23 H 4.165756 5.206768 5.236352 4.237673 4.737945 24 C 6.682929 7.608442 7.382843 6.163213 6.296603 25 C 8.056794 8.936853 8.620971 7.346024 7.346152 26 H 8.764486 9.723906 9.495567 8.257362 8.312584 27 H 6.383164 7.446199 7.412976 6.308782 6.610903 28 H 6.518971 6.896917 6.147367 4.804973 4.444533 29 H 8.837307 9.280510 8.513157 7.143952 6.687863 30 H 11.908167 12.531122 11.877240 10.499295 10.109106 31 H 10.890454 11.458599 10.776720 9.412387 9.007692 32 H 10.757109 11.238151 10.464782 9.081583 8.589466 33 O 4.435494 5.219944 5.059444 4.047342 4.395893 34 H 5.140334 6.038283 5.980212 5.003615 5.359183 35 H 4.278415 4.745126 4.239321 3.041587 3.160182 36 O 5.129018 5.519471 5.012944 3.960668 3.978599 37 H 4.795839 5.260558 4.960774 4.108693 4.334150 16 17 18 19 20 16 H 0.000000 17 N 2.677489 0.000000 18 O 2.437557 1.245775 0.000000 19 O 3.916284 1.245700 2.177600 0.000000 20 H 4.315726 2.671979 3.911208 2.429152 0.000000 21 H 4.977484 4.583823 5.673107 4.765718 2.459215 22 H 4.679774 6.199063 6.724226 7.038998 5.532593 23 H 6.264610 6.544717 7.510468 6.884540 4.634263 24 C 8.310242 8.995355 9.873294 9.416433 7.189871 25 C 9.499285 10.337622 11.176680 10.793195 8.581794 26 H 10.403789 11.100210 11.987853 11.480541 9.202562 27 H 8.404310 8.776948 9.742608 9.069178 6.749263 28 H 6.785365 8.293771 8.840943 9.066724 7.375281 29 H 9.113576 10.692084 11.235602 11.449790 9.645928 30 H 12.540743 13.961338 14.597749 14.616470 12.594909 31 H 11.417078 12.875700 13.483216 13.556880 11.608912 32 H 11.050813 12.660818 13.204975 13.410002 11.538435 33 O 5.976187 6.536161 7.377147 6.996569 5.027391 34 H 6.912142 7.312339 8.207384 7.668800 5.595276 35 H 5.055370 6.128063 6.792907 6.820502 5.114122 36 O 5.718491 6.802116 7.399593 7.482431 5.897825 37 H 5.707003 6.456972 7.116361 7.030883 5.451894 21 22 23 24 25 21 H 0.000000 22 H 3.800288 0.000000 23 H 2.176859 3.075466 0.000000 24 C 4.733544 4.042560 2.562371 0.000000 25 C 6.126896 5.019656 3.955847 1.394482 0.000000 26 H 6.760816 6.022815 4.635233 2.166735 1.089908 27 H 4.326567 4.535940 2.296147 1.091057 2.147091 28 H 5.317343 2.294603 3.805489 3.395847 3.875440 29 H 7.412592 4.550981 5.524820 3.878009 3.419470 30 H 10.190915 7.892090 8.058856 5.646097 4.373300 31 H 9.264150 6.810805 7.208551 5.049452 4.031604 32 H 9.224281 6.495182 7.201412 5.049647 4.031723 33 O 2.991157 2.797300 2.080827 3.475766 4.653038 34 H 3.508289 3.637195 2.343489 3.276010 4.360910 35 H 3.270514 1.871178 2.568555 3.687580 4.762193 36 O 4.247864 3.034710 3.576936 4.224369 5.086910 37 H 4.005616 3.691012 3.694475 4.661846 5.612337 26 27 28 29 30 26 H 0.000000 27 H 2.483593 0.000000 28 H 4.965270 4.304865 0.000000 29 H 4.317666 4.969055 2.450386 0.000000 30 H 4.445436 6.520062 5.971510 3.634990 0.000000 31 H 4.471914 6.044409 4.666846 2.334992 1.791856 32 H 4.470730 6.043211 4.675665 2.348011 1.791849 33 O 5.536417 3.692872 3.022353 5.093681 8.116691 34 H 5.159452 3.446286 3.382765 5.102457 7.848576 35 H 5.564776 3.847412 3.574232 5.357615 8.162292 36 O 5.740459 4.317013 4.505480 5.865023 8.282816 37 H 6.161065 4.530572 5.311075 6.737637 9.049206 31 32 33 34 35 31 H 0.000000 32 H 1.798049 0.000000 33 O 6.869221 7.204025 0.000000 34 H 6.607195 7.134746 0.967144 0.000000 35 H 7.430840 6.869396 3.557035 4.263384 0.000000 36 O 7.818437 6.974948 4.859997 5.490550 1.359189 37 H 8.634030 7.823466 5.207619 5.821672 1.869706 36 37 36 O 0.000000 37 H 0.967286 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.997460 -1.017908 -0.526462 2 8 0 -6.326533 -0.004899 0.227385 3 6 0 -4.972163 0.125083 0.072363 4 6 0 -4.190980 -0.668141 -0.783177 5 6 0 -2.810969 -0.447670 -0.859872 6 6 0 -2.179498 0.546266 -0.099362 7 6 0 -0.688259 0.805701 -0.211115 8 6 0 0.171653 -0.417140 0.053960 9 6 0 1.619566 -0.259743 -0.052793 10 6 0 2.295873 0.949898 0.273455 11 6 0 3.677004 1.041721 0.261361 12 6 0 4.447056 -0.085472 -0.083562 13 6 0 3.816991 -1.300592 -0.415856 14 6 0 2.435648 -1.374107 -0.399494 15 1 0 1.953071 -2.315698 -0.663930 16 1 0 4.419744 -2.163185 -0.688709 17 7 0 5.874646 0.006565 -0.101859 18 8 0 6.543270 -1.003862 -0.391573 19 8 0 6.413991 1.095153 0.173552 20 1 0 4.175142 1.975300 0.510709 21 1 0 1.720028 1.835462 0.535098 22 1 0 -0.173781 -1.283779 -0.526041 23 1 0 -0.443721 1.597827 0.514135 24 6 0 -2.982328 1.333432 0.740670 25 6 0 -4.358932 1.131256 0.833760 26 1 0 -4.971860 1.744926 1.493780 27 1 0 -2.521202 2.118388 1.342012 28 1 0 -2.223072 -1.069279 -1.535793 29 1 0 -4.638975 -1.451827 -1.389308 30 1 0 -8.053683 -0.941008 -0.252653 31 1 0 -6.884149 -0.848531 -1.607049 32 1 0 -6.622076 -2.018514 -0.267110 33 8 0 -0.364514 1.314055 -1.545729 34 1 0 -0.952847 2.060159 -1.726174 35 1 0 -0.037789 -0.819567 1.281532 36 8 0 -0.255535 -1.366938 2.506427 37 1 0 0.347989 -0.910214 3.108759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0394573 0.0959775 0.0947700 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1546.9311800060 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.25D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.928427 -0.371512 -0.000150 -0.001199 Ang= -43.62 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25895532. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 448. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1269 946. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 448. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1865 1087. EnCoef did 2 forward-backward iterations Error on total polarization charges = 0.02681 SCF Done: E(RB3LYP) = -1012.24735658 A.U. after 17 cycles NFock= 17 Conv=0.71D-08 -V/T= 2.0062 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 -0.000058547 -0.000124987 -0.000081579 2 8 0.000358859 0.000181871 0.000021259 3 6 -0.000374040 -0.000178917 -0.000171152 4 6 0.000005724 0.000174723 0.000083426 5 6 -0.000224807 -0.000135019 0.000077032 6 6 -0.000289862 -0.000627141 -0.001797780 7 6 0.001079703 -0.000053098 0.000661792 8 6 -0.001005090 -0.000089286 0.001015687 9 6 0.000849578 -0.000190739 0.000327313 10 6 -0.000107483 -0.000086733 -0.000452703 11 6 0.000246588 0.000017247 -0.000103185 12 6 -0.000619885 -0.000136093 0.000026635 13 6 0.000303194 0.000152255 0.000107195 14 6 -0.000399796 0.000030085 0.000411295 15 1 0.000025689 -0.000001129 0.000044263 16 1 0.000025826 -0.000030392 -0.000021411 17 7 0.000844560 0.000114348 -0.000041063 18 8 -0.000423271 0.000267842 0.000093376 19 8 -0.000078832 -0.000296556 -0.000052772 20 1 -0.000024027 -0.000048284 0.000027429 21 1 0.000073162 -0.000056247 0.000159683 22 1 0.000164478 0.000550427 -0.000402792 23 1 0.000553652 0.000089930 -0.000077752 24 6 0.000338958 -0.000396377 0.000889095 25 6 -0.000070069 -0.000169048 0.000229518 26 1 0.000014585 0.000039742 -0.000075728 27 1 -0.000063160 0.000267354 0.000028338 28 1 -0.000247651 0.000107398 0.000154621 29 1 0.000039324 0.000010068 0.000010218 30 1 0.000030602 -0.000001855 -0.000019007 31 1 -0.000022840 0.000033579 -0.000004366 32 1 0.000007622 0.000027518 -0.000017476 33 8 -0.001134752 -0.000262861 0.000287955 34 1 0.000051027 0.000225296 -0.000192436 35 1 0.001104744 -0.000241516 -0.001211204 36 8 -0.000902598 0.000477934 0.000526975 37 1 -0.000071165 0.000358660 -0.000460697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001797780 RMS 0.000414878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002773183 RMS 0.000426647 Search for a saddle point. Step number 92 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 91 92 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06023 -0.00052 0.00217 0.00352 0.00390 Eigenvalues --- 0.00414 0.00592 0.00633 0.01365 0.01461 Eigenvalues --- 0.01694 0.01706 0.01762 0.01801 0.01832 Eigenvalues --- 0.01993 0.02023 0.02086 0.02152 0.02293 Eigenvalues --- 0.02303 0.02395 0.02436 0.02563 0.02746 Eigenvalues --- 0.02796 0.02810 0.02866 0.03216 0.04005 Eigenvalues --- 0.04318 0.04736 0.05409 0.06431 0.06562 Eigenvalues --- 0.07676 0.07848 0.08309 0.08406 0.09455 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11409 Eigenvalues --- 0.11736 0.11761 0.12363 0.12457 0.12556 Eigenvalues --- 0.12860 0.15254 0.16144 0.17135 0.17320 Eigenvalues --- 0.17820 0.18082 0.18198 0.18419 0.18850 Eigenvalues --- 0.19428 0.19816 0.21111 0.21782 0.21907 Eigenvalues --- 0.22187 0.24211 0.25590 0.27993 0.29327 Eigenvalues --- 0.32077 0.32681 0.33001 0.33155 0.33976 Eigenvalues --- 0.34113 0.34295 0.34549 0.35489 0.35681 Eigenvalues --- 0.35737 0.35853 0.36105 0.36483 0.36517 Eigenvalues --- 0.36713 0.36785 0.37436 0.39409 0.40382 Eigenvalues --- 0.41149 0.41964 0.44202 0.44869 0.45241 Eigenvalues --- 0.45911 0.46425 0.49084 0.49880 0.50366 Eigenvalues --- 0.51797 0.52325 0.52344 0.52582 0.68036 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 -0.82130 0.52448 -0.06428 -0.05723 -0.05591 D35 D38 D32 R16 D33 1 0.05493 0.05195 0.05072 0.04934 -0.04810 RFO step: Lambda0=5.302103801D-07 Lambda=-8.94572420D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09455817 RMS(Int)= 0.02890846 Iteration 2 RMS(Cart)= 0.02490481 RMS(Int)= 0.00418212 Iteration 3 RMS(Cart)= 0.00410497 RMS(Int)= 0.00024504 Iteration 4 RMS(Cart)= 0.00007543 RMS(Int)= 0.00023307 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70212 0.00013 0.00000 0.00038 0.00038 2.70250 R2 2.06706 -0.00003 0.00000 -0.00011 -0.00011 2.06695 R3 2.07801 0.00002 0.00000 0.00036 0.00036 2.07837 R4 2.07818 -0.00002 0.00000 -0.00008 -0.00008 2.07809 R5 2.58778 -0.00034 0.00000 -0.00061 -0.00062 2.58717 R6 2.65330 -0.00015 0.00000 -0.00125 -0.00126 2.65204 R7 2.65112 0.00011 0.00000 0.00098 0.00098 2.65210 R8 2.64489 -0.00010 0.00000 0.00102 0.00102 2.64591 R9 2.05473 -0.00003 0.00000 -0.00027 -0.00027 2.05446 R10 2.64902 -0.00000 0.00000 -0.00234 -0.00234 2.64668 R11 2.06049 -0.00029 0.00000 -0.00069 -0.00069 2.05979 R12 2.86815 0.00068 0.00000 0.00306 0.00306 2.87121 R13 2.65224 0.00053 0.00000 0.00227 0.00227 2.65451 R14 2.86906 -0.00062 0.00000 -0.00299 -0.00300 2.86606 R15 2.08149 0.00023 0.00000 0.00006 0.00006 2.08155 R16 2.76729 -0.00021 0.00000 -0.00456 -0.00456 2.76273 R17 2.75966 0.00065 0.00000 0.00352 0.00352 2.76318 R18 2.07594 -0.00010 0.00000 0.00052 0.00052 2.07646 R19 2.47312 -0.00128 0.00000 -0.01167 -0.01167 2.46145 R20 2.69050 -0.00010 0.00000 -0.00164 -0.00164 2.68885 R21 2.69112 -0.00033 0.00000 -0.00074 -0.00075 2.69037 R22 2.61582 0.00016 0.00000 0.00156 0.00157 2.61739 R23 2.05649 -0.00001 0.00000 -0.00034 -0.00034 2.05614 R24 2.66077 -0.00017 0.00000 -0.00186 -0.00186 2.65891 R25 2.05441 -0.00004 0.00000 -0.00013 -0.00013 2.05428 R26 2.66171 -0.00027 0.00000 -0.00051 -0.00051 2.66120 R27 2.70357 0.00035 0.00000 0.00299 0.00299 2.70656 R28 2.61424 0.00011 0.00000 0.00026 0.00026 2.61450 R29 2.05436 0.00005 0.00000 0.00002 0.00002 2.05438 R30 2.06093 -0.00003 0.00000 -0.00001 -0.00001 2.06092 R31 2.35417 -0.00046 0.00000 -0.00139 -0.00139 2.35278 R32 2.35403 -0.00029 0.00000 -0.00130 -0.00130 2.35273 R33 3.93219 -0.00015 0.00000 0.00211 0.00210 3.93429 R34 2.63519 0.00016 0.00000 -0.00012 -0.00012 2.63507 R35 2.06180 0.00014 0.00000 0.00002 0.00002 2.06182 R36 2.05963 -0.00005 0.00000 -0.00010 -0.00010 2.05953 R37 1.82764 0.00014 0.00000 0.00002 0.00002 1.82765 R38 2.56850 -0.00034 0.00000 0.01110 0.01110 2.57959 R39 1.82790 -0.00027 0.00000 -0.00081 -0.00081 1.82709 A1 1.84554 0.00001 0.00000 0.00009 0.00009 1.84563 A2 1.93971 -0.00003 0.00000 -0.00087 -0.00087 1.93884 A3 1.93917 0.00001 0.00000 0.00084 0.00084 1.94001 A4 1.91204 -0.00002 0.00000 0.00002 0.00002 1.91206 A5 1.91191 0.00001 0.00000 0.00004 0.00004 1.91195 A6 1.91423 0.00001 0.00000 -0.00011 -0.00011 1.91412 A7 2.06193 -0.00007 0.00000 -0.00071 -0.00071 2.06122 A8 2.17198 -0.00004 0.00000 0.00028 0.00028 2.17226 A9 2.02523 0.00005 0.00000 0.00052 0.00052 2.02575 A10 2.08597 -0.00002 0.00000 -0.00081 -0.00081 2.08516 A11 2.08630 0.00014 0.00000 0.00105 0.00105 2.08736 A12 2.11487 -0.00004 0.00000 0.00013 0.00013 2.11500 A13 2.08201 -0.00010 0.00000 -0.00118 -0.00118 2.08083 A14 2.12483 0.00007 0.00000 -0.00003 -0.00003 2.12481 A15 2.06666 -0.00014 0.00000 0.00020 0.00019 2.06685 A16 2.09168 0.00007 0.00000 -0.00019 -0.00020 2.09148 A17 2.12217 0.00103 0.00000 0.00602 0.00596 2.12813 A18 2.05410 -0.00011 0.00000 -0.00015 -0.00016 2.05394 A19 2.10624 -0.00091 0.00000 -0.00534 -0.00537 2.10087 A20 1.98883 -0.00094 0.00000 -0.00476 -0.00478 1.98404 A21 1.86772 0.00063 0.00000 0.00568 0.00566 1.87338 A22 1.92161 -0.00051 0.00000 -0.00156 -0.00156 1.92005 A23 1.91615 -0.00043 0.00000 -0.00621 -0.00620 1.90995 A24 1.88968 0.00136 0.00000 0.00299 0.00300 1.89268 A25 2.05104 0.00170 0.00000 0.00704 0.00802 2.05906 A26 1.94456 -0.00027 0.00000 -0.00491 -0.00478 1.93978 A27 1.89736 -0.00181 0.00000 -0.03036 -0.03035 1.86702 A28 1.93714 -0.00067 0.00000 -0.00062 -0.00154 1.93560 A29 1.83422 0.00017 0.00000 0.01804 0.01781 1.85203 A30 1.77453 0.00071 0.00000 0.01161 0.01136 1.78590 A31 2.14813 0.00052 0.00000 0.00469 0.00470 2.15283 A32 2.09629 -0.00046 0.00000 -0.00455 -0.00455 2.09174 A33 2.03578 -0.00006 0.00000 0.00019 0.00018 2.03596 A34 2.12741 0.00003 0.00000 -0.00018 -0.00019 2.12721 A35 2.08876 0.00006 0.00000 0.00155 0.00156 2.09032 A36 2.06699 -0.00009 0.00000 -0.00137 -0.00137 2.06562 A37 2.08830 -0.00006 0.00000 -0.00022 -0.00024 2.08807 A38 2.10847 0.00002 0.00000 -0.00035 -0.00035 2.10812 A39 2.08640 0.00004 0.00000 0.00055 0.00054 2.08694 A40 2.09877 0.00003 0.00000 0.00058 0.00058 2.09934 A41 2.09135 0.00021 0.00000 -0.00030 -0.00030 2.09105 A42 2.09306 -0.00024 0.00000 -0.00029 -0.00028 2.09278 A43 2.08256 -0.00001 0.00000 -0.00053 -0.00054 2.08202 A44 2.08945 0.00001 0.00000 0.00070 0.00070 2.09016 A45 2.11114 0.00000 0.00000 -0.00013 -0.00013 2.11101 A46 2.13354 0.00008 0.00000 0.00021 0.00019 2.13373 A47 2.07266 -0.00003 0.00000 0.00032 0.00032 2.07298 A48 2.07698 -0.00005 0.00000 -0.00054 -0.00053 2.07645 A49 2.07871 -0.00035 0.00000 -0.00091 -0.00091 2.07780 A50 2.07764 0.00023 0.00000 -0.00015 -0.00015 2.07749 A51 2.12683 0.00012 0.00000 0.00106 0.00106 2.12790 A52 2.12155 -0.00009 0.00000 -0.00017 -0.00017 2.12138 A53 2.08476 0.00014 0.00000 0.00128 0.00126 2.08602 A54 2.07686 -0.00006 0.00000 -0.00105 -0.00107 2.07579 A55 2.09354 0.00001 0.00000 0.00016 0.00016 2.09370 A56 2.07906 -0.00001 0.00000 -0.00020 -0.00021 2.07885 A57 2.11058 -0.00000 0.00000 0.00005 0.00005 2.11063 A58 1.87901 0.00026 0.00000 0.00733 0.00731 1.88632 A59 1.62716 0.00021 0.00000 0.00006 0.00008 1.62724 A60 1.84530 -0.00093 0.00000 -0.07850 -0.07850 1.76680 A61 3.12953 -0.00158 0.00000 -0.08174 -0.08171 3.04782 A62 3.03995 0.00277 0.00000 0.10212 0.10161 3.14156 D1 -3.13934 -0.00002 0.00000 0.00019 0.00019 -3.13915 D2 -1.06589 -0.00005 0.00000 -0.00020 -0.00020 -1.06609 D3 1.07083 -0.00004 0.00000 -0.00036 -0.00036 1.07048 D4 0.00379 -0.00007 0.00000 -0.01082 -0.01082 -0.00703 D5 -3.14036 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-0.04662 -0.04661 3.13549 D24 1.14728 0.00005 0.00000 -0.05409 -0.05409 1.09319 D25 2.20242 -0.00083 0.00000 -0.06950 -0.06951 2.13291 D26 0.08092 -0.00014 0.00000 -0.06267 -0.06267 0.01825 D27 -1.95390 -0.00010 0.00000 -0.07015 -0.07015 -2.02405 D28 0.01254 -0.00011 0.00000 -0.00343 -0.00343 0.00912 D29 -3.13680 0.00002 0.00000 0.00490 0.00492 -3.13188 D30 3.11526 0.00007 0.00000 0.01216 0.01211 3.12737 D31 -0.03408 0.00020 0.00000 0.02049 0.02045 -0.01363 D32 3.12588 0.00032 0.00000 0.06970 0.06951 -3.08779 D33 0.86300 -0.00002 0.00000 0.06891 0.06904 0.93203 D34 -1.07853 0.00028 0.00000 0.07438 0.07441 -1.00413 D35 -1.06286 0.00019 0.00000 0.06931 0.06914 -0.99372 D36 2.95744 -0.00015 0.00000 0.06852 0.06866 3.02611 D37 1.01591 0.00015 0.00000 0.07400 0.07403 1.08995 D38 0.98148 0.00061 0.00000 0.07273 0.07255 1.05404 D39 -1.28140 0.00027 0.00000 0.07194 0.07208 -1.20933 D40 3.06025 0.00056 0.00000 0.07741 0.07745 3.13770 D41 0.89986 0.00035 0.00000 0.02447 0.02449 0.92435 D42 3.08456 -0.00024 0.00000 0.01950 0.01950 3.10405 D43 0.56559 -0.00062 0.00000 -0.07979 -0.07971 0.48589 D44 -2.66175 -0.00070 0.00000 -0.07496 -0.07488 -2.73663 D45 2.83194 -0.00010 0.00000 -0.08102 -0.08076 2.75118 D46 -0.39540 -0.00018 0.00000 -0.07619 -0.07593 -0.47133 D47 -1.54634 0.00052 0.00000 -0.05892 -0.05927 -1.60561 D48 1.50950 0.00044 0.00000 -0.05409 -0.05444 1.45506 D49 -1.54043 -0.00039 0.00000 -0.41509 -0.41424 -1.95466 D50 0.69627 0.00020 0.00000 -0.42509 -0.42728 0.26900 D51 2.69922 0.00036 0.00000 -0.39262 -0.39128 2.30794 D52 3.05388 -0.00008 0.00000 0.00911 0.00912 3.06300 D53 -0.09472 0.00003 0.00000 0.00819 0.00820 -0.08652 D54 -0.00473 0.00002 0.00000 0.00466 0.00466 -0.00007 D55 3.12986 0.00012 0.00000 0.00374 0.00374 3.13360 D56 -3.05564 0.00000 0.00000 -0.01658 -0.01657 -3.07221 D57 0.08949 0.00001 0.00000 -0.01320 -0.01319 0.07630 D58 0.00557 -0.00005 0.00000 -0.01182 -0.01182 -0.00625 D59 -3.13247 -0.00004 0.00000 -0.00844 -0.00844 -3.14091 D60 0.00165 0.00001 0.00000 0.00503 0.00503 0.00668 D61 3.13840 0.00005 0.00000 -0.00153 -0.00153 3.13686 D62 -3.13303 -0.00009 0.00000 0.00592 0.00593 -3.12710 D63 0.00372 -0.00006 0.00000 -0.00064 -0.00063 0.00309 D64 0.00088 -0.00002 0.00000 -0.00814 -0.00814 -0.00726 D65 3.13775 -0.00001 0.00000 -0.00961 -0.00961 3.12814 D66 -3.13593 -0.00005 0.00000 -0.00166 -0.00166 -3.13759 D67 0.00093 -0.00004 0.00000 -0.00313 -0.00313 -0.00219 D68 -0.00008 -0.00001 0.00000 0.00124 0.00124 0.00117 D69 3.13291 0.00002 0.00000 0.00657 0.00657 3.13948 D70 -3.13694 -0.00002 0.00000 0.00271 0.00271 -3.13423 D71 -0.00395 0.00001 0.00000 0.00804 0.00804 0.00409 D72 3.12499 0.00007 0.00000 0.05470 0.05470 -3.10350 D73 -0.01563 0.00010 0.00000 0.05403 0.05403 0.03840 D74 -0.02132 0.00008 0.00000 0.05323 0.05323 0.03192 D75 3.12125 0.00011 0.00000 0.05257 0.05257 -3.10936 D76 -0.00329 0.00004 0.00000 0.00901 0.00901 0.00573 D77 3.13475 0.00003 0.00000 0.00562 0.00563 3.14038 D78 -3.13616 0.00002 0.00000 0.00361 0.00361 -3.13255 D79 0.00188 0.00001 0.00000 0.00022 0.00023 0.00211 D80 -2.10073 -0.00006 0.00000 -0.01699 -0.01698 -2.11771 D81 -0.00464 -0.00002 0.00000 -0.00030 -0.00031 -0.00494 D82 3.13547 0.00011 0.00000 0.00657 0.00657 -3.14115 D83 -3.13851 -0.00015 0.00000 -0.00860 -0.00861 3.13606 D84 0.00159 -0.00002 0.00000 -0.00174 -0.00174 -0.00015 Item Value Threshold Converged? Maximum Force 0.002773 0.000450 NO RMS Force 0.000427 0.000300 NO Maximum Displacement 0.478005 0.001800 NO RMS Displacement 0.098248 0.001200 NO Predicted change in Energy=-7.293613D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.027572 -0.968287 -0.733482 2 8 0 -6.334178 -0.239228 0.282818 3 6 0 -4.990512 -0.030443 0.123681 4 6 0 -4.239226 -0.490768 -0.968658 5 6 0 -2.867235 -0.217839 -1.028498 6 6 0 -2.215892 0.508314 -0.023496 7 6 0 -0.731922 0.826443 -0.095177 8 6 0 0.151734 -0.403833 -0.171443 9 6 0 1.600820 -0.208389 -0.174602 10 6 0 2.241179 0.905626 0.436547 11 6 0 3.620684 1.014696 0.495418 12 6 0 4.423112 0.005760 -0.068409 13 6 0 3.829213 -1.114050 -0.681979 14 6 0 2.449686 -1.209958 -0.725201 15 1 0 1.995258 -2.078828 -1.202639 16 1 0 4.457360 -1.887582 -1.116638 17 7 0 5.849880 0.122919 -0.024242 18 8 0 6.545731 -0.757513 -0.563456 19 8 0 6.358123 1.102193 0.552620 20 1 0 4.091289 1.875943 0.962880 21 1 0 1.640865 1.704489 0.867041 22 1 0 -0.156737 -1.062916 -0.994759 23 1 0 -0.476513 1.405778 0.806189 24 6 0 -2.989214 0.966819 1.055829 25 6 0 -4.356087 0.703485 1.137815 26 1 0 -4.946605 1.064495 1.979685 27 1 0 -2.514106 1.543410 1.850967 28 1 0 -2.303979 -0.576694 -1.889923 29 1 0 -4.703264 -1.057149 -1.772293 30 1 0 -8.070697 -1.012863 -0.407503 31 1 0 -6.966513 -0.451724 -1.702529 32 1 0 -6.628991 -1.988441 -0.832042 33 8 0 -0.456100 1.666870 -1.259212 34 1 0 -1.046107 2.432367 -1.223275 35 1 0 -0.113104 -1.127865 0.878441 36 8 0 -0.513813 -1.880300 1.944587 37 1 0 0.271955 -1.843796 2.506767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430101 0.000000 3 C 2.400812 1.369071 0.000000 4 C 2.838699 2.453219 1.403400 0.000000 5 C 4.237760 3.706709 2.423001 1.400153 0.000000 6 C 5.082981 4.196775 2.830271 2.446502 1.400562 7 C 6.577515 5.715226 4.349453 3.846972 2.553659 8 C 7.223360 6.503883 5.164224 4.463590 3.143773 9 C 8.679802 7.948231 6.600477 5.900542 4.548928 10 C 9.528393 8.652806 7.298729 6.776441 5.431797 11 C 10.900816 10.035776 8.682349 8.135608 6.777504 12 C 11.511267 10.765810 9.415653 8.723135 7.356693 13 C 10.857886 10.246494 8.922490 8.097553 6.765034 14 C 9.480343 8.894643 7.580791 6.731868 5.417190 15 H 9.103014 8.658533 7.399728 6.437815 5.209361 16 H 11.528035 11.006036 9.708225 8.809290 7.513023 17 N 12.943050 12.193306 10.842486 10.151778 8.781386 18 O 13.576005 12.918082 11.579537 10.795862 9.439886 19 O 13.605800 12.765841 11.413078 10.823845 9.452495 20 H 11.601567 10.659586 9.317599 8.872972 7.534624 21 H 9.211254 8.229256 6.894760 6.539450 5.254653 22 H 6.876452 6.361716 5.067769 4.122469 2.839382 23 H 7.136046 6.106733 4.785888 4.572195 3.423121 24 C 4.822303 3.638802 2.422524 2.790275 2.400565 25 C 3.665162 2.352142 1.403429 2.424278 2.785395 26 H 3.977927 2.550374 2.155358 3.407631 3.875219 27 H 5.775758 4.497759 3.404866 3.881263 3.393820 28 H 4.878836 4.590990 3.401537 2.145063 1.089995 29 H 2.547437 2.748154 2.175167 1.087174 2.151435 30 H 1.093782 2.022512 3.276408 3.907384 5.300350 31 H 1.099827 2.094422 2.723436 2.824569 4.160901 32 H 1.099679 2.095130 2.726129 2.823592 4.162263 33 O 7.099627 6.368898 5.035291 4.364844 3.069027 34 H 6.897991 6.113054 4.841286 4.336537 3.221496 35 H 7.101665 6.312385 5.055997 4.565364 3.471283 36 O 7.101611 6.271462 5.174795 4.929147 4.140242 37 H 8.034229 7.152732 6.054825 5.853205 4.999635 6 7 8 9 10 6 C 0.000000 7 C 1.519379 0.000000 8 C 2.541565 1.516655 0.000000 9 C 3.886360 2.553208 1.462211 0.000000 10 C 4.498331 3.021312 2.539707 1.422881 0.000000 11 C 5.881438 4.396524 3.806644 2.454529 1.385062 12 C 6.658149 5.220020 4.292208 2.832396 2.413622 13 C 6.293565 4.991372 3.780067 2.458330 2.802149 14 C 5.021202 3.829685 2.497413 1.423683 2.422566 15 H 5.081089 4.135768 2.695840 2.170480 3.413849 16 H 7.174091 5.944574 4.651164 3.444843 3.889197 17 N 8.074975 6.619675 5.724335 4.264608 3.721247 18 O 8.869043 7.462736 6.415759 4.990479 4.721780 19 O 8.613846 7.124915 6.427414 4.987826 4.123268 20 H 6.528696 5.048197 4.690859 3.441037 2.154402 21 H 4.135029 2.706833 2.782261 2.178468 1.088064 22 H 2.766267 2.170198 1.098814 2.119406 3.416693 23 H 2.125855 1.101510 2.150616 2.807632 2.787945 24 C 1.404705 2.537694 3.640115 4.895252 5.267282 25 C 2.442778 3.830138 4.822941 6.167552 6.637511 26 H 3.432035 4.703752 5.725068 7.009277 7.353282 27 H 2.161936 2.734539 3.871512 4.909618 5.002009 28 H 2.160684 2.767900 3.002262 4.280821 5.316784 29 H 3.419939 4.704486 5.153692 6.558543 7.546969 30 H 6.061368 7.572200 8.248334 9.707712 10.522728 31 H 5.129252 6.564101 7.281206 8.705916 9.549850 32 H 5.134489 6.575862 6.994684 8.445745 9.416202 33 O 2.442564 1.461976 2.416716 2.987289 3.275730 34 H 2.551441 1.987539 3.253491 3.883237 3.986501 35 H 2.812879 2.269402 1.302543 2.211757 3.142133 36 O 3.532124 3.396272 2.664674 3.428982 4.198279 37 H 4.257233 3.861096 3.043149 3.410305 3.965221 11 12 13 14 15 11 C 0.000000 12 C 1.407034 0.000000 13 C 2.441579 1.408246 0.000000 14 C 2.794679 2.409098 1.383532 0.000000 15 H 3.885266 3.395064 2.136650 1.090590 0.000000 16 H 3.423737 2.164417 1.087130 2.154798 2.471016 17 N 2.456548 1.432252 2.458822 3.718767 4.592867 18 O 3.580201 2.309366 2.742378 4.124130 4.781342 19 O 2.739434 2.309137 3.582088 4.717494 5.677537 20 H 1.087077 2.161307 3.422616 3.881657 4.972226 21 H 2.129226 3.391408 3.890050 3.418103 4.326968 22 H 4.561360 4.793246 3.998530 2.624448 2.388802 23 H 4.127535 5.170232 5.206097 4.213060 4.720965 24 C 6.633785 7.558447 7.337638 6.123076 6.262715 25 C 8.008645 8.889101 8.579872 7.310994 7.318371 26 H 8.695055 9.649208 9.425789 8.197236 8.258155 27 H 6.304975 7.360256 7.329093 6.233532 6.540602 28 H 6.582097 6.993634 6.274067 4.935072 4.605670 29 H 8.872607 9.344716 8.602045 7.230798 6.799891 30 H 11.900195 12.539850 11.903505 10.527024 10.153421 31 H 10.911925 11.515346 10.864064 9.497100 9.121990 32 H 10.762752 11.256507 10.495766 9.112620 8.632681 33 O 4.486004 5.289991 5.141072 4.123700 4.476897 34 H 5.171328 6.093808 6.053000 5.072985 5.440698 35 H 4.321856 4.770627 4.239924 3.024285 3.111336 36 O 5.251205 5.655316 5.133016 4.044682 4.029873 37 H 4.840505 5.223456 4.832672 3.948402 4.096914 16 17 18 19 20 16 H 0.000000 17 N 2.678536 0.000000 18 O 2.438106 1.245039 0.000000 19 O 3.916386 1.245013 2.177001 0.000000 20 H 4.315383 2.672105 3.910125 2.430132 0.000000 21 H 4.977008 4.583837 5.671463 4.765936 2.458284 22 H 4.688798 6.198997 6.723271 7.037434 5.524035 23 H 6.235911 6.508348 7.474468 6.846073 4.594608 24 C 8.265512 8.944736 9.823980 9.361851 7.139234 25 C 9.459019 10.288304 11.130070 10.737584 8.530147 26 H 10.331338 11.021179 11.910545 11.394508 9.131039 27 H 8.317436 8.688526 9.654240 8.977574 6.673119 28 H 6.930520 8.393786 8.950395 9.155145 7.419795 29 H 9.221526 10.761835 11.317727 11.507487 9.665834 30 H 12.578562 13.972092 14.619490 14.614587 12.575255 31 H 11.528653 12.938578 13.563618 13.603172 11.610229 32 H 11.090463 12.681980 13.234826 13.421417 11.536014 33 O 6.066016 6.608655 7.442268 7.073559 5.065585 34 H 6.997248 7.370608 8.261156 7.729540 5.610857 35 H 5.044467 6.159259 6.823218 6.852451 5.167872 36 O 5.838126 6.955987 7.575492 7.619471 6.023294 37 H 5.536118 6.433291 7.068702 7.038394 5.550438 21 22 23 24 25 21 H 0.000000 22 H 3.788957 0.000000 23 H 2.139210 3.072477 0.000000 24 C 4.692273 4.043224 2.562942 0.000000 25 C 6.085947 5.030167 3.956549 1.394420 0.000000 26 H 6.711358 6.026278 4.634144 2.166663 1.089856 27 H 4.272919 4.521977 2.293968 1.091068 2.146381 28 H 5.326015 2.376631 3.812984 3.395503 3.875204 29 H 7.405450 4.612537 5.529918 3.877201 3.418931 30 H 10.164787 7.935876 8.061917 5.646410 4.374036 31 H 9.237905 6.873685 7.201672 5.043780 4.026958 32 H 9.214940 6.540118 7.215089 5.054265 4.036446 33 O 2.986575 2.758856 2.081938 3.502307 4.678007 34 H 3.481242 3.613890 2.344578 3.334338 4.418116 35 H 3.331480 1.874833 2.560592 3.562468 4.628609 36 O 4.319079 3.071705 3.477880 3.876027 4.699989 37 H 4.141611 3.613064 3.743248 4.543127 5.457238 26 27 28 29 30 26 H 0.000000 27 H 2.482535 0.000000 28 H 4.964962 4.305027 0.000000 29 H 4.317166 4.968232 2.449743 0.000000 30 H 4.446800 6.520040 5.970164 3.633761 0.000000 31 H 4.465159 6.035878 4.667972 2.343866 1.791980 32 H 4.478465 6.050189 4.670961 2.336622 1.791787 33 O 5.569376 3.731467 2.974228 5.071679 8.117171 34 H 5.229141 3.520828 3.328830 5.084578 7.866381 35 H 5.420509 3.721066 3.573173 5.301034 8.061648 36 O 5.321907 3.966324 4.428041 5.660766 7.961864 37 H 5.997445 4.434566 5.250892 6.609233 8.875994 31 32 33 34 35 31 H 0.000000 32 H 1.798102 0.000000 33 O 6.860791 7.186679 0.000000 34 H 6.602944 7.131984 0.967153 0.000000 35 H 7.354441 6.791402 3.535216 4.238273 0.000000 36 O 7.548485 6.716902 4.780175 5.377525 1.365062 37 H 8.488313 7.667570 5.199754 5.825468 1.819965 36 37 36 O 0.000000 37 H 0.966856 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.006414 -0.956381 -0.488950 2 8 0 -6.295408 -0.023808 0.329565 3 6 0 -4.948144 0.113965 0.128935 4 6 0 -4.209434 -0.605173 -0.823262 5 6 0 -2.832262 -0.382357 -0.942346 6 6 0 -2.163390 0.545611 -0.134227 7 6 0 -0.673360 0.807261 -0.275170 8 6 0 0.184489 -0.424608 -0.058752 9 6 0 1.637290 -0.265400 -0.104388 10 6 0 2.302145 0.947377 0.229869 11 6 0 3.683760 1.038629 0.264635 12 6 0 4.463675 -0.090796 -0.045006 13 6 0 3.845142 -1.310735 -0.380152 14 6 0 2.463819 -1.385525 -0.402791 15 1 0 1.990272 -2.332537 -0.664146 16 1 0 4.456020 -2.177472 -0.619834 17 7 0 5.892671 0.003890 -0.026325 18 8 0 6.568751 -0.992665 -0.342418 19 8 0 6.422565 1.080409 0.305907 20 1 0 4.173295 1.975559 0.518115 21 1 0 1.719607 1.837178 0.459625 22 1 0 -0.139718 -1.251878 -0.705210 23 1 0 -0.403644 1.576430 0.465745 24 6 0 -2.924203 1.260384 0.805698 25 6 0 -4.296001 1.051982 0.944070 26 1 0 -4.876696 1.612523 1.676445 27 1 0 -2.435174 1.997423 1.444489 28 1 0 -2.278831 -0.944827 -1.694298 29 1 0 -4.687207 -1.334511 -1.472683 30 1 0 -8.049367 -0.901651 -0.163969 31 1 0 -6.937275 -0.682888 -1.551984 32 1 0 -6.629254 -1.979222 -0.344585 33 8 0 -0.383333 1.345332 -1.603228 34 1 0 -0.957305 2.109951 -1.749172 35 1 0 -0.092455 -0.876557 1.131063 36 8 0 -0.505785 -1.349484 2.343042 37 1 0 0.282061 -1.198419 2.882753 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0637516 0.0959287 0.0948208 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.5756919372 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.28D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.51D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999904 -0.013760 0.001338 0.001278 Ang= -1.59 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25877907. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2359 1609. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 239. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2455 1137. Error on total polarization charges = 0.02680 SCF Done: E(RB3LYP) = -1012.24740228 A.U. after 17 cycles NFock= 17 Conv=0.27D-08 -V/T= 2.0062 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 -0.000011047 0.000037775 -0.000033536 2 8 -0.000160019 -0.000100855 -0.000018994 3 6 0.000225638 0.000205735 -0.000043458 4 6 0.000137872 -0.000095242 -0.000043836 5 6 0.000055993 0.000286690 -0.000305247 6 6 0.000020476 0.000412477 0.001229013 7 6 -0.000134409 0.000189587 -0.000452764 8 6 0.001403322 -0.001003200 0.000103159 9 6 -0.000955371 0.000189863 0.000182343 10 6 0.000539365 0.000077322 0.000298075 11 6 -0.000324950 0.000091308 0.000074783 12 6 0.000546087 -0.000007426 0.000087504 13 6 -0.000285032 -0.000120494 -0.000063527 14 6 0.000421938 -0.000142470 -0.000494126 15 1 -0.000019000 0.000010082 -0.000010774 16 1 0.000026684 -0.000001179 -0.000038326 17 7 -0.000696848 -0.000081496 0.000015403 18 8 0.000136139 -0.000371812 0.000018918 19 8 0.000236631 0.000371822 0.000047502 20 1 0.000011292 0.000020168 -0.000030484 21 1 0.000070411 0.000016521 0.000024421 22 1 -0.000091496 -0.000199763 0.000227815 23 1 -0.000407941 -0.000012088 -0.000152071 24 6 -0.000328357 0.000155077 -0.000453448 25 6 -0.000013775 0.000014858 -0.000107598 26 1 -0.000016408 -0.000034745 0.000043755 27 1 0.000085000 -0.000069173 0.000054417 28 1 0.000059113 -0.000143215 -0.000036262 29 1 -0.000036730 -0.000016929 -0.000074579 30 1 -0.000009609 -0.000012884 0.000003918 31 1 0.000006111 -0.000055579 0.000053393 32 1 -0.000002773 0.000016188 0.000040519 33 8 0.000489083 -0.000013391 -0.000285468 34 1 -0.000191139 -0.000150340 0.000283518 35 1 -0.003383360 0.001670979 -0.001002519 36 8 0.002650409 -0.000195330 -0.000287015 37 1 -0.000053300 -0.000938843 0.001145575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003383360 RMS 0.000555119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004866370 RMS 0.000513829 Search for a saddle point. Step number 93 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 92 93 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06022 -0.00057 0.00097 0.00372 0.00407 Eigenvalues --- 0.00493 0.00600 0.00690 0.01365 0.01461 Eigenvalues --- 0.01696 0.01706 0.01764 0.01801 0.01835 Eigenvalues --- 0.01993 0.02026 0.02088 0.02152 0.02295 Eigenvalues --- 0.02303 0.02395 0.02441 0.02592 0.02746 Eigenvalues --- 0.02796 0.02811 0.02866 0.03216 0.04315 Eigenvalues --- 0.04542 0.04770 0.05418 0.06455 0.06798 Eigenvalues --- 0.07668 0.07857 0.08309 0.08406 0.09537 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11413 Eigenvalues --- 0.11739 0.11766 0.12366 0.12460 0.12556 Eigenvalues --- 0.12865 0.15313 0.16173 0.17137 0.17324 Eigenvalues --- 0.17838 0.18082 0.18208 0.18419 0.18851 Eigenvalues --- 0.19431 0.19829 0.21153 0.21787 0.21916 Eigenvalues --- 0.22198 0.24239 0.25591 0.27995 0.29331 Eigenvalues --- 0.32078 0.32682 0.33003 0.33155 0.33948 Eigenvalues --- 0.34101 0.34295 0.34549 0.35489 0.35681 Eigenvalues --- 0.35738 0.35854 0.36105 0.36483 0.36518 Eigenvalues --- 0.36713 0.36786 0.37436 0.39410 0.40387 Eigenvalues --- 0.41150 0.41964 0.44202 0.44869 0.45247 Eigenvalues --- 0.45912 0.46425 0.49085 0.49880 0.50383 Eigenvalues --- 0.51797 0.52326 0.52348 0.52582 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.82176 -0.52471 0.06135 0.05717 0.05332 D35 D33 D39 D38 R16 1 -0.05259 0.05177 0.05044 -0.04965 -0.04929 RFO step: Lambda0=9.807102239D-06 Lambda=-1.08177094D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06595646 RMS(Int)= 0.02986238 Iteration 2 RMS(Cart)= 0.02533399 RMS(Int)= 0.00490629 Iteration 3 RMS(Cart)= 0.00469712 RMS(Int)= 0.00014705 Iteration 4 RMS(Cart)= 0.00009693 RMS(Int)= 0.00010844 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70250 -0.00002 0.00000 -0.00006 -0.00006 2.70243 R2 2.06695 0.00001 0.00000 0.00005 0.00005 2.06700 R3 2.07837 -0.00008 0.00000 -0.00046 -0.00046 2.07791 R4 2.07809 -0.00001 0.00000 0.00006 0.00006 2.07816 R5 2.58717 0.00020 0.00000 0.00070 0.00070 2.58786 R6 2.65204 0.00002 0.00000 0.00047 0.00047 2.65252 R7 2.65210 0.00002 0.00000 -0.00066 -0.00066 2.65143 R8 2.64591 -0.00014 0.00000 -0.00087 -0.00087 2.64504 R9 2.05446 0.00008 0.00000 0.00031 0.00031 2.05477 R10 2.64668 0.00014 0.00000 0.00144 0.00144 2.64811 R11 2.05979 0.00011 0.00000 -0.00011 -0.00011 2.05968 R12 2.87121 -0.00011 0.00000 0.00188 0.00188 2.87309 R13 2.65451 -0.00020 0.00000 -0.00121 -0.00121 2.65330 R14 2.86606 0.00056 0.00000 -0.00376 -0.00376 2.86230 R15 2.08155 -0.00023 0.00000 -0.00063 -0.00061 2.08094 R16 2.76273 0.00002 0.00000 0.00426 0.00426 2.76700 R17 2.76318 -0.00028 0.00000 -0.00244 -0.00244 2.76073 R18 2.07646 -0.00003 0.00000 -0.00058 -0.00058 2.07588 R19 2.46145 -0.00026 0.00000 0.01362 0.01362 2.47507 R20 2.68885 0.00044 0.00000 0.00113 0.00113 2.68998 R21 2.69037 0.00042 0.00000 0.00178 0.00178 2.69215 R22 2.61739 -0.00013 0.00000 -0.00043 -0.00043 2.61696 R23 2.05614 -0.00002 0.00000 0.00018 0.00018 2.05632 R24 2.65891 0.00020 0.00000 0.00070 0.00070 2.65961 R25 2.05428 0.00001 0.00000 0.00004 0.00004 2.05432 R26 2.66120 0.00013 0.00000 0.00044 0.00044 2.66164 R27 2.70656 -0.00033 0.00000 -0.00136 -0.00136 2.70521 R28 2.61450 -0.00022 0.00000 -0.00076 -0.00076 2.61374 R29 2.05438 0.00003 0.00000 0.00006 0.00006 2.05444 R30 2.06092 0.00000 0.00000 -0.00004 -0.00004 2.06088 R31 2.35278 0.00033 0.00000 0.00064 0.00064 2.35343 R32 2.35273 0.00041 0.00000 0.00078 0.00078 2.35351 R33 3.93429 -0.00004 0.00000 -0.00055 -0.00056 3.93373 R34 2.63507 0.00003 0.00000 0.00062 0.00062 2.63569 R35 2.06182 0.00004 0.00000 0.00038 0.00038 2.06220 R36 2.05953 0.00003 0.00000 0.00010 0.00010 2.05963 R37 1.82765 0.00001 0.00000 0.00028 0.00028 1.82793 R38 2.57959 0.00053 0.00000 -0.02155 -0.02155 2.55805 R39 1.82709 0.00059 0.00000 0.00122 0.00122 1.82831 A1 1.84563 0.00001 0.00000 0.00001 0.00001 1.84563 A2 1.93884 0.00005 0.00000 0.00115 0.00115 1.93999 A3 1.94001 -0.00008 0.00000 -0.00117 -0.00117 1.93884 A4 1.91206 0.00002 0.00000 -0.00028 -0.00028 1.91178 A5 1.91195 -0.00001 0.00000 0.00009 0.00009 1.91204 A6 1.91412 0.00001 0.00000 0.00019 0.00019 1.91431 A7 2.06122 0.00011 0.00000 0.00047 0.00047 2.06169 A8 2.17226 -0.00001 0.00000 -0.00002 -0.00002 2.17224 A9 2.02575 -0.00003 0.00000 -0.00002 -0.00003 2.02573 A10 2.08516 0.00004 0.00000 0.00006 0.00006 2.08521 A11 2.08736 -0.00011 0.00000 -0.00046 -0.00046 2.08689 A12 2.11500 0.00006 0.00000 0.00023 0.00023 2.11524 A13 2.08083 0.00005 0.00000 0.00023 0.00023 2.08106 A14 2.12481 0.00007 0.00000 0.00064 0.00063 2.12544 A15 2.06685 -0.00006 0.00000 -0.00183 -0.00183 2.06502 A16 2.09148 -0.00001 0.00000 0.00123 0.00123 2.09271 A17 2.12813 -0.00117 0.00000 -0.00304 -0.00305 2.12508 A18 2.05394 0.00004 0.00000 -0.00064 -0.00065 2.05329 A19 2.10087 0.00113 0.00000 0.00351 0.00349 2.10437 A20 1.98404 0.00031 0.00000 0.00080 0.00080 1.98484 A21 1.87338 -0.00019 0.00000 -0.00171 -0.00171 1.87167 A22 1.92005 -0.00011 0.00000 -0.00246 -0.00246 1.91759 A23 1.90995 0.00030 0.00000 0.00469 0.00468 1.91463 A24 1.89268 -0.00040 0.00000 0.00121 0.00121 1.89389 A25 2.05906 0.00004 0.00000 0.00537 0.00589 2.06494 A26 1.93978 -0.00053 0.00000 0.00007 -0.00018 1.93960 A27 1.86702 0.00136 0.00000 0.01103 0.01099 1.87801 A28 1.93560 0.00036 0.00000 -0.00049 -0.00070 1.93490 A29 1.85203 -0.00110 0.00000 -0.01550 -0.01559 1.83644 A30 1.78590 -0.00013 0.00000 -0.00186 -0.00190 1.78399 A31 2.15283 0.00067 0.00000 0.00401 0.00401 2.15684 A32 2.09174 -0.00050 0.00000 -0.00301 -0.00301 2.08873 A33 2.03596 -0.00017 0.00000 -0.00113 -0.00113 2.03483 A34 2.12721 0.00002 0.00000 0.00039 0.00039 2.12760 A35 2.09032 0.00006 0.00000 0.00030 0.00030 2.09062 A36 2.06562 -0.00008 0.00000 -0.00068 -0.00068 2.06494 A37 2.08807 0.00004 0.00000 0.00037 0.00037 2.08844 A38 2.10812 -0.00001 0.00000 -0.00017 -0.00018 2.10794 A39 2.08694 -0.00003 0.00000 -0.00016 -0.00016 2.08678 A40 2.09934 -0.00001 0.00000 -0.00040 -0.00040 2.09894 A41 2.09105 0.00016 0.00000 0.00104 0.00104 2.09209 A42 2.09278 -0.00015 0.00000 -0.00064 -0.00064 2.09213 A43 2.08202 0.00005 0.00000 0.00021 0.00021 2.08222 A44 2.09016 -0.00004 0.00000 -0.00028 -0.00028 2.08988 A45 2.11101 -0.00001 0.00000 0.00007 0.00007 2.11107 A46 2.13373 0.00007 0.00000 0.00061 0.00060 2.13433 A47 2.07298 -0.00005 0.00000 -0.00063 -0.00063 2.07236 A48 2.07645 -0.00002 0.00000 0.00004 0.00004 2.07649 A49 2.07780 -0.00016 0.00000 -0.00051 -0.00051 2.07729 A50 2.07749 0.00017 0.00000 0.00085 0.00085 2.07834 A51 2.12790 -0.00001 0.00000 -0.00034 -0.00034 2.12756 A52 2.12138 -0.00008 0.00000 0.00020 0.00020 2.12157 A53 2.08602 -0.00002 0.00000 -0.00034 -0.00034 2.08568 A54 2.07579 0.00010 0.00000 0.00014 0.00014 2.07593 A55 2.09370 0.00003 0.00000 0.00017 0.00016 2.09386 A56 2.07885 -0.00003 0.00000 0.00000 0.00000 2.07885 A57 2.11063 -0.00001 0.00000 -0.00015 -0.00016 2.11047 A58 1.88632 -0.00035 0.00000 -0.00537 -0.00551 1.88081 A59 1.62724 -0.00032 0.00000 -0.02652 -0.02640 1.60084 A60 1.76680 0.00245 0.00000 0.08014 0.08014 1.84694 A61 3.04782 0.00487 0.00000 0.11366 0.11352 3.16134 A62 3.14156 -0.00250 0.00000 -0.03885 -0.03906 3.10250 D1 -3.13915 -0.00001 0.00000 0.00436 0.00436 -3.13479 D2 -1.06609 0.00004 0.00000 0.00464 0.00464 -1.06145 D3 1.07048 0.00004 0.00000 0.00488 0.00488 1.07535 D4 -0.00703 0.00013 0.00000 0.00990 0.00990 0.00287 D5 3.12857 0.00022 0.00000 0.01294 0.01294 3.14151 D6 3.14110 0.00011 0.00000 0.00552 0.00552 -3.13656 D7 -0.00043 0.00009 0.00000 0.00556 0.00556 0.00512 D8 0.00569 0.00002 0.00000 0.00238 0.00238 0.00807 D9 -3.13585 -0.00000 0.00000 0.00242 0.00242 -3.13343 D10 -3.13855 -0.00014 0.00000 -0.00694 -0.00694 3.13770 D11 -0.00224 -0.00005 0.00000 -0.00343 -0.00343 -0.00567 D12 -0.00263 -0.00006 0.00000 -0.00406 -0.00406 -0.00669 D13 3.13368 0.00003 0.00000 -0.00055 -0.00055 3.13312 D14 -0.00133 0.00009 0.00000 0.00314 0.00314 0.00181 D15 -3.13209 -0.00006 0.00000 -0.00098 -0.00098 -3.13307 D16 3.14021 0.00010 0.00000 0.00310 0.00310 -3.13988 D17 0.00944 -0.00005 0.00000 -0.00101 -0.00102 0.00843 D18 -3.12383 -0.00006 0.00000 0.00169 0.00167 -3.12216 D19 -0.00596 -0.00014 0.00000 -0.00676 -0.00676 -0.01272 D20 0.00679 0.00010 0.00000 0.00585 0.00584 0.01262 D21 3.12465 0.00001 0.00000 -0.00260 -0.00259 3.12206 D22 -1.03304 0.00033 0.00000 0.02142 0.02142 -1.01162 D23 3.13549 -0.00012 0.00000 0.01621 0.01621 -3.13148 D24 1.09319 -0.00004 0.00000 0.02173 0.02173 1.11492 D25 2.13291 0.00044 0.00000 0.03015 0.03015 2.16306 D26 0.01825 -0.00001 0.00000 0.02494 0.02495 0.04320 D27 -2.02405 0.00006 0.00000 0.03046 0.03046 -1.99359 D28 0.00912 0.00010 0.00000 0.00503 0.00503 0.01415 D29 -3.13188 0.00001 0.00000 0.00518 0.00518 -3.12671 D30 3.12737 -0.00002 0.00000 -0.00337 -0.00338 3.12398 D31 -0.01363 -0.00010 0.00000 -0.00323 -0.00324 -0.01687 D32 -3.08779 -0.00018 0.00000 0.02729 0.02721 -3.06058 D33 0.93203 -0.00021 0.00000 0.02288 0.02283 0.95486 D34 -1.00413 -0.00053 0.00000 0.01917 0.01929 -0.98484 D35 -0.99372 0.00000 0.00000 0.02896 0.02889 -0.96483 D36 3.02611 -0.00003 0.00000 0.02455 0.02451 3.05062 D37 1.08995 -0.00035 0.00000 0.02084 0.02097 1.11092 D38 1.05404 0.00004 0.00000 0.02902 0.02894 1.08297 D39 -1.20933 0.00001 0.00000 0.02461 0.02456 -1.18476 D40 3.13770 -0.00030 0.00000 0.02090 0.02102 -3.12447 D41 0.92435 -0.00012 0.00000 0.04507 0.04506 0.96941 D42 3.10405 -0.00007 0.00000 0.04527 0.04526 -3.13387 D43 0.48589 0.00059 0.00000 0.00764 0.00771 0.49360 D44 -2.73663 0.00052 0.00000 0.00557 0.00564 -2.73098 D45 2.75118 0.00021 0.00000 0.01229 0.01230 2.76348 D46 -0.47133 0.00014 0.00000 0.01023 0.01023 -0.46110 D47 -1.60561 -0.00035 0.00000 0.00194 0.00186 -1.60375 D48 1.45506 -0.00042 0.00000 -0.00012 -0.00020 1.45486 D49 -1.95466 -0.00003 0.00000 -0.42207 -0.42114 -2.37580 D50 0.26900 0.00035 0.00000 -0.42054 -0.42139 -0.15239 D51 2.30794 -0.00074 0.00000 -0.44673 -0.44681 1.86113 D52 3.06300 -0.00013 0.00000 -0.00259 -0.00259 3.06041 D53 -0.08652 -0.00010 0.00000 -0.00068 -0.00068 -0.08720 D54 -0.00007 -0.00004 0.00000 -0.00050 -0.00050 -0.00056 D55 3.13360 -0.00001 0.00000 0.00142 0.00142 3.13502 D56 -3.07221 0.00015 0.00000 0.00608 0.00607 -3.06614 D57 0.07630 0.00005 0.00000 0.00322 0.00321 0.07952 D58 -0.00625 0.00013 0.00000 0.00439 0.00439 -0.00185 D59 -3.14091 0.00002 0.00000 0.00153 0.00153 -3.13938 D60 0.00668 -0.00007 0.00000 -0.00345 -0.00345 0.00323 D61 3.13686 0.00001 0.00000 0.00062 0.00062 3.13748 D62 -3.12710 -0.00010 0.00000 -0.00534 -0.00534 -3.13244 D63 0.00309 -0.00002 0.00000 -0.00127 -0.00127 0.00182 D64 -0.00726 0.00011 0.00000 0.00370 0.00370 -0.00356 D65 3.12814 0.00012 0.00000 0.00264 0.00264 3.13078 D66 -3.13759 0.00003 0.00000 -0.00032 -0.00032 -3.13791 D67 -0.00219 0.00004 0.00000 -0.00138 -0.00138 -0.00357 D68 0.00117 -0.00003 0.00000 0.00005 0.00005 0.00122 D69 3.13948 -0.00005 0.00000 -0.00179 -0.00179 3.13769 D70 -3.13423 -0.00004 0.00000 0.00111 0.00111 -3.13312 D71 0.00409 -0.00005 0.00000 -0.00073 -0.00073 0.00336 D72 -3.10350 -0.00021 0.00000 -0.01742 -0.01742 -3.12093 D73 0.03840 -0.00016 0.00000 -0.01697 -0.01697 0.02143 D74 0.03192 -0.00021 0.00000 -0.01848 -0.01848 0.01344 D75 -3.10936 -0.00016 0.00000 -0.01802 -0.01803 -3.12739 D76 0.00573 -0.00009 0.00000 -0.00420 -0.00420 0.00152 D77 3.14038 0.00002 0.00000 -0.00134 -0.00134 3.13904 D78 -3.13255 -0.00008 0.00000 -0.00234 -0.00234 -3.13489 D79 0.00211 0.00003 0.00000 0.00053 0.00053 0.00263 D80 -2.11771 0.00006 0.00000 -0.04003 -0.04012 -2.15784 D81 -0.00494 0.00000 0.00000 0.00028 0.00028 -0.00466 D82 -3.14115 -0.00009 0.00000 -0.00329 -0.00329 3.13874 D83 3.13606 0.00009 0.00000 0.00014 0.00013 3.13619 D84 -0.00015 -0.00001 0.00000 -0.00343 -0.00344 -0.00358 Item Value Threshold Converged? Maximum Force 0.004866 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.653750 0.001800 NO RMS Displacement 0.086201 0.001200 NO Predicted change in Energy=-8.559213D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.032300 -0.997843 -0.687412 2 8 0 -6.345220 -0.212693 0.290622 3 6 0 -5.002800 -0.001181 0.121703 4 6 0 -4.248956 -0.500707 -0.951809 5 6 0 -2.878133 -0.226243 -1.020055 6 6 0 -2.228569 0.536635 -0.040367 7 6 0 -0.744570 0.855409 -0.127916 8 6 0 0.139644 -0.372610 -0.193821 9 6 0 1.588364 -0.185051 -0.176209 10 6 0 2.231823 0.918025 0.452658 11 6 0 3.611172 1.013414 0.530578 12 6 0 4.412011 -0.000606 -0.027281 13 6 0 3.815584 -1.109669 -0.658209 14 6 0 2.436377 -1.189977 -0.724440 15 1 0 1.980279 -2.049855 -1.216301 16 1 0 4.442313 -1.886283 -1.089491 17 7 0 5.838465 0.100014 0.039000 18 8 0 6.531992 -0.795159 -0.479321 19 8 0 6.350157 1.079262 0.613739 20 1 0 4.083483 1.866102 1.011856 21 1 0 1.633967 1.718598 0.883630 22 1 0 -0.159425 -1.032064 -1.019893 23 1 0 -0.485906 1.451806 0.760911 24 6 0 -3.005312 1.037024 1.016835 25 6 0 -4.372260 0.774710 1.106103 26 1 0 -4.964853 1.166236 1.932810 27 1 0 -2.533038 1.646638 1.788973 28 1 0 -2.314065 -0.617408 -1.866683 29 1 0 -4.710441 -1.098566 -1.734048 30 1 0 -8.076111 -1.030313 -0.362105 31 1 0 -6.971543 -0.534102 -1.682569 32 1 0 -6.628022 -2.019676 -0.729649 33 8 0 -0.481755 1.681389 -1.308025 34 1 0 -1.046153 2.464924 -1.251451 35 1 0 -0.124683 -1.107870 0.857353 36 8 0 -0.365790 -1.911422 1.919694 37 1 0 0.502795 -2.189746 2.242422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430067 0.000000 3 C 2.401432 1.369439 0.000000 4 C 2.839729 2.453754 1.403651 0.000000 5 C 4.238293 3.706582 2.422494 1.399694 0.000000 6 C 5.084204 4.197364 2.830525 2.447196 1.401322 7 C 6.578991 5.716930 4.350698 3.846891 2.553032 8 C 7.216047 6.504899 5.165486 4.455419 3.132261 9 C 8.673974 7.947355 6.600455 5.897075 4.545698 10 C 9.528604 8.652771 7.300290 6.781284 5.439658 11 C 10.900099 10.034473 8.683150 8.140739 6.786183 12 C 11.506630 10.764017 9.415990 8.724517 7.360891 13 C 10.848500 10.244354 8.921934 8.092827 6.761451 14 C 9.470699 8.893923 7.580933 6.724616 5.409268 15 H 9.089171 8.657939 7.399372 6.424420 5.193095 16 H 11.515977 11.003475 9.707252 8.802098 7.506629 17 N 12.937912 12.190295 10.842053 10.153750 8.786758 18 O 13.567403 12.913353 11.577697 10.795313 9.442802 19 O 13.605055 12.765036 11.414862 10.829978 9.462291 20 H 11.603893 10.658303 9.318780 8.881852 7.547891 21 H 9.216908 8.230975 6.898176 6.550032 5.269294 22 H 6.880997 6.375961 5.081756 4.124468 2.835616 23 H 7.138186 6.109278 4.787701 4.572336 3.422051 24 C 4.823046 3.639253 2.422620 2.790488 2.400196 25 C 3.665304 2.352136 1.403079 2.424231 2.784757 26 H 3.977830 2.550223 2.155089 3.407673 3.874637 27 H 5.776602 4.498322 3.405117 3.881669 3.393732 28 H 4.878232 4.589985 3.400398 2.143458 1.089936 29 H 2.548847 2.748920 2.175670 1.087337 2.151299 30 H 1.093809 2.022508 3.276954 3.908369 5.300793 31 H 1.099585 2.095011 2.723115 2.819150 4.158090 32 H 1.099713 2.094307 2.727723 2.831357 4.166823 33 O 7.104442 6.365802 5.031403 4.368093 3.076461 34 H 6.938506 6.134145 4.860276 4.375237 3.263751 35 H 7.079095 6.310119 5.055884 4.544375 3.447233 36 O 7.216230 6.425973 5.327630 5.031363 4.218272 37 H 8.172039 7.390099 6.292761 5.969515 5.092129 6 7 8 9 10 6 C 0.000000 7 C 1.520373 0.000000 8 C 2.541398 1.514665 0.000000 9 C 3.886935 2.554892 1.460917 0.000000 10 C 4.503735 3.033134 2.541828 1.423478 0.000000 11 C 5.886923 4.408069 3.807535 2.455120 1.384837 12 C 6.662290 5.228119 4.291765 2.833581 2.414011 13 C 6.294746 4.993772 3.777757 2.459218 2.802476 14 C 5.021042 3.828560 2.494920 1.424626 2.423030 15 H 5.078105 4.129158 2.691942 2.170918 3.414237 16 H 7.174388 5.945188 4.648267 3.445765 3.889554 17 N 8.079231 6.628336 5.723124 4.265083 3.721307 18 O 8.872079 7.469687 6.412658 4.990347 4.721763 19 O 8.620721 7.136898 6.428885 4.989707 4.124636 20 H 6.535798 5.062675 4.692479 3.441561 2.154112 21 H 4.143668 2.725024 2.786943 2.179269 1.088157 22 H 2.775183 2.168081 1.098507 2.117546 3.418965 23 H 2.125196 1.101186 2.152051 2.803586 2.786754 24 C 1.404064 2.540549 3.652876 4.900886 5.268780 25 C 2.442640 3.832682 4.833573 6.172075 6.637880 26 H 3.431775 4.706803 5.739904 7.015597 7.351504 27 H 2.161318 2.738453 3.892565 4.919652 5.002051 28 H 2.162071 2.766914 2.979779 4.274762 5.329352 29 H 3.420837 4.703808 5.140296 6.552582 7.552705 30 H 6.062392 7.573789 8.243756 9.703149 10.522042 31 H 5.132165 6.566801 7.267148 8.698447 9.558756 32 H 5.134689 6.575957 6.985789 8.436893 9.408762 33 O 2.443108 1.464231 2.417954 3.008322 3.323588 34 H 2.565761 1.985906 3.252121 3.888340 4.005248 35 H 2.817203 2.282429 1.309749 2.203265 3.133871 36 O 3.647570 3.462879 2.662771 3.345428 4.111637 37 H 4.483819 4.055539 3.060906 3.323709 3.981335 11 12 13 14 15 11 C 0.000000 12 C 1.407405 0.000000 13 C 2.441819 1.408480 0.000000 14 C 2.794664 2.409101 1.383130 0.000000 15 H 3.885230 3.395072 2.136296 1.090570 0.000000 16 H 3.423983 2.164482 1.087162 2.154503 2.470718 17 N 2.456987 1.431534 2.457943 3.717677 4.591658 18 O 3.580786 2.308674 2.740400 4.121897 4.778650 19 O 2.741038 2.309422 3.582364 4.717822 5.677698 20 H 1.087099 2.161559 3.422879 3.881662 4.972210 21 H 2.128678 3.391601 3.890478 3.419000 4.327919 22 H 4.561287 4.790325 3.992185 2.617330 2.377563 23 H 4.126899 5.169173 5.203642 4.210110 4.717316 24 C 6.634370 7.561980 7.344297 6.132173 6.274698 25 C 8.007709 8.890956 8.585132 7.319045 7.329835 26 H 8.691249 9.650341 9.433409 8.209198 8.276171 27 H 6.303637 7.365182 7.341044 6.249697 6.562451 28 H 6.596580 7.000282 6.267004 4.919274 4.573433 29 H 8.879090 9.345465 8.593641 7.218357 6.777813 30 H 11.898163 12.534975 11.895646 10.519942 10.143968 31 H 10.921844 11.515638 10.850931 9.479301 9.091206 32 H 10.753088 11.245102 10.483422 9.102294 8.622099 33 O 4.536376 5.330888 5.165210 4.135313 4.471265 34 H 5.193571 6.113018 6.063509 5.075830 5.435417 35 H 4.308507 4.752915 4.221687 3.011285 3.101329 36 O 5.128405 5.501756 4.977177 3.919703 3.918886 37 H 4.780444 5.022535 4.533740 3.679749 3.763681 16 17 18 19 20 16 H 0.000000 17 N 2.677333 0.000000 18 O 2.435081 1.245380 0.000000 19 O 3.916034 1.245424 2.177453 0.000000 20 H 4.315647 2.673103 3.911664 2.432164 0.000000 21 H 4.977467 4.583778 5.671619 4.766974 2.457302 22 H 4.680868 6.194962 6.717396 7.035703 5.525364 23 H 6.233312 6.507394 7.472479 6.847789 4.594990 24 C 8.273418 8.946874 9.826269 9.364244 7.137115 25 C 9.465633 10.288481 11.130175 10.738035 8.526407 26 H 10.341516 11.019757 11.909782 11.391969 9.121972 27 H 8.332022 8.691174 9.658276 8.978543 6.665615 28 H 6.918288 8.402980 8.955954 9.170601 7.441937 29 H 9.209172 10.763816 11.316303 11.514855 9.677931 30 H 12.568719 13.966172 14.610466 14.612316 12.575083 31 H 11.508963 12.940720 13.559551 13.614098 11.629038 32 H 11.076985 12.668750 13.219232 13.410490 11.526859 33 O 6.084611 6.652850 7.484163 7.122553 5.124194 34 H 7.005889 7.392972 8.285687 7.752702 5.638644 35 H 5.025294 6.139040 6.796750 6.838599 5.155292 36 O 5.672185 6.787906 7.387877 7.466837 5.906767 37 H 5.168514 6.210269 6.760472 6.894249 5.548471 21 22 23 24 25 21 H 0.000000 22 H 3.795497 0.000000 23 H 2.140117 3.073674 0.000000 24 C 4.690969 4.065521 2.566115 0.000000 25 C 6.084010 5.052947 3.959970 1.394749 0.000000 26 H 6.704499 6.053356 4.638519 2.166912 1.089910 27 H 4.264827 4.549639 2.299047 1.091270 2.146930 28 H 5.348654 2.351907 3.811569 3.395532 3.874482 29 H 7.418906 4.607189 5.529549 3.877573 3.419062 30 H 10.168283 7.943966 8.064322 5.646978 4.374043 31 H 9.258231 6.862365 7.209571 5.048387 4.030627 32 H 9.210745 6.549990 7.211002 5.051501 4.033243 33 O 3.046476 2.747681 2.081640 3.491206 4.667560 34 H 3.506938 3.615084 2.321613 3.319989 4.413374 35 H 3.329032 1.879098 2.586837 3.595001 4.652731 36 O 4.271943 3.075228 3.559285 4.059010 4.891732 37 H 4.289641 3.524410 4.053802 4.921476 5.817679 26 27 28 29 30 26 H 0.000000 27 H 2.482983 0.000000 28 H 4.964293 4.305540 0.000000 29 H 4.317395 4.968794 2.447800 0.000000 30 H 4.446503 6.520649 5.969540 3.635191 0.000000 31 H 4.470897 6.042149 4.661860 2.331062 1.791625 32 H 4.472679 6.046009 4.676476 2.352526 1.791895 33 O 5.555769 3.714885 2.992311 5.078527 8.119257 34 H 5.213667 3.482040 3.389230 5.134041 7.901135 35 H 5.454853 3.775633 3.529068 5.267317 8.044769 36 O 5.533853 4.168194 4.450494 5.734680 8.089005 37 H 6.422901 4.913221 5.224145 6.646866 9.040214 31 32 33 34 35 31 H 0.000000 32 H 1.798053 0.000000 33 O 6.867753 7.197848 0.000000 34 H 6.655094 7.179219 0.967301 0.000000 35 H 7.325293 6.755990 3.549131 4.249826 0.000000 36 O 7.649136 6.800462 4.831140 5.447151 1.353660 37 H 8.603049 7.727269 5.344222 6.022653 1.866173 36 37 36 O 0.000000 37 H 0.967501 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.009731 -0.972837 -0.460037 2 8 0 -6.301637 -0.042552 0.363530 3 6 0 -4.957343 0.112642 0.153408 4 6 0 -4.220817 -0.578503 -0.821314 5 6 0 -2.846246 -0.344394 -0.943343 6 6 0 -2.176018 0.564912 -0.114090 7 6 0 -0.687717 0.837303 -0.263406 8 6 0 0.175441 -0.399093 -0.120256 9 6 0 1.627168 -0.237081 -0.143085 10 6 0 2.294020 0.946604 0.281754 11 6 0 3.675360 1.029525 0.334656 12 6 0 4.454623 -0.079826 -0.043334 13 6 0 3.834678 -1.270599 -0.469414 14 6 0 2.453827 -1.336648 -0.513418 15 1 0 1.979472 -2.260456 -0.846449 16 1 0 4.444846 -2.121160 -0.762948 17 7 0 5.883050 0.005394 -0.003049 18 8 0 6.557318 -0.978172 -0.362121 19 8 0 6.415656 1.060111 0.390630 20 1 0 4.165719 1.944132 0.658424 21 1 0 1.713114 1.820192 0.570679 22 1 0 -0.141363 -1.186185 -0.817995 23 1 0 -0.411836 1.573883 0.507276 24 6 0 -2.935560 1.254491 0.844541 25 6 0 -4.305882 1.035917 0.985148 26 1 0 -4.885023 1.575118 1.734656 27 1 0 -2.446854 1.980089 1.496878 28 1 0 -2.295786 -0.886182 -1.712381 29 1 0 -4.698625 -1.294467 -1.485692 30 1 0 -8.051201 -0.929951 -0.128495 31 1 0 -6.949554 -0.689539 -1.520795 32 1 0 -6.622812 -1.993571 -0.326754 33 8 0 -0.421047 1.441704 -1.570143 34 1 0 -0.971890 2.233102 -1.647174 35 1 0 -0.092305 -0.936452 1.043788 36 8 0 -0.337877 -1.539541 2.230538 37 1 0 0.528624 -1.773175 2.591994 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0530965 0.0960670 0.0947125 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1547.5329740778 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.27D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.37D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.028833 -0.001580 -0.000993 Ang= -3.31 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 26142912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 434. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1754 572. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 434. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2899 101. Error on total polarization charges = 0.02697 SCF Done: E(RB3LYP) = -1012.24756634 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0062 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 0.000004491 -0.000064508 0.000030814 2 8 0.000127324 0.000238301 -0.000115588 3 6 -0.000129665 -0.000133257 0.000125285 4 6 0.000037731 -0.000028065 -0.000023160 5 6 0.000018448 -0.000121763 -0.000080621 6 6 0.000198617 0.000212580 -0.000289739 7 6 -0.000430654 0.000921550 -0.000626806 8 6 -0.001180444 -0.000531527 0.000156854 9 6 0.000129436 0.000233891 -0.000357004 10 6 -0.000256555 -0.000232416 0.000009001 11 6 0.000094103 -0.000081461 0.000072247 12 6 -0.000132898 0.000015050 -0.000079326 13 6 0.000120495 0.000086169 0.000032435 14 6 -0.000269197 0.000143347 0.000050970 15 1 0.000006259 0.000046559 -0.000046872 16 1 -0.000009060 0.000027712 -0.000004306 17 7 0.000188907 -0.000026190 0.000082723 18 8 -0.000006863 0.000002927 0.000124748 19 8 -0.000136903 -0.000044065 -0.000121415 20 1 0.000007891 0.000029931 -0.000051421 21 1 -0.000035278 0.000035823 -0.000008189 22 1 -0.000182901 -0.000137393 0.000057696 23 1 -0.000098333 -0.000186251 0.000047241 24 6 0.000192502 -0.000146347 0.000361149 25 6 -0.000042208 -0.000082836 0.000088345 26 1 0.000017489 -0.000010011 -0.000010683 27 1 0.000027203 -0.000143155 0.000086479 28 1 0.000181512 -0.000013833 0.000021953 29 1 0.000001331 0.000002204 0.000049075 30 1 0.000012173 -0.000017171 0.000016349 31 1 -0.000015109 0.000052305 -0.000020472 32 1 0.000023792 0.000012488 -0.000051996 33 8 0.000333035 0.000043575 0.000659733 34 1 -0.000140419 -0.000104104 -0.000304837 35 1 0.003739854 -0.000639271 0.000322045 36 8 -0.002112447 -0.000312584 0.000984658 37 1 -0.000283657 0.000951795 -0.001187364 ------------------------------------------------------------------- Cartesian Forces: Max 0.003739854 RMS 0.000497993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003814585 RMS 0.000383090 Search for a saddle point. Step number 94 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 93 94 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06012 -0.00082 0.00171 0.00349 0.00388 Eigenvalues --- 0.00417 0.00608 0.00689 0.01365 0.01466 Eigenvalues --- 0.01696 0.01706 0.01764 0.01801 0.01837 Eigenvalues --- 0.01994 0.02033 0.02089 0.02152 0.02296 Eigenvalues --- 0.02304 0.02395 0.02443 0.02588 0.02745 Eigenvalues --- 0.02796 0.02810 0.02867 0.03216 0.04321 Eigenvalues --- 0.04644 0.04980 0.05431 0.06433 0.06826 Eigenvalues --- 0.07676 0.07849 0.08309 0.08406 0.09542 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11413 Eigenvalues --- 0.11739 0.11766 0.12371 0.12460 0.12557 Eigenvalues --- 0.12876 0.15313 0.16180 0.17128 0.17323 Eigenvalues --- 0.17840 0.18082 0.18204 0.18419 0.18850 Eigenvalues --- 0.19429 0.19826 0.21138 0.21787 0.21915 Eigenvalues --- 0.22197 0.24242 0.25592 0.27993 0.29330 Eigenvalues --- 0.32079 0.32684 0.33003 0.33155 0.33918 Eigenvalues --- 0.34089 0.34294 0.34549 0.35489 0.35681 Eigenvalues --- 0.35738 0.35854 0.36105 0.36483 0.36519 Eigenvalues --- 0.36713 0.36786 0.37436 0.39414 0.40387 Eigenvalues --- 0.41149 0.41964 0.44202 0.44869 0.45250 Eigenvalues --- 0.45912 0.46426 0.49085 0.49880 0.50384 Eigenvalues --- 0.51797 0.52326 0.52358 0.52583 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 0.82170 -0.52445 0.06037 0.05665 0.05647 D39 D36 D44 R16 R17 1 0.05561 0.05323 0.05315 -0.04935 0.04832 RFO step: Lambda0=4.042298484D-07 Lambda=-1.04301177D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06629256 RMS(Int)= 0.02977357 Iteration 2 RMS(Cart)= 0.02571861 RMS(Int)= 0.00491132 Iteration 3 RMS(Cart)= 0.00509881 RMS(Int)= 0.00012713 Iteration 4 RMS(Cart)= 0.00010104 RMS(Int)= 0.00007267 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00000 0.00000 0.00000 0.00000 2.70244 R2 2.06700 -0.00001 0.00000 -0.00002 -0.00002 2.06698 R3 2.07791 0.00004 0.00000 0.00031 0.00031 2.07822 R4 2.07816 -0.00000 0.00000 -0.00013 -0.00013 2.07802 R5 2.58786 -0.00020 0.00000 -0.00040 -0.00040 2.58746 R6 2.65252 0.00011 0.00000 0.00020 0.00019 2.65271 R7 2.65143 0.00003 0.00000 0.00040 0.00039 2.65183 R8 2.64504 -0.00002 0.00000 -0.00010 -0.00010 2.64494 R9 2.05477 -0.00004 0.00000 -0.00015 -0.00015 2.05462 R10 2.64811 -0.00009 0.00000 -0.00025 -0.00024 2.64788 R11 2.05968 0.00008 0.00000 0.00045 0.00045 2.06013 R12 2.87309 -0.00058 0.00000 -0.00251 -0.00251 2.87058 R13 2.65330 0.00007 0.00000 -0.00039 -0.00038 2.65291 R14 2.86230 0.00017 0.00000 0.00354 0.00354 2.86584 R15 2.08094 0.00006 0.00000 -0.00033 -0.00032 2.08062 R16 2.76700 -0.00015 0.00000 -0.00570 -0.00569 2.76130 R17 2.76073 -0.00027 0.00000 -0.00213 -0.00213 2.75861 R18 2.07588 0.00009 0.00000 -0.00010 -0.00010 2.07578 R19 2.47507 -0.00017 0.00000 -0.00264 -0.00264 2.47243 R20 2.68998 -0.00028 0.00000 0.00013 0.00013 2.69011 R21 2.69215 -0.00025 0.00000 0.00019 0.00019 2.69235 R22 2.61696 0.00002 0.00000 -0.00033 -0.00033 2.61663 R23 2.05632 0.00004 0.00000 0.00002 0.00002 2.05634 R24 2.65961 -0.00007 0.00000 0.00040 0.00040 2.66001 R25 2.05432 0.00000 0.00000 0.00001 0.00001 2.05433 R26 2.66164 -0.00008 0.00000 0.00017 0.00017 2.66181 R27 2.70521 0.00004 0.00000 -0.00113 -0.00113 2.70407 R28 2.61374 0.00010 0.00000 -0.00005 -0.00005 2.61369 R29 2.05444 -0.00002 0.00000 -0.00004 -0.00004 2.05440 R30 2.06088 -0.00002 0.00000 -0.00004 -0.00004 2.06084 R31 2.35343 -0.00006 0.00000 0.00052 0.00052 2.35395 R32 2.35351 -0.00015 0.00000 0.00033 0.00033 2.35384 R33 3.93373 -0.00017 0.00000 0.00161 0.00159 3.93532 R34 2.63569 -0.00001 0.00000 -0.00005 -0.00005 2.63564 R35 2.06220 -0.00001 0.00000 -0.00018 -0.00018 2.06202 R36 2.05963 -0.00002 0.00000 -0.00006 -0.00006 2.05957 R37 1.82793 -0.00002 0.00000 -0.00002 -0.00002 1.82791 R38 2.55805 -0.00011 0.00000 0.00895 0.00894 2.56699 R39 1.82831 -0.00092 0.00000 -0.00210 -0.00210 1.82621 A1 1.84563 -0.00001 0.00000 -0.00004 -0.00004 1.84560 A2 1.93999 -0.00005 0.00000 -0.00084 -0.00084 1.93915 A3 1.93884 0.00004 0.00000 0.00079 0.00079 1.93963 A4 1.91178 0.00001 0.00000 0.00035 0.00035 1.91213 A5 1.91204 0.00001 0.00000 -0.00009 -0.00009 1.91195 A6 1.91431 -0.00000 0.00000 -0.00016 -0.00016 1.91415 A7 2.06169 -0.00007 0.00000 -0.00012 -0.00012 2.06157 A8 2.17224 -0.00005 0.00000 -0.00044 -0.00044 2.17180 A9 2.02573 -0.00004 0.00000 -0.00039 -0.00038 2.02534 A10 2.08521 0.00009 0.00000 0.00083 0.00082 2.08603 A11 2.08689 -0.00001 0.00000 -0.00056 -0.00057 2.08633 A12 2.11524 -0.00002 0.00000 -0.00036 -0.00035 2.11488 A13 2.08106 0.00003 0.00000 0.00092 0.00092 2.08198 A14 2.12544 -0.00014 0.00000 -0.00085 -0.00084 2.12460 A15 2.06502 0.00023 0.00000 0.00370 0.00369 2.06871 A16 2.09271 -0.00008 0.00000 -0.00285 -0.00286 2.08985 A17 2.12508 -0.00014 0.00000 -0.00535 -0.00543 2.11965 A18 2.05329 0.00025 0.00000 0.00217 0.00213 2.05541 A19 2.10437 -0.00010 0.00000 0.00377 0.00370 2.10807 A20 1.98484 -0.00081 0.00000 -0.01137 -0.01140 1.97345 A21 1.87167 0.00012 0.00000 0.00076 0.00069 1.87236 A22 1.91759 0.00050 0.00000 0.00816 0.00817 1.92575 A23 1.91463 0.00004 0.00000 -0.00343 -0.00346 1.91117 A24 1.89389 0.00025 0.00000 0.00182 0.00186 1.89574 A25 2.06494 -0.00029 0.00000 0.00113 0.00141 2.06635 A26 1.93960 0.00035 0.00000 0.00131 0.00132 1.94092 A27 1.87801 -0.00047 0.00000 -0.01944 -0.01945 1.85856 A28 1.93490 -0.00004 0.00000 0.00676 0.00647 1.94137 A29 1.83644 0.00042 0.00000 0.00253 0.00239 1.83882 A30 1.78399 0.00006 0.00000 0.00733 0.00729 1.79129 A31 2.15684 -0.00029 0.00000 -0.00077 -0.00077 2.15607 A32 2.08873 0.00016 0.00000 0.00011 0.00011 2.08884 A33 2.03483 0.00013 0.00000 0.00026 0.00025 2.03508 A34 2.12760 -0.00002 0.00000 -0.00022 -0.00022 2.12738 A35 2.09062 -0.00000 0.00000 -0.00021 -0.00021 2.09041 A36 2.06494 0.00003 0.00000 0.00043 0.00043 2.06538 A37 2.08844 -0.00002 0.00000 0.00031 0.00031 2.08875 A38 2.10794 0.00002 0.00000 0.00008 0.00008 2.10802 A39 2.08678 0.00000 0.00000 -0.00039 -0.00039 2.08639 A40 2.09894 -0.00000 0.00000 -0.00034 -0.00034 2.09859 A41 2.09209 -0.00010 0.00000 -0.00021 -0.00021 2.09188 A42 2.09213 0.00010 0.00000 0.00057 0.00057 2.09270 A43 2.08222 -0.00002 0.00000 0.00026 0.00026 2.08249 A44 2.08988 0.00001 0.00000 -0.00024 -0.00024 2.08964 A45 2.11107 0.00002 0.00000 -0.00003 -0.00003 2.11105 A46 2.13433 -0.00006 0.00000 -0.00026 -0.00026 2.13407 A47 2.07236 0.00003 0.00000 -0.00006 -0.00006 2.07230 A48 2.07649 0.00003 0.00000 0.00033 0.00033 2.07681 A49 2.07729 0.00011 0.00000 0.00066 0.00066 2.07794 A50 2.07834 -0.00015 0.00000 -0.00040 -0.00040 2.07794 A51 2.12756 0.00004 0.00000 -0.00026 -0.00026 2.12730 A52 2.12157 -0.00013 0.00000 -0.00152 -0.00151 2.12006 A53 2.08568 0.00007 0.00000 0.00051 0.00050 2.08618 A54 2.07593 0.00006 0.00000 0.00101 0.00100 2.07693 A55 2.09386 -0.00005 0.00000 0.00007 0.00007 2.09393 A56 2.07885 0.00003 0.00000 -0.00019 -0.00019 2.07866 A57 2.11047 0.00002 0.00000 0.00012 0.00012 2.11059 A58 1.88081 0.00018 0.00000 0.00347 0.00344 1.88425 A59 1.60084 0.00024 0.00000 0.01503 0.01506 1.61590 A60 1.84694 -0.00227 0.00000 -0.07845 -0.07845 1.76848 A61 3.16134 -0.00381 0.00000 -0.09256 -0.09256 3.06878 A62 3.10250 0.00138 0.00000 0.05839 0.05824 3.16074 D1 -3.13479 -0.00006 0.00000 -0.01621 -0.01621 3.13219 D2 -1.06145 -0.00008 0.00000 -0.01626 -0.01626 -1.07770 D3 1.07535 -0.00009 0.00000 -0.01650 -0.01650 1.05885 D4 0.00287 -0.00008 0.00000 0.00465 0.00465 0.00751 D5 3.14151 -0.00009 0.00000 0.00275 0.00275 -3.13893 D6 -3.13656 -0.00009 0.00000 -0.00690 -0.00691 3.13971 D7 0.00512 -0.00008 0.00000 -0.00699 -0.00698 -0.00186 D8 0.00807 -0.00007 0.00000 -0.00494 -0.00494 0.00313 D9 -3.13343 -0.00006 0.00000 -0.00503 -0.00502 -3.13845 D10 3.13770 0.00012 0.00000 0.00830 0.00830 -3.13719 D11 -0.00567 0.00008 0.00000 0.00659 0.00659 0.00092 D12 -0.00669 0.00010 0.00000 0.00650 0.00650 -0.00019 D13 3.13312 0.00006 0.00000 0.00479 0.00479 3.13792 D14 0.00181 -0.00006 0.00000 -0.00333 -0.00332 -0.00151 D15 -3.13307 -0.00002 0.00000 -0.00251 -0.00249 -3.13556 D16 -3.13988 -0.00007 0.00000 -0.00324 -0.00324 3.14007 D17 0.00843 -0.00003 0.00000 -0.00242 -0.00241 0.00602 D18 -3.12216 -0.00001 0.00000 -0.01142 -0.01137 -3.13353 D19 -0.01272 0.00016 0.00000 0.00971 0.00971 -0.00301 D20 0.01262 -0.00005 0.00000 -0.01223 -0.01219 0.00043 D21 3.12206 0.00012 0.00000 0.00890 0.00890 3.13096 D22 -1.01162 -0.00030 0.00000 -0.05295 -0.05295 -1.06457 D23 -3.13148 0.00008 0.00000 -0.04196 -0.04196 3.10974 D24 1.11492 -0.00017 0.00000 -0.05247 -0.05250 1.06242 D25 2.16306 -0.00048 0.00000 -0.07465 -0.07463 2.08843 D26 0.04320 -0.00010 0.00000 -0.06366 -0.06365 -0.02045 D27 -1.99359 -0.00035 0.00000 -0.07418 -0.07419 -2.06777 D28 0.01415 -0.00013 0.00000 -0.00811 -0.00812 0.00603 D29 -3.12671 -0.00017 0.00000 -0.01371 -0.01373 -3.14044 D30 3.12398 0.00003 0.00000 0.01258 0.01264 3.13663 D31 -0.01687 -0.00000 0.00000 0.00698 0.00703 -0.00984 D32 -3.06058 0.00014 0.00000 -0.00727 -0.00735 -3.06793 D33 0.95486 0.00011 0.00000 -0.01973 -0.01972 0.93515 D34 -0.98484 0.00012 0.00000 -0.01857 -0.01853 -1.00337 D35 -0.96483 -0.00022 0.00000 -0.01635 -0.01641 -0.98123 D36 3.05062 -0.00026 0.00000 -0.02881 -0.02877 3.02185 D37 1.11092 -0.00024 0.00000 -0.02765 -0.02759 1.08333 D38 1.08297 -0.00013 0.00000 -0.01139 -0.01147 1.07151 D39 -1.18476 -0.00017 0.00000 -0.02385 -0.02383 -1.20859 D40 -3.12447 -0.00015 0.00000 -0.02269 -0.02265 3.13607 D41 0.96941 0.00010 0.00000 -0.01875 -0.01875 0.95066 D42 -3.13387 -0.00041 0.00000 -0.02637 -0.02638 3.12294 D43 0.49360 -0.00018 0.00000 -0.01547 -0.01546 0.47813 D44 -2.73098 -0.00024 0.00000 -0.02128 -0.02127 -2.75225 D45 2.76348 0.00003 0.00000 -0.00553 -0.00545 2.75803 D46 -0.46110 -0.00003 0.00000 -0.01134 -0.01126 -0.47236 D47 -1.60375 0.00029 0.00000 0.00707 0.00698 -1.59676 D48 1.45486 0.00023 0.00000 0.00126 0.00118 1.45604 D49 -2.37580 -0.00011 0.00000 -0.43100 -0.43069 -2.80649 D50 -0.15239 -0.00028 0.00000 -0.44070 -0.44138 -0.59377 D51 1.86113 0.00045 0.00000 -0.41066 -0.41030 1.45083 D52 3.06041 -0.00008 0.00000 -0.00952 -0.00952 3.05089 D53 -0.08720 -0.00007 0.00000 -0.00984 -0.00984 -0.09704 D54 -0.00056 -0.00002 0.00000 -0.00387 -0.00387 -0.00443 D55 3.13502 -0.00002 0.00000 -0.00420 -0.00420 3.13082 D56 -3.06614 0.00013 0.00000 0.01253 0.01253 -3.05361 D57 0.07952 0.00009 0.00000 0.01017 0.01017 0.08969 D58 -0.00185 0.00005 0.00000 0.00708 0.00708 0.00522 D59 -3.13938 0.00002 0.00000 0.00471 0.00471 -3.13467 D60 0.00323 -0.00003 0.00000 -0.00219 -0.00219 0.00104 D61 3.13748 -0.00001 0.00000 -0.00183 -0.00183 3.13566 D62 -3.13244 -0.00003 0.00000 -0.00186 -0.00186 -3.13431 D63 0.00182 -0.00001 0.00000 -0.00151 -0.00151 0.00031 D64 -0.00356 0.00005 0.00000 0.00541 0.00541 0.00185 D65 3.13078 0.00008 0.00000 0.00811 0.00811 3.13889 D66 -3.13791 0.00003 0.00000 0.00505 0.00505 -3.13285 D67 -0.00357 0.00006 0.00000 0.00776 0.00776 0.00419 D68 0.00122 -0.00002 0.00000 -0.00232 -0.00232 -0.00110 D69 3.13769 -0.00002 0.00000 -0.00314 -0.00314 3.13456 D70 -3.13312 -0.00005 0.00000 -0.00502 -0.00502 -3.13814 D71 0.00336 -0.00005 0.00000 -0.00584 -0.00584 -0.00248 D72 -3.12093 -0.00013 0.00000 -0.01939 -0.01939 -3.14032 D73 0.02143 -0.00010 0.00000 -0.01877 -0.01877 0.00266 D74 0.01344 -0.00010 0.00000 -0.01670 -0.01670 -0.00326 D75 -3.12739 -0.00007 0.00000 -0.01609 -0.01608 3.13971 D76 0.00152 -0.00003 0.00000 -0.00409 -0.00409 -0.00256 D77 3.13904 0.00000 0.00000 -0.00172 -0.00172 3.13732 D78 -3.13489 -0.00004 0.00000 -0.00327 -0.00326 -3.13815 D79 0.00263 -0.00000 0.00000 -0.00090 -0.00090 0.00174 D80 -2.15784 0.00015 0.00000 0.02138 0.02136 -2.13647 D81 -0.00466 0.00000 0.00000 0.00015 0.00016 -0.00451 D82 3.13874 0.00005 0.00000 0.00189 0.00189 3.14064 D83 3.13619 0.00004 0.00000 0.00572 0.00574 -3.14125 D84 -0.00358 0.00008 0.00000 0.00746 0.00747 0.00389 Item Value Threshold Converged? Maximum Force 0.003815 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.460875 0.001800 NO RMS Displacement 0.076011 0.001200 NO Predicted change in Energy=-7.743749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.008436 -1.015213 -0.688534 2 8 0 -6.316365 -0.267549 0.315023 3 6 0 -4.978552 -0.035137 0.138888 4 6 0 -4.235595 -0.474299 -0.968212 5 6 0 -2.870178 -0.176413 -1.044975 6 6 0 -2.217851 0.554214 -0.042976 7 6 0 -0.737802 0.882776 -0.137871 8 6 0 0.142952 -0.350882 -0.185276 9 6 0 1.591509 -0.170139 -0.182563 10 6 0 2.242903 0.952033 0.403009 11 6 0 3.622692 1.038862 0.480027 12 6 0 4.416341 -0.004597 -0.032518 13 6 0 3.811676 -1.131319 -0.623235 14 6 0 2.432083 -1.201223 -0.692615 15 1 0 1.969617 -2.074106 -1.154678 16 1 0 4.432776 -1.929341 -1.022319 17 7 0 5.842662 0.082664 0.042063 18 8 0 6.530614 -0.848622 -0.417375 19 8 0 6.360746 1.087013 0.565883 20 1 0 4.101457 1.906922 0.926178 21 1 0 1.650682 1.774187 0.799803 22 1 0 -0.171339 -1.032915 -0.986933 23 1 0 -0.479203 1.485253 0.746657 24 6 0 -2.981364 0.988094 1.052297 25 6 0 -4.342342 0.699614 1.151110 26 1 0 -4.926501 1.040135 2.005880 27 1 0 -2.502698 1.560239 1.848659 28 1 0 -2.310277 -0.520593 -1.914760 29 1 0 -4.701819 -1.042831 -1.769172 30 1 0 -8.043947 -1.087274 -0.343690 31 1 0 -6.978635 -0.498077 -1.658650 32 1 0 -6.584654 -2.024436 -0.793840 33 8 0 -0.472254 1.691478 -1.325576 34 1 0 -1.050477 2.466284 -1.294238 35 1 0 -0.122468 -1.038383 0.895779 36 8 0 -0.496343 -1.727223 2.005260 37 1 0 0.258911 -2.318056 2.125321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430067 0.000000 3 C 2.401167 1.369226 0.000000 4 C 2.838918 2.453373 1.403751 0.000000 5 C 4.237431 3.705956 2.422134 1.399641 0.000000 6 C 5.082278 4.195387 2.828760 2.446465 1.401196 7 C 6.574682 5.713906 4.347772 3.842613 2.547890 8 C 7.199789 6.479199 5.141458 4.449708 3.138228 9 C 8.656166 7.924112 6.579306 5.887691 4.544276 10 C 9.520966 8.646166 7.293400 6.773891 5.432646 11 C 10.890621 10.025905 8.674748 8.132633 6.779371 12 C 11.488134 10.741550 9.396507 8.715053 7.358529 13 C 10.820932 10.208019 8.891039 8.081415 6.762905 14 C 9.442352 8.855643 7.547759 6.712847 5.411872 15 H 9.052292 8.607042 7.355799 6.410836 5.199701 16 H 11.482525 10.958744 9.670032 8.789809 7.510420 17 N 12.918585 12.167132 10.822289 10.144069 8.784210 18 O 13.542790 12.880951 11.551281 10.786788 9.445667 19 O 13.591466 12.751741 11.402686 10.820055 9.455214 20 H 11.600685 10.659871 9.318691 8.874986 7.538529 21 H 9.218255 8.238782 6.903421 6.544450 5.257967 22 H 6.843628 6.327892 5.037096 4.102509 2.832083 23 H 7.137435 6.109916 4.788017 4.570678 3.418748 24 C 4.822970 3.639017 2.422825 2.791799 2.401455 25 C 3.665103 2.351852 1.403288 2.425075 2.785225 26 H 3.977282 2.549657 2.155129 3.408238 3.875071 27 H 5.776848 4.498544 3.405642 3.882916 3.394719 28 H 4.880673 4.591808 3.401886 2.145914 1.090172 29 H 2.547356 2.748034 2.175482 1.087259 2.151756 30 H 1.093798 2.022472 3.276663 3.907597 5.299940 31 H 1.099747 2.094549 2.728697 2.828699 4.166472 32 H 1.099642 2.094806 2.721554 2.819824 4.156392 33 O 7.103075 6.378321 5.043073 4.356723 3.052506 34 H 6.927119 6.147613 4.872447 4.347218 3.218275 35 H 7.065914 6.268638 5.016069 4.550876 3.472668 36 O 7.083138 6.233795 5.141663 4.938963 4.164617 37 H 7.901234 7.121517 6.048856 5.759337 4.942530 6 7 8 9 10 6 C 0.000000 7 C 1.519046 0.000000 8 C 2.532359 1.516539 0.000000 9 C 3.880129 2.556623 1.459792 0.000000 10 C 4.500610 3.030173 2.540366 1.423545 0.000000 11 C 5.883906 4.406821 3.805601 2.454875 1.384662 12 C 6.657694 5.231035 4.290117 2.833654 2.414262 13 C 6.287521 4.998992 3.776298 2.459106 2.802603 14 C 5.012532 3.833923 2.494112 1.424728 2.423364 15 H 5.067430 4.136082 2.691830 2.170959 3.414468 16 H 7.166450 5.951902 4.647017 3.445690 3.889656 17 N 8.074743 6.631370 5.720694 4.264583 3.720800 18 O 8.868132 7.477014 6.411227 4.991015 4.722272 19 O 8.616665 7.136272 6.425943 4.988610 4.123273 20 H 6.534733 5.059596 4.690712 3.441414 2.154007 21 H 4.142965 2.716377 2.785597 2.179208 1.088167 22 H 2.756492 2.170636 1.098455 2.121091 3.420603 23 H 2.124441 1.101018 2.151039 2.809203 2.795045 24 C 1.403861 2.541881 3.617429 4.876223 5.264583 25 C 2.441402 3.832457 4.796596 6.143757 6.632407 26 H 3.430848 4.708039 5.695213 6.981298 7.346926 27 H 2.161366 2.742282 3.845613 4.886983 4.998054 28 H 2.160400 2.756711 3.006368 4.283370 5.317154 29 H 3.420586 4.699206 5.143863 6.548656 7.544999 30 H 6.060389 7.569888 8.221477 9.680347 10.513592 31 H 5.136418 6.570200 7.273892 8.702514 9.559813 32 H 5.126617 6.562610 6.959297 8.406053 9.392421 33 O 2.446537 1.461218 2.418677 3.005198 3.302554 34 H 2.566015 1.985560 3.254304 3.894437 4.002493 35 H 2.794326 2.266698 1.308351 2.203267 3.130424 36 O 3.516222 3.385766 2.664856 3.401501 4.153203 37 H 4.368729 4.044849 3.036787 3.422820 4.194767 11 12 13 14 15 11 C 0.000000 12 C 1.407618 0.000000 13 C 2.441841 1.408570 0.000000 14 C 2.794748 2.409340 1.383104 0.000000 15 H 3.885291 3.395374 2.136459 1.090551 0.000000 16 H 3.423961 2.164397 1.087139 2.154445 2.470957 17 N 2.456501 1.430933 2.457902 3.717549 4.591767 18 O 3.581053 2.308818 2.741335 4.122868 4.779970 19 O 2.739824 2.308768 3.582284 4.717439 5.677589 20 H 1.087105 2.161517 3.422801 3.881735 4.972252 21 H 2.128798 3.392005 3.890617 3.419205 4.327941 22 H 4.564964 4.797411 4.000796 2.625406 2.386611 23 H 4.134719 5.176207 5.209098 4.214765 4.720258 24 C 6.628998 7.542433 7.310589 6.094525 6.225755 25 C 8.000450 8.866308 8.543339 7.273606 7.269870 26 H 8.684292 9.619524 9.379937 8.151952 8.200249 27 H 6.298046 7.338981 7.295620 6.199662 6.498469 28 H 6.585364 7.004033 6.286441 4.944378 4.616127 29 H 8.870728 9.339954 8.590728 7.216413 6.778584 30 H 11.887364 12.511107 11.859000 10.482459 10.094702 31 H 10.923564 11.520995 10.858357 9.486267 9.099950 32 H 10.732960 11.210765 10.436017 9.054804 8.562022 33 O 4.522686 5.333576 5.178178 4.147714 4.491277 34 H 5.198466 6.130521 6.085518 5.093209 5.454869 35 H 4.302791 4.746707 4.218238 3.012514 3.107075 36 O 5.190762 5.590568 5.081646 4.016327 4.023245 37 H 5.029007 5.224231 4.645971 3.729712 3.707346 16 17 18 19 20 16 H 0.000000 17 N 2.677471 0.000000 18 O 2.436151 1.245654 0.000000 19 O 3.916357 1.245599 2.177691 0.000000 20 H 4.315475 2.672335 3.911389 2.430319 0.000000 21 H 4.977579 4.583461 5.672247 4.765672 2.457618 22 H 4.690705 6.202545 6.728635 7.040843 5.528058 23 H 6.238291 6.513808 7.479270 6.853917 4.603530 24 C 8.233161 8.927699 9.798530 9.355287 7.143284 25 C 9.414771 10.263768 11.094068 10.726074 8.532640 26 H 10.275401 10.988549 11.861916 11.378829 9.133516 27 H 8.277710 8.665567 9.619680 8.968283 6.677277 28 H 6.946207 8.406159 8.972799 9.161039 7.421193 29 H 9.207851 10.757946 11.315150 11.505176 9.667659 30 H 12.523508 13.941144 14.576701 14.596234 12.573330 31 H 11.518409 12.946635 13.570684 13.616173 11.629008 32 H 11.020209 12.632371 13.173250 13.383324 11.515512 33 O 6.104230 6.658595 7.504472 7.115679 5.102514 34 H 7.032889 7.415033 8.320482 7.764577 5.637868 35 H 5.022266 6.129303 6.784090 6.830681 5.149494 36 O 5.788204 6.878432 7.484599 7.550590 5.959128 37 H 5.242127 6.425084 6.925229 7.159521 5.835542 21 22 23 24 25 21 H 0.000000 22 H 3.793680 0.000000 23 H 2.150051 3.072667 0.000000 24 C 4.705055 4.017359 2.569317 0.000000 25 C 6.098727 4.997014 3.962910 1.394721 0.000000 26 H 6.727020 5.988826 4.643515 2.166931 1.089876 27 H 4.289107 4.494471 2.305333 1.091175 2.147450 28 H 5.322036 2.387130 3.802550 3.395573 3.875274 29 H 7.408745 4.597526 5.527304 3.878829 3.419560 30 H 10.172580 7.899030 8.064248 5.646741 4.373703 31 H 9.255933 6.861234 7.208448 5.053328 4.034756 32 H 9.208149 6.492380 7.208854 5.046510 4.028802 33 O 3.005152 2.761801 2.082482 3.527699 4.700569 34 H 3.487157 3.621010 2.335387 3.379290 4.465113 35 H 3.326232 1.883354 2.553083 3.507762 4.570905 36 O 4.280504 3.088837 3.450271 3.802159 4.627183 37 H 4.521115 3.394529 4.112260 4.751988 5.588108 26 27 28 29 30 26 H 0.000000 27 H 2.483959 0.000000 28 H 4.965070 4.304673 0.000000 29 H 4.317436 4.969991 2.452223 0.000000 30 H 4.445764 6.520825 5.971964 3.633703 0.000000 31 H 4.472822 6.047471 4.675432 2.343686 1.791972 32 H 4.469844 6.041115 4.667794 2.336640 1.791772 33 O 5.600283 3.770371 2.935767 5.055932 8.125029 34 H 5.286611 3.578780 3.300543 5.086429 7.901896 35 H 5.350823 3.650522 3.599131 5.298343 8.018012 36 O 5.223463 3.854529 4.484737 5.692167 7.930537 37 H 6.179014 4.769088 5.114083 6.434447 8.749188 31 32 33 34 35 31 H 0.000000 32 H 1.798024 0.000000 33 O 6.872997 7.173019 0.000000 34 H 6.638020 7.144515 0.967289 0.000000 35 H 7.336489 6.751812 3.536794 4.235572 0.000000 36 O 7.546864 6.707520 4.773109 5.364630 1.358394 37 H 8.367367 7.445944 5.340380 6.024765 1.815155 36 37 36 O 0.000000 37 H 0.966389 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988908 -0.971646 -0.498521 2 8 0 -6.276448 -0.092921 0.376314 3 6 0 -4.935637 0.083472 0.162090 4 6 0 -4.208189 -0.534476 -0.867219 5 6 0 -2.837908 -0.278725 -0.993367 6 6 0 -2.165516 0.583709 -0.117326 7 6 0 -0.680162 0.864743 -0.266482 8 6 0 0.176817 -0.378691 -0.127392 9 6 0 1.628517 -0.228147 -0.157345 10 6 0 2.304712 0.957420 0.247218 11 6 0 3.686358 1.027898 0.305313 12 6 0 4.456872 -0.097100 -0.044080 13 6 0 3.827278 -1.288867 -0.453191 14 6 0 2.446196 -1.341458 -0.506330 15 1 0 1.964388 -2.265528 -0.827668 16 1 0 4.430637 -2.150612 -0.727463 17 7 0 5.885034 -0.027480 0.011382 18 8 0 6.552328 -1.031445 -0.302351 19 8 0 6.425326 1.034841 0.373423 20 1 0 4.184270 1.944447 0.611611 21 1 0 1.730668 1.842090 0.515433 22 1 0 -0.155410 -1.169086 -0.814054 23 1 0 -0.404590 1.590312 0.514447 24 6 0 -2.913690 1.195032 0.901174 25 6 0 -4.279215 0.951861 1.047656 26 1 0 -4.851370 1.430609 1.842179 27 1 0 -2.419230 1.872817 1.598871 28 1 0 -2.290172 -0.762910 -1.802084 29 1 0 -4.690171 -1.209640 -1.570056 30 1 0 -8.023373 -0.969724 -0.143171 31 1 0 -6.955542 -0.609779 -1.536491 32 1 0 -6.584941 -1.993221 -0.449461 33 8 0 -0.406978 1.476748 -1.564934 34 1 0 -0.970254 2.258426 -1.650658 35 1 0 -0.094630 -0.887274 1.047104 36 8 0 -0.474356 -1.390699 2.250269 37 1 0 0.270357 -1.970911 2.456822 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0582856 0.0962573 0.0951396 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.3819544914 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.23D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 -0.002398 0.001027 0.001060 Ang= -0.32 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25966092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1342. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1862 1510. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 2410 1634. Error on total polarization charges = 0.02682 SCF Done: E(RB3LYP) = -1012.24768106 A.U. after 16 cycles NFock= 16 Conv=0.70D-08 -V/T= 2.0062 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 0.000011060 0.000061771 0.000006603 2 8 -0.000153196 -0.000178399 0.000076585 3 6 0.000099480 0.000093370 -0.000142706 4 6 -0.000102181 0.000007810 0.000072280 5 6 -0.000002558 0.000436135 -0.000004841 6 6 -0.000053826 -0.000327326 -0.000148700 7 6 -0.000033867 -0.000312441 0.000365522 8 6 0.001202310 -0.000308353 0.000023004 9 6 -0.000251277 -0.000142135 0.000063932 10 6 0.000175920 0.000179732 0.000070567 11 6 -0.000135565 0.000008407 0.000025702 12 6 0.000272639 0.000038158 0.000068049 13 6 -0.000214136 -0.000070103 -0.000135840 14 6 0.000300124 -0.000012425 -0.000158210 15 1 0.000005384 -0.000031958 -0.000012016 16 1 0.000000605 -0.000015440 0.000014524 17 7 -0.000373528 -0.000004687 -0.000057923 18 8 0.000085203 -0.000072043 -0.000049382 19 8 0.000158900 0.000127138 0.000050777 20 1 -0.000012337 -0.000022649 0.000053103 21 1 -0.000007157 -0.000011504 -0.000004124 22 1 0.000031171 -0.000175901 0.000166118 23 1 0.000018904 0.000305750 -0.000017405 24 6 -0.000085611 0.000053975 -0.000078905 25 6 0.000086708 0.000002212 -0.000044308 26 1 -0.000015097 0.000009586 0.000005280 27 1 -0.000044679 0.000144544 -0.000078688 28 1 -0.000148058 0.000029686 -0.000000186 29 1 0.000003683 0.000022584 -0.000027434 30 1 -0.000013535 0.000017827 -0.000020540 31 1 0.000024109 -0.000024036 -0.000013850 32 1 -0.000024999 -0.000020166 0.000023569 33 8 0.000278003 -0.000091853 0.000129641 34 1 -0.000152681 -0.000190185 0.000076033 35 1 -0.002946050 0.001265675 0.000304482 36 8 0.001764279 0.000161689 -0.001739762 37 1 0.000251855 -0.000954447 0.001139046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002946050 RMS 0.000445989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002742778 RMS 0.000339377 Search for a saddle point. Step number 95 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 94 95 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06015 -0.00014 0.00164 0.00223 0.00380 Eigenvalues --- 0.00403 0.00607 0.00687 0.01365 0.01462 Eigenvalues --- 0.01696 0.01706 0.01765 0.01801 0.01837 Eigenvalues --- 0.01994 0.02032 0.02090 0.02152 0.02295 Eigenvalues --- 0.02306 0.02397 0.02442 0.02583 0.02744 Eigenvalues --- 0.02796 0.02810 0.02866 0.03216 0.04304 Eigenvalues --- 0.04748 0.05299 0.05503 0.06434 0.06900 Eigenvalues --- 0.07651 0.07843 0.08309 0.08406 0.09557 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11414 Eigenvalues --- 0.11740 0.11768 0.12373 0.12460 0.12557 Eigenvalues --- 0.12879 0.15332 0.16138 0.17129 0.17323 Eigenvalues --- 0.17841 0.18082 0.18204 0.18418 0.18850 Eigenvalues --- 0.19432 0.19826 0.21141 0.21788 0.21916 Eigenvalues --- 0.22199 0.24233 0.25591 0.27993 0.29328 Eigenvalues --- 0.32079 0.32684 0.33004 0.33155 0.33922 Eigenvalues --- 0.34092 0.34292 0.34549 0.35489 0.35681 Eigenvalues --- 0.35738 0.35853 0.36105 0.36483 0.36519 Eigenvalues --- 0.36713 0.36785 0.37435 0.39415 0.40385 Eigenvalues --- 0.41148 0.41963 0.44202 0.44869 0.45249 Eigenvalues --- 0.45912 0.46426 0.49085 0.49880 0.50385 Eigenvalues --- 0.51797 0.52327 0.52368 0.52583 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82169 -0.52482 0.05925 0.05812 0.05693 A30 D36 D44 R16 R17 1 0.05588 0.05442 0.05197 -0.04938 0.04834 RFO step: Lambda0=4.628336273D-07 Lambda=-3.65810366D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06148001 RMS(Int)= 0.02945407 Iteration 2 RMS(Cart)= 0.02496391 RMS(Int)= 0.00464223 Iteration 3 RMS(Cart)= 0.00450393 RMS(Int)= 0.00009388 Iteration 4 RMS(Cart)= 0.00009009 RMS(Int)= 0.00001696 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 -0.00002 0.00000 0.00005 0.00005 2.70248 R2 2.06698 0.00001 0.00000 -0.00000 -0.00000 2.06698 R3 2.07822 -0.00000 0.00000 -0.00011 -0.00011 2.07811 R4 2.07802 0.00001 0.00000 0.00004 0.00004 2.07807 R5 2.58746 0.00019 0.00000 -0.00004 -0.00004 2.58742 R6 2.65271 -0.00011 0.00000 -0.00017 -0.00017 2.65254 R7 2.65183 -0.00002 0.00000 -0.00004 -0.00004 2.65179 R8 2.64494 0.00011 0.00000 0.00015 0.00015 2.64509 R9 2.05462 0.00001 0.00000 0.00005 0.00005 2.05467 R10 2.64788 -0.00005 0.00000 0.00002 0.00003 2.64790 R11 2.06013 -0.00008 0.00000 -0.00019 -0.00019 2.05993 R12 2.87058 0.00032 0.00000 0.00076 0.00076 2.87134 R13 2.65291 0.00002 0.00000 0.00037 0.00037 2.65329 R14 2.86584 0.00020 0.00000 0.00065 0.00065 2.86649 R15 2.08062 0.00012 0.00000 0.00063 0.00063 2.08126 R16 2.76130 -0.00031 0.00000 0.00211 0.00211 2.76341 R17 2.75861 0.00000 0.00000 0.00047 0.00047 2.75907 R18 2.07578 -0.00002 0.00000 -0.00027 -0.00027 2.07551 R19 2.47243 -0.00030 0.00000 -0.00058 -0.00058 2.47184 R20 2.69011 0.00018 0.00000 0.00020 0.00020 2.69031 R21 2.69235 0.00020 0.00000 -0.00063 -0.00063 2.69172 R22 2.61663 -0.00008 0.00000 -0.00024 -0.00024 2.61639 R23 2.05634 -0.00001 0.00000 0.00016 0.00016 2.05650 R24 2.66001 0.00007 0.00000 0.00018 0.00018 2.66020 R25 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 R26 2.66181 0.00014 0.00000 -0.00018 -0.00018 2.66163 R27 2.70407 -0.00013 0.00000 0.00031 0.00031 2.70438 R28 2.61369 -0.00014 0.00000 0.00030 0.00030 2.61399 R29 2.05440 0.00001 0.00000 0.00002 0.00002 2.05442 R30 2.06084 0.00003 0.00000 0.00001 0.00001 2.06085 R31 2.35395 0.00012 0.00000 -0.00017 -0.00017 2.35378 R32 2.35384 0.00019 0.00000 -0.00007 -0.00007 2.35377 R33 3.93532 0.00003 0.00000 -0.00123 -0.00124 3.93408 R34 2.63564 -0.00002 0.00000 -0.00014 -0.00014 2.63550 R35 2.06202 -0.00000 0.00000 0.00001 0.00001 2.06203 R36 2.05957 0.00001 0.00000 0.00000 0.00000 2.05957 R37 1.82791 -0.00006 0.00000 -0.00006 -0.00006 1.82785 R38 2.56699 -0.00064 0.00000 -0.00169 -0.00169 2.56530 R39 1.82621 0.00092 0.00000 0.00090 0.00090 1.82711 A1 1.84560 0.00000 0.00000 0.00001 0.00001 1.84561 A2 1.93915 0.00003 0.00000 0.00018 0.00018 1.93933 A3 1.93963 -0.00001 0.00000 -0.00024 -0.00024 1.93939 A4 1.91213 -0.00000 0.00000 -0.00009 -0.00009 1.91204 A5 1.91195 -0.00002 0.00000 0.00002 0.00002 1.91197 A6 1.91415 -0.00000 0.00000 0.00012 0.00012 1.91427 A7 2.06157 0.00004 0.00000 0.00000 0.00000 2.06157 A8 2.17180 0.00007 0.00000 0.00023 0.00023 2.17203 A9 2.02534 0.00003 0.00000 0.00016 0.00016 2.02551 A10 2.08603 -0.00010 0.00000 -0.00039 -0.00039 2.08564 A11 2.08633 0.00003 0.00000 0.00031 0.00031 2.08663 A12 2.11488 -0.00000 0.00000 0.00022 0.00022 2.11510 A13 2.08198 -0.00003 0.00000 -0.00053 -0.00053 2.08145 A14 2.12460 0.00009 0.00000 0.00032 0.00032 2.12492 A15 2.06871 -0.00016 0.00000 -0.00156 -0.00156 2.06716 A16 2.08985 0.00007 0.00000 0.00124 0.00124 2.09109 A17 2.11965 0.00038 0.00000 0.00278 0.00276 2.12241 A18 2.05541 -0.00018 0.00000 -0.00090 -0.00091 2.05450 A19 2.10807 -0.00020 0.00000 -0.00197 -0.00199 2.10608 A20 1.97345 0.00109 0.00000 0.00356 0.00356 1.97701 A21 1.87236 -0.00026 0.00000 0.00033 0.00032 1.87268 A22 1.92575 -0.00038 0.00000 -0.00357 -0.00357 1.92218 A23 1.91117 -0.00002 0.00000 0.00134 0.00134 1.91251 A24 1.89574 -0.00060 0.00000 0.00061 0.00061 1.89636 A25 2.06635 -0.00044 0.00000 -0.00158 -0.00150 2.06485 A26 1.94092 0.00003 0.00000 0.00143 0.00140 1.94232 A27 1.85856 0.00049 0.00000 0.00226 0.00225 1.86081 A28 1.94137 0.00019 0.00000 -0.00106 -0.00110 1.94027 A29 1.83882 -0.00001 0.00000 -0.00306 -0.00307 1.83575 A30 1.79129 -0.00021 0.00000 0.00255 0.00254 1.79383 A31 2.15607 -0.00006 0.00000 -0.00278 -0.00278 2.15329 A32 2.08884 0.00013 0.00000 0.00254 0.00254 2.09138 A33 2.03508 -0.00006 0.00000 0.00029 0.00029 2.03537 A34 2.12738 0.00001 0.00000 0.00005 0.00005 2.12742 A35 2.09041 -0.00002 0.00000 -0.00069 -0.00069 2.08973 A36 2.06538 0.00001 0.00000 0.00065 0.00065 2.06602 A37 2.08875 0.00002 0.00000 -0.00032 -0.00032 2.08842 A38 2.10802 -0.00002 0.00000 0.00015 0.00015 2.10818 A39 2.08639 0.00000 0.00000 0.00018 0.00018 2.08657 A40 2.09859 -0.00002 0.00000 0.00024 0.00024 2.09883 A41 2.09188 0.00005 0.00000 0.00004 0.00005 2.09193 A42 2.09270 -0.00003 0.00000 -0.00028 -0.00028 2.09242 A43 2.08249 0.00003 0.00000 -0.00001 -0.00001 2.08247 A44 2.08964 -0.00001 0.00000 -0.00000 -0.00000 2.08963 A45 2.11105 -0.00002 0.00000 0.00001 0.00001 2.11106 A46 2.13407 0.00002 0.00000 -0.00023 -0.00023 2.13384 A47 2.07230 0.00001 0.00000 0.00024 0.00024 2.07254 A48 2.07681 -0.00003 0.00000 -0.00001 -0.00001 2.07680 A49 2.07794 -0.00003 0.00000 -0.00021 -0.00021 2.07773 A50 2.07794 0.00012 0.00000 0.00022 0.00022 2.07816 A51 2.12730 -0.00009 0.00000 -0.00001 -0.00001 2.12730 A52 2.12006 0.00010 0.00000 0.00065 0.00065 2.12071 A53 2.08618 -0.00004 0.00000 -0.00024 -0.00024 2.08594 A54 2.07693 -0.00005 0.00000 -0.00041 -0.00041 2.07653 A55 2.09393 0.00005 0.00000 -0.00000 -0.00000 2.09393 A56 2.07866 -0.00003 0.00000 0.00010 0.00010 2.07876 A57 2.11059 -0.00002 0.00000 -0.00010 -0.00010 2.11049 A58 1.88425 -0.00016 0.00000 -0.00189 -0.00193 1.88232 A59 1.61590 -0.00012 0.00000 0.00723 0.00727 1.62317 A60 1.76848 0.00218 0.00000 0.03255 0.03255 1.80103 A61 3.06878 0.00274 0.00000 0.03276 0.03274 3.10152 A62 3.16074 -0.00175 0.00000 -0.02801 -0.02804 3.13270 D1 3.13219 0.00006 0.00000 0.00844 0.00844 3.14062 D2 -1.07770 0.00007 0.00000 0.00843 0.00843 -1.06928 D3 1.05885 0.00008 0.00000 0.00853 0.00853 1.06738 D4 0.00751 0.00007 0.00000 -0.00558 -0.00558 0.00194 D5 -3.13893 0.00006 0.00000 -0.00473 -0.00473 3.13953 D6 3.13971 0.00004 0.00000 0.00266 0.00266 -3.14081 D7 -0.00186 0.00005 0.00000 0.00273 0.00273 0.00087 D8 0.00313 0.00004 0.00000 0.00178 0.00178 0.00491 D9 -3.13845 0.00006 0.00000 0.00186 0.00186 -3.13659 D10 -3.13719 -0.00006 0.00000 -0.00273 -0.00273 -3.13991 D11 0.00092 -0.00006 0.00000 -0.00240 -0.00240 -0.00148 D12 -0.00019 -0.00007 0.00000 -0.00192 -0.00192 -0.00211 D13 3.13792 -0.00007 0.00000 -0.00159 -0.00159 3.13633 D14 -0.00151 0.00006 0.00000 0.00089 0.00089 -0.00061 D15 -3.13556 0.00003 0.00000 0.00106 0.00106 -3.13449 D16 3.14007 0.00005 0.00000 0.00082 0.00082 3.14089 D17 0.00602 0.00002 0.00000 0.00098 0.00099 0.00701 D18 -3.13353 0.00005 0.00000 0.00692 0.00693 -3.12660 D19 -0.00301 -0.00015 0.00000 -0.00333 -0.00333 -0.00633 D20 0.00043 0.00008 0.00000 0.00674 0.00675 0.00718 D21 3.13096 -0.00012 0.00000 -0.00351 -0.00351 3.12745 D22 -1.06457 0.00017 0.00000 0.02091 0.02091 -1.04365 D23 3.10974 -0.00030 0.00000 0.01681 0.01681 3.12655 D24 1.06242 -0.00012 0.00000 0.02158 0.02158 1.08400 D25 2.08843 0.00037 0.00000 0.03146 0.03146 2.11989 D26 -0.02045 -0.00009 0.00000 0.02736 0.02736 0.00691 D27 -2.06777 0.00008 0.00000 0.03213 0.03213 -2.03564 D28 0.00603 0.00012 0.00000 0.00318 0.00318 0.00921 D29 -3.14044 0.00018 0.00000 0.00518 0.00517 -3.13527 D30 3.13663 -0.00007 0.00000 -0.00696 -0.00695 3.12968 D31 -0.00984 -0.00001 0.00000 -0.00497 -0.00496 -0.01479 D32 -3.06793 -0.00031 0.00000 -0.03954 -0.03955 -3.10749 D33 0.93515 -0.00020 0.00000 -0.03790 -0.03791 0.89724 D34 -1.00337 -0.00022 0.00000 -0.04275 -0.04274 -1.04611 D35 -0.98123 0.00005 0.00000 -0.03588 -0.03589 -1.01712 D36 3.02185 0.00016 0.00000 -0.03424 -0.03424 2.98761 D37 1.08333 0.00014 0.00000 -0.03909 -0.03908 1.04425 D38 1.07151 -0.00012 0.00000 -0.03782 -0.03783 1.03368 D39 -1.20859 -0.00001 0.00000 -0.03618 -0.03618 -1.24477 D40 3.13607 -0.00003 0.00000 -0.04103 -0.04102 3.09505 D41 0.95066 -0.00048 0.00000 -0.02510 -0.02509 0.92557 D42 3.12294 0.00022 0.00000 -0.02258 -0.02258 3.10036 D43 0.47813 0.00020 0.00000 0.03775 0.03776 0.51589 D44 -2.75225 0.00029 0.00000 0.03847 0.03848 -2.71377 D45 2.75803 0.00002 0.00000 0.03724 0.03725 2.79528 D46 -0.47236 0.00011 0.00000 0.03796 0.03797 -0.43439 D47 -1.59676 -0.00015 0.00000 0.03815 0.03813 -1.55863 D48 1.45604 -0.00006 0.00000 0.03887 0.03885 1.49489 D49 -2.80649 0.00034 0.00000 0.43121 0.43134 -2.37515 D50 -0.59377 0.00020 0.00000 0.43228 0.43214 -0.16163 D51 1.45083 -0.00031 0.00000 0.42188 0.42190 1.87273 D52 3.05089 0.00009 0.00000 0.00128 0.00128 3.05216 D53 -0.09704 0.00007 0.00000 0.00304 0.00304 -0.09400 D54 -0.00443 -0.00001 0.00000 0.00046 0.00046 -0.00397 D55 3.13082 -0.00002 0.00000 0.00223 0.00223 3.13305 D56 -3.05361 -0.00010 0.00000 -0.00221 -0.00221 -3.05581 D57 0.08969 -0.00007 0.00000 -0.00098 -0.00098 0.08870 D58 0.00522 -0.00002 0.00000 -0.00170 -0.00170 0.00352 D59 -3.13467 0.00001 0.00000 -0.00048 -0.00048 -3.13515 D60 0.00104 0.00004 0.00000 0.00124 0.00124 0.00228 D61 3.13566 0.00001 0.00000 0.00261 0.00261 3.13827 D62 -3.13431 0.00005 0.00000 -0.00050 -0.00050 -3.13481 D63 0.00031 0.00002 0.00000 0.00088 0.00088 0.00119 D64 0.00185 -0.00004 0.00000 -0.00179 -0.00179 0.00006 D65 3.13889 -0.00007 0.00000 -0.00212 -0.00212 3.13677 D66 -3.13285 -0.00001 0.00000 -0.00315 -0.00315 -3.13600 D67 0.00419 -0.00004 0.00000 -0.00348 -0.00348 0.00070 D68 -0.00110 0.00001 0.00000 0.00060 0.00060 -0.00051 D69 3.13456 0.00001 0.00000 -0.00007 -0.00007 3.13449 D70 -3.13814 0.00004 0.00000 0.00093 0.00093 -3.13721 D71 -0.00248 0.00004 0.00000 0.00026 0.00026 -0.00221 D72 -3.14032 0.00002 0.00000 -0.00087 -0.00087 -3.14119 D73 0.00266 -0.00001 0.00000 -0.00097 -0.00097 0.00169 D74 -0.00326 -0.00000 0.00000 -0.00120 -0.00120 -0.00446 D75 3.13971 -0.00004 0.00000 -0.00130 -0.00130 3.13841 D76 -0.00256 0.00002 0.00000 0.00119 0.00119 -0.00138 D77 3.13732 -0.00002 0.00000 -0.00004 -0.00004 3.13729 D78 -3.13815 0.00002 0.00000 0.00186 0.00186 -3.13629 D79 0.00174 -0.00002 0.00000 0.00064 0.00064 0.00237 D80 -2.13647 0.00011 0.00000 0.01961 0.01961 -2.11686 D81 -0.00451 -0.00002 0.00000 -0.00061 -0.00061 -0.00511 D82 3.14064 -0.00002 0.00000 -0.00095 -0.00095 3.13969 D83 -3.14125 -0.00008 0.00000 -0.00260 -0.00259 3.13934 D84 0.00389 -0.00007 0.00000 -0.00293 -0.00293 0.00096 Item Value Threshold Converged? Maximum Force 0.002743 0.000450 NO RMS Force 0.000339 0.000300 NO Maximum Displacement 0.517837 0.001800 NO RMS Displacement 0.079395 0.001200 NO Predicted change in Energy=-2.452728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.017906 -0.998089 -0.752640 2 8 0 -6.339855 -0.250588 0.260600 3 6 0 -4.997284 -0.028558 0.109180 4 6 0 -4.234899 -0.483594 -0.978009 5 6 0 -2.865554 -0.198033 -1.028695 6 6 0 -2.227369 0.534899 -0.019280 7 6 0 -0.744545 0.859491 -0.087105 8 6 0 0.137069 -0.373673 -0.141825 9 6 0 1.585185 -0.188979 -0.165512 10 6 0 2.243545 0.917913 0.441227 11 6 0 3.624097 1.010253 0.491119 12 6 0 4.411389 -0.011404 -0.072838 13 6 0 3.799693 -1.122552 -0.685188 14 6 0 2.419126 -1.198806 -0.725596 15 1 0 1.951073 -2.059493 -1.204615 16 1 0 4.415941 -1.903379 -1.123876 17 7 0 5.838722 0.082547 -0.028932 18 8 0 6.520595 -0.829833 -0.532960 19 8 0 6.363599 1.073453 0.513312 20 1 0 4.108177 1.865291 0.956280 21 1 0 1.655275 1.722581 0.877963 22 1 0 -0.188063 -1.061423 -0.934021 23 1 0 -0.497377 1.450417 0.808827 24 6 0 -3.011158 0.987236 1.054241 25 6 0 -4.376334 0.711481 1.126984 26 1 0 -4.975378 1.065863 1.965669 27 1 0 -2.545416 1.565859 1.853584 28 1 0 -2.292274 -0.554439 -1.884601 29 1 0 -4.688730 -1.055173 -1.783938 30 1 0 -8.062124 -1.053604 -0.431833 31 1 0 -6.958519 -0.490199 -1.726208 32 1 0 -6.605026 -2.013639 -0.838954 33 8 0 -0.463675 1.687623 -1.259168 34 1 0 -1.057596 2.450595 -1.232308 35 1 0 -0.103634 -1.054278 0.948961 36 8 0 -0.404871 -1.770596 2.062041 37 1 0 0.462622 -2.044029 2.389942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430093 0.000000 3 C 2.401174 1.369206 0.000000 4 C 2.839124 2.453424 1.403662 0.000000 5 C 4.237726 3.706186 2.422344 1.399721 0.000000 6 C 5.083022 4.196173 2.829561 2.446767 1.401210 7 C 6.576367 5.714952 4.348902 3.844497 2.550221 8 C 7.208097 6.490582 5.152057 4.452572 3.135783 9 C 8.660979 7.936727 6.590151 5.883904 4.533679 10 C 9.532620 8.664455 7.309970 6.778546 5.432209 11 C 10.901037 10.046054 8.692135 8.133495 6.773873 12 C 11.491930 10.759073 9.410449 8.706354 7.341825 13 C 10.818526 10.220826 8.900261 8.065276 6.737823 14 C 9.439205 8.865182 7.554433 6.697110 5.387138 15 H 9.042867 8.611532 7.357337 6.387570 5.166805 16 H 11.475636 10.969760 9.676992 8.767787 7.479133 17 N 12.922244 12.186572 10.837455 10.134056 8.765995 18 O 13.541328 12.897924 11.563559 10.770264 9.420441 19 O 13.599948 12.774768 11.421357 10.815572 9.443078 20 H 11.615037 10.682804 9.338825 8.880634 7.538591 21 H 9.234987 8.258126 6.921998 6.557895 5.268966 22 H 6.832544 6.318949 5.028287 4.088117 2.814847 23 H 7.137973 6.109707 4.788114 4.571898 3.420838 24 C 4.822900 3.638997 2.422741 2.791222 2.400976 25 C 3.665176 2.351938 1.403268 2.424707 2.785071 26 H 3.977565 2.549922 2.155178 3.407986 3.874920 27 H 5.776626 4.498316 3.405403 3.882336 3.394309 28 H 4.879524 4.590983 3.401292 2.144928 1.090069 29 H 2.547919 2.748401 2.175554 1.087283 2.151523 30 H 1.093796 2.022500 3.276684 3.907796 5.300244 31 H 1.099688 2.094652 2.725473 2.824527 4.162241 32 H 1.099665 2.094680 2.724764 2.824514 4.161260 33 O 7.101237 6.371488 5.036990 4.360661 3.062326 34 H 6.902811 6.117796 4.844268 4.332365 3.213316 35 H 7.120798 6.325363 5.070024 4.594153 3.503210 36 O 7.228515 6.385895 5.285699 5.056421 4.252124 37 H 8.180960 7.350117 6.250965 5.987049 5.115812 6 7 8 9 10 6 C 0.000000 7 C 1.519450 0.000000 8 C 2.535959 1.516883 0.000000 9 C 3.883420 2.555989 1.460039 0.000000 10 C 4.510857 3.035000 2.538776 1.423650 0.000000 11 C 5.892887 4.409320 3.804633 2.454890 1.384536 12 C 6.661413 5.228988 4.290199 2.833293 2.414010 13 C 6.286180 4.993626 3.777681 2.458794 2.802483 14 C 5.009444 3.827933 2.495880 1.424395 2.423387 15 H 5.059176 4.127427 2.694832 2.170813 3.414569 16 H 7.162325 5.944658 4.648996 3.445404 3.889543 17 N 8.078770 6.629210 5.720989 4.264382 3.720777 18 O 8.868666 7.472273 6.411744 4.990388 4.721950 19 O 8.624293 7.136665 6.425967 4.988765 4.123619 20 H 6.546816 5.064504 4.689189 3.441501 2.153987 21 H 4.158192 2.726796 2.781941 2.178948 1.088251 22 H 2.746591 2.171831 1.098311 2.120419 3.423711 23 H 2.125278 1.101353 2.152572 2.823831 2.816264 24 C 1.404059 2.540969 3.632352 4.898740 5.290793 25 C 2.441956 3.832207 4.812301 6.166124 6.658503 26 H 3.431253 4.707060 5.714098 7.011244 7.379610 27 H 2.161400 2.740139 3.865122 4.921186 5.034752 28 H 2.161086 2.761459 2.995272 4.257173 5.305747 29 H 3.420620 4.701252 5.142890 6.536942 7.543266 30 H 6.061180 7.571376 8.232447 9.689638 10.528814 31 H 5.133051 6.566719 7.271260 8.690304 9.558165 32 H 5.131354 6.570038 6.973617 8.417985 9.409042 33 O 2.444732 1.462334 2.420390 2.985891 3.288287 34 H 2.551411 1.985221 3.254669 3.884546 4.005916 35 H 2.823690 2.268637 1.308042 2.200659 3.107503 36 O 3.601208 3.413439 2.664980 3.379916 4.107216 37 H 4.437484 4.002929 3.050560 3.351374 3.967654 11 12 13 14 15 11 C 0.000000 12 C 1.407715 0.000000 13 C 2.442006 1.408473 0.000000 14 C 2.795048 2.409383 1.383262 0.000000 15 H 3.885597 3.395400 2.136600 1.090557 0.000000 16 H 3.424103 2.164318 1.087152 2.154604 2.471126 17 N 2.456757 1.431095 2.457758 3.717639 4.591773 18 O 3.581111 2.308741 2.740833 4.122535 4.779510 19 O 2.740321 2.309028 3.582242 4.717724 5.677765 20 H 1.087105 2.161714 3.422980 3.882047 4.972575 21 H 2.129159 3.392181 3.890598 3.418972 4.327668 22 H 4.566775 4.795742 3.995980 2.619113 2.375977 23 H 4.157070 5.197138 5.226573 4.228336 4.729516 24 C 6.659148 7.573757 7.339245 6.118381 6.245696 25 C 8.031219 8.898663 8.572926 7.297912 7.290454 26 H 8.725156 9.665785 9.424334 8.188426 8.233727 27 H 6.342546 7.388910 7.343931 6.240370 6.535608 28 H 6.564736 6.965377 6.234854 4.894466 4.553412 29 H 8.862560 9.318234 8.559505 7.187652 6.740271 30 H 11.902903 12.522124 11.864723 10.486371 10.093221 31 H 10.916027 11.499464 10.826944 9.457461 9.061764 32 H 10.749325 11.223069 10.443939 9.061574 8.564032 33 O 4.498023 5.297199 5.138370 4.114208 4.458122 34 H 5.192594 6.108650 6.054748 5.065815 5.421600 35 H 4.285777 4.745217 4.232146 3.031393 3.141682 36 O 5.141352 5.554172 5.064148 4.009093 4.037942 37 H 4.788433 5.078347 4.630507 3.774770 3.890574 16 17 18 19 20 16 H 0.000000 17 N 2.677146 0.000000 18 O 2.435416 1.245565 0.000000 19 O 3.916030 1.245560 2.177575 0.000000 20 H 4.315628 2.672752 3.911686 2.431081 0.000000 21 H 4.977572 4.584037 5.672465 4.766828 2.458298 22 H 4.684207 6.200806 6.724625 7.041076 5.531417 23 H 6.254917 6.535982 7.500124 6.877676 4.626553 24 C 8.262061 8.961702 9.832358 9.390746 7.173947 25 C 9.444996 10.299469 11.129875 10.763539 8.564306 26 H 10.322720 11.040384 11.916132 11.431614 9.174362 27 H 8.328347 8.719968 9.676129 9.022712 6.720499 28 H 6.884656 8.364350 8.920170 9.128207 7.408878 29 H 9.167888 10.733205 11.281165 11.487488 9.665582 30 H 12.526099 13.953017 14.584786 14.612295 12.592182 31 H 11.477727 12.922002 13.536089 13.599238 11.628234 32 H 11.025201 12.645038 13.182449 13.399403 11.534370 33 O 6.060053 6.618908 7.459556 7.080293 5.083464 34 H 6.994888 7.390193 8.287296 7.747118 5.640719 35 H 5.044222 6.128640 6.791676 6.822179 5.124772 36 O 5.779959 6.840231 7.455276 7.503290 5.899999 37 H 5.291071 6.267035 6.834959 6.932674 5.534279 21 22 23 24 25 21 H 0.000000 22 H 3.798929 0.000000 23 H 2.170890 3.072870 0.000000 24 C 4.727305 4.014979 2.567851 0.000000 25 C 6.120837 4.993249 3.961509 1.394646 0.000000 26 H 6.751292 5.987648 4.640976 2.166804 1.089878 27 H 4.315345 4.497828 2.302022 1.091178 2.147131 28 H 5.329139 2.363967 3.807316 3.395637 3.874984 29 H 7.419436 4.580218 5.528819 3.878265 3.419374 30 H 10.190712 7.890062 8.064413 5.646742 4.373841 31 H 9.266906 6.840535 7.206854 5.049294 4.031429 32 H 9.227119 6.487925 7.212367 5.050280 4.032153 33 O 3.009734 2.781894 2.081827 3.511706 4.685667 34 H 3.513249 3.630335 2.341032 3.344568 4.427730 35 H 3.287818 1.884887 2.539325 3.554232 4.626615 36 O 4.224752 3.086473 3.457460 3.926070 4.775725 37 H 4.230349 3.526703 3.953818 4.799980 5.709938 26 27 28 29 30 26 H 0.000000 27 H 2.483400 0.000000 28 H 4.964776 4.305087 0.000000 29 H 4.317466 4.969423 2.450279 0.000000 30 H 4.446140 6.520643 5.970835 3.634278 0.000000 31 H 4.470362 6.042993 4.669374 2.339758 1.791864 32 H 4.472695 6.045081 4.671453 2.341761 1.791801 33 O 5.580468 3.746691 2.960031 5.064524 8.120052 34 H 5.243429 3.538233 3.313630 5.077385 7.872965 35 H 5.409490 3.694017 3.615115 5.337775 8.077386 36 O 5.379992 3.969549 4.540629 5.801278 8.084987 37 H 6.278795 4.729404 5.299061 6.703397 9.034082 31 32 33 34 35 31 H 0.000000 32 H 1.798067 0.000000 33 O 6.866151 7.182766 0.000000 34 H 6.611588 7.131486 0.967259 0.000000 35 H 7.379984 6.810662 3.538853 4.236993 0.000000 36 O 7.677275 6.849581 4.795119 5.394185 1.357499 37 H 8.627306 7.770350 5.300873 5.969372 1.837574 36 37 36 O 0.000000 37 H 0.966865 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.993847 -1.016326 -0.481673 2 8 0 -6.298535 -0.061136 0.324132 3 6 0 -4.953011 0.094468 0.123937 4 6 0 -4.203394 -0.620006 -0.823623 5 6 0 -2.829561 -0.379185 -0.941128 6 6 0 -2.174376 0.561656 -0.135560 7 6 0 -0.686484 0.834272 -0.279033 8 6 0 0.173464 -0.391920 -0.038457 9 6 0 1.624434 -0.244015 -0.105718 10 6 0 2.304469 0.963653 0.219655 11 6 0 3.686616 1.040613 0.245872 12 6 0 4.453662 -0.099849 -0.058506 13 6 0 3.820185 -1.313819 -0.388322 14 6 0 2.438342 -1.372898 -0.409162 15 1 0 1.953395 -2.314451 -0.669198 16 1 0 4.420923 -2.187532 -0.628402 17 7 0 5.882584 -0.023585 -0.038494 18 8 0 6.546378 -1.041778 -0.310692 19 8 0 6.426872 1.058469 0.251904 20 1 0 4.187429 1.973094 0.493793 21 1 0 1.732107 1.859553 0.452153 22 1 0 -0.166981 -1.242709 -0.643883 23 1 0 -0.425206 1.617147 0.450227 24 6 0 -2.945501 1.270634 0.799371 25 6 0 -4.314899 1.044517 0.935961 26 1 0 -4.904034 1.599134 1.666135 27 1 0 -2.466321 2.014656 1.437720 28 1 0 -2.266297 -0.939412 -1.687540 29 1 0 -4.670572 -1.358968 -1.470047 30 1 0 -8.037443 -0.975194 -0.156703 31 1 0 -6.929994 -0.756168 -1.548235 32 1 0 -6.598942 -2.030383 -0.323560 33 8 0 -0.396531 1.354157 -1.614723 34 1 0 -0.977070 2.112011 -1.770355 35 1 0 -0.074140 -0.788632 1.183134 36 8 0 -0.382787 -1.213631 2.434899 37 1 0 0.481293 -1.416472 2.818368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0530294 0.0960047 0.0950200 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.3588083074 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.28D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.33D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999240 0.038966 -0.000540 -0.000605 Ang= 4.47 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1903. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2781 632. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2361 1649. Error on total polarization charges = 0.02688 SCF Done: E(RB3LYP) = -1012.24784146 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0062 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 0.000002830 0.000001147 0.000008669 2 8 -0.000012254 0.000005968 -0.000003351 3 6 0.000006548 0.000014695 0.000028516 4 6 0.000002833 0.000014119 -0.000005390 5 6 -0.000034907 0.000155232 -0.000051270 6 6 -0.000026202 -0.000153007 -0.000045338 7 6 0.000069534 -0.000007282 -0.000036840 8 6 0.000072222 -0.000116485 0.000333434 9 6 -0.000038133 0.000044566 -0.000045859 10 6 -0.000038804 0.000040228 -0.000027011 11 6 0.000025089 -0.000024271 0.000006613 12 6 -0.000026318 0.000012938 0.000005045 13 6 -0.000006761 0.000004822 -0.000013590 14 6 0.000003636 -0.000014419 0.000049724 15 1 0.000002256 -0.000003348 -0.000001821 16 1 -0.000004791 -0.000004653 0.000009427 17 7 0.000039894 0.000008960 -0.000004491 18 8 -0.000019342 0.000036344 0.000017900 19 8 -0.000006714 -0.000033211 -0.000016776 20 1 0.000000002 -0.000006090 0.000002933 21 1 -0.000015773 -0.000000865 -0.000009298 22 1 0.000082081 0.000014421 -0.000007768 23 1 0.000038504 0.000144026 -0.000090426 24 6 -0.000072584 -0.000019552 0.000065232 25 6 -0.000020830 -0.000016343 -0.000020836 26 1 -0.000002489 -0.000002518 -0.000002327 27 1 -0.000013127 0.000046798 -0.000025200 28 1 -0.000016481 0.000019102 -0.000030783 29 1 -0.000000309 0.000007942 -0.000008534 30 1 -0.000000136 0.000000187 -0.000002960 31 1 0.000006600 -0.000002179 -0.000001763 32 1 -0.000002621 -0.000000316 0.000000140 33 8 0.000013516 -0.000190317 0.000087166 34 1 -0.000020409 -0.000039937 0.000002778 35 1 -0.000465816 -0.000040773 0.000013078 36 8 0.000435470 0.000259464 -0.000346142 37 1 0.000043787 -0.000155394 0.000167120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465816 RMS 0.000093042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000705814 RMS 0.000098620 Search for a saddle point. Step number 96 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 94 95 96 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06013 0.00019 0.00034 0.00270 0.00382 Eigenvalues --- 0.00389 0.00607 0.00673 0.01365 0.01463 Eigenvalues --- 0.01694 0.01707 0.01764 0.01801 0.01838 Eigenvalues --- 0.01994 0.02044 0.02091 0.02152 0.02295 Eigenvalues --- 0.02310 0.02397 0.02442 0.02580 0.02746 Eigenvalues --- 0.02796 0.02810 0.02866 0.03216 0.04298 Eigenvalues --- 0.04753 0.05401 0.05679 0.06403 0.07040 Eigenvalues --- 0.07662 0.07845 0.08309 0.08406 0.09572 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11417 Eigenvalues --- 0.11740 0.11772 0.12382 0.12461 0.12558 Eigenvalues --- 0.12904 0.15343 0.16132 0.17131 0.17324 Eigenvalues --- 0.17840 0.18082 0.18210 0.18419 0.18850 Eigenvalues --- 0.19432 0.19829 0.21151 0.21788 0.21917 Eigenvalues --- 0.22204 0.24257 0.25593 0.27993 0.29329 Eigenvalues --- 0.32082 0.32686 0.33004 0.33155 0.33952 Eigenvalues --- 0.34102 0.34293 0.34549 0.35490 0.35681 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36520 Eigenvalues --- 0.36713 0.36786 0.37435 0.39417 0.40386 Eigenvalues --- 0.41148 0.41963 0.44202 0.44870 0.45249 Eigenvalues --- 0.45912 0.46426 0.49086 0.49880 0.50387 Eigenvalues --- 0.51797 0.52327 0.52371 0.52583 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D33 D43 D39 1 0.82155 -0.52488 0.05901 0.05878 0.05776 A30 D36 D44 R16 R17 1 0.05568 0.05525 0.05146 -0.04938 0.04834 RFO step: Lambda0=1.385043757D-07 Lambda=-2.18703698D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14417405 RMS(Int)= 0.00748816 Iteration 2 RMS(Cart)= 0.02087919 RMS(Int)= 0.00012937 Iteration 3 RMS(Cart)= 0.00023055 RMS(Int)= 0.00003375 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003375 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70248 -0.00001 0.00000 -0.00031 -0.00031 2.70218 R2 2.06698 -0.00000 0.00000 0.00005 0.00005 2.06703 R3 2.07811 0.00000 0.00000 0.00006 0.00006 2.07817 R4 2.07807 -0.00000 0.00000 0.00015 0.00015 2.07821 R5 2.58742 0.00000 0.00000 0.00083 0.00083 2.58826 R6 2.65254 0.00000 0.00000 -0.00114 -0.00114 2.65139 R7 2.65179 -0.00004 0.00000 0.00076 0.00076 2.65255 R8 2.64509 0.00000 0.00000 0.00136 0.00136 2.64645 R9 2.05467 0.00000 0.00000 0.00000 0.00000 2.05467 R10 2.64790 -0.00001 0.00000 -0.00122 -0.00122 2.64668 R11 2.05993 0.00001 0.00000 -0.00011 -0.00011 2.05982 R12 2.87134 0.00016 0.00000 0.00263 0.00263 2.87397 R13 2.65329 0.00011 0.00000 0.00054 0.00054 2.65383 R14 2.86649 0.00005 0.00000 0.00487 0.00487 2.87136 R15 2.08126 0.00002 0.00000 0.00104 0.00106 2.08231 R16 2.76341 -0.00020 0.00000 -0.00598 -0.00598 2.75743 R17 2.75907 -0.00008 0.00000 -0.00107 -0.00107 2.75800 R18 2.07551 -0.00003 0.00000 0.00043 0.00043 2.07594 R19 2.47184 -0.00018 0.00000 -0.00514 -0.00514 2.46670 R20 2.69031 -0.00002 0.00000 0.00094 0.00094 2.69125 R21 2.69172 -0.00001 0.00000 -0.00054 -0.00054 2.69117 R22 2.61639 0.00002 0.00000 -0.00087 -0.00086 2.61553 R23 2.05650 0.00000 0.00000 0.00033 0.00033 2.05682 R24 2.66020 -0.00001 0.00000 0.00098 0.00098 2.66117 R25 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 R26 2.66163 0.00000 0.00000 -0.00026 -0.00026 2.66136 R27 2.70438 0.00001 0.00000 -0.00038 -0.00038 2.70400 R28 2.61399 -0.00002 0.00000 0.00040 0.00040 2.61439 R29 2.05442 -0.00000 0.00000 -0.00001 -0.00001 2.05440 R30 2.06085 0.00000 0.00000 0.00004 0.00004 2.06090 R31 2.35378 -0.00004 0.00000 0.00009 0.00009 2.35386 R32 2.35377 -0.00004 0.00000 0.00014 0.00014 2.35391 R33 3.93408 -0.00001 0.00000 -0.00705 -0.00706 3.92703 R34 2.63550 0.00001 0.00000 -0.00093 -0.00093 2.63456 R35 2.06203 0.00000 0.00000 -0.00033 -0.00033 2.06170 R36 2.05957 -0.00000 0.00000 0.00009 0.00009 2.05966 R37 1.82785 -0.00002 0.00000 0.00006 0.00006 1.82792 R38 2.56530 -0.00031 0.00000 -0.00879 -0.00879 2.55651 R39 1.82711 0.00014 0.00000 0.00130 0.00130 1.82841 A1 1.84561 0.00001 0.00000 0.00019 0.00019 1.84580 A2 1.93933 -0.00001 0.00000 -0.00013 -0.00013 1.93920 A3 1.93939 0.00001 0.00000 0.00036 0.00036 1.93975 A4 1.91204 0.00000 0.00000 -0.00004 -0.00004 1.91199 A5 1.91197 0.00000 0.00000 -0.00009 -0.00009 1.91188 A6 1.91427 -0.00000 0.00000 -0.00028 -0.00028 1.91399 A7 2.06157 -0.00002 0.00000 -0.00051 -0.00051 2.06106 A8 2.17203 -0.00000 0.00000 0.00047 0.00047 2.17251 A9 2.02551 0.00001 0.00000 -0.00039 -0.00039 2.02511 A10 2.08564 -0.00000 0.00000 -0.00009 -0.00009 2.08555 A11 2.08663 0.00002 0.00000 -0.00025 -0.00025 2.08638 A12 2.11510 -0.00001 0.00000 0.00056 0.00056 2.11566 A13 2.08145 -0.00001 0.00000 -0.00031 -0.00032 2.08114 A14 2.12492 0.00001 0.00000 -0.00029 -0.00029 2.12463 A15 2.06716 -0.00002 0.00000 0.00330 0.00329 2.07045 A16 2.09109 0.00001 0.00000 -0.00305 -0.00306 2.08803 A17 2.12241 -0.00000 0.00000 -0.00556 -0.00557 2.11684 A18 2.05450 -0.00005 0.00000 0.00097 0.00097 2.05547 A19 2.10608 0.00005 0.00000 0.00471 0.00470 2.11078 A20 1.97701 0.00048 0.00000 -0.01017 -0.01017 1.96684 A21 1.87268 -0.00005 0.00000 0.00608 0.00609 1.87877 A22 1.92218 -0.00023 0.00000 0.00339 0.00335 1.92553 A23 1.91251 -0.00010 0.00000 0.00590 0.00594 1.91844 A24 1.89636 -0.00021 0.00000 -0.00283 -0.00283 1.89353 A25 2.06485 -0.00022 0.00000 -0.00374 -0.00365 2.06121 A26 1.94232 0.00002 0.00000 -0.00554 -0.00566 1.93666 A27 1.86081 0.00034 0.00000 -0.00066 -0.00071 1.86010 A28 1.94027 0.00007 0.00000 0.00271 0.00270 1.94297 A29 1.83575 -0.00015 0.00000 -0.00665 -0.00668 1.82907 A30 1.79383 -0.00003 0.00000 0.01690 0.01692 1.81075 A31 2.15329 -0.00005 0.00000 -0.00525 -0.00525 2.14803 A32 2.09138 0.00002 0.00000 0.00451 0.00451 2.09589 A33 2.03537 0.00002 0.00000 0.00062 0.00062 2.03599 A34 2.12742 -0.00002 0.00000 -0.00023 -0.00023 2.12720 A35 2.08973 -0.00001 0.00000 -0.00160 -0.00160 2.08812 A36 2.06602 0.00003 0.00000 0.00184 0.00184 2.06786 A37 2.08842 -0.00000 0.00000 -0.00021 -0.00021 2.08821 A38 2.10818 0.00000 0.00000 0.00035 0.00034 2.10852 A39 2.08657 -0.00000 0.00000 -0.00012 -0.00012 2.08645 A40 2.09883 0.00001 0.00000 0.00020 0.00020 2.09903 A41 2.09193 0.00000 0.00000 0.00005 0.00005 2.09198 A42 2.09242 -0.00001 0.00000 -0.00025 -0.00025 2.09217 A43 2.08247 -0.00000 0.00000 0.00014 0.00014 2.08261 A44 2.08963 0.00001 0.00000 -0.00003 -0.00003 2.08960 A45 2.11106 -0.00000 0.00000 -0.00012 -0.00012 2.11094 A46 2.13384 -0.00001 0.00000 -0.00052 -0.00052 2.13332 A47 2.07254 0.00001 0.00000 0.00029 0.00029 2.07283 A48 2.07680 0.00000 0.00000 0.00022 0.00022 2.07702 A49 2.07773 -0.00000 0.00000 0.00019 0.00019 2.07792 A50 2.07816 0.00001 0.00000 0.00017 0.00017 2.07833 A51 2.12730 -0.00001 0.00000 -0.00037 -0.00037 2.12693 A52 2.12071 0.00002 0.00000 -0.00116 -0.00116 2.11955 A53 2.08594 -0.00000 0.00000 0.00077 0.00077 2.08671 A54 2.07653 -0.00001 0.00000 0.00041 0.00040 2.07693 A55 2.09393 -0.00000 0.00000 0.00079 0.00079 2.09472 A56 2.07876 -0.00000 0.00000 -0.00047 -0.00048 2.07829 A57 2.11049 0.00000 0.00000 -0.00034 -0.00034 2.11015 A58 1.88232 -0.00003 0.00000 -0.00327 -0.00341 1.87891 A59 1.62317 -0.00001 0.00000 0.01529 0.01543 1.63860 A60 1.80103 0.00033 0.00000 0.04416 0.04416 1.84519 A61 3.10152 0.00071 0.00000 0.03339 0.03334 3.13486 A62 3.13270 -0.00017 0.00000 -0.02707 -0.02710 3.10560 D1 3.14062 0.00001 0.00000 0.02159 0.02159 -3.12097 D2 -1.06928 0.00000 0.00000 0.02159 0.02159 -1.04769 D3 1.06738 -0.00000 0.00000 0.02139 0.02139 1.08878 D4 0.00194 -0.00001 0.00000 -0.02140 -0.02140 -0.01946 D5 3.13953 -0.00004 0.00000 -0.02380 -0.02381 3.11572 D6 -3.14081 -0.00002 0.00000 -0.00064 -0.00064 -3.14146 D7 0.00087 -0.00000 0.00000 0.00224 0.00224 0.00312 D8 0.00491 0.00001 0.00000 0.00184 0.00184 0.00675 D9 -3.13659 0.00003 0.00000 0.00472 0.00473 -3.13186 D10 -3.13991 0.00004 0.00000 0.00266 0.00266 -3.13726 D11 -0.00148 0.00001 0.00000 -0.00289 -0.00288 -0.00436 D12 -0.00211 0.00001 0.00000 0.00038 0.00038 -0.00174 D13 3.13633 -0.00002 0.00000 -0.00516 -0.00516 3.13116 D14 -0.00061 -0.00001 0.00000 -0.00097 -0.00097 -0.00158 D15 -3.13449 0.00004 0.00000 0.00492 0.00493 -3.12956 D16 3.14089 -0.00003 0.00000 -0.00379 -0.00379 3.13709 D17 0.00701 0.00002 0.00000 0.00209 0.00211 0.00911 D18 -3.12660 0.00010 0.00000 -0.00816 -0.00815 -3.13474 D19 -0.00633 -0.00001 0.00000 -0.00210 -0.00210 -0.00843 D20 0.00718 0.00005 0.00000 -0.01410 -0.01408 -0.00690 D21 3.12745 -0.00006 0.00000 -0.00803 -0.00803 3.11942 D22 -1.04365 -0.00008 0.00000 -0.22116 -0.22117 -1.26482 D23 3.12655 -0.00021 0.00000 -0.22643 -0.22643 2.90012 D24 1.08400 -0.00018 0.00000 -0.22944 -0.22945 0.85455 D25 2.11989 0.00003 0.00000 -0.22736 -0.22736 1.89254 D26 0.00691 -0.00010 0.00000 -0.23262 -0.23262 -0.22571 D27 -2.03564 -0.00007 0.00000 -0.23564 -0.23564 -2.27128 D28 0.00921 0.00003 0.00000 0.00437 0.00437 0.01358 D29 -3.13527 0.00005 0.00000 0.00935 0.00934 -3.12592 D30 3.12968 -0.00008 0.00000 0.01025 0.01027 3.13995 D31 -0.01479 -0.00005 0.00000 0.01522 0.01524 0.00044 D32 -3.10749 -0.00014 0.00000 -0.06869 -0.06868 3.10702 D33 0.89724 -0.00006 0.00000 -0.06333 -0.06335 0.83389 D34 -1.04611 -0.00021 0.00000 -0.08018 -0.08012 -1.12623 D35 -1.01712 0.00004 0.00000 -0.06350 -0.06351 -1.08064 D36 2.98761 0.00012 0.00000 -0.05815 -0.05818 2.92943 D37 1.04425 -0.00003 0.00000 -0.07499 -0.07495 0.96930 D38 1.03368 -0.00002 0.00000 -0.06409 -0.06411 0.96957 D39 -1.24477 0.00006 0.00000 -0.05873 -0.05878 -1.30355 D40 3.09505 -0.00009 0.00000 -0.07557 -0.07555 3.01951 D41 0.92557 -0.00016 0.00000 -0.03631 -0.03629 0.88928 D42 3.10036 0.00015 0.00000 -0.04873 -0.04873 3.05163 D43 0.51589 0.00009 0.00000 0.06778 0.06782 0.58372 D44 -2.71377 0.00009 0.00000 0.06606 0.06610 -2.64767 D45 2.79528 -0.00001 0.00000 0.05869 0.05867 2.85395 D46 -0.43439 -0.00002 0.00000 0.05696 0.05695 -0.37744 D47 -1.55863 -0.00010 0.00000 0.07600 0.07597 -1.48266 D48 1.49489 -0.00010 0.00000 0.07427 0.07425 1.56913 D49 -2.37515 0.00014 0.00000 -0.10314 -0.10286 -2.47802 D50 -0.16163 -0.00006 0.00000 -0.10937 -0.10950 -0.27112 D51 1.87273 -0.00015 0.00000 -0.11027 -0.11042 1.76230 D52 3.05216 -0.00001 0.00000 -0.00228 -0.00228 3.04989 D53 -0.09400 0.00000 0.00000 0.00089 0.00089 -0.09310 D54 -0.00397 -0.00001 0.00000 -0.00080 -0.00080 -0.00477 D55 3.13305 0.00000 0.00000 0.00237 0.00237 3.13542 D56 -3.05581 -0.00000 0.00000 0.00209 0.00209 -3.05372 D57 0.08870 0.00001 0.00000 0.00439 0.00439 0.09309 D58 0.00352 -0.00001 0.00000 0.00017 0.00017 0.00369 D59 -3.13515 0.00000 0.00000 0.00247 0.00247 -3.13268 D60 0.00228 0.00002 0.00000 0.00097 0.00097 0.00325 D61 3.13827 0.00001 0.00000 0.00415 0.00415 -3.14076 D62 -3.13481 0.00001 0.00000 -0.00215 -0.00216 -3.13696 D63 0.00119 0.00000 0.00000 0.00103 0.00102 0.00221 D64 0.00006 -0.00001 0.00000 -0.00049 -0.00049 -0.00043 D65 3.13677 -0.00001 0.00000 -0.00045 -0.00045 3.13632 D66 -3.13600 -0.00001 0.00000 -0.00363 -0.00363 -3.13963 D67 0.00070 -0.00001 0.00000 -0.00359 -0.00359 -0.00288 D68 -0.00051 -0.00000 0.00000 -0.00013 -0.00013 -0.00064 D69 3.13449 0.00000 0.00000 -0.00168 -0.00168 3.13280 D70 -3.13721 -0.00000 0.00000 -0.00017 -0.00017 -3.13738 D71 -0.00221 0.00000 0.00000 -0.00173 -0.00173 -0.00394 D72 -3.14119 0.00001 0.00000 -0.01582 -0.01582 3.12618 D73 0.00169 0.00000 0.00000 -0.01565 -0.01565 -0.01396 D74 -0.00446 0.00000 0.00000 -0.01578 -0.01578 -0.02024 D75 3.13841 0.00000 0.00000 -0.01561 -0.01561 3.12280 D76 -0.00138 0.00001 0.00000 0.00029 0.00029 -0.00109 D77 3.13729 0.00000 0.00000 -0.00202 -0.00202 3.13527 D78 -3.13629 0.00001 0.00000 0.00186 0.00186 -3.13443 D79 0.00237 -0.00000 0.00000 -0.00045 -0.00045 0.00193 D80 -2.11686 0.00004 0.00000 0.03909 0.03905 -2.07782 D81 -0.00511 -0.00003 0.00000 -0.00357 -0.00357 -0.00868 D82 3.13969 0.00000 0.00000 0.00207 0.00207 -3.14142 D83 3.13934 -0.00006 0.00000 -0.00852 -0.00851 3.13083 D84 0.00096 -0.00003 0.00000 -0.00287 -0.00287 -0.00191 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.650223 0.001800 NO RMS Displacement 0.159500 0.001200 NO Predicted change in Energy=-1.566300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.035670 -0.930955 -0.860534 2 8 0 -6.332892 -0.355508 0.243850 3 6 0 -4.995681 -0.099552 0.094563 4 6 0 -4.257125 -0.383912 -1.063990 5 6 0 -2.891044 -0.078249 -1.104364 6 6 0 -2.235115 0.509075 -0.015152 7 6 0 -0.752942 0.844846 -0.073234 8 6 0 0.130610 -0.389807 -0.012168 9 6 0 1.575589 -0.206236 -0.103821 10 6 0 2.249301 0.932532 0.422971 11 6 0 3.629762 1.032400 0.417763 12 6 0 4.401747 -0.013154 -0.124428 13 6 0 3.774462 -1.155368 -0.658526 14 6 0 2.393608 -1.239234 -0.644044 15 1 0 1.913093 -2.123409 -1.064407 16 1 0 4.378638 -1.953651 -1.082317 17 7 0 5.828984 0.088139 -0.138062 18 8 0 6.497783 -0.852692 -0.606135 19 8 0 6.367530 1.113774 0.319807 20 1 0 4.126099 1.909547 0.825270 21 1 0 1.671108 1.753610 0.842723 22 1 0 -0.219688 -1.158873 -0.714033 23 1 0 -0.527641 1.510081 0.775833 24 6 0 -2.996164 0.796321 1.129610 25 6 0 -4.355828 0.494832 1.193466 26 1 0 -4.938177 0.721780 2.086385 27 1 0 -2.517904 1.267417 1.989624 28 1 0 -2.334102 -0.295006 -2.015933 29 1 0 -4.726241 -0.835680 -1.934635 30 1 0 -8.074970 -1.027500 -0.533448 31 1 0 -6.987145 -0.278260 -1.744286 32 1 0 -6.635221 -1.923987 -1.111460 33 8 0 -0.446002 1.573383 -1.299691 34 1 0 -1.069635 2.309693 -1.367384 35 1 0 -0.063256 -0.928821 1.160752 36 8 0 -0.267283 -1.531556 2.354604 37 1 0 0.599931 -1.854881 2.636660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429930 0.000000 3 C 2.401040 1.369647 0.000000 4 C 2.839183 2.453581 1.403057 0.000000 5 C 4.238453 3.706868 2.422267 1.400442 0.000000 6 C 5.082684 4.195993 2.828991 2.446632 1.400562 7 C 6.576167 5.716400 4.349814 3.843272 2.546922 8 C 7.236583 6.468661 5.135611 4.512049 3.228057 9 C 8.674768 7.917526 6.575129 5.913886 4.579113 10 C 9.556707 8.680159 7.325491 6.802769 5.456884 11 C 10.919718 10.060368 8.705403 8.148897 6.787586 12 C 11.497770 10.746409 9.400376 8.717586 7.358621 13 C 10.814348 10.179031 8.865512 8.078734 6.766678 14 C 9.436800 8.815959 7.513056 6.718645 5.430224 15 H 9.030165 8.534242 7.291802 6.410729 5.221495 16 H 11.462178 10.910987 9.628114 8.777290 7.507722 17 N 12.925164 12.175956 10.828792 10.139516 8.774983 18 O 13.536070 12.868407 11.539407 10.774852 9.433879 19 O 13.609552 12.785354 11.430025 10.818561 9.443007 20 H 11.640253 10.717230 9.368954 8.894252 7.544211 21 H 9.269086 8.298858 6.959888 6.583958 5.287730 22 H 6.821365 6.239728 4.958438 4.126008 2.907964 23 H 7.140784 6.120814 4.797753 4.569596 3.412273 24 C 4.823045 3.639373 2.423217 2.791927 2.401367 25 C 3.665152 2.352367 1.403672 2.424467 2.784608 26 H 3.976850 2.549650 2.155284 3.407529 3.874491 27 H 5.776370 4.498416 3.405766 3.882826 3.394527 28 H 4.883044 4.593539 3.402411 2.147585 1.090012 29 H 2.548771 2.749125 2.175345 1.087284 2.151976 30 H 1.093824 2.022524 3.276814 3.907892 5.300954 31 H 1.099719 2.094445 2.716474 2.815488 4.150609 32 H 1.099743 2.094849 2.733339 2.833623 4.174405 33 O 7.063164 6.384247 5.044029 4.290829 2.957071 34 H 6.808250 6.115655 4.832762 4.184214 3.014793 35 H 7.259487 6.362211 5.114026 4.778592 3.721641 36 O 7.517240 6.529164 5.432879 5.377984 4.578284 37 H 8.449048 7.485833 6.391738 6.280889 5.416511 6 7 8 9 10 6 C 0.000000 7 C 1.520840 0.000000 8 C 2.530742 1.519461 0.000000 9 C 3.878272 2.554949 1.459473 0.000000 10 C 4.525622 3.044236 2.535109 1.424146 0.000000 11 C 5.904073 4.414108 3.801523 2.454771 1.384079 12 C 6.658273 5.225859 4.289181 2.832821 2.413916 13 C 6.268917 4.984056 3.779090 2.458373 2.802692 14 C 4.987702 3.817066 2.498390 1.424107 2.424028 15 H 5.023797 4.111047 2.699968 2.170757 3.415275 16 H 7.137618 5.931521 4.651512 3.444996 3.889733 17 N 8.076014 6.625599 5.719768 4.263708 3.720469 18 O 8.858171 7.465831 6.411548 4.989812 4.721831 19 O 8.630375 7.136381 6.424184 4.988446 4.123506 20 H 6.567548 5.074046 4.685325 3.441635 2.153782 21 H 4.188484 2.746061 2.774565 2.178547 1.088424 22 H 2.707847 2.170224 1.098538 2.122002 3.429673 23 H 2.131464 1.101913 2.159586 2.853613 2.858230 24 C 1.404346 2.545827 3.533734 4.840185 5.294601 25 C 2.440980 3.835078 4.729087 6.111968 6.664306 26 H 3.430488 4.711189 5.597514 6.934505 7.380461 27 H 2.161985 2.747552 3.710551 4.828130 5.029194 28 H 2.158580 2.751982 3.177872 4.353129 5.335043 29 H 3.420305 4.698520 5.242489 6.592507 7.572521 30 H 6.060825 7.571630 8.246814 9.694965 10.552111 31 H 5.117772 6.551265 7.326331 8.718757 9.564255 32 H 5.146125 6.583734 7.024145 8.448869 9.457743 33 O 2.446164 1.459169 2.417501 2.946859 3.262348 34 H 2.535567 1.980125 3.250307 3.863120 4.014633 35 H 2.857843 2.268102 1.305321 2.192507 3.058901 36 O 3.694900 3.431844 2.657729 3.346118 4.016981 37 H 4.545095 4.057379 3.063168 3.343677 3.923074 11 12 13 14 15 11 C 0.000000 12 C 1.408231 0.000000 13 C 2.442472 1.408333 0.000000 14 C 2.795681 2.409542 1.383474 0.000000 15 H 3.886247 3.395605 2.136946 1.090580 0.000000 16 H 3.424552 2.164166 1.087144 2.154720 2.471447 17 N 2.457061 1.430893 2.457286 3.717492 4.591652 18 O 3.581548 2.308730 2.740590 4.122512 4.779552 19 O 2.740728 2.309029 3.581919 4.717808 5.677800 20 H 1.087106 2.162102 3.423304 3.882683 4.973229 21 H 2.130038 3.393114 3.891016 3.419005 4.327468 22 H 4.571751 4.797704 3.994537 2.615468 2.366822 23 H 4.200047 5.237325 5.260237 4.255406 4.748253 24 C 6.668235 7.546983 7.269656 6.028182 6.118770 25 C 8.041166 8.870739 8.500274 7.206824 7.159088 26 H 8.734436 9.626111 9.325680 8.065724 8.059932 27 H 6.349786 7.347832 7.244064 6.110847 6.360703 28 H 6.576668 7.002063 6.316433 5.012474 4.720924 29 H 8.879544 9.342032 8.601896 7.247120 6.818820 30 H 11.922615 12.524563 11.850783 10.471304 10.062025 31 H 10.913799 11.506567 10.851746 9.493816 9.114881 32 H 10.791136 11.244562 10.447843 9.066814 8.550769 33 O 4.455802 5.234407 5.066507 4.050195 4.391692 34 H 5.186768 6.072609 5.997867 5.011203 5.351715 35 H 4.246976 4.735650 4.253137 3.064282 3.206919 36 O 5.050959 5.500089 5.055312 4.019662 4.098044 37 H 4.737064 5.046718 4.628738 3.789369 3.936293 16 17 18 19 20 16 H 0.000000 17 N 2.676570 0.000000 18 O 2.435085 1.245611 0.000000 19 O 3.915449 1.245634 2.177458 0.000000 20 H 4.315897 2.673079 3.912003 2.431616 0.000000 21 H 4.977979 4.585157 5.673517 4.768565 2.460001 22 H 4.681015 6.202678 6.725311 7.044515 5.538097 23 H 6.286631 6.577523 7.539835 6.921590 4.671115 24 C 8.175737 8.943811 9.791174 9.404006 7.215160 25 C 9.352280 10.279531 11.084009 10.776677 8.606978 26 H 10.198120 11.012785 11.853684 11.449606 9.228343 27 H 8.208190 8.694152 9.618495 9.042280 6.775753 28 H 6.977364 8.385057 8.961068 9.119142 7.393693 29 H 9.212770 10.746809 11.302386 11.487152 9.670434 30 H 12.500055 13.954245 14.573983 14.625284 12.622934 31 H 11.507657 12.921586 13.545060 13.584756 11.614359 32 H 11.013937 12.663039 13.186312 13.429373 11.586756 33 O 5.980332 6.552159 7.388032 7.018421 5.052977 34 H 6.923947 7.351020 8.236868 7.719343 5.653628 35 H 5.080557 6.118793 6.795213 6.799588 5.071448 36 O 5.794409 6.782424 7.415723 7.426905 5.786352 37 H 5.302751 6.230361 6.804760 6.888100 5.466801 21 22 23 24 25 21 H 0.000000 22 H 3.805412 0.000000 23 H 2.213206 3.072108 0.000000 24 C 4.773064 3.864017 2.593881 0.000000 25 C 6.166969 4.845715 3.982482 1.394152 0.000000 26 H 6.803971 5.800288 4.668169 2.166193 1.089927 27 H 4.370308 4.298656 2.343784 1.091003 2.146793 28 H 5.330145 2.629060 3.783596 3.394667 3.874463 29 H 7.439370 4.680102 5.520641 3.878943 3.419428 30 H 10.228122 7.858457 8.069431 5.646801 4.373986 31 H 9.262098 6.901839 7.160612 5.034077 4.018942 32 H 9.291859 6.473207 7.256530 5.066083 4.044626 33 O 3.017379 2.803469 2.078093 3.606751 4.760866 34 H 3.564474 3.630458 2.350854 3.498112 4.544308 35 H 3.210078 1.895313 2.512381 3.402798 4.522613 36 O 4.103104 3.091552 3.436839 3.790306 4.708576 37 H 4.169753 3.518998 4.007127 4.715080 5.671288 26 27 28 29 30 26 H 0.000000 27 H 2.482903 0.000000 28 H 4.964281 4.303422 0.000000 29 H 4.317314 4.969867 2.453828 0.000000 30 H 4.445557 6.520240 5.974268 3.635121 0.000000 31 H 4.457846 6.025390 4.660996 2.336373 1.791885 32 H 4.483999 6.062514 4.687353 2.346536 1.791833 33 O 5.689497 3.899485 2.751145 4.952493 8.096473 34 H 5.423616 3.801753 2.967145 4.856533 7.804296 35 H 5.229354 3.396438 3.955982 5.597636 8.189482 36 O 5.192949 3.610091 4.990230 6.226084 8.339958 37 H 6.132914 4.459630 5.717376 7.092505 9.272975 31 32 33 34 35 31 H 0.000000 32 H 1.797981 0.000000 33 O 6.812694 7.111501 0.000000 34 H 6.469659 6.997520 0.967291 0.000000 35 H 7.536758 7.024530 3.530057 4.229922 0.000000 36 O 7.970458 7.260732 4.798590 5.408527 1.352849 37 H 8.901806 8.148657 5.323705 6.013609 1.864326 36 37 36 O 0.000000 37 H 0.967551 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.013560 -1.073377 0.375644 2 8 0 -6.297254 0.162287 0.306788 3 6 0 -4.955438 0.115663 0.036070 4 6 0 -4.224939 -1.066443 -0.157747 5 6 0 -2.853052 -0.993647 -0.429527 6 6 0 -2.183375 0.233379 -0.516195 7 6 0 -0.694846 0.300962 -0.820608 8 6 0 0.163752 -0.149450 0.349307 9 6 0 1.611962 -0.173564 0.169960 10 6 0 2.309481 0.760845 -0.647682 11 6 0 3.691662 0.782740 -0.716735 12 6 0 4.441395 -0.142424 0.034988 13 6 0 3.790212 -1.085365 0.853659 14 6 0 2.407977 -1.092320 0.911803 15 1 0 1.908948 -1.828626 1.542825 16 1 0 4.377376 -1.800868 1.423901 17 7 0 5.870356 -0.128125 -0.037938 18 8 0 6.519174 -0.942240 0.646022 19 8 0 6.430326 0.698945 -0.782245 20 1 0 4.206344 1.504293 -1.346230 21 1 0 1.748746 1.481583 -1.239949 22 1 0 -0.203294 -1.098258 0.763827 23 1 0 -0.454588 1.343863 -1.082993 24 6 0 -2.936329 1.404251 -0.330976 25 6 0 -4.301672 1.354563 -0.053435 26 1 0 -4.877652 2.268903 0.088587 27 1 0 -2.447057 2.376437 -0.406843 28 1 0 -2.302304 -1.920697 -0.588842 29 1 0 -4.704700 -2.040659 -0.103689 30 1 0 -8.053980 -0.802729 0.577455 31 1 0 -6.953546 -1.619553 -0.576970 32 1 0 -6.633682 -1.707169 1.190159 33 8 0 -0.375584 -0.530812 -1.976202 34 1 0 -0.984373 -0.289868 -2.688223 35 1 0 -0.038740 0.708600 1.311912 36 8 0 -0.252635 1.560225 2.341078 37 1 0 0.608413 1.679500 2.765960 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0424914 0.0957253 0.0954746 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.5468391021 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.31D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.39D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.892219 0.451600 -0.001146 0.000799 Ang= 53.69 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2797. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2797 630. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1331. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1908 834. Error on total polarization charges = 0.02693 SCF Done: E(RB3LYP) = -1012.24741233 A.U. after 17 cycles NFock= 17 Conv=0.70D-08 -V/T= 2.0062 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 0.000024791 -0.000095149 0.000052100 2 8 -0.000021850 0.000226996 -0.000069085 3 6 -0.000036593 -0.000164827 -0.000108505 4 6 -0.000081987 -0.000020731 0.000117892 5 6 0.000156794 -0.000337902 0.000053827 6 6 -0.000069010 0.000694262 0.000200659 7 6 0.000301922 0.000147791 -0.000775062 8 6 -0.000901006 0.000925039 0.000179881 9 6 0.000712407 0.000247583 -0.000023996 10 6 -0.000290747 -0.000301636 -0.000274411 11 6 0.000233161 0.000028921 -0.000092637 12 6 -0.000422065 -0.000052945 -0.000027428 13 6 0.000301539 0.000109973 0.000152335 14 6 -0.000447655 0.000098243 0.000399988 15 1 0.000015545 0.000013650 0.000044508 16 1 0.000019881 0.000000770 0.000012248 17 7 0.000474255 0.000039995 0.000042618 18 8 -0.000166451 0.000105027 -0.000038833 19 8 -0.000127434 -0.000131535 0.000002814 20 1 0.000010611 0.000036975 -0.000029204 21 1 0.000019712 -0.000005665 0.000055861 22 1 -0.000093730 0.000194536 -0.000230721 23 1 -0.000019587 -0.000437483 0.000268032 24 6 0.000204257 0.000082356 -0.000124447 25 6 0.000039966 -0.000021993 0.000072204 26 1 0.000006961 0.000026946 -0.000015068 27 1 0.000033132 -0.000087352 0.000042049 28 1 0.000081113 -0.000146918 0.000144208 29 1 0.000000721 -0.000075053 0.000013170 30 1 0.000008459 -0.000046915 0.000016891 31 1 -0.000035028 0.000011626 0.000023280 32 1 0.000047690 0.000029286 -0.000027223 33 8 -0.000731285 0.000238923 -0.000035123 34 1 0.000351760 0.000285944 -0.000185075 35 1 0.001874271 -0.002008258 -0.000753261 36 8 -0.001205675 -0.000282308 0.002072676 37 1 -0.000268847 0.000671828 -0.001157162 ------------------------------------------------------------------- Cartesian Forces: Max 0.002072676 RMS 0.000447549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002016784 RMS 0.000288522 Search for a saddle point. Step number 97 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 96 97 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06013 0.00002 0.00207 0.00274 0.00387 Eigenvalues --- 0.00389 0.00607 0.00676 0.01365 0.01463 Eigenvalues --- 0.01695 0.01707 0.01764 0.01801 0.01838 Eigenvalues --- 0.01994 0.02049 0.02091 0.02152 0.02295 Eigenvalues --- 0.02310 0.02397 0.02444 0.02584 0.02748 Eigenvalues --- 0.02796 0.02810 0.02866 0.03216 0.04303 Eigenvalues --- 0.04829 0.05402 0.05738 0.06404 0.07058 Eigenvalues --- 0.07648 0.07847 0.08309 0.08406 0.09556 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11416 Eigenvalues --- 0.11739 0.11771 0.12382 0.12460 0.12558 Eigenvalues --- 0.12904 0.15354 0.16140 0.17132 0.17324 Eigenvalues --- 0.17841 0.18082 0.18211 0.18418 0.18851 Eigenvalues --- 0.19433 0.19830 0.21163 0.21789 0.21917 Eigenvalues --- 0.22206 0.24267 0.25593 0.27994 0.29328 Eigenvalues --- 0.32083 0.32687 0.33004 0.33155 0.33985 Eigenvalues --- 0.34124 0.34296 0.34549 0.35490 0.35682 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36520 Eigenvalues --- 0.36713 0.36786 0.37435 0.39418 0.40388 Eigenvalues --- 0.41149 0.41963 0.44202 0.44872 0.45250 Eigenvalues --- 0.45912 0.46427 0.49086 0.49880 0.50387 Eigenvalues --- 0.51797 0.52327 0.52380 0.52583 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 -0.82145 0.52495 -0.05928 -0.05819 -0.05690 A30 D36 D44 R16 R17 1 -0.05588 -0.05449 -0.05197 0.04943 -0.04831 RFO step: Lambda0=5.174360830D-07 Lambda=-6.34897800D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10448515 RMS(Int)= 0.00211530 Iteration 2 RMS(Cart)= 0.00478432 RMS(Int)= 0.00001742 Iteration 3 RMS(Cart)= 0.00000744 RMS(Int)= 0.00001721 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70218 -0.00003 0.00000 0.00007 0.00007 2.70225 R2 2.06703 0.00000 0.00000 -0.00002 -0.00002 2.06701 R3 2.07817 -0.00001 0.00000 -0.00000 -0.00000 2.07817 R4 2.07821 -0.00000 0.00000 -0.00009 -0.00009 2.07812 R5 2.58826 -0.00005 0.00000 -0.00030 -0.00030 2.58795 R6 2.65139 -0.00005 0.00000 0.00051 0.00051 2.65190 R7 2.65255 0.00008 0.00000 -0.00031 -0.00031 2.65224 R8 2.64645 0.00008 0.00000 -0.00056 -0.00056 2.64589 R9 2.05467 0.00002 0.00000 0.00002 0.00002 2.05469 R10 2.64668 -0.00006 0.00000 0.00047 0.00048 2.64715 R11 2.05982 -0.00005 0.00000 0.00002 0.00002 2.05984 R12 2.87397 -0.00036 0.00000 -0.00171 -0.00171 2.87226 R13 2.65383 -0.00022 0.00000 -0.00047 -0.00047 2.65336 R14 2.87136 0.00012 0.00000 -0.00292 -0.00292 2.86844 R15 2.08231 -0.00011 0.00000 -0.00080 -0.00079 2.08152 R16 2.75743 0.00029 0.00000 0.00193 0.00192 2.75935 R17 2.75800 0.00034 0.00000 0.00148 0.00148 2.75949 R18 2.07594 0.00004 0.00000 0.00022 0.00022 2.07616 R19 2.46670 0.00076 0.00000 0.00443 0.00443 2.47112 R20 2.69125 -0.00030 0.00000 -0.00109 -0.00109 2.69016 R21 2.69117 -0.00039 0.00000 0.00006 0.00006 2.69123 R22 2.61553 0.00012 0.00000 0.00085 0.00085 2.61638 R23 2.05682 0.00001 0.00000 -0.00029 -0.00029 2.05654 R24 2.66117 -0.00017 0.00000 -0.00095 -0.00095 2.66022 R25 2.05433 0.00002 0.00000 0.00002 0.00002 2.05435 R26 2.66136 -0.00019 0.00000 0.00001 0.00001 2.66137 R27 2.70400 0.00018 0.00000 0.00070 0.00070 2.70469 R28 2.61439 0.00022 0.00000 -0.00013 -0.00013 2.61425 R29 2.05440 0.00001 0.00000 -0.00000 -0.00000 2.05440 R30 2.06090 -0.00004 0.00000 -0.00004 -0.00004 2.06085 R31 2.35386 -0.00015 0.00000 -0.00023 -0.00023 2.35363 R32 2.35391 -0.00016 0.00000 -0.00029 -0.00029 2.35362 R33 3.92703 0.00008 0.00000 0.00494 0.00494 3.93196 R34 2.63456 -0.00001 0.00000 0.00051 0.00051 2.63508 R35 2.06170 0.00001 0.00000 0.00021 0.00021 2.06191 R36 2.05966 -0.00001 0.00000 -0.00004 -0.00004 2.05962 R37 1.82792 0.00000 0.00000 -0.00009 -0.00009 1.82782 R38 2.55651 0.00086 0.00000 0.00566 0.00566 2.56217 R39 1.82841 -0.00080 0.00000 -0.00112 -0.00112 1.82728 A1 1.84580 0.00001 0.00000 -0.00003 -0.00003 1.84577 A2 1.93920 -0.00000 0.00000 0.00017 0.00017 1.93937 A3 1.93975 -0.00002 0.00000 -0.00028 -0.00028 1.93947 A4 1.91199 0.00001 0.00000 0.00001 0.00001 1.91200 A5 1.91188 0.00001 0.00000 0.00010 0.00010 1.91198 A6 1.91399 -0.00000 0.00000 0.00003 0.00003 1.91402 A7 2.06106 -0.00005 0.00000 0.00017 0.00017 2.06124 A8 2.17251 0.00003 0.00000 -0.00019 -0.00019 2.17232 A9 2.02511 -0.00002 0.00000 0.00011 0.00011 2.02523 A10 2.08555 -0.00001 0.00000 0.00008 0.00008 2.08563 A11 2.08638 -0.00002 0.00000 0.00009 0.00009 2.08647 A12 2.11566 0.00001 0.00000 -0.00035 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A50 2.07833 -0.00003 0.00000 -0.00021 -0.00021 2.07812 A51 2.12693 0.00013 0.00000 0.00045 0.00045 2.12738 A52 2.11955 -0.00003 0.00000 0.00048 0.00048 2.12003 A53 2.08671 0.00001 0.00000 -0.00034 -0.00034 2.08637 A54 2.07693 0.00002 0.00000 -0.00013 -0.00013 2.07679 A55 2.09472 0.00000 0.00000 -0.00040 -0.00040 2.09431 A56 2.07829 0.00001 0.00000 0.00020 0.00020 2.07849 A57 2.11015 -0.00001 0.00000 0.00022 0.00022 2.11037 A58 1.87891 0.00035 0.00000 0.00402 0.00393 1.88284 A59 1.63860 0.00023 0.00000 -0.01138 -0.01129 1.62731 A60 1.84519 -0.00202 0.00000 -0.03816 -0.03816 1.80703 A61 3.13486 -0.00126 0.00000 -0.02180 -0.02183 3.11304 A62 3.10560 0.00172 0.00000 0.02592 0.02590 3.13150 D1 -3.12097 -0.00010 0.00000 -0.01865 -0.01865 -3.13963 D2 -1.04769 -0.00009 0.00000 -0.01857 -0.01857 -1.06627 D3 1.08878 -0.00011 0.00000 -0.01861 -0.01861 1.07017 D4 -0.01946 0.00004 0.00000 0.01965 0.01965 0.00019 D5 3.11572 0.00011 0.00000 0.02098 0.02097 3.13669 D6 -3.14146 0.00002 0.00000 -0.00036 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1.89254 -0.00006 0.00000 0.11114 0.11114 2.00368 D26 -0.22571 0.00035 0.00000 0.11671 0.11670 -0.10901 D27 -2.27128 0.00028 0.00000 0.11629 0.11630 -2.15498 D28 0.01358 -0.00011 0.00000 -0.00336 -0.00336 0.01022 D29 -3.12592 -0.00014 0.00000 -0.00621 -0.00621 -3.13213 D30 3.13995 0.00015 0.00000 -0.00080 -0.00080 3.13915 D31 0.00044 0.00012 0.00000 -0.00365 -0.00365 -0.00321 D32 3.10702 0.00043 0.00000 0.05898 0.05897 -3.11719 D33 0.83389 0.00042 0.00000 0.05962 0.05961 0.89351 D34 -1.12623 0.00048 0.00000 0.07313 0.07317 -1.05307 D35 -1.08064 -0.00000 0.00000 0.05276 0.05275 -1.02789 D36 2.92943 -0.00002 0.00000 0.05340 0.05339 2.98281 D37 0.96930 0.00005 0.00000 0.06691 0.06694 1.03624 D38 0.96957 0.00016 0.00000 0.05456 0.05454 1.02411 D39 -1.30355 0.00015 0.00000 0.05520 0.05518 -1.24837 D40 3.01951 0.00022 0.00000 0.06871 0.06874 3.08824 D41 0.88928 0.00030 0.00000 0.03090 0.03091 0.92019 D42 3.05163 0.00003 0.00000 0.03802 0.03803 3.08966 D43 0.58372 -0.00003 0.00000 -0.05501 -0.05500 0.52872 D44 -2.64767 -0.00009 0.00000 -0.05433 -0.05431 -2.70198 D45 2.85395 -0.00012 0.00000 -0.05433 -0.05434 2.79961 D46 -0.37744 -0.00018 0.00000 -0.05365 -0.05365 -0.43109 D47 -1.48266 -0.00040 0.00000 -0.07075 -0.07076 -1.55343 D48 1.56913 -0.00046 0.00000 -0.07007 -0.07008 1.49906 D49 -2.47802 0.00000 0.00000 -0.05966 -0.05953 -2.53755 D50 -0.27112 -0.00024 0.00000 -0.05358 -0.05364 -0.32477 D51 1.76230 0.00023 0.00000 -0.05290 -0.05297 1.70934 D52 3.04989 -0.00000 0.00000 0.00259 0.00259 3.05248 D53 -0.09310 -0.00002 0.00000 -0.00048 -0.00048 -0.09358 D54 -0.00477 0.00007 0.00000 0.00209 0.00209 -0.00269 D55 3.13542 0.00005 0.00000 -0.00098 -0.00098 3.13444 D56 -3.05372 0.00003 0.00000 -0.00210 -0.00210 -3.05582 D57 0.09309 0.00001 0.00000 -0.00371 -0.00371 0.08938 D58 0.00369 -0.00003 0.00000 -0.00122 -0.00122 0.00247 D59 -3.13268 -0.00005 0.00000 -0.00283 -0.00283 -3.13552 D60 0.00325 -0.00005 0.00000 -0.00148 -0.00148 0.00177 D61 -3.14076 -0.00004 0.00000 -0.00408 -0.00408 3.13834 D62 -3.13696 -0.00004 0.00000 0.00155 0.00155 -3.13542 D63 0.00221 -0.00003 0.00000 -0.00105 -0.00105 0.00116 D64 -0.00043 0.00001 0.00000 -0.00006 -0.00007 -0.00049 D65 3.13632 0.00002 0.00000 -0.00024 -0.00024 3.13607 D66 -3.13963 -0.00000 0.00000 0.00250 0.00250 -3.13713 D67 -0.00288 0.00001 0.00000 0.00232 0.00232 -0.00056 D68 -0.00064 0.00003 0.00000 0.00091 0.00091 0.00027 D69 3.13280 0.00002 0.00000 0.00231 0.00231 3.13511 D70 -3.13738 0.00002 0.00000 0.00109 0.00109 -3.13630 D71 -0.00394 0.00001 0.00000 0.00249 0.00249 -0.00145 D72 3.12618 0.00008 0.00000 0.01270 0.01270 3.13888 D73 -0.01396 0.00005 0.00000 0.01233 0.01233 -0.00164 D74 -0.02024 0.00009 0.00000 0.01252 0.01252 -0.00772 D75 3.12280 0.00006 0.00000 0.01215 0.01215 3.13495 D76 -0.00109 -0.00001 0.00000 -0.00023 -0.00023 -0.00132 D77 3.13527 0.00001 0.00000 0.00139 0.00139 3.13666 D78 -3.13443 -0.00001 0.00000 -0.00165 -0.00165 -3.13608 D79 0.00193 0.00002 0.00000 -0.00003 -0.00003 0.00190 D80 -2.07782 -0.00034 0.00000 -0.03179 -0.03181 -2.10963 D81 -0.00868 0.00008 0.00000 0.00298 0.00298 -0.00570 D82 -3.14142 0.00003 0.00000 -0.00032 -0.00032 3.14145 D83 3.13083 0.00011 0.00000 0.00582 0.00582 3.13665 D84 -0.00191 0.00006 0.00000 0.00252 0.00251 0.00061 Item Value Threshold Converged? Maximum Force 0.002017 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.440427 0.001800 NO RMS Displacement 0.105290 0.001200 NO Predicted change in Energy=-3.662588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.025914 -0.973661 -0.767335 2 8 0 -6.329070 -0.294685 0.280619 3 6 0 -4.990813 -0.055159 0.115732 4 6 0 -4.250301 -0.430796 -1.015576 5 6 0 -2.883496 -0.133183 -1.076188 6 6 0 -2.227705 0.533838 -0.033451 7 6 0 -0.745114 0.860085 -0.108906 8 6 0 0.134502 -0.376983 -0.108041 9 6 0 1.582542 -0.192339 -0.146004 10 6 0 2.241708 0.936045 0.418624 11 6 0 3.622294 1.032587 0.458325 12 6 0 4.408535 -0.007038 -0.073370 13 6 0 3.796008 -1.140308 -0.642508 14 6 0 2.415261 -1.220206 -0.673483 15 1 0 1.946496 -2.098001 -1.119634 16 1 0 4.411555 -1.935277 -1.056037 17 7 0 5.836059 0.091094 -0.040853 18 8 0 6.516947 -0.838862 -0.512888 19 8 0 6.361778 1.103221 0.459593 20 1 0 4.107122 1.904037 0.891147 21 1 0 1.653755 1.754131 0.830184 22 1 0 -0.195038 -1.095585 -0.870969 23 1 0 -0.502430 1.488606 0.762503 24 6 0 -2.989898 0.908445 1.084681 25 6 0 -4.351431 0.619031 1.167631 26 1 0 -4.934461 0.913959 2.039975 27 1 0 -2.510436 1.437345 1.909854 28 1 0 -2.325369 -0.426266 -1.965425 29 1 0 -4.718713 -0.949134 -1.848720 30 1 0 -8.063333 -1.054690 -0.430252 31 1 0 -6.987375 -0.400401 -1.705027 32 1 0 -6.612647 -1.979482 -0.931238 33 8 0 -0.456597 1.634766 -1.312556 34 1 0 -1.054727 2.394759 -1.327022 35 1 0 -0.098828 -1.013304 1.010276 36 8 0 -0.376875 -1.685304 2.154574 37 1 0 0.474530 -2.070143 2.403597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429967 0.000000 3 C 2.401059 1.369486 0.000000 4 C 2.839076 2.453554 1.403325 0.000000 5 C 4.238091 3.706614 2.422302 1.400144 0.000000 6 C 5.082711 4.195985 2.829124 2.446627 1.400813 7 C 6.576062 5.715399 4.349034 3.843795 2.548508 8 C 7.215417 6.475770 5.140283 4.478059 3.178846 9 C 8.666142 7.923767 6.579994 5.902124 4.562262 10 C 9.536366 8.659791 7.306408 6.787589 5.444761 11 C 10.904659 10.041059 8.688278 8.141967 6.785208 12 C 11.496198 10.747289 9.401374 8.720251 7.361744 13 C 10.823924 10.202178 8.885983 8.086141 6.768910 14 C 9.444859 8.844785 7.538576 6.720856 5.424077 15 H 9.049441 8.584733 7.336593 6.417997 5.214520 16 H 11.481452 10.947110 9.659835 8.791635 7.514367 17 N 12.926400 12.175489 10.828993 10.146779 8.783670 18 O 13.545922 12.882001 11.551533 10.786698 9.443708 19 O 13.603275 12.768861 11.416717 10.823380 9.453169 20 H 11.617925 10.682754 9.338744 8.884456 7.542507 21 H 9.237401 8.259853 6.923457 6.560383 5.270945 22 H 6.832749 6.292372 5.005549 4.111935 2.862890 23 H 7.138557 6.112452 4.790313 4.570799 3.417668 24 C 4.823039 3.639245 2.423026 2.791641 2.401179 25 C 3.665190 2.352174 1.403508 2.424615 2.784849 26 H 3.977219 2.549723 2.155243 3.407760 3.874717 27 H 5.776662 4.498478 3.405688 3.882682 3.394433 28 H 4.881616 4.592564 3.401989 2.146531 1.090021 29 H 2.548170 2.748752 2.175386 1.087296 2.151883 30 H 1.093814 2.022526 3.276819 3.907821 5.300672 31 H 1.099718 2.094596 2.724081 2.822736 4.160368 32 H 1.099695 2.094649 2.725713 2.825990 4.163700 33 O 7.089222 6.383332 5.045292 4.329773 3.011868 34 H 6.878559 6.134845 4.855555 4.276968 3.130145 35 H 7.151642 6.313852 5.064560 4.655977 3.589195 36 O 7.297513 6.393289 5.301195 5.160142 4.373791 37 H 8.216674 7.344947 6.258151 6.058236 5.209323 6 7 8 9 10 6 C 0.000000 7 C 1.519936 0.000000 8 C 2.532821 1.517915 0.000000 9 C 3.880461 2.554791 1.460258 0.000000 10 C 4.510188 3.034002 2.538057 1.423571 0.000000 11 C 5.891780 4.407466 3.804254 2.454841 1.384526 12 C 6.658365 5.226210 4.290154 2.832994 2.413836 13 C 6.281626 4.990801 3.778219 2.458575 2.802336 14 C 5.004342 3.825484 2.496519 1.424137 2.423270 15 H 5.052754 4.125119 2.696023 2.170706 3.414501 16 H 7.156953 5.941578 4.649748 3.445186 3.889389 17 N 8.075913 6.626298 5.721133 4.264247 3.720809 18 O 8.864711 7.469080 6.411929 4.990086 4.721830 19 O 8.622442 7.133738 6.425899 4.988620 4.123664 20 H 6.546935 5.063017 4.688618 3.441508 2.154079 21 H 4.159413 2.726863 2.780296 2.178707 1.088272 22 H 2.736456 2.169786 1.098656 2.121607 3.424661 23 H 2.126428 1.101493 2.154983 2.828086 2.820261 24 C 1.404097 2.542841 3.582846 4.861431 5.273907 25 C 2.441326 3.833168 4.768961 6.131557 6.643116 26 H 3.430760 4.708632 5.654634 6.962307 7.357083 27 H 2.161642 2.743170 3.789378 4.861573 5.005791 28 H 2.159597 2.756550 3.082737 4.317034 5.328956 29 H 3.420457 4.699969 5.187583 6.570981 7.559246 30 H 6.060976 7.571391 8.232109 9.688516 10.529838 31 H 5.130441 6.565230 7.298770 8.713054 9.564097 32 H 5.133276 6.570184 6.983529 8.424464 9.419237 33 O 2.446421 1.460187 2.418138 2.976113 3.281166 34 H 2.551907 1.983655 3.253112 3.878539 4.005198 35 H 2.831101 2.275927 1.307663 2.199539 3.102922 36 O 3.624585 3.426069 2.663201 3.370596 4.091695 37 H 4.474594 4.048017 3.048071 3.354743 4.012506 11 12 13 14 15 11 C 0.000000 12 C 1.407727 0.000000 13 C 2.442023 1.408335 0.000000 14 C 2.795173 2.409369 1.383404 0.000000 15 H 3.885721 3.395355 2.136708 1.090557 0.000000 16 H 3.424097 2.164197 1.087144 2.154731 2.471242 17 N 2.456897 1.431262 2.457672 3.717740 4.591798 18 O 3.581144 2.308789 2.740654 4.122505 4.779393 19 O 2.740395 2.309087 3.582070 4.717751 5.677719 20 H 1.087115 2.161793 3.422999 3.882185 4.972711 21 H 2.129331 3.392188 3.890481 3.418712 4.327402 22 H 4.568168 4.797290 3.997830 2.620723 2.377570 23 H 4.160989 5.201271 5.230852 4.232333 4.733226 24 C 6.642952 7.544270 7.295827 6.069434 6.185928 25 C 8.015886 8.869558 8.529516 7.249870 7.230334 26 H 8.702513 9.623203 9.361453 8.120093 8.148779 27 H 6.315152 7.341089 7.275306 6.164308 6.445209 28 H 6.586160 7.007217 6.303271 4.977250 4.664642 29 H 8.878179 9.345912 8.601858 7.235208 6.802681 30 H 11.903788 12.520880 11.861549 10.482723 10.087637 31 H 10.922390 11.518846 10.860835 9.494509 9.112550 32 H 10.759064 11.229111 10.446419 9.063446 8.562037 33 O 4.487315 5.282104 5.121977 4.099616 4.443605 34 H 5.188207 6.098156 6.041099 5.053306 5.406962 35 H 4.282181 4.743753 4.232916 3.032903 3.145860 36 O 5.124211 5.538995 5.053082 4.001280 4.035940 37 H 4.829020 5.086076 4.601691 3.735940 3.818457 16 17 18 19 20 16 H 0.000000 17 N 2.676937 0.000000 18 O 2.435121 1.245489 0.000000 19 O 3.915734 1.245483 2.177495 0.000000 20 H 4.315615 2.672940 3.911786 2.431259 0.000000 21 H 4.977452 4.584328 5.672574 4.767232 2.458698 22 H 4.686153 6.202535 6.726431 7.042513 5.532754 23 H 6.259178 6.540250 7.504358 6.881688 4.630022 24 C 8.212852 8.934899 9.797215 9.374568 7.169125 25 C 9.394632 10.272493 11.093748 10.747493 8.560070 26 H 10.249461 11.000502 11.862725 11.407824 9.167894 27 H 8.251367 8.676499 9.620003 8.996171 6.711754 28 H 6.963494 8.401223 8.970321 9.148036 7.413991 29 H 9.217516 10.758888 11.315328 11.502945 9.671753 30 H 12.521576 13.951974 14.582112 14.612742 12.594449 31 H 11.520097 12.940305 13.563928 13.606849 11.624905 32 H 11.024997 12.651101 13.185685 13.407952 11.546266 33 O 6.042344 6.602854 7.442354 7.064934 5.075072 34 H 6.978745 7.378620 8.273413 7.737222 5.639660 35 H 5.046112 6.127598 6.791094 6.820731 5.120067 36 O 5.770578 6.824665 7.440202 7.487208 5.880973 37 H 5.242845 6.276327 6.821492 6.964847 5.592614 21 22 23 24 25 21 H 0.000000 22 H 3.799058 0.000000 23 H 2.173527 3.072583 0.000000 24 C 4.726888 3.956254 2.574467 0.000000 25 C 6.120832 4.936740 3.966749 1.394422 0.000000 26 H 6.750857 5.913881 4.648123 2.166550 1.089903 27 H 4.313529 4.416988 2.313251 1.091114 2.147043 28 H 5.329446 2.486791 3.798872 3.395025 3.874741 29 H 7.422433 4.630451 5.526129 3.878690 3.419417 30 H 10.193134 7.880734 8.065871 5.647005 4.374105 31 H 9.259505 6.878573 7.191075 5.047313 4.029840 32 H 9.239907 6.478473 7.227112 5.052560 4.033686 33 O 3.009846 2.778171 2.080706 3.562569 4.727872 34 H 3.521337 3.623473 2.343557 3.430791 4.499418 35 H 3.280653 1.885500 2.546338 3.472310 4.557841 36 O 4.207991 3.087837 3.468044 3.834070 4.699054 37 H 4.300148 3.481503 4.038853 4.755395 5.661199 26 27 28 29 30 26 H 0.000000 27 H 2.483296 0.000000 28 H 4.964553 4.304077 0.000000 29 H 4.317361 4.969773 2.452571 0.000000 30 H 4.446059 6.520813 5.972931 3.634512 0.000000 31 H 4.468449 6.040501 4.669344 2.338500 1.791880 32 H 4.473971 6.047698 4.675765 2.343156 1.791847 33 O 5.640061 3.826377 2.857691 5.012947 8.116284 34 H 5.346192 3.676016 3.159157 4.987844 7.862790 35 H 5.306408 3.553980 3.762565 5.433351 8.093835 36 O 5.247941 3.789843 4.728233 5.951458 8.133919 37 H 6.188236 4.632092 5.443355 6.805044 9.053008 31 32 33 34 35 31 H 0.000000 32 H 1.797962 0.000000 33 O 6.851787 7.148786 0.000000 34 H 6.569027 7.083863 0.967242 0.000000 35 H 7.429710 6.865334 3.540597 4.241651 0.000000 36 O 7.761842 6.963736 4.801064 5.406284 1.355843 37 H 8.680371 7.833098 5.329460 6.015936 1.840377 36 37 36 O 0.000000 37 H 0.966956 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.004569 -0.943945 -0.574906 2 8 0 -6.290108 -0.112669 0.343425 3 6 0 -4.948311 0.069651 0.138896 4 6 0 -4.220305 -0.504676 -0.914420 5 6 0 -2.848380 -0.248181 -1.025929 6 6 0 -2.175215 0.571238 -0.110681 7 6 0 -0.687049 0.851207 -0.241781 8 6 0 0.168868 -0.385156 -0.034709 9 6 0 1.619967 -0.237801 -0.105059 10 6 0 2.303079 0.956165 0.261490 11 6 0 3.685420 1.031016 0.282568 12 6 0 4.449280 -0.098171 -0.068358 13 6 0 3.812684 -1.298620 -0.438598 14 6 0 2.430538 -1.355600 -0.453864 15 1 0 1.943106 -2.286431 -0.745886 16 1 0 4.411082 -2.163521 -0.713820 17 7 0 5.878547 -0.023874 -0.054693 18 8 0 6.539435 -1.032908 -0.365049 19 8 0 6.425729 1.047351 0.268255 20 1 0 4.188731 1.953046 0.562493 21 1 0 1.732701 1.842984 0.530857 22 1 0 -0.177800 -1.214890 -0.665904 23 1 0 -0.428435 1.612029 0.511582 24 6 0 -2.924978 1.142765 0.929848 25 6 0 -4.291373 0.897994 1.061997 26 1 0 -4.864656 1.346289 1.873333 27 1 0 -2.431739 1.793022 1.654010 28 1 0 -2.300037 -0.697004 -1.854195 29 1 0 -4.702331 -1.146075 -1.648227 30 1 0 -8.041776 -0.947055 -0.227601 31 1 0 -6.959456 -0.536822 -1.595491 32 1 0 -6.611273 -1.970885 -0.568408 33 8 0 -0.389401 1.407404 -1.558670 34 1 0 -0.973024 2.165755 -1.699543 35 1 0 -0.071366 -0.820357 1.174782 36 8 0 -0.356866 -1.285498 2.415928 37 1 0 0.488203 -1.639708 2.724794 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0511527 0.0959181 0.0952903 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.6433128418 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.33D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.878151 -0.478383 0.000848 -0.000335 Ang= -57.16 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25913163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 673 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1951 1401. Error on total polarization charges = 0.02693 SCF Done: E(RB3LYP) = -1012.24781416 A.U. after 17 cycles NFock= 17 Conv=0.20D-08 -V/T= 2.0062 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 -0.000000091 -0.000016326 -0.000001247 2 8 0.000001373 0.000032583 -0.000021986 3 6 0.000006093 -0.000018256 0.000059513 4 6 0.000050365 -0.000005151 -0.000046048 5 6 0.000037940 -0.000189472 0.000074015 6 6 -0.000062546 0.000138809 0.000088462 7 6 -0.000128834 -0.000157711 0.000248174 8 6 0.000093326 0.000128545 -0.000225064 9 6 -0.000091667 -0.000048893 0.000136505 10 6 0.000033771 0.000103455 -0.000056742 11 6 -0.000048490 0.000008051 0.000001587 12 6 0.000058068 -0.000003155 -0.000007013 13 6 -0.000029460 -0.000015636 -0.000000984 14 6 0.000064533 -0.000060938 0.000039380 15 1 -0.000004695 -0.000003517 -0.000002742 16 1 -0.000003495 0.000000857 -0.000002173 17 7 -0.000059104 -0.000000629 -0.000008341 18 8 0.000042190 -0.000011928 -0.000017200 19 8 0.000006550 0.000008061 0.000028205 20 1 -0.000006926 -0.000002671 -0.000004309 21 1 -0.000003053 -0.000001400 -0.000004950 22 1 -0.000009819 0.000055723 -0.000095168 23 1 0.000083592 -0.000049704 0.000034296 24 6 -0.000041049 0.000120680 -0.000179387 25 6 -0.000020965 -0.000036172 0.000007375 26 1 -0.000005769 -0.000002538 0.000000570 27 1 0.000005562 0.000013815 -0.000010470 28 1 0.000031508 0.000007318 -0.000050318 29 1 0.000002275 0.000010573 0.000015066 30 1 0.000003184 -0.000004793 0.000002520 31 1 -0.000005976 0.000005288 -0.000012624 32 1 -0.000003502 -0.000002910 -0.000008642 33 8 -0.000046992 0.000001837 -0.000110937 34 1 0.000020936 0.000014269 0.000042583 35 1 -0.000089247 -0.000021139 0.000089266 36 8 0.000111719 0.000010640 0.000028261 37 1 0.000008694 -0.000007566 -0.000029433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000248174 RMS 0.000064125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334444 RMS 0.000055510 Search for a saddle point. Step number 98 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 94 95 96 97 98 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06013 0.00017 0.00192 0.00339 0.00385 Eigenvalues --- 0.00390 0.00608 0.00675 0.01365 0.01463 Eigenvalues --- 0.01695 0.01707 0.01764 0.01801 0.01838 Eigenvalues --- 0.01994 0.02050 0.02091 0.02152 0.02295 Eigenvalues --- 0.02310 0.02398 0.02445 0.02582 0.02749 Eigenvalues --- 0.02796 0.02811 0.02866 0.03217 0.04302 Eigenvalues --- 0.04840 0.05401 0.05793 0.06396 0.07124 Eigenvalues --- 0.07658 0.07845 0.08309 0.08406 0.09561 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11418 Eigenvalues --- 0.11739 0.11772 0.12385 0.12460 0.12558 Eigenvalues --- 0.12910 0.15346 0.16131 0.17132 0.17324 Eigenvalues --- 0.17837 0.18082 0.18217 0.18418 0.18851 Eigenvalues --- 0.19433 0.19834 0.21182 0.21788 0.21916 Eigenvalues --- 0.22207 0.24267 0.25593 0.27994 0.29329 Eigenvalues --- 0.32083 0.32687 0.33004 0.33155 0.33953 Eigenvalues --- 0.34104 0.34294 0.34549 0.35490 0.35682 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36521 Eigenvalues --- 0.36713 0.36786 0.37435 0.39419 0.40387 Eigenvalues --- 0.41149 0.41963 0.44202 0.44872 0.45249 Eigenvalues --- 0.45912 0.46427 0.49086 0.49880 0.50385 Eigenvalues --- 0.51797 0.52327 0.52382 0.52583 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82143 -0.52492 0.05973 0.05785 0.05662 A30 D36 D44 R16 R17 1 0.05607 0.05417 0.05240 -0.04938 0.04830 RFO step: Lambda0=6.813124582D-08 Lambda=-4.33796854D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03315325 RMS(Int)= 0.00037292 Iteration 2 RMS(Cart)= 0.00056451 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70225 0.00002 0.00000 0.00015 0.00015 2.70240 R2 2.06701 -0.00000 0.00000 -0.00002 -0.00002 2.06699 R3 2.07817 0.00002 0.00000 0.00002 0.00002 2.07818 R4 2.07812 -0.00000 0.00000 -0.00004 -0.00004 2.07809 R5 2.58795 -0.00000 0.00000 -0.00029 -0.00029 2.58766 R6 2.65190 0.00002 0.00000 0.00049 0.00048 2.65238 R7 2.65224 -0.00001 0.00000 -0.00036 -0.00036 2.65189 R8 2.64589 -0.00005 0.00000 -0.00058 -0.00058 2.64531 R9 2.05469 -0.00002 0.00000 -0.00006 -0.00006 2.05463 R10 2.64715 0.00001 0.00000 0.00050 0.00050 2.64766 R11 2.05984 0.00005 0.00000 0.00014 0.00014 2.05998 R12 2.87226 -0.00002 0.00000 -0.00052 -0.00052 2.87175 R13 2.65336 -0.00008 0.00000 -0.00025 -0.00025 2.65311 R14 2.86844 -0.00004 0.00000 -0.00127 -0.00127 2.86717 R15 2.08152 -0.00002 0.00000 -0.00002 -0.00002 2.08150 R16 2.75935 0.00002 0.00000 0.00246 0.00246 2.76181 R17 2.75949 -0.00005 0.00000 -0.00029 -0.00029 2.75920 R18 2.07616 0.00003 0.00000 -0.00031 -0.00031 2.07585 R19 2.47112 0.00008 0.00000 -0.00043 -0.00043 2.47069 R20 2.69016 0.00003 0.00000 0.00009 0.00009 2.69025 R21 2.69123 0.00006 0.00000 0.00039 0.00039 2.69162 R22 2.61638 -0.00001 0.00000 0.00002 0.00002 2.61639 R23 2.05654 -0.00000 0.00000 -0.00007 -0.00007 2.05647 R24 2.66022 0.00005 0.00000 0.00006 0.00006 2.66028 R25 2.05435 -0.00001 0.00000 -0.00003 -0.00003 2.05432 R26 2.66137 0.00001 0.00000 0.00018 0.00018 2.66154 R27 2.70469 -0.00001 0.00000 -0.00020 -0.00020 2.70449 R28 2.61425 -0.00003 0.00000 -0.00024 -0.00024 2.61402 R29 2.05440 0.00000 0.00000 0.00000 0.00000 2.05441 R30 2.06085 0.00001 0.00000 0.00003 0.00003 2.06088 R31 2.35363 0.00004 0.00000 0.00011 0.00011 2.35375 R32 2.35362 0.00002 0.00000 0.00009 0.00009 2.35371 R33 3.93196 0.00004 0.00000 0.00104 0.00104 3.93300 R34 2.63508 0.00003 0.00000 0.00032 0.00032 2.63540 R35 2.06191 0.00000 0.00000 0.00010 0.00010 2.06200 R36 2.05962 0.00000 0.00000 -0.00002 -0.00002 2.05960 R37 1.82782 -0.00000 0.00000 -0.00000 -0.00000 1.82782 R38 2.56217 -0.00003 0.00000 0.00234 0.00234 2.56451 R39 1.82728 0.00000 0.00000 0.00003 0.00003 1.82731 A1 1.84577 -0.00001 0.00000 -0.00014 -0.00014 1.84563 A2 1.93937 -0.00000 0.00000 -0.00016 -0.00016 1.93921 A3 1.93947 0.00002 0.00000 0.00018 0.00018 1.93965 A4 1.91200 -0.00000 0.00000 0.00006 0.00006 1.91206 A5 1.91198 -0.00000 0.00000 -0.00007 -0.00007 1.91191 A6 1.91402 -0.00000 0.00000 0.00012 0.00012 1.91414 A7 2.06124 0.00002 0.00000 0.00023 0.00023 2.06147 A8 2.17232 -0.00002 0.00000 -0.00024 -0.00024 2.17207 A9 2.02523 0.00001 0.00000 0.00023 0.00023 2.02546 A10 2.08563 0.00000 0.00000 0.00001 0.00001 2.08564 A11 2.08647 -0.00001 0.00000 0.00012 0.00012 2.08659 A12 2.11531 -0.00000 0.00000 -0.00021 -0.00021 2.11511 A13 2.08140 0.00001 0.00000 0.00009 0.00009 2.08149 A14 2.12468 -0.00000 0.00000 0.00005 0.00005 2.12473 A15 2.06918 0.00001 0.00000 -0.00099 -0.00099 2.06819 A16 2.08931 -0.00001 0.00000 0.00093 0.00092 2.09023 A17 2.11987 -0.00024 0.00000 0.00062 0.00062 2.12049 A18 2.05521 0.00002 0.00000 -0.00030 -0.00031 2.05490 A19 2.10803 0.00022 0.00000 -0.00040 -0.00041 2.10763 A20 1.97175 0.00013 0.00000 0.00399 0.00399 1.97574 A21 1.87351 0.00006 0.00000 0.00080 0.00079 1.87431 A22 1.92573 -0.00012 0.00000 -0.00318 -0.00318 1.92255 A23 1.91443 -0.00002 0.00000 -0.00069 -0.00069 1.91373 A24 1.89478 -0.00008 0.00000 -0.00034 -0.00034 1.89444 A25 2.06187 0.00012 0.00000 0.00144 0.00144 2.06331 A26 1.93783 -0.00010 0.00000 0.00193 0.00193 1.93975 A27 1.86885 0.00010 0.00000 -0.00262 -0.00262 1.86623 A28 1.94131 -0.00001 0.00000 -0.00105 -0.00105 1.94026 A29 1.83455 -0.00018 0.00000 -0.00195 -0.00195 1.83259 A30 1.79473 0.00006 0.00000 0.00197 0.00197 1.79671 A31 2.15206 0.00007 0.00000 0.00110 0.00110 2.15316 A32 2.09231 -0.00007 0.00000 -0.00095 -0.00095 2.09136 A33 2.03560 -0.00000 0.00000 -0.00008 -0.00008 2.03552 A34 2.12747 -0.00003 0.00000 -0.00018 -0.00018 2.12728 A35 2.08942 0.00001 0.00000 0.00018 0.00018 2.08960 A36 2.06629 0.00002 0.00000 0.00001 0.00001 2.06629 A37 2.08817 0.00003 0.00000 0.00028 0.00028 2.08845 A38 2.10833 -0.00002 0.00000 -0.00016 -0.00016 2.10817 A39 2.08667 -0.00001 0.00000 -0.00012 -0.00012 2.08655 A40 2.09901 -0.00001 0.00000 -0.00013 -0.00013 2.09888 A41 2.09191 -0.00000 0.00000 0.00002 0.00002 2.09193 A42 2.09226 0.00001 0.00000 0.00011 0.00011 2.09237 A43 2.08245 -0.00001 0.00000 -0.00004 -0.00004 2.08241 A44 2.08965 0.00001 0.00000 0.00009 0.00009 2.08974 A45 2.11107 -0.00000 0.00000 -0.00004 -0.00004 2.11102 A46 2.13367 0.00002 0.00000 0.00015 0.00015 2.13382 A47 2.07274 -0.00001 0.00000 -0.00016 -0.00016 2.07258 A48 2.07677 -0.00001 0.00000 0.00000 0.00000 2.07678 A49 2.07768 0.00004 0.00000 0.00011 0.00011 2.07779 A50 2.07812 -0.00002 0.00000 0.00001 0.00001 2.07813 A51 2.12738 -0.00002 0.00000 -0.00012 -0.00012 2.12726 A52 2.12003 -0.00000 0.00000 0.00038 0.00039 2.12041 A53 2.08637 -0.00001 0.00000 -0.00027 -0.00027 2.08610 A54 2.07679 0.00001 0.00000 -0.00011 -0.00012 2.07668 A55 2.09431 -0.00001 0.00000 -0.00025 -0.00025 2.09406 A56 2.07849 0.00000 0.00000 0.00018 0.00018 2.07867 A57 2.11037 0.00001 0.00000 0.00007 0.00007 2.11044 A58 1.88284 -0.00003 0.00000 -0.00075 -0.00075 1.88209 A59 1.62731 -0.00002 0.00000 -0.00400 -0.00400 1.62332 A60 1.80703 -0.00005 0.00000 -0.00082 -0.00082 1.80621 A61 3.11304 0.00033 0.00000 0.00140 0.00140 3.11443 A62 3.13150 -0.00007 0.00000 0.00123 0.00123 3.13273 D1 -3.13963 -0.00001 0.00000 0.00153 0.00153 -3.13810 D2 -1.06627 -0.00002 0.00000 0.00143 0.00143 -1.06483 D3 1.07017 -0.00001 0.00000 0.00160 0.00160 1.07177 D4 0.00019 -0.00002 0.00000 -0.00404 -0.00405 -0.00385 D5 3.13669 -0.00004 0.00000 -0.00402 -0.00402 3.13267 D6 3.14137 -0.00003 0.00000 -0.00025 -0.00025 3.14111 D7 0.00073 -0.00002 0.00000 -0.00006 -0.00006 0.00067 D8 0.00503 -0.00000 0.00000 -0.00028 -0.00028 0.00475 D9 -3.13561 0.00001 0.00000 -0.00009 -0.00009 -3.13570 D10 -3.13888 0.00004 0.00000 0.00103 0.00103 -3.13785 D11 -0.00274 0.00002 0.00000 0.00104 0.00104 -0.00170 D12 -0.00211 0.00002 0.00000 0.00105 0.00105 -0.00106 D13 3.13403 -0.00001 0.00000 0.00107 0.00107 3.13510 D14 -0.00028 -0.00002 0.00000 -0.00080 -0.00080 -0.00107 D15 -3.13434 0.00002 0.00000 0.00122 0.00122 -3.13312 D16 3.14038 -0.00003 0.00000 -0.00099 -0.00099 3.13940 D17 0.00632 0.00001 0.00000 0.00103 0.00103 0.00735 D18 -3.13606 0.00003 0.00000 0.00794 0.00794 -3.12811 D19 -0.00722 0.00002 0.00000 0.00106 0.00106 -0.00616 D20 -0.00208 -0.00000 0.00000 0.00590 0.00590 0.00382 D21 3.12675 -0.00002 0.00000 -0.00098 -0.00098 3.12577 D22 -1.15106 0.00017 0.00000 0.05516 0.05516 -1.09590 D23 3.01944 0.00007 0.00000 0.05300 0.05300 3.07244 D24 0.97347 0.00007 0.00000 0.05519 0.05518 1.02866 D25 2.00368 0.00019 0.00000 0.06224 0.06225 2.06592 D26 -0.10901 0.00009 0.00000 0.06008 0.06008 -0.04893 D27 -2.15498 0.00009 0.00000 0.06227 0.06227 -2.09271 D28 0.01022 0.00000 0.00000 -0.00027 -0.00027 0.00995 D29 -3.13213 0.00001 0.00000 -0.00075 -0.00075 -3.13288 D30 3.13915 -0.00001 0.00000 -0.00709 -0.00709 3.13206 D31 -0.00321 -0.00001 0.00000 -0.00757 -0.00757 -0.01078 D32 -3.11719 -0.00009 0.00000 0.00209 0.00209 -3.11511 D33 0.89351 -0.00009 0.00000 0.00028 0.00028 0.89379 D34 -1.05307 -0.00016 0.00000 -0.00156 -0.00156 -1.05463 D35 -1.02789 0.00006 0.00000 0.00523 0.00523 -1.02266 D36 2.98281 0.00006 0.00000 0.00343 0.00343 2.98624 D37 1.03624 -0.00001 0.00000 0.00158 0.00158 1.03782 D38 1.02411 0.00004 0.00000 0.00372 0.00372 1.02783 D39 -1.24837 0.00004 0.00000 0.00191 0.00191 -1.24646 D40 3.08824 -0.00004 0.00000 0.00007 0.00007 3.08831 D41 0.92019 0.00003 0.00000 0.00650 0.00650 0.92669 D42 3.08966 0.00006 0.00000 0.00917 0.00917 3.09883 D43 0.52872 -0.00001 0.00000 -0.01093 -0.01093 0.51780 D44 -2.70198 0.00000 0.00000 -0.00994 -0.00994 -2.71192 D45 2.79961 -0.00005 0.00000 -0.00776 -0.00776 2.79185 D46 -0.43109 -0.00004 0.00000 -0.00677 -0.00677 -0.43786 D47 -1.55343 -0.00007 0.00000 -0.00694 -0.00693 -1.56036 D48 1.49906 -0.00006 0.00000 -0.00595 -0.00595 1.49311 D49 -2.53755 -0.00003 0.00000 0.03815 0.03815 -2.49940 D50 -0.32477 0.00004 0.00000 0.03673 0.03674 -0.28803 D51 1.70934 -0.00006 0.00000 0.03579 0.03579 1.74512 D52 3.05248 -0.00000 0.00000 -0.00009 -0.00009 3.05239 D53 -0.09358 0.00000 0.00000 0.00021 0.00021 -0.09338 D54 -0.00269 -0.00001 0.00000 -0.00100 -0.00100 -0.00369 D55 3.13444 -0.00000 0.00000 -0.00071 -0.00071 3.13373 D56 -3.05582 -0.00001 0.00000 -0.00084 -0.00084 -3.05667 D57 0.08938 -0.00001 0.00000 -0.00058 -0.00058 0.08879 D58 0.00247 0.00000 0.00000 0.00014 0.00014 0.00261 D59 -3.13552 0.00001 0.00000 0.00040 0.00040 -3.13511 D60 0.00177 0.00001 0.00000 0.00101 0.00101 0.00278 D61 3.13834 0.00001 0.00000 0.00030 0.00030 3.13865 D62 -3.13542 0.00000 0.00000 0.00072 0.00072 -3.13470 D63 0.00116 -0.00000 0.00000 0.00001 0.00001 0.00117 D64 -0.00049 -0.00000 0.00000 -0.00014 -0.00014 -0.00063 D65 3.13607 0.00000 0.00000 -0.00008 -0.00008 3.13599 D66 -3.13713 0.00000 0.00000 0.00056 0.00056 -3.13657 D67 -0.00056 0.00000 0.00000 0.00062 0.00062 0.00005 D68 0.00027 -0.00001 0.00000 -0.00069 -0.00069 -0.00043 D69 3.13511 -0.00000 0.00000 -0.00033 -0.00033 3.13478 D70 -3.13630 -0.00001 0.00000 -0.00075 -0.00075 -3.13705 D71 -0.00145 -0.00001 0.00000 -0.00038 -0.00038 -0.00184 D72 3.13888 0.00001 0.00000 0.00327 0.00327 -3.14103 D73 -0.00164 0.00002 0.00000 0.00346 0.00346 0.00183 D74 -0.00772 0.00001 0.00000 0.00333 0.00333 -0.00439 D75 3.13495 0.00002 0.00000 0.00352 0.00352 3.13847 D76 -0.00132 0.00001 0.00000 0.00068 0.00068 -0.00063 D77 3.13666 -0.00000 0.00000 0.00042 0.00042 3.13708 D78 -3.13608 0.00000 0.00000 0.00031 0.00031 -3.13577 D79 0.00190 -0.00000 0.00000 0.00005 0.00005 0.00195 D80 -2.10963 0.00001 0.00000 -0.00623 -0.00623 -2.11585 D81 -0.00570 -0.00002 0.00000 -0.00078 -0.00078 -0.00648 D82 3.14145 0.00000 0.00000 -0.00080 -0.00080 3.14065 D83 3.13665 -0.00003 0.00000 -0.00030 -0.00030 3.13634 D84 0.00061 0.00000 0.00000 -0.00032 -0.00032 0.00029 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.152180 0.001800 NO RMS Displacement 0.033152 0.001200 NO Predicted change in Energy=-2.220559D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.025643 -0.976337 -0.768851 2 8 0 -6.338440 -0.268317 0.266279 3 6 0 -4.996937 -0.041227 0.111783 4 6 0 -4.242988 -0.460551 -0.995362 5 6 0 -2.874254 -0.171848 -1.047915 6 6 0 -2.229062 0.529817 -0.021067 7 6 0 -0.746362 0.855337 -0.091865 8 6 0 0.135926 -0.378709 -0.118764 9 6 0 1.583626 -0.191773 -0.152387 10 6 0 2.241869 0.930261 0.425922 11 6 0 3.622411 1.026544 0.468037 12 6 0 4.409655 -0.006015 -0.075884 13 6 0 3.797981 -1.132395 -0.659661 14 6 0 2.417417 -1.212728 -0.692019 15 1 0 1.949300 -2.085237 -1.149116 16 1 0 4.414087 -1.921829 -1.082853 17 7 0 5.836997 0.092319 -0.040816 18 8 0 6.518853 -0.829704 -0.526963 19 8 0 6.361864 1.096640 0.476098 20 1 0 4.106530 1.892940 0.911626 21 1 0 1.653413 1.743298 0.846572 22 1 0 -0.191287 -1.082792 -0.895865 23 1 0 -0.501061 1.466854 0.790824 24 6 0 -3.004399 0.947236 1.072431 25 6 0 -4.368405 0.666681 1.147696 26 1 0 -4.961302 0.994489 2.001442 27 1 0 -2.533283 1.503018 1.884710 28 1 0 -2.306856 -0.498594 -1.919471 29 1 0 -4.702970 -1.005909 -1.815813 30 1 0 -8.068062 -1.039601 -0.443632 31 1 0 -6.970310 -0.433796 -1.723832 32 1 0 -6.617354 -1.989641 -0.894564 33 8 0 -0.462734 1.655493 -1.281509 34 1 0 -1.057240 2.418421 -1.274050 35 1 0 -0.094810 -1.035821 0.987738 36 8 0 -0.368828 -1.728454 2.122128 37 1 0 0.491178 -2.086934 2.380803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430047 0.000000 3 C 2.401165 1.369332 0.000000 4 C 2.839103 2.453489 1.403581 0.000000 5 C 4.237819 3.706346 2.422343 1.399838 0.000000 6 C 5.082802 4.196019 2.829289 2.446626 1.401080 7 C 6.575919 5.715086 4.348873 3.843731 2.548934 8 C 7.215805 6.486745 5.149110 4.466544 3.157103 9 C 8.666895 7.933490 6.587584 5.893410 4.546984 10 C 9.536738 8.665090 7.310457 6.782903 5.437054 11 C 10.905158 10.046688 8.692538 8.137413 6.777972 12 C 11.497293 10.756738 9.408530 8.713224 7.350352 13 C 10.825300 10.215236 8.895862 8.075968 6.752193 14 C 9.446330 8.858627 7.549249 6.709604 5.404801 15 H 9.051180 8.601813 7.349698 6.403724 5.190180 16 H 11.483030 10.962258 9.671153 8.779974 7.495570 17 N 12.927473 12.184647 10.835832 10.140164 8.773250 18 O 13.547450 12.893967 11.560412 10.778354 9.430516 19 O 13.604135 12.775166 11.421464 10.819101 9.446563 20 H 11.618177 10.685734 9.340978 8.882003 7.538866 21 H 9.237533 8.261540 6.924709 6.558751 5.268456 22 H 6.836365 6.308839 5.019411 4.100411 2.837473 23 H 7.139464 6.112362 4.790440 4.572458 3.420286 24 C 4.822951 3.639132 2.422832 2.791368 2.401074 25 C 3.665184 2.352054 1.403319 2.424681 2.785018 26 H 3.977460 2.549898 2.155177 3.407924 3.874880 27 H 5.776667 4.498462 3.405518 3.882461 3.394367 28 H 4.880483 4.591754 3.401722 2.145701 1.090097 29 H 2.547904 2.748438 2.175466 1.087262 2.151634 30 H 1.093804 2.022484 3.276742 3.907798 5.300358 31 H 1.099728 2.094561 2.723562 2.823060 4.159706 32 H 1.099677 2.094829 2.726684 2.825932 4.163975 33 O 7.089508 6.373431 5.037769 4.341641 3.034661 34 H 6.884871 6.122275 4.846815 4.302922 3.172093 35 H 7.150215 6.331862 5.078126 4.633681 3.551850 36 O 7.296343 6.419692 5.320490 5.131807 4.330053 37 H 8.225348 7.377145 6.281145 6.037876 5.172021 6 7 8 9 10 6 C 0.000000 7 C 1.519663 0.000000 8 C 2.535376 1.517243 0.000000 9 C 3.882592 2.555180 1.460106 0.000000 10 C 4.511028 3.033684 2.538716 1.423617 0.000000 11 C 5.892851 4.407831 3.804556 2.454764 1.384536 12 C 6.660531 5.227493 4.290162 2.833160 2.414067 13 C 6.284584 4.992446 3.777732 2.458753 2.802593 14 C 5.007634 3.827084 2.495878 1.424345 2.423430 15 H 5.056650 4.126905 2.694845 2.170805 3.414612 16 H 7.160264 5.943479 4.649016 3.445341 3.889647 17 N 8.077939 6.627625 5.721027 4.264308 3.720878 18 O 8.867370 7.470744 6.411847 4.990364 4.722083 19 O 8.623947 7.134962 6.425949 4.988644 4.123659 20 H 6.547346 5.063020 4.689114 3.441395 2.153978 21 H 4.159200 2.725446 2.781646 2.178827 1.088235 22 H 2.741953 2.170454 1.098493 2.120611 3.423412 23 H 2.126780 1.101484 2.153882 2.826059 2.818643 24 C 1.403967 2.542196 3.610917 4.883389 5.285980 25 C 2.441624 3.832923 4.794347 6.152546 6.654784 26 H 3.430976 4.708186 5.688821 6.991586 7.373741 27 H 2.161401 2.742157 3.831381 4.896020 5.025752 28 H 2.160467 2.758335 3.037120 4.283990 5.313510 29 H 3.420496 4.700105 5.166070 6.553708 7.550160 30 H 6.060986 7.571118 8.236974 9.693230 10.532386 31 H 5.129073 6.562218 7.285456 8.700450 9.557527 32 H 5.134957 6.573187 6.985969 8.428478 9.421006 33 O 2.444540 1.461487 2.418336 2.979076 3.279658 34 H 2.551462 1.984298 3.253040 3.878842 3.998580 35 H 2.832655 2.273002 1.307433 2.197600 3.105026 36 O 3.626781 3.423489 2.664242 3.368513 4.094096 37 H 4.473932 4.037642 3.048290 3.346958 3.998743 11 12 13 14 15 11 C 0.000000 12 C 1.407757 0.000000 13 C 2.442037 1.408429 0.000000 14 C 2.795010 2.409313 1.383278 0.000000 15 H 3.885572 3.395341 2.136609 1.090570 0.000000 16 H 3.424166 2.164335 1.087145 2.154593 2.471087 17 N 2.456847 1.431155 2.457738 3.717626 4.591761 18 O 3.581209 2.308821 2.740871 4.122588 4.779567 19 O 2.740362 2.309038 3.582184 4.717663 5.677710 20 H 1.087100 2.161734 3.422981 3.882004 4.972544 21 H 2.129314 3.392328 3.890697 3.418926 4.327586 22 H 4.566598 4.795882 3.996563 2.619880 2.377213 23 H 4.159457 5.199582 5.228935 4.230425 4.731277 24 C 6.654787 7.562771 7.321023 6.097115 6.218545 25 C 8.027738 8.888419 8.555295 7.277644 7.263731 26 H 8.719661 9.650446 9.398412 8.159168 8.195556 27 H 6.334553 7.370583 7.314652 6.206789 6.494091 28 H 6.571335 6.982332 6.265609 4.933090 4.607141 29 H 8.868980 9.330974 8.580144 7.211491 6.772159 30 H 11.906605 12.525851 11.868372 10.489849 10.096464 31 H 10.915247 11.506621 10.843274 9.476327 9.089389 32 H 10.761359 11.233875 10.453194 9.070375 8.570969 33 O 4.488307 5.287184 5.129591 4.107244 4.452920 34 H 5.183756 6.099216 6.046399 5.059372 5.416441 35 H 4.282659 4.741518 4.228129 3.027237 3.137803 36 O 5.124063 5.534614 5.045388 3.993565 4.025177 37 H 4.812176 5.071488 4.592441 3.730532 3.819221 16 17 18 19 20 16 H 0.000000 17 N 2.677182 0.000000 18 O 2.435527 1.245550 0.000000 19 O 3.916033 1.245531 2.177516 0.000000 20 H 4.315669 2.672807 3.911730 2.431113 0.000000 21 H 4.977666 4.584273 5.672693 4.767067 2.458538 22 H 4.684914 6.200984 6.725037 7.041022 5.531115 23 H 6.257197 6.538497 7.502662 6.880105 4.628826 24 C 8.240796 8.952121 9.818753 9.386417 7.175341 25 C 9.423794 10.290416 11.116476 10.759860 8.566444 26 H 10.291535 11.026694 11.895985 11.425900 9.177172 27 H 8.294694 8.703982 9.653959 9.015153 6.722057 28 H 6.920737 8.378595 8.941021 9.134015 7.407163 29 H 9.192218 10.744656 11.296969 11.493656 9.666930 30 H 12.529604 13.956867 14.588663 14.616162 12.595920 31 H 11.499113 12.928126 13.547943 13.598853 11.621347 32 H 11.033257 12.655999 13.192443 13.411337 11.547227 33 O 6.051453 6.608285 7.449034 7.069416 5.073893 34 H 6.986398 7.379846 8.276814 7.736487 5.631859 35 H 5.040091 6.125109 6.788030 6.818930 5.121981 36 O 5.760693 6.819516 7.434083 7.482833 5.882911 37 H 5.235779 6.260284 6.809449 6.944638 5.573926 21 22 23 24 25 21 H 0.000000 22 H 3.798130 0.000000 23 H 2.172852 3.072715 0.000000 24 C 4.730744 3.988584 2.572160 0.000000 25 C 6.124709 4.968411 3.965348 1.394592 0.000000 26 H 6.756396 5.955042 4.645694 2.166740 1.089893 27 H 4.320172 4.461273 2.308207 1.091165 2.147165 28 H 5.325486 2.421712 3.803890 3.395359 3.874966 29 H 7.419571 4.605161 5.528576 3.878385 3.419339 30 H 10.193930 7.889864 8.066331 5.646826 4.373921 31 H 9.258256 6.860166 7.196329 5.045273 4.028230 32 H 9.239696 6.489740 7.224745 5.054480 4.035424 33 O 3.002418 2.778599 2.081254 3.535918 4.704578 34 H 3.507203 3.626485 2.340625 3.385526 4.460635 35 H 3.286291 1.886657 2.543068 3.522129 4.603010 36 O 4.215395 3.091389 3.464079 3.899669 4.762646 37 H 4.286645 3.494369 4.017708 4.810103 5.720008 26 27 28 29 30 26 H 0.000000 27 H 2.483445 0.000000 28 H 4.964769 4.304591 0.000000 29 H 4.317379 4.969519 2.451423 0.000000 30 H 4.446107 6.520725 5.971790 3.634261 0.000000 31 H 4.466965 6.038214 4.668006 2.340214 1.791918 32 H 4.475980 6.050014 4.674832 2.341217 1.791778 33 O 5.608191 3.786207 2.906522 5.034694 8.112125 34 H 5.291326 3.604779 3.238377 5.030993 7.861242 35 H 5.369589 3.632686 3.692373 5.394064 8.100714 36 O 5.340393 3.896619 4.647906 5.900360 8.144682 37 H 6.274442 4.720300 5.370677 6.764568 9.073860 31 32 33 34 35 31 H 0.000000 32 H 1.798032 0.000000 33 O 6.849038 7.163525 0.000000 34 H 6.580413 7.105624 0.967240 0.000000 35 H 7.415358 6.855393 3.539494 4.239545 0.000000 36 O 7.749007 6.943539 4.800485 5.404120 1.357081 37 H 8.674947 7.827435 5.322428 6.004480 1.840884 36 37 36 O 0.000000 37 H 0.966971 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.002794 -0.976602 -0.536418 2 8 0 -6.298271 -0.082354 0.329030 3 6 0 -4.953566 0.082690 0.130034 4 6 0 -4.212270 -0.571021 -0.866551 5 6 0 -2.838768 -0.325091 -0.978610 6 6 0 -2.176400 0.562009 -0.119921 7 6 0 -0.688366 0.838041 -0.257527 8 6 0 0.171255 -0.391034 -0.028498 9 6 0 1.621945 -0.242192 -0.100984 10 6 0 2.303000 0.962854 0.231749 11 6 0 3.685235 1.039980 0.252190 12 6 0 4.451191 -0.097414 -0.066288 13 6 0 3.816594 -1.308714 -0.403497 14 6 0 2.434669 -1.368216 -0.417699 15 1 0 1.948772 -2.307628 -0.683698 16 1 0 4.416389 -2.180086 -0.654177 17 7 0 5.880224 -0.020616 -0.053194 18 8 0 6.543073 -1.035951 -0.338010 19 8 0 6.425518 1.059060 0.243961 20 1 0 4.186960 1.970314 0.506232 21 1 0 1.731267 1.856269 0.475034 22 1 0 -0.172126 -1.234668 -0.642548 23 1 0 -0.428095 1.614552 0.479056 24 6 0 -2.939176 1.211428 0.863721 25 6 0 -4.307701 0.978086 0.996306 26 1 0 -4.890758 1.486754 1.763880 27 1 0 -2.454453 1.914613 1.542849 28 1 0 -2.281265 -0.835934 -1.763811 29 1 0 -4.685708 -1.265912 -1.555842 30 1 0 -8.044736 -0.951604 -0.204548 31 1 0 -6.941862 -0.644924 -1.583165 32 1 0 -6.613523 -2.001400 -0.449549 33 8 0 -0.395545 1.368788 -1.587380 34 1 0 -0.976069 2.127658 -1.737917 35 1 0 -0.066458 -0.800091 1.190332 36 8 0 -0.347964 -1.237302 2.443834 37 1 0 0.506534 -1.550373 2.770715 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0519571 0.0959104 0.0951201 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.3473220874 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.32D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999840 0.017878 0.000077 -0.000254 Ang= 2.05 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25666875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2712 46. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 247. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2028 1962. Error on total polarization charges = 0.02692 SCF Done: E(RB3LYP) = -1012.24786291 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0062 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 -0.000004235 -0.000015372 -0.000004991 2 8 0.000010413 0.000015427 -0.000011219 3 6 -0.000002312 0.000011371 -0.000009245 4 6 0.000021290 0.000003353 0.000002941 5 6 -0.000009703 0.000027818 -0.000059856 6 6 0.000065861 -0.000062757 0.000092015 7 6 0.000101215 0.000043055 -0.000138038 8 6 -0.000103608 -0.000057385 0.000146734 9 6 0.000128095 0.000057595 -0.000074161 10 6 -0.000037097 -0.000072001 0.000002385 11 6 0.000051055 -0.000009596 -0.000011403 12 6 -0.000084751 0.000004963 0.000001546 13 6 0.000040203 0.000011316 0.000023415 14 6 -0.000062977 0.000039287 0.000009175 15 1 0.000002556 0.000000736 0.000009314 16 1 0.000005269 -0.000001514 0.000007339 17 7 0.000110722 0.000009874 0.000012523 18 8 -0.000051125 0.000046753 0.000022329 19 8 -0.000030865 -0.000041081 -0.000020442 20 1 0.000004800 0.000005061 -0.000005441 21 1 -0.000002021 0.000010744 -0.000010580 22 1 -0.000004098 -0.000033657 0.000035333 23 1 -0.000034673 -0.000021822 -0.000018299 24 6 -0.000090618 0.000072690 0.000032804 25 6 -0.000037826 -0.000007195 -0.000001612 26 1 -0.000000686 0.000003034 -0.000004707 27 1 -0.000007796 0.000022836 -0.000004698 28 1 0.000002702 -0.000022119 0.000020176 29 1 0.000000736 -0.000011154 -0.000008053 30 1 0.000001540 -0.000007290 -0.000000265 31 1 -0.000000990 -0.000010502 0.000013948 32 1 0.000002724 -0.000003117 0.000005125 33 8 -0.000027709 0.000056687 0.000038140 34 1 -0.000008032 0.000008585 -0.000032744 35 1 0.000017049 -0.000070701 -0.000013365 36 8 0.000097388 0.000027237 0.000009736 37 1 -0.000062500 -0.000031160 -0.000055860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146734 RMS 0.000043853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194974 RMS 0.000036390 Search for a saddle point. Step number 99 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 94 95 96 97 98 99 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06013 0.00015 0.00094 0.00335 0.00381 Eigenvalues --- 0.00399 0.00607 0.00663 0.01365 0.01463 Eigenvalues --- 0.01694 0.01707 0.01764 0.01801 0.01839 Eigenvalues --- 0.01995 0.02053 0.02091 0.02152 0.02295 Eigenvalues --- 0.02309 0.02398 0.02448 0.02580 0.02749 Eigenvalues --- 0.02796 0.02811 0.02866 0.03217 0.04294 Eigenvalues --- 0.04824 0.05390 0.05837 0.06366 0.07174 Eigenvalues --- 0.07669 0.07841 0.08309 0.08406 0.09561 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11418 Eigenvalues --- 0.11739 0.11772 0.12386 0.12460 0.12558 Eigenvalues --- 0.12914 0.15345 0.16125 0.17128 0.17324 Eigenvalues --- 0.17837 0.18082 0.18217 0.18419 0.18850 Eigenvalues --- 0.19432 0.19835 0.21173 0.21789 0.21918 Eigenvalues --- 0.22203 0.24268 0.25593 0.27992 0.29330 Eigenvalues --- 0.32083 0.32687 0.33004 0.33155 0.33951 Eigenvalues --- 0.34103 0.34294 0.34549 0.35490 0.35682 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36520 Eigenvalues --- 0.36713 0.36786 0.37435 0.39419 0.40388 Eigenvalues --- 0.41148 0.41963 0.44202 0.44871 0.45249 Eigenvalues --- 0.45912 0.46427 0.49086 0.49880 0.50384 Eigenvalues --- 0.51797 0.52327 0.52382 0.52583 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82141 -0.52490 0.06015 0.05793 0.05663 A30 D36 D44 R16 R17 1 0.05607 0.05412 0.05278 -0.04938 0.04827 RFO step: Lambda0=6.309706715D-10 Lambda=-5.62500012D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07224777 RMS(Int)= 0.00588441 Iteration 2 RMS(Cart)= 0.00617456 RMS(Int)= 0.00013690 Iteration 3 RMS(Cart)= 0.00013550 RMS(Int)= 0.00000221 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70240 0.00000 0.00000 0.00021 0.00021 2.70261 R2 2.06699 -0.00000 0.00000 -0.00002 -0.00002 2.06697 R3 2.07818 -0.00002 0.00000 -0.00013 -0.00013 2.07805 R4 2.07809 0.00000 0.00000 -0.00002 -0.00002 2.07807 R5 2.58766 -0.00001 0.00000 -0.00038 -0.00038 2.58728 R6 2.65238 0.00000 0.00000 0.00054 0.00054 2.65292 R7 2.65189 0.00000 0.00000 -0.00038 -0.00038 2.65151 R8 2.64531 -0.00002 0.00000 -0.00082 -0.00082 2.64448 R9 2.05463 0.00001 0.00000 -0.00000 -0.00000 2.05463 R10 2.64766 0.00002 0.00000 0.00084 0.00084 2.64850 R11 2.05998 -0.00001 0.00000 0.00003 0.00003 2.06002 R12 2.87175 0.00004 0.00000 -0.00091 -0.00091 2.87084 R13 2.65311 0.00012 0.00000 0.00015 0.00015 2.65327 R14 2.86717 0.00011 0.00000 -0.00155 -0.00155 2.86562 R15 2.08150 -0.00003 0.00000 -0.00032 -0.00032 2.08119 R16 2.76181 0.00003 0.00000 0.00309 0.00309 2.76490 R17 2.75920 0.00008 0.00000 0.00014 0.00014 2.75934 R18 2.07585 -0.00000 0.00000 -0.00029 -0.00029 2.07556 R19 2.47069 -0.00002 0.00000 -0.00043 -0.00043 2.47026 R20 2.69025 -0.00005 0.00000 -0.00019 -0.00019 2.69006 R21 2.69162 -0.00005 0.00000 0.00040 0.00040 2.69202 R22 2.61639 0.00002 0.00000 0.00010 0.00010 2.61650 R23 2.05647 0.00000 0.00000 -0.00008 -0.00008 2.05638 R24 2.66028 -0.00005 0.00000 -0.00019 -0.00019 2.66008 R25 2.05432 0.00000 0.00000 -0.00002 -0.00002 2.05430 R26 2.66154 -0.00002 0.00000 0.00012 0.00012 2.66167 R27 2.70449 0.00003 0.00000 -0.00007 -0.00007 2.70442 R28 2.61402 0.00003 0.00000 -0.00017 -0.00017 2.61385 R29 2.05441 0.00000 0.00000 0.00002 0.00002 2.05442 R30 2.06088 -0.00000 0.00000 0.00001 0.00001 2.06089 R31 2.35375 -0.00007 0.00000 -0.00001 -0.00001 2.35374 R32 2.35371 -0.00006 0.00000 -0.00001 -0.00001 2.35370 R33 3.93300 -0.00001 0.00000 0.00114 0.00113 3.93413 R34 2.63540 0.00003 0.00000 0.00052 0.00052 2.63592 R35 2.06200 0.00001 0.00000 0.00021 0.00021 2.06221 R36 2.05960 -0.00000 0.00000 -0.00003 -0.00003 2.05957 R37 1.82782 0.00001 0.00000 0.00004 0.00004 1.82785 R38 2.56451 -0.00004 0.00000 0.00153 0.00153 2.56604 R39 1.82731 -0.00006 0.00000 -0.00027 -0.00027 1.82704 A1 1.84563 0.00000 0.00000 -0.00016 -0.00016 1.84547 A2 1.93921 0.00000 0.00000 0.00009 0.00009 1.93930 A3 1.93965 -0.00001 0.00000 -0.00017 -0.00017 1.93948 A4 1.91206 0.00000 0.00000 0.00004 0.00004 1.91210 A5 1.91191 -0.00000 0.00000 -0.00006 -0.00006 1.91185 A6 1.91414 0.00000 0.00000 0.00025 0.00025 1.91439 A7 2.06147 0.00002 0.00000 0.00047 0.00047 2.06194 A8 2.17207 0.00000 0.00000 -0.00019 -0.00019 2.17189 A9 2.02546 -0.00002 0.00000 0.00012 0.00012 2.02558 A10 2.08564 0.00001 0.00000 0.00007 0.00007 2.08571 A11 2.08659 0.00001 0.00000 0.00007 0.00007 2.08666 A12 2.11511 -0.00000 0.00000 -0.00024 -0.00024 2.11487 A13 2.08149 -0.00001 0.00000 0.00017 0.00017 2.08165 A14 2.12473 0.00002 0.00000 0.00028 0.00028 2.12501 A15 2.06819 -0.00001 0.00000 -0.00154 -0.00154 2.06664 A16 2.09023 -0.00001 0.00000 0.00128 0.00127 2.09150 A17 2.12049 -0.00013 0.00000 0.00059 0.00058 2.12107 A18 2.05490 -0.00002 0.00000 -0.00055 -0.00055 2.05435 A19 2.10763 0.00015 0.00000 -0.00018 -0.00019 2.10744 A20 1.97574 0.00002 0.00000 0.00487 0.00487 1.98061 A21 1.87431 -0.00002 0.00000 -0.00120 -0.00121 1.87310 A22 1.92255 -0.00003 0.00000 -0.00280 -0.00281 1.91975 A23 1.91373 0.00003 0.00000 -0.00009 -0.00009 1.91364 A24 1.89444 0.00001 0.00000 -0.00010 -0.00010 1.89434 A25 2.06331 -0.00009 0.00000 0.00092 0.00092 2.06423 A26 1.93975 -0.00002 0.00000 0.00173 0.00172 1.94148 A27 1.86623 0.00019 0.00000 0.00013 0.00012 1.86635 A28 1.94026 0.00005 0.00000 -0.00108 -0.00107 1.93919 A29 1.83259 -0.00006 0.00000 0.00333 0.00333 1.83592 A30 1.79671 -0.00008 0.00000 -0.00594 -0.00593 1.79077 A31 2.15316 -0.00001 0.00000 0.00207 0.00207 2.15522 A32 2.09136 0.00001 0.00000 -0.00172 -0.00172 2.08963 A33 2.03552 0.00001 0.00000 -0.00025 -0.00025 2.03528 A34 2.12728 0.00001 0.00000 0.00003 0.00003 2.12731 A35 2.08960 -0.00000 0.00000 0.00047 0.00046 2.09007 A36 2.06629 -0.00001 0.00000 -0.00050 -0.00050 2.06579 A37 2.08845 -0.00002 0.00000 0.00019 0.00019 2.08864 A38 2.10817 0.00001 0.00000 -0.00008 -0.00008 2.10809 A39 2.08655 0.00000 0.00000 -0.00011 -0.00011 2.08644 A40 2.09888 0.00001 0.00000 -0.00010 -0.00010 2.09877 A41 2.09193 -0.00001 0.00000 -0.00008 -0.00008 2.09185 A42 2.09237 -0.00000 0.00000 0.00019 0.00019 2.09255 A43 2.08241 -0.00001 0.00000 -0.00007 -0.00007 2.08234 A44 2.08974 -0.00000 0.00000 0.00001 0.00001 2.08975 A45 2.11102 0.00001 0.00000 0.00006 0.00006 2.11109 A46 2.13382 -0.00001 0.00000 0.00020 0.00020 2.13403 A47 2.07258 0.00000 0.00000 -0.00011 -0.00011 2.07247 A48 2.07678 0.00000 0.00000 -0.00009 -0.00009 2.07669 A49 2.07779 -0.00002 0.00000 0.00005 0.00005 2.07783 A50 2.07813 0.00000 0.00000 -0.00006 -0.00006 2.07807 A51 2.12726 0.00002 0.00000 0.00001 0.00001 2.12728 A52 2.12041 -0.00002 0.00000 0.00031 0.00031 2.12072 A53 2.08610 0.00001 0.00000 -0.00019 -0.00019 2.08590 A54 2.07668 0.00000 0.00000 -0.00012 -0.00012 2.07656 A55 2.09406 0.00000 0.00000 -0.00019 -0.00019 2.09387 A56 2.07867 -0.00000 0.00000 0.00019 0.00019 2.07886 A57 2.11044 -0.00000 0.00000 0.00000 0.00000 2.11045 A58 1.88209 0.00002 0.00000 0.00029 0.00029 1.88238 A59 1.62332 0.00001 0.00000 -0.00044 -0.00044 1.62288 A60 1.80621 -0.00001 0.00000 -0.00549 -0.00549 1.80072 A61 3.11443 0.00006 0.00000 -0.00625 -0.00625 3.10818 A62 3.13273 -0.00012 0.00000 0.00067 0.00067 3.13340 D1 -3.13810 -0.00001 0.00000 -0.00000 -0.00000 -3.13810 D2 -1.06483 -0.00000 0.00000 -0.00001 -0.00001 -1.06484 D3 1.07177 -0.00000 0.00000 0.00025 0.00025 1.07203 D4 -0.00385 0.00003 0.00000 0.00136 0.00136 -0.00250 D5 3.13267 0.00004 0.00000 0.00273 0.00273 3.13540 D6 3.14111 0.00001 0.00000 0.00106 0.00106 -3.14101 D7 0.00067 0.00001 0.00000 0.00023 0.00023 0.00090 D8 0.00475 0.00000 0.00000 -0.00035 -0.00035 0.00440 D9 -3.13570 -0.00000 0.00000 -0.00119 -0.00118 -3.13688 D10 -3.13785 -0.00002 0.00000 -0.00145 -0.00145 -3.13930 D11 -0.00170 -0.00002 0.00000 -0.00055 -0.00055 -0.00225 D12 -0.00106 -0.00001 0.00000 -0.00015 -0.00015 -0.00121 D13 3.13510 -0.00001 0.00000 0.00075 0.00075 3.13584 D14 -0.00107 0.00002 0.00000 0.00099 0.00099 -0.00008 D15 -3.13312 -0.00001 0.00000 -0.00108 -0.00108 -3.13421 D16 3.13940 0.00002 0.00000 0.00180 0.00180 3.14120 D17 0.00735 -0.00001 0.00000 -0.00027 -0.00027 0.00708 D18 -3.12811 0.00000 0.00000 0.00679 0.00679 -3.12133 D19 -0.00616 -0.00003 0.00000 -0.00107 -0.00107 -0.00723 D20 0.00382 0.00003 0.00000 0.00887 0.00887 0.01269 D21 3.12577 0.00000 0.00000 0.00101 0.00101 3.12678 D22 -1.09590 0.00005 0.00000 0.08140 0.08140 -1.01450 D23 3.07244 0.00001 0.00000 0.07930 0.07930 -3.13144 D24 1.02866 0.00005 0.00000 0.08261 0.08261 1.11127 D25 2.06592 0.00008 0.00000 0.08950 0.08950 2.15542 D26 -0.04893 0.00004 0.00000 0.08740 0.08740 0.03848 D27 -2.09271 0.00008 0.00000 0.09071 0.09071 -2.00200 D28 0.00995 0.00002 0.00000 0.00056 0.00056 0.01051 D29 -3.13288 0.00002 0.00000 -0.00023 -0.00024 -3.13312 D30 3.13206 -0.00001 0.00000 -0.00723 -0.00723 3.12483 D31 -0.01078 -0.00001 0.00000 -0.00802 -0.00802 -0.01880 D32 -3.11511 -0.00003 0.00000 0.02159 0.02159 -3.09352 D33 0.89379 -0.00001 0.00000 0.02052 0.02052 0.91430 D34 -1.05463 -0.00001 0.00000 0.02659 0.02660 -1.02803 D35 -1.02266 -0.00002 0.00000 0.02320 0.02320 -0.99946 D36 2.98624 0.00001 0.00000 0.02213 0.02213 3.00837 D37 1.03782 -0.00000 0.00000 0.02820 0.02821 1.06603 D38 1.02783 -0.00001 0.00000 0.02197 0.02197 1.04980 D39 -1.24646 0.00002 0.00000 0.02090 0.02090 -1.22556 D40 3.08831 0.00001 0.00000 0.02698 0.02698 3.11529 D41 0.92669 -0.00003 0.00000 -0.00178 -0.00178 0.92491 D42 3.09883 -0.00002 0.00000 0.00240 0.00240 3.10123 D43 0.51780 0.00007 0.00000 -0.02063 -0.02062 0.49717 D44 -2.71192 0.00006 0.00000 -0.01927 -0.01927 -2.73119 D45 2.79185 0.00002 0.00000 -0.01828 -0.01828 2.77357 D46 -0.43786 0.00000 0.00000 -0.01692 -0.01692 -0.45478 D47 -1.56036 -0.00008 0.00000 -0.02389 -0.02389 -1.58426 D48 1.49311 -0.00009 0.00000 -0.02253 -0.02254 1.47057 D49 -2.49940 -0.00003 0.00000 -0.23883 -0.23882 -2.73822 D50 -0.28803 -0.00004 0.00000 -0.23512 -0.23512 -0.52315 D51 1.74512 -0.00006 0.00000 -0.23678 -0.23679 1.50833 D52 3.05239 -0.00001 0.00000 0.00032 0.00032 3.05271 D53 -0.09338 -0.00002 0.00000 -0.00130 -0.00130 -0.09467 D54 -0.00369 0.00000 0.00000 -0.00092 -0.00092 -0.00462 D55 3.13373 -0.00000 0.00000 -0.00254 -0.00254 3.13119 D56 -3.05667 0.00002 0.00000 -0.00025 -0.00025 -3.05692 D57 0.08879 0.00001 0.00000 -0.00131 -0.00131 0.08749 D58 0.00261 0.00000 0.00000 0.00114 0.00114 0.00375 D59 -3.13511 -0.00001 0.00000 0.00008 0.00008 -3.13503 D60 0.00278 -0.00001 0.00000 -0.00007 -0.00006 0.00271 D61 3.13865 -0.00000 0.00000 -0.00145 -0.00145 3.13720 D62 -3.13470 -0.00000 0.00000 0.00153 0.00153 -3.13317 D63 0.00117 0.00000 0.00000 0.00015 0.00015 0.00132 D64 -0.00063 0.00000 0.00000 0.00091 0.00091 0.00028 D65 3.13599 0.00001 0.00000 0.00065 0.00065 3.13664 D66 -3.13657 0.00000 0.00000 0.00227 0.00227 -3.13430 D67 0.00005 0.00000 0.00000 0.00202 0.00202 0.00207 D68 -0.00043 0.00000 0.00000 -0.00070 -0.00070 -0.00113 D69 3.13478 0.00000 0.00000 0.00010 0.00010 3.13488 D70 -3.13705 0.00000 0.00000 -0.00044 -0.00044 -3.13749 D71 -0.00184 0.00000 0.00000 0.00036 0.00036 -0.00148 D72 -3.14103 0.00000 0.00000 0.00805 0.00805 -3.13299 D73 0.00183 0.00000 0.00000 0.00809 0.00809 0.00992 D74 -0.00439 0.00000 0.00000 0.00779 0.00779 0.00340 D75 3.13847 0.00000 0.00000 0.00784 0.00784 -3.13688 D76 -0.00063 -0.00001 0.00000 -0.00035 -0.00035 -0.00098 D77 3.13708 0.00000 0.00000 0.00071 0.00071 3.13779 D78 -3.13577 -0.00001 0.00000 -0.00116 -0.00116 -3.13692 D79 0.00195 0.00000 0.00000 -0.00010 -0.00010 0.00185 D80 -2.11585 -0.00003 0.00000 -0.00159 -0.00159 -2.11744 D81 -0.00648 0.00000 0.00000 0.00004 0.00004 -0.00644 D82 3.14065 -0.00000 0.00000 -0.00087 -0.00087 3.13978 D83 3.13634 -0.00001 0.00000 0.00083 0.00083 3.13717 D84 0.00029 -0.00001 0.00000 -0.00009 -0.00009 0.00021 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.464473 0.001800 NO RMS Displacement 0.075305 0.001200 NO Predicted change in Energy=-3.431839D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.018235 -0.996962 -0.726568 2 8 0 -6.341384 -0.223821 0.268161 3 6 0 -4.997480 -0.010684 0.116444 4 6 0 -4.231173 -0.502900 -0.951890 5 6 0 -2.861069 -0.223076 -1.005161 6 6 0 -2.225107 0.539980 -0.016440 7 6 0 -0.742533 0.862531 -0.092903 8 6 0 0.141357 -0.368276 -0.151082 9 6 0 1.589272 -0.179929 -0.164992 10 6 0 2.242083 0.934573 0.433446 11 6 0 3.622217 1.029102 0.491624 12 6 0 4.414654 0.002421 -0.055611 13 6 0 3.808538 -1.116111 -0.660067 14 6 0 2.428435 -1.194699 -0.708511 15 1 0 1.964709 -2.061368 -1.180953 16 1 0 4.428645 -1.901147 -1.085615 17 7 0 5.841541 0.098996 -0.003060 18 8 0 6.528229 -0.813576 -0.500109 19 8 0 6.361190 1.092385 0.539595 20 1 0 4.102104 1.890471 0.949351 21 1 0 1.650232 1.744112 0.855961 22 1 0 -0.176667 -1.048991 -0.952227 23 1 0 -0.490088 1.457821 0.798613 24 6 0 -3.012765 1.029425 1.037785 25 6 0 -4.379211 0.759571 1.113034 26 1 0 -4.981244 1.143008 1.936663 27 1 0 -2.549357 1.633664 1.819469 28 1 0 -2.285298 -0.608652 -1.846688 29 1 0 -4.683114 -1.098789 -1.741069 30 1 0 -8.064759 -1.035733 -0.410871 31 1 0 -6.949270 -0.518986 -1.714511 32 1 0 -6.611997 -2.017465 -0.779599 33 8 0 -0.470031 1.687002 -1.270491 34 1 0 -1.064255 2.449695 -1.242440 35 1 0 -0.103202 -1.064033 0.928224 36 8 0 -0.400044 -1.795696 2.032950 37 1 0 0.393597 -2.332723 2.161368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430161 0.000000 3 C 2.401429 1.369132 0.000000 4 C 2.839468 2.453446 1.403866 0.000000 5 C 4.237751 3.705933 2.422263 1.399401 0.000000 6 C 5.083359 4.196203 2.829654 2.446827 1.401525 7 C 6.575993 5.714688 4.348667 3.843549 2.549305 8 C 7.210145 6.497889 5.158206 4.447296 3.124916 9 C 8.664414 7.942597 6.594934 5.882270 4.529159 10 C 9.530475 8.662858 7.307892 6.774108 5.426961 11 C 10.899914 10.044555 8.690287 8.130590 6.770621 12 C 11.496081 10.763287 9.413715 8.706836 7.340888 13 C 10.827632 10.231261 8.909034 8.068342 6.737971 14 C 9.448756 8.877286 7.564830 6.699865 5.386177 15 H 9.057191 8.629467 7.372966 6.392985 5.167045 16 H 11.488146 10.983608 9.688685 8.772994 7.480797 17 N 12.926655 12.190219 10.840235 10.135193 8.766035 18 O 13.549597 12.906006 11.570079 10.773363 9.421395 19 O 13.600645 12.773466 11.419947 10.815157 9.442816 20 H 11.610680 10.677110 9.333303 8.876173 7.534785 21 H 9.228229 8.251315 6.915076 6.550444 5.261696 22 H 6.845486 6.338295 5.045828 4.091117 2.809084 23 H 7.139246 6.111216 4.789410 4.572133 3.420609 24 C 4.823171 3.639046 2.422766 2.791298 2.401124 25 C 3.665241 2.351807 1.403119 2.424800 2.785157 26 H 3.977638 2.549922 2.155103 3.408131 3.875003 27 H 5.776969 4.498475 3.405508 3.882504 3.394581 28 H 4.879154 4.590481 3.401086 2.144360 1.090114 29 H 2.548013 2.748169 2.175581 1.087262 2.151344 30 H 1.093792 2.022451 3.276734 3.908067 5.300186 31 H 1.099659 2.094668 2.724014 2.823101 4.159823 32 H 1.099667 2.094801 2.727036 2.826997 4.164152 33 O 7.097780 6.363291 5.030260 4.363870 3.071785 34 H 6.898945 6.105545 4.834283 4.339540 3.229326 35 H 7.110592 6.329025 5.071735 4.570541 3.471458 36 O 7.214801 6.394122 5.291094 5.025748 4.214249 37 H 8.065958 7.306960 6.215890 5.867633 5.007031 6 7 8 9 10 6 C 0.000000 7 C 1.519182 0.000000 8 C 2.538348 1.516421 0.000000 9 C 3.884562 2.555236 1.460180 0.000000 10 C 4.507094 3.031529 2.540106 1.423519 0.000000 11 C 5.889700 4.406865 3.805538 2.454743 1.384590 12 C 6.661601 5.228552 4.290407 2.833372 2.414155 13 C 6.289814 4.994891 3.777107 2.458999 2.802651 14 C 5.014332 3.829648 2.494879 1.424558 2.423343 15 H 5.067313 4.130641 2.692918 2.170931 3.414510 16 H 7.167611 5.946803 4.647997 3.445602 3.889718 17 N 8.078704 6.628807 5.721219 4.264483 3.720863 18 O 8.870566 7.472558 6.411883 4.990702 4.722139 19 O 8.621996 7.135528 6.426265 4.988630 4.123495 20 H 6.541420 5.060974 4.690459 3.441314 2.153967 21 H 4.150816 2.720818 2.784425 2.178990 1.088191 22 H 2.756199 2.170843 1.098338 2.119799 3.421253 23 H 2.125332 1.101316 2.152969 2.816824 2.805690 24 C 1.404048 2.541704 3.649035 4.907947 5.290335 25 C 2.442149 3.832794 4.827584 6.175661 6.658378 26 H 3.431405 4.707916 5.734431 7.024158 7.381027 27 H 2.161445 2.741610 3.889830 4.935124 5.036635 28 H 2.161662 2.760483 2.970103 4.245491 5.298843 29 H 3.420776 4.700150 5.131981 6.532316 7.537999 30 H 6.061351 7.570965 8.237313 9.695007 10.527391 31 H 5.130552 6.562148 7.262508 8.684622 9.550263 32 H 5.134952 6.573929 6.980161 8.427045 9.411734 33 O 2.443071 1.463121 2.418892 2.991370 3.290155 34 H 2.549052 1.985958 3.253540 3.888062 4.004505 35 H 2.822717 2.272244 1.307207 2.200279 3.120832 36 O 3.603641 3.420923 2.664702 3.376244 4.122331 37 H 4.455656 4.072121 3.044684 3.387640 4.132534 11 12 13 14 15 11 C 0.000000 12 C 1.407656 0.000000 13 C 2.441935 1.408495 0.000000 14 C 2.794768 2.409241 1.383187 0.000000 15 H 3.885337 3.395268 2.136477 1.090577 0.000000 16 H 3.424086 2.164411 1.087155 2.154557 2.470979 17 N 2.456667 1.431117 2.457894 3.717607 4.591778 18 O 3.581048 2.308816 2.741137 4.122742 4.779774 19 O 2.740124 2.308960 3.582273 4.717530 5.677630 20 H 1.087089 2.161567 3.422856 3.881746 4.972291 21 H 2.129015 3.392120 3.890694 3.419032 4.327770 22 H 4.564504 4.794749 3.996463 2.620531 2.379646 23 H 4.145973 5.186943 5.218338 4.221973 4.725400 24 C 6.657422 7.577387 7.349571 6.132122 6.265065 25 C 8.030046 8.903430 8.584946 7.313086 7.312003 26 H 8.724715 9.672279 9.439644 8.207628 8.260377 27 H 6.341687 7.394209 7.357458 6.258492 6.559923 28 H 6.561148 6.962091 6.228998 4.884483 4.540501 29 H 8.859535 9.317876 8.560199 7.186759 6.740463 30 H 11.902245 12.527558 11.876183 10.498617 10.111141 31 H 10.909626 11.496198 10.825841 9.455684 9.062155 32 H 10.753451 11.233482 10.460127 9.078072 8.586204 33 O 4.503818 5.307909 5.151331 4.125667 4.470599 34 H 5.195005 6.116874 6.066155 5.075980 5.433976 35 H 4.295413 4.745132 4.222213 3.017475 3.117621 36 O 5.151092 5.547668 5.042453 3.984607 3.998976 37 H 4.951151 5.151387 4.593742 3.697549 3.703125 16 17 18 19 20 16 H 0.000000 17 N 2.677456 0.000000 18 O 2.435956 1.245546 0.000000 19 O 3.916283 1.245525 2.177516 0.000000 20 H 4.315563 2.672474 3.911379 2.430701 0.000000 21 H 4.977671 4.583819 5.672349 4.766336 2.458011 22 H 4.685388 6.199808 6.724244 7.039503 5.528501 23 H 6.247152 6.525229 7.490173 6.865904 4.614990 24 C 8.274760 8.963693 9.838309 9.387394 7.167327 25 C 9.460010 10.302708 11.137740 10.760845 8.557945 26 H 10.341520 11.044689 11.926191 11.428261 9.167371 27 H 8.344274 8.722614 9.683594 9.018253 6.713046 28 H 6.879447 8.363327 8.918157 9.129601 7.406912 29 H 9.170471 10.734232 11.283419 11.488225 9.661992 30 H 12.541505 13.958478 14.594951 14.613017 12.587510 31 H 11.478799 12.919590 13.535307 13.595802 11.620435 32 H 11.045494 12.655948 13.198219 13.405783 11.534868 33 O 6.075032 6.630542 7.471414 7.091936 5.086602 34 H 7.009020 7.399451 8.297337 7.755976 5.639853 35 H 5.029308 6.128613 6.788132 6.825652 5.139468 36 O 5.749156 6.833197 7.441902 7.502360 5.918728 37 H 5.197188 6.346503 6.857476 7.069206 5.749554 21 22 23 24 25 21 H 0.000000 22 H 3.795857 0.000000 23 H 2.160144 3.073724 0.000000 24 C 4.720951 4.040224 2.569946 0.000000 25 C 6.114703 5.019718 3.963797 1.394869 0.000000 26 H 6.745792 6.019510 4.643786 2.166978 1.089877 27 H 4.310115 4.528642 2.305137 1.091275 2.147430 28 H 5.322425 2.332441 3.806665 3.395981 3.875107 29 H 7.412012 4.575239 5.528807 3.878323 3.419322 30 H 10.183980 7.906657 8.065749 5.646780 4.373633 31 H 9.256370 6.835944 7.207259 5.046661 4.029259 32 H 9.224367 6.510085 7.214300 5.053800 4.034764 33 O 3.003428 2.770020 2.081854 3.496575 4.671510 34 H 3.502795 3.621165 2.340807 3.318626 4.403828 35 H 3.311409 1.881946 2.554649 3.586102 4.652305 36 O 4.256662 3.085247 3.480958 3.974666 4.817613 37 H 4.461368 3.415793 4.123860 4.916277 5.782817 26 27 28 29 30 26 H 0.000000 27 H 2.483657 0.000000 28 H 4.964895 4.305626 0.000000 29 H 4.317436 4.969573 2.449676 0.000000 30 H 4.445885 6.520718 5.970438 3.634408 0.000000 31 H 4.468380 6.040046 4.666706 2.339303 1.791876 32 H 4.475044 6.049045 4.673731 2.342857 1.791724 33 O 5.561727 3.724821 2.982821 5.072686 8.113699 34 H 5.211230 3.499531 3.348066 5.092790 7.864271 35 H 5.448236 3.749075 3.559361 5.301126 8.073436 36 O 5.443587 4.052854 4.473795 5.750964 8.080696 37 H 6.404694 4.950767 5.119903 6.521089 8.935456 31 32 33 34 35 31 H 0.000000 32 H 1.798126 0.000000 33 O 6.858868 7.189422 0.000000 34 H 6.608276 7.137729 0.967259 0.000000 35 H 7.358653 6.796330 3.540778 4.240482 0.000000 36 O 7.652830 6.822607 4.800709 5.403026 1.357890 37 H 8.498810 7.604407 5.355530 6.048368 1.837668 36 37 36 O 0.000000 37 H 0.966827 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.996272 -0.991881 -0.501672 2 8 0 -6.300762 -0.054713 0.324973 3 6 0 -4.954183 0.101006 0.132623 4 6 0 -4.202279 -0.600739 -0.822905 5 6 0 -2.827818 -0.361177 -0.931481 6 6 0 -2.173397 0.565683 -0.108719 7 6 0 -0.685864 0.840689 -0.248468 8 6 0 0.176150 -0.394228 -0.071141 9 6 0 1.627028 -0.238289 -0.123687 10 6 0 2.302325 0.958285 0.248589 11 6 0 3.684186 1.037214 0.284919 12 6 0 4.455700 -0.089530 -0.056710 13 6 0 3.826988 -1.292058 -0.434208 14 6 0 2.445487 -1.353479 -0.464043 15 1 0 1.964231 -2.286122 -0.760567 16 1 0 4.431056 -2.155227 -0.702438 17 7 0 5.884312 -0.010519 -0.026385 18 8 0 6.552348 -1.013752 -0.340448 19 8 0 6.424062 1.058924 0.314633 20 1 0 4.181430 1.961543 0.567987 21 1 0 1.726918 1.844405 0.509088 22 1 0 -0.157950 -1.210073 -0.726214 23 1 0 -0.418336 1.591227 0.511809 24 6 0 -2.946771 1.262391 0.833533 25 6 0 -4.317284 1.036760 0.961760 26 1 0 -4.908142 1.581863 1.697682 27 1 0 -2.468746 1.996829 1.483899 28 1 0 -2.263350 -0.911335 -1.684508 29 1 0 -4.668733 -1.328628 -1.482251 30 1 0 -8.041610 -0.950438 -0.182404 31 1 0 -6.924282 -0.713562 -1.563089 32 1 0 -6.608144 -2.010797 -0.358724 33 8 0 -0.405355 1.418960 -1.562865 34 1 0 -0.986057 2.183508 -1.680512 35 1 0 -0.074707 -0.865549 1.122055 36 8 0 -0.378327 -1.366282 2.347185 37 1 0 0.406523 -1.882994 2.574724 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0539196 0.0960650 0.0948536 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.1289216330 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.27D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.30D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999952 -0.009753 0.000441 -0.000113 Ang= -1.12 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25930800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 455. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2003 1889. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 455. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 2259 2140. Error on total polarization charges = 0.02693 SCF Done: E(RB3LYP) = -1012.24779780 A.U. after 16 cycles NFock= 16 Conv=0.52D-08 -V/T= 2.0062 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 0.000025381 -0.000013134 0.000045909 2 8 -0.000045013 0.000031566 -0.000008893 3 6 0.000014681 -0.000048739 -0.000022472 4 6 -0.000135698 0.000031021 0.000059839 5 6 -0.000026290 0.000200089 -0.000005623 6 6 -0.000135065 -0.000300120 -0.000411798 7 6 0.000103408 0.000191354 -0.000134774 8 6 -0.000023714 -0.000045711 0.000279805 9 6 0.000027248 0.000013189 -0.000083502 10 6 -0.000037369 -0.000008113 0.000022116 11 6 0.000011677 -0.000004654 0.000016926 12 6 -0.000014600 -0.000002314 -0.000000033 13 6 0.000011215 0.000022002 -0.000013012 14 6 -0.000012506 0.000037465 -0.000010164 15 1 0.000010188 0.000004342 -0.000011940 16 1 -0.000002842 0.000002910 0.000010798 17 7 -0.000001802 0.000004255 -0.000004118 18 8 -0.000006627 -0.000026803 0.000019507 19 8 0.000011954 0.000032971 -0.000031423 20 1 -0.000001389 -0.000000085 0.000026238 21 1 -0.000008126 -0.000009585 0.000013894 22 1 0.000115776 -0.000030153 0.000054728 23 1 -0.000011581 0.000055565 -0.000036292 24 6 0.000244418 -0.000268731 0.000227217 25 6 0.000072263 0.000067977 -0.000041692 26 1 0.000006536 -0.000011661 0.000000015 27 1 -0.000013767 -0.000036206 -0.000007065 28 1 -0.000048297 0.000061279 0.000045623 29 1 -0.000005120 -0.000003832 -0.000021119 30 1 -0.000001909 -0.000003646 -0.000004134 31 1 0.000000544 0.000001585 -0.000004524 32 1 0.000018540 0.000006136 -0.000009197 33 8 0.000099941 -0.000118456 0.000162581 34 1 -0.000022456 -0.000028150 0.000001889 35 1 -0.000337119 -0.000040218 -0.000034328 36 8 0.000070214 0.000339128 -0.000261970 37 1 0.000047306 -0.000102525 0.000170985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411798 RMS 0.000101413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000675807 RMS 0.000118746 Search for a saddle point. Step number 100 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 95 98 99 100 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06008 0.00030 0.00139 0.00368 0.00391 Eigenvalues --- 0.00483 0.00609 0.00686 0.01365 0.01461 Eigenvalues --- 0.01695 0.01707 0.01765 0.01801 0.01839 Eigenvalues --- 0.01995 0.02050 0.02091 0.02152 0.02294 Eigenvalues --- 0.02318 0.02398 0.02450 0.02581 0.02748 Eigenvalues --- 0.02796 0.02811 0.02866 0.03217 0.04292 Eigenvalues --- 0.04880 0.05405 0.05863 0.06370 0.07055 Eigenvalues --- 0.07670 0.07841 0.08309 0.08406 0.09556 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11415 Eigenvalues --- 0.11739 0.11769 0.12384 0.12459 0.12558 Eigenvalues --- 0.12912 0.15328 0.16120 0.17130 0.17324 Eigenvalues --- 0.17836 0.18082 0.18217 0.18419 0.18850 Eigenvalues --- 0.19431 0.19837 0.21174 0.21789 0.21919 Eigenvalues --- 0.22203 0.24268 0.25593 0.27992 0.29331 Eigenvalues --- 0.32084 0.32688 0.33004 0.33155 0.33954 Eigenvalues --- 0.34105 0.34294 0.34549 0.35489 0.35682 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36521 Eigenvalues --- 0.36714 0.36786 0.37435 0.39419 0.40387 Eigenvalues --- 0.41148 0.41964 0.44202 0.44871 0.45249 Eigenvalues --- 0.45911 0.46427 0.49086 0.49881 0.50385 Eigenvalues --- 0.51797 0.52327 0.52382 0.52584 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 A30 1 -0.82143 0.52469 -0.06056 -0.05754 -0.05682 D39 D36 D44 R16 R17 1 -0.05622 -0.05349 -0.05296 0.04969 -0.04821 RFO step: Lambda0=1.314542232D-07 Lambda=-1.09369705D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04295524 RMS(Int)= 0.00078756 Iteration 2 RMS(Cart)= 0.00103260 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70261 -0.00004 0.00000 -0.00020 -0.00020 2.70241 R2 2.06697 0.00000 0.00000 0.00002 0.00002 2.06699 R3 2.07805 0.00000 0.00000 0.00008 0.00008 2.07813 R4 2.07807 0.00000 0.00000 0.00002 0.00002 2.07809 R5 2.58728 0.00000 0.00000 0.00035 0.00035 2.58764 R6 2.65292 -0.00003 0.00000 -0.00051 -0.00051 2.65241 R7 2.65151 -0.00003 0.00000 0.00037 0.00037 2.65188 R8 2.64448 0.00013 0.00000 0.00076 0.00076 2.64525 R9 2.05463 0.00002 0.00000 0.00003 0.00003 2.05465 R10 2.64850 -0.00009 0.00000 -0.00078 -0.00078 2.64772 R11 2.06002 -0.00008 0.00000 -0.00009 -0.00009 2.05992 R12 2.87084 0.00008 0.00000 0.00063 0.00063 2.87147 R13 2.65327 -0.00010 0.00000 0.00001 0.00001 2.65328 R14 2.86562 -0.00023 0.00000 0.00083 0.00083 2.86645 R15 2.08119 0.00005 0.00000 0.00007 0.00007 2.08126 R16 2.76490 -0.00014 0.00000 -0.00288 -0.00288 2.76201 R17 2.75934 -0.00001 0.00000 0.00011 0.00011 2.75945 R18 2.07556 -0.00005 0.00000 0.00036 0.00036 2.07592 R19 2.47026 -0.00017 0.00000 -0.00065 -0.00065 2.46961 R20 2.69006 -0.00001 0.00000 0.00008 0.00008 2.69014 R21 2.69202 -0.00003 0.00000 -0.00018 -0.00018 2.69185 R22 2.61650 0.00001 0.00000 0.00001 0.00001 2.61650 R23 2.05638 0.00000 0.00000 0.00003 0.00003 2.05641 R24 2.66008 0.00000 0.00000 0.00003 0.00003 2.66011 R25 2.05430 0.00001 0.00000 0.00003 0.00003 2.05433 R26 2.66167 -0.00001 0.00000 -0.00004 -0.00004 2.66163 R27 2.70442 0.00000 0.00000 0.00002 0.00002 2.70444 R28 2.61385 -0.00000 0.00000 0.00005 0.00005 2.61390 R29 2.05442 -0.00001 0.00000 -0.00002 -0.00002 2.05441 R30 2.06089 -0.00000 0.00000 -0.00000 -0.00000 2.06089 R31 2.35374 0.00001 0.00000 0.00001 0.00001 2.35375 R32 2.35370 0.00002 0.00000 0.00002 0.00002 2.35372 R33 3.93413 -0.00007 0.00000 -0.00132 -0.00132 3.93281 R34 2.63592 -0.00010 0.00000 -0.00048 -0.00048 2.63544 R35 2.06221 -0.00003 0.00000 -0.00019 -0.00019 2.06203 R36 2.05957 -0.00001 0.00000 0.00003 0.00003 2.05960 R37 1.82785 -0.00001 0.00000 -0.00002 -0.00002 1.82784 R38 2.56604 -0.00023 0.00000 -0.00225 -0.00225 2.56379 R39 1.82704 0.00012 0.00000 0.00026 0.00026 1.82730 A1 1.84547 0.00001 0.00000 0.00015 0.00015 1.84562 A2 1.93930 -0.00000 0.00000 0.00009 0.00009 1.93939 A3 1.93948 -0.00001 0.00000 -0.00004 -0.00004 1.93944 A4 1.91210 -0.00000 0.00000 -0.00009 -0.00009 1.91201 A5 1.91185 0.00001 0.00000 0.00011 0.00011 1.91196 A6 1.91439 -0.00000 0.00000 -0.00020 -0.00020 1.91419 A7 2.06194 -0.00007 0.00000 -0.00037 -0.00037 2.06157 A8 2.17189 0.00003 0.00000 0.00022 0.00022 2.17211 A9 2.02558 -0.00000 0.00000 -0.00019 -0.00019 2.02539 A10 2.08571 -0.00003 0.00000 -0.00003 -0.00003 2.08568 A11 2.08666 -0.00000 0.00000 -0.00009 -0.00009 2.08657 A12 2.11487 0.00001 0.00000 0.00021 0.00021 2.11508 A13 2.08165 -0.00000 0.00000 -0.00012 -0.00012 2.08153 A14 2.12501 -0.00004 0.00000 -0.00022 -0.00022 2.12480 A15 2.06664 0.00002 0.00000 0.00121 0.00121 2.06785 A16 2.09150 0.00002 0.00000 -0.00099 -0.00099 2.09051 A17 2.12107 0.00067 0.00000 0.00016 0.00015 2.12122 A18 2.05435 0.00001 0.00000 0.00048 0.00048 2.05483 A19 2.10744 -0.00068 0.00000 -0.00046 -0.00047 2.10696 A20 1.98061 -0.00006 0.00000 -0.00346 -0.00346 1.97715 A21 1.87310 -0.00003 0.00000 -0.00001 -0.00001 1.87308 A22 1.91975 0.00011 0.00000 0.00309 0.00309 1.92284 A23 1.91364 -0.00015 0.00000 -0.00017 -0.00017 1.91347 A24 1.89434 0.00012 0.00000 -0.00006 -0.00005 1.89429 A25 2.06423 -0.00007 0.00000 -0.00121 -0.00121 2.06302 A26 1.94148 0.00021 0.00000 -0.00152 -0.00152 1.93995 A27 1.86635 -0.00043 0.00000 0.00046 0.00046 1.86681 A28 1.93919 -0.00010 0.00000 0.00035 0.00035 1.93954 A29 1.83592 0.00033 0.00000 0.00141 0.00141 1.83733 A30 1.79077 0.00006 0.00000 0.00109 0.00109 1.79187 A31 2.15522 -0.00011 0.00000 -0.00080 -0.00080 2.15442 A32 2.08963 0.00010 0.00000 0.00080 0.00080 2.09044 A33 2.03528 0.00001 0.00000 0.00001 0.00001 2.03529 A34 2.12731 0.00001 0.00000 0.00008 0.00008 2.12739 A35 2.09007 -0.00001 0.00000 -0.00010 -0.00010 2.08997 A36 2.06579 0.00000 0.00000 0.00001 0.00001 2.06581 A37 2.08864 -0.00002 0.00000 -0.00013 -0.00013 2.08851 A38 2.10809 0.00000 0.00000 0.00003 0.00003 2.10811 A39 2.08644 0.00002 0.00000 0.00010 0.00010 2.08654 A40 2.09877 0.00000 0.00000 0.00002 0.00002 2.09880 A41 2.09185 0.00003 0.00000 0.00009 0.00009 2.09193 A42 2.09255 -0.00003 0.00000 -0.00011 -0.00011 2.09244 A43 2.08234 0.00001 0.00000 0.00007 0.00007 2.08240 A44 2.08975 -0.00001 0.00000 -0.00004 -0.00004 2.08971 A45 2.11109 -0.00001 0.00000 -0.00003 -0.00003 2.11106 A46 2.13403 -0.00001 0.00000 -0.00006 -0.00006 2.13397 A47 2.07247 0.00002 0.00000 0.00007 0.00007 2.07254 A48 2.07669 -0.00000 0.00000 -0.00001 -0.00001 2.07667 A49 2.07783 -0.00003 0.00000 -0.00006 -0.00006 2.07777 A50 2.07807 0.00002 0.00000 0.00004 0.00004 2.07812 A51 2.12728 0.00001 0.00000 0.00002 0.00002 2.12730 A52 2.12072 0.00005 0.00000 -0.00032 -0.00032 2.12040 A53 2.08590 -0.00002 0.00000 0.00020 0.00020 2.08611 A54 2.07656 -0.00003 0.00000 0.00012 0.00012 2.07668 A55 2.09387 0.00001 0.00000 0.00018 0.00018 2.09405 A56 2.07886 -0.00000 0.00000 -0.00020 -0.00020 2.07866 A57 2.11045 -0.00001 0.00000 0.00002 0.00002 2.11046 A58 1.88238 -0.00001 0.00000 0.00032 0.00032 1.88270 A59 1.62288 0.00001 0.00000 0.00159 0.00159 1.62447 A60 1.80072 0.00030 0.00000 0.00692 0.00692 1.80764 A61 3.10818 -0.00004 0.00000 0.00238 0.00238 3.11056 A62 3.13340 0.00049 0.00000 -0.00210 -0.00210 3.13130 D1 -3.13810 -0.00001 0.00000 -0.00373 -0.00373 3.14136 D2 -1.06484 -0.00000 0.00000 -0.00370 -0.00370 -1.06854 D3 1.07203 -0.00002 0.00000 -0.00393 -0.00393 1.06810 D4 -0.00250 0.00003 0.00000 0.00505 0.00505 0.00255 D5 3.13540 0.00003 0.00000 0.00404 0.00404 3.13944 D6 -3.14101 0.00001 0.00000 -0.00063 -0.00063 3.14155 D7 0.00090 0.00001 0.00000 -0.00025 -0.00025 0.00065 D8 0.00440 0.00000 0.00000 0.00041 0.00041 0.00481 D9 -3.13688 0.00001 0.00000 0.00079 0.00079 -3.13609 D10 -3.13930 -0.00002 0.00000 0.00027 0.00027 -3.13903 D11 -0.00225 0.00000 0.00000 0.00010 0.00010 -0.00215 D12 -0.00121 -0.00001 0.00000 -0.00069 -0.00069 -0.00189 D13 3.13584 0.00001 0.00000 -0.00086 -0.00086 3.13498 D14 -0.00008 -0.00001 0.00000 -0.00013 -0.00013 -0.00021 D15 -3.13421 0.00002 0.00000 0.00003 0.00003 -3.13417 D16 3.14120 -0.00001 0.00000 -0.00050 -0.00050 3.14070 D17 0.00708 0.00002 0.00000 -0.00034 -0.00034 0.00674 D18 -3.12133 0.00000 0.00000 -0.00735 -0.00735 -3.12868 D19 -0.00723 0.00002 0.00000 0.00012 0.00012 -0.00711 D20 0.01269 -0.00003 0.00000 -0.00750 -0.00751 0.00518 D21 3.12678 -0.00000 0.00000 -0.00004 -0.00003 3.12675 D22 -1.01450 -0.00037 0.00000 -0.06213 -0.06213 -1.07663 D23 -3.13144 -0.00013 0.00000 -0.05974 -0.05974 3.09200 D24 1.11127 -0.00018 0.00000 -0.06234 -0.06234 1.04893 D25 2.15542 -0.00040 0.00000 -0.06984 -0.06984 2.08559 D26 0.03848 -0.00016 0.00000 -0.06745 -0.06745 -0.02897 D27 -2.00200 -0.00021 0.00000 -0.07005 -0.07005 -2.07205 D28 0.01051 -0.00003 0.00000 -0.00040 -0.00040 0.01010 D29 -3.13312 -0.00003 0.00000 0.00051 0.00051 -3.13261 D30 3.12483 0.00001 0.00000 0.00701 0.00701 3.13184 D31 -0.01880 0.00001 0.00000 0.00793 0.00793 -0.01087 D32 -3.09352 0.00012 0.00000 -0.00020 -0.00020 -3.09372 D33 0.91430 0.00011 0.00000 0.00202 0.00202 0.91632 D34 -1.02803 0.00017 0.00000 0.00122 0.00122 -1.02681 D35 -0.99946 -0.00006 0.00000 -0.00262 -0.00262 -1.00208 D36 3.00837 -0.00007 0.00000 -0.00040 -0.00040 3.00796 D37 1.06603 -0.00002 0.00000 -0.00120 -0.00120 1.06483 D38 1.04980 -0.00007 0.00000 -0.00179 -0.00179 1.04801 D39 -1.22556 -0.00008 0.00000 0.00043 0.00043 -1.22513 D40 3.11529 -0.00003 0.00000 -0.00037 -0.00037 3.11492 D41 0.92491 -0.00004 0.00000 -0.00098 -0.00098 0.92392 D42 3.10123 0.00004 0.00000 -0.00331 -0.00331 3.09792 D43 0.49717 -0.00014 0.00000 0.00643 0.00643 0.50360 D44 -2.73119 -0.00013 0.00000 0.00655 0.00655 -2.72463 D45 2.77357 0.00001 0.00000 0.00336 0.00336 2.77693 D46 -0.45478 0.00002 0.00000 0.00348 0.00348 -0.45130 D47 -1.58426 0.00021 0.00000 0.00550 0.00550 -1.57876 D48 1.47057 0.00022 0.00000 0.00562 0.00562 1.47619 D49 -2.73822 0.00015 0.00000 0.08585 0.08585 -2.65236 D50 -0.52315 -0.00011 0.00000 0.08570 0.08570 -0.43745 D51 1.50833 0.00004 0.00000 0.08646 0.08646 1.59479 D52 3.05271 0.00002 0.00000 0.00119 0.00119 3.05389 D53 -0.09467 0.00002 0.00000 0.00145 0.00145 -0.09322 D54 -0.00462 0.00001 0.00000 0.00103 0.00103 -0.00358 D55 3.13119 0.00001 0.00000 0.00130 0.00130 3.13248 D56 -3.05692 -0.00001 0.00000 -0.00072 -0.00072 -3.05764 D57 0.08749 0.00000 0.00000 -0.00035 -0.00035 0.08714 D58 0.00375 -0.00001 0.00000 -0.00066 -0.00066 0.00309 D59 -3.13503 0.00000 0.00000 -0.00028 -0.00028 -3.13531 D60 0.00271 0.00000 0.00000 -0.00048 -0.00048 0.00223 D61 3.13720 0.00000 0.00000 0.00018 0.00018 3.13738 D62 -3.13317 -0.00000 0.00000 -0.00074 -0.00074 -3.13391 D63 0.00132 0.00000 0.00000 -0.00008 -0.00008 0.00124 D64 0.00028 -0.00001 0.00000 -0.00049 -0.00049 -0.00021 D65 3.13664 -0.00002 0.00000 -0.00069 -0.00069 3.13595 D66 -3.13430 -0.00001 0.00000 -0.00114 -0.00114 -3.13544 D67 0.00207 -0.00002 0.00000 -0.00134 -0.00134 0.00072 D68 -0.00113 0.00001 0.00000 0.00085 0.00085 -0.00028 D69 3.13488 0.00001 0.00000 0.00041 0.00041 3.13529 D70 -3.13749 0.00002 0.00000 0.00106 0.00106 -3.13644 D71 -0.00148 0.00001 0.00000 0.00061 0.00061 -0.00087 D72 -3.13299 -0.00003 0.00000 -0.00547 -0.00547 -3.13845 D73 0.00992 -0.00004 0.00000 -0.00565 -0.00565 0.00427 D74 0.00340 -0.00003 0.00000 -0.00567 -0.00567 -0.00227 D75 -3.13688 -0.00005 0.00000 -0.00586 -0.00586 3.14045 D76 -0.00098 -0.00000 0.00000 -0.00026 -0.00026 -0.00124 D77 3.13779 -0.00001 0.00000 -0.00063 -0.00063 3.13715 D78 -3.13692 0.00000 0.00000 0.00019 0.00019 -3.13673 D79 0.00185 -0.00000 0.00000 -0.00018 -0.00018 0.00166 D80 -2.11744 0.00006 0.00000 0.00248 0.00248 -2.11496 D81 -0.00644 0.00003 0.00000 0.00070 0.00070 -0.00575 D82 3.13978 0.00000 0.00000 0.00087 0.00087 3.14065 D83 3.13717 0.00003 0.00000 -0.00021 -0.00021 3.13696 D84 0.00021 -0.00000 0.00000 -0.00003 -0.00003 0.00017 Item Value Threshold Converged? Maximum Force 0.000676 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.187845 0.001800 NO RMS Displacement 0.043018 0.001200 NO Predicted change in Energy=-5.727767D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.022801 -0.987516 -0.729888 2 8 0 -6.333570 -0.252520 0.284904 3 6 0 -4.992650 -0.028439 0.121332 4 6 0 -4.242478 -0.469232 -0.980040 5 6 0 -2.873897 -0.181981 -1.042673 6 6 0 -2.224854 0.538287 -0.031205 7 6 0 -0.742371 0.861803 -0.111913 8 6 0 0.139574 -0.371864 -0.145174 9 6 0 1.587679 -0.184696 -0.161007 10 6 0 2.240050 0.937508 0.423459 11 6 0 3.620140 1.033544 0.480274 12 6 0 4.412957 0.000237 -0.053817 13 6 0 3.807285 -1.126530 -0.643181 14 6 0 2.427192 -1.206258 -0.690842 15 1 0 1.963888 -2.079125 -1.152150 16 1 0 4.427728 -1.916844 -1.058319 17 7 0 5.839832 0.098397 -0.003564 18 8 0 6.526694 -0.823069 -0.483690 19 8 0 6.359273 1.102085 0.520032 20 1 0 4.099619 1.900727 0.927361 21 1 0 1.647765 1.751776 0.836200 22 1 0 -0.178691 -1.065457 -0.935364 23 1 0 -0.491544 1.472362 0.769726 24 6 0 -2.996551 0.977057 1.056603 25 6 0 -4.360576 0.699173 1.141306 26 1 0 -4.950617 1.043605 1.990471 27 1 0 -2.522524 1.547814 1.856729 28 1 0 -2.309576 -0.526611 -1.909284 29 1 0 -4.705254 -1.030528 -1.788096 30 1 0 -8.063563 -1.046484 -0.398611 31 1 0 -6.973611 -0.468036 -1.697909 32 1 0 -6.611405 -2.002129 -0.832857 33 8 0 -0.465484 1.663109 -1.302503 34 1 0 -1.060252 2.425808 -1.291889 35 1 0 -0.108305 -1.047228 0.945845 36 8 0 -0.404939 -1.759940 2.061501 37 1 0 0.414355 -2.237665 2.250063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430056 0.000000 3 C 2.401232 1.369319 0.000000 4 C 2.839259 2.453510 1.403594 0.000000 5 C 4.237939 3.706316 2.422312 1.399803 0.000000 6 C 5.082965 4.196052 2.829336 2.446669 1.401111 7 C 6.576145 5.714953 4.348771 3.843963 2.549354 8 C 7.212526 6.488513 5.150601 4.461935 3.150011 9 C 8.666517 7.934080 6.588237 5.894278 4.547857 10 C 9.530810 8.656924 7.303170 6.780258 5.436475 11 C 10.900521 10.038350 8.685436 8.137052 6.780073 12 C 11.498230 10.754835 9.407282 8.717503 7.355902 13 C 10.831325 10.220674 8.901075 8.083576 6.759435 14 C 9.452605 8.866378 7.556516 6.716498 5.410589 15 H 9.062588 8.616811 7.363457 6.414075 5.197625 16 H 11.492873 10.971771 9.679936 8.790573 7.504913 17 N 12.928808 12.181874 10.833944 10.145377 8.779944 18 O 13.552730 12.895839 11.562560 10.786410 9.438992 19 O 13.601788 12.767087 11.415043 10.822032 9.452106 20 H 11.610196 10.672426 9.329562 8.879497 7.539804 21 H 9.226866 8.247596 6.911968 6.551837 5.264504 22 H 6.847638 6.327121 5.036488 4.107535 2.838341 23 H 7.138428 6.110609 4.788818 4.571758 3.420124 24 C 4.823047 3.639104 2.422842 2.791416 2.401120 25 C 3.665205 2.351989 1.403312 2.424712 2.785034 26 H 3.977405 2.549796 2.155163 3.407943 3.874893 27 H 5.776762 4.498434 3.405540 3.882522 3.394435 28 H 4.880358 4.591526 3.401538 2.145436 1.090065 29 H 2.548074 2.748461 2.175475 1.087276 2.151640 30 H 1.093804 2.022485 3.276776 3.907937 5.300454 31 H 1.099701 2.094670 2.725268 2.823902 4.161588 32 H 1.099677 2.094686 2.725123 2.825465 4.162442 33 O 7.095922 6.373691 5.038241 4.349315 3.045049 34 H 6.893375 6.121079 4.846058 4.313360 3.186218 35 H 7.114907 6.310493 5.057131 4.597227 3.514449 36 O 7.223890 6.370030 5.273466 5.063952 4.268677 37 H 8.108901 7.303229 6.216742 5.936920 5.087293 6 7 8 9 10 6 C 0.000000 7 C 1.519517 0.000000 8 C 2.536116 1.516861 0.000000 9 C 3.882649 2.554741 1.460237 0.000000 10 C 4.505715 3.031038 2.539645 1.423562 0.000000 11 C 5.888195 4.405869 3.805351 2.454841 1.384593 12 C 6.659621 5.227148 4.290526 2.833353 2.414082 13 C 6.287514 4.993504 3.777517 2.458900 2.802534 14 C 5.011995 3.828598 2.495428 1.424463 2.423308 15 H 5.064872 4.129769 2.693857 2.170889 3.414511 16 H 7.165157 5.945291 4.648554 3.445487 3.889591 17 N 8.076721 6.627210 5.721375 4.264473 3.720871 18 O 8.868350 7.471032 6.411980 4.990543 4.722062 19 O 8.620265 7.133754 6.426483 4.988760 4.123640 20 H 6.540188 5.060071 4.690092 3.441421 2.153997 21 H 4.149955 2.720977 2.783448 2.178981 1.088205 22 H 2.752504 2.170285 1.098527 2.120243 3.421779 23 H 2.125641 1.101356 2.153259 2.816963 2.804921 24 C 1.404053 2.541662 3.619274 4.883382 5.274887 25 C 2.441716 3.832547 4.801406 6.152965 6.643822 26 H 3.431079 4.707697 5.698647 6.991917 7.360196 27 H 2.161493 2.741371 3.844418 4.895572 5.010874 28 H 2.160640 2.759414 3.022312 4.285088 5.318312 29 H 3.420560 4.700526 5.158041 6.554682 7.549927 30 H 6.061106 7.571236 8.234732 9.692555 10.525040 31 H 5.132375 6.565989 7.281321 8.702760 9.558625 32 H 5.132074 6.570192 6.978996 8.424929 9.411060 33 O 2.444751 1.461595 2.417979 2.988792 3.290192 34 H 2.551148 1.984818 3.252923 3.886537 4.006177 35 H 2.819267 2.272728 1.306860 2.201238 3.118788 36 O 3.601855 3.422153 2.663206 3.375125 4.117691 37 H 4.458197 4.064929 3.048586 3.377074 4.092843 11 12 13 14 15 11 C 0.000000 12 C 1.407671 0.000000 13 C 2.441945 1.408472 0.000000 14 C 2.794879 2.409294 1.383215 0.000000 15 H 3.885446 3.395294 2.136492 1.090574 0.000000 16 H 3.424070 2.164357 1.087146 2.154557 2.470960 17 N 2.456752 1.431129 2.457804 3.717605 4.591709 18 O 3.581103 2.308789 2.740933 4.122580 4.779510 19 O 2.740279 2.309008 3.582239 4.717619 5.677649 20 H 1.087103 2.161656 3.422915 3.881875 4.972418 21 H 2.129039 3.392096 3.890597 3.418967 4.327733 22 H 4.565189 4.795421 3.997137 2.621115 2.380161 23 H 4.145153 5.186474 5.218283 4.222238 4.726079 24 C 6.641984 7.555662 7.321648 6.102248 6.230955 25 C 8.015023 8.882101 8.557542 7.284314 7.278580 26 H 8.702797 9.640760 9.399279 8.165990 8.212058 27 H 6.315966 7.358403 7.312192 6.210856 6.506608 28 H 6.580699 6.993768 6.275262 4.937965 4.609344 29 H 8.872321 9.338735 8.589724 7.218492 6.780962 30 H 11.899911 12.525098 11.873637 10.496041 10.108608 31 H 10.919101 11.514176 10.852363 9.483367 9.097931 32 H 10.752866 11.231782 10.457138 9.074680 8.581581 33 O 4.501885 5.303164 5.145225 4.120069 4.464165 34 H 5.194712 6.113284 6.060763 5.071038 5.427650 35 H 4.295076 4.747455 4.226481 3.022050 3.124161 36 O 5.148310 5.548416 5.045726 3.987847 4.005094 37 H 4.910195 5.128829 4.595373 3.710018 3.741823 16 17 18 19 20 16 H 0.000000 17 N 2.677264 0.000000 18 O 2.435611 1.245553 0.000000 19 O 3.916120 1.245536 2.177546 0.000000 20 H 4.315603 2.672705 3.911627 2.431005 0.000000 21 H 4.977567 4.583916 5.672380 4.766590 2.458066 22 H 4.686051 6.200437 6.724950 7.039985 5.529189 23 H 6.247216 6.524728 7.489709 6.865359 4.613797 24 C 8.244239 8.943023 9.813520 9.372033 7.157200 25 C 9.429537 10.282022 11.112627 10.745394 8.547772 26 H 10.296248 11.013781 11.888424 11.405228 9.152684 27 H 8.295021 8.688527 9.642978 8.992873 6.696347 28 H 6.931678 8.392571 8.955439 9.148944 7.417298 29 H 9.204862 10.754434 11.309340 11.502141 9.669113 30 H 12.538943 13.956045 14.592216 14.610902 12.585200 31 H 11.510805 12.937386 13.559447 13.606996 11.624091 32 H 11.041764 12.654376 13.195520 13.405407 11.535020 33 O 6.067884 6.625147 7.466063 7.086163 5.086150 34 H 7.002222 7.395119 8.292777 7.751430 5.641370 35 H 5.034729 6.131408 6.790953 6.828649 5.137841 36 O 5.754352 6.834842 7.443337 7.504791 5.914204 37 H 5.211091 6.322326 6.843623 7.034841 5.697104 21 22 23 24 25 21 H 0.000000 22 H 3.796206 0.000000 23 H 2.158503 3.073391 0.000000 24 C 4.713644 4.010004 2.569569 0.000000 25 C 6.107472 4.991456 3.962991 1.394617 0.000000 26 H 6.735910 5.981633 4.642993 2.166774 1.089891 27 H 4.298185 4.485368 2.304810 1.091177 2.147197 28 H 5.328159 2.404069 3.805027 3.395503 3.874951 29 H 7.415456 4.606316 5.528315 3.878450 3.419366 30 H 10.181596 7.903143 8.065052 5.646855 4.373874 31 H 9.256208 6.863623 7.202191 5.049023 4.031311 32 H 9.224502 6.501359 7.217552 5.051017 4.032441 33 O 3.007945 2.768052 2.081153 3.527372 4.698204 34 H 3.509478 3.618452 2.341526 3.370987 4.449028 35 H 3.306090 1.882613 2.554648 3.528734 4.601079 36 O 4.248189 3.084590 3.481948 3.900952 4.747742 37 H 4.408622 3.445681 4.095895 4.836638 5.714396 26 27 28 29 30 26 H 0.000000 27 H 2.483495 0.000000 28 H 4.964752 4.304816 0.000000 29 H 4.317383 4.969598 2.451100 0.000000 30 H 4.445967 6.520740 5.971664 3.634441 0.000000 31 H 4.470090 6.042456 4.669189 2.338797 1.791863 32 H 4.472795 6.046066 4.673497 2.343054 1.791813 33 O 5.598561 3.771665 2.926385 5.046496 8.117248 34 H 5.274402 3.580909 3.264777 5.047625 7.867727 35 H 5.376877 3.659564 3.642581 5.348518 8.068066 36 O 5.341170 3.932854 4.573388 5.817572 8.075623 37 H 6.294207 4.807268 5.258106 6.631312 8.961556 31 32 33 34 35 31 H 0.000000 32 H 1.798040 0.000000 33 O 6.859580 7.171254 0.000000 34 H 6.595984 7.115661 0.967250 0.000000 35 H 7.379520 6.809252 3.539573 4.239769 0.000000 36 O 7.677866 6.852458 4.799735 5.403254 1.356701 37 H 8.561548 7.676013 5.348914 6.038864 1.841547 36 37 36 O 0.000000 37 H 0.966964 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.001767 -0.960960 -0.528657 2 8 0 -6.293442 -0.078416 0.345671 3 6 0 -4.949580 0.089248 0.143285 4 6 0 -4.213858 -0.545404 -0.869634 5 6 0 -2.840611 -0.298971 -0.983273 6 6 0 -2.172755 0.569264 -0.109633 7 6 0 -0.685064 0.846214 -0.247495 8 6 0 0.173889 -0.391921 -0.074034 9 6 0 1.625073 -0.237726 -0.124834 10 6 0 2.301221 0.954428 0.260032 11 6 0 3.683140 1.032380 0.296399 12 6 0 4.453830 -0.091186 -0.057399 13 6 0 3.824260 -1.289553 -0.446435 14 6 0 2.442689 -1.349889 -0.476536 15 1 0 1.960845 -2.279136 -0.782603 16 1 0 4.427739 -2.150291 -0.723617 17 7 0 5.882526 -0.013140 -0.027972 18 8 0 6.549638 -1.015361 -0.347215 19 8 0 6.423251 1.054475 0.317248 20 1 0 4.180972 1.953317 0.589371 21 1 0 1.726321 1.837831 0.530735 22 1 0 -0.161510 -1.202801 -0.734899 23 1 0 -0.418097 1.591996 0.517700 24 6 0 -2.930113 1.200043 0.890313 25 6 0 -4.298507 0.966480 1.024110 26 1 0 -4.877321 1.460534 1.804333 27 1 0 -2.441178 1.888586 1.581340 28 1 0 -2.287615 -0.795676 -1.780594 29 1 0 -4.691415 -1.226177 -1.570103 30 1 0 -8.041549 -0.943308 -0.189613 31 1 0 -6.948520 -0.613440 -1.570645 32 1 0 -6.609650 -1.986038 -0.459749 33 8 0 -0.400247 1.429541 -1.557026 34 1 0 -0.980848 2.194266 -1.673949 35 1 0 -0.080177 -0.868505 1.116009 36 8 0 -0.383534 -1.376804 2.336765 37 1 0 0.427907 -1.831341 2.601302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0543594 0.0960238 0.0950366 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.4346914221 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.30D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999950 -0.009973 -0.000176 0.000239 Ang= -1.14 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25754700. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2762 2362. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1508. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2274 1820. Error on total polarization charges = 0.02695 SCF Done: E(RB3LYP) = -1012.24785244 A.U. after 15 cycles NFock= 15 Conv=0.61D-08 -V/T= 2.0062 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 0.000000815 -0.000001186 -0.000003042 2 8 0.000002092 -0.000001906 -0.000002906 3 6 -0.000003426 0.000005167 0.000020347 4 6 0.000020731 -0.000002529 -0.000008589 5 6 -0.000012316 0.000000501 -0.000003831 6 6 -0.000028403 0.000022374 0.000043632 7 6 -0.000006371 0.000023201 -0.000049588 8 6 -0.000003681 0.000095926 -0.000008020 9 6 0.000040993 0.000016563 -0.000020896 10 6 -0.000016386 -0.000016640 0.000011019 11 6 0.000004301 -0.000000058 0.000006020 12 6 -0.000028522 -0.000010889 -0.000007875 13 6 0.000026463 0.000018677 0.000004115 14 6 -0.000031946 0.000012530 0.000010353 15 1 0.000001585 0.000003808 -0.000007354 16 1 -0.000000743 0.000003706 -0.000000039 17 7 0.000031794 0.000004648 -0.000000427 18 8 -0.000006162 0.000004375 0.000013169 19 8 -0.000008532 -0.000004671 -0.000011771 20 1 -0.000002271 -0.000001428 0.000007431 21 1 0.000001621 -0.000006775 0.000006052 22 1 -0.000039713 -0.000032037 0.000044904 23 1 -0.000033233 -0.000016843 0.000017897 24 6 -0.000071696 0.000035505 -0.000013691 25 6 -0.000023144 -0.000010948 -0.000003076 26 1 -0.000000762 -0.000004202 0.000000208 27 1 0.000000131 -0.000000792 0.000006108 28 1 -0.000002154 0.000009846 -0.000008745 29 1 0.000001205 0.000004956 -0.000001751 30 1 0.000000465 -0.000000623 -0.000003322 31 1 0.000003002 -0.000000100 -0.000002228 32 1 -0.000001272 -0.000003149 -0.000003380 33 8 0.000054806 0.000019091 -0.000048078 34 1 -0.000012463 -0.000010278 0.000014830 35 1 -0.000003189 -0.000170028 0.000021468 36 8 0.000137908 -0.000011877 0.000073075 37 1 0.000008472 0.000026084 -0.000092024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170028 RMS 0.000031196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472431 RMS 0.000066516 Search for a saddle point. Step number 101 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 94 95 96 98 99 100 101 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06004 -0.00010 0.00235 0.00275 0.00387 Eigenvalues --- 0.00406 0.00607 0.00667 0.01365 0.01461 Eigenvalues --- 0.01694 0.01707 0.01765 0.01801 0.01838 Eigenvalues --- 0.01996 0.02046 0.02092 0.02152 0.02292 Eigenvalues --- 0.02314 0.02398 0.02452 0.02576 0.02745 Eigenvalues --- 0.02796 0.02811 0.02866 0.03217 0.04286 Eigenvalues --- 0.04905 0.05426 0.05895 0.06332 0.07015 Eigenvalues --- 0.07662 0.07831 0.08309 0.08406 0.09529 Eigenvalues --- 0.10785 0.10797 0.11081 0.11346 0.11413 Eigenvalues --- 0.11739 0.11766 0.12381 0.12457 0.12558 Eigenvalues --- 0.12905 0.15294 0.16110 0.17129 0.17324 Eigenvalues --- 0.17831 0.18082 0.18213 0.18418 0.18850 Eigenvalues --- 0.19432 0.19836 0.21144 0.21789 0.21918 Eigenvalues --- 0.22194 0.24266 0.25592 0.27991 0.29331 Eigenvalues --- 0.32083 0.32687 0.33004 0.33155 0.33951 Eigenvalues --- 0.34104 0.34294 0.34549 0.35489 0.35681 Eigenvalues --- 0.35740 0.35854 0.36105 0.36483 0.36521 Eigenvalues --- 0.36713 0.36786 0.37435 0.39419 0.40388 Eigenvalues --- 0.41146 0.41964 0.44202 0.44868 0.45249 Eigenvalues --- 0.45912 0.46427 0.49086 0.49881 0.50378 Eigenvalues --- 0.51797 0.52327 0.52382 0.52584 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 0.82178 -0.52474 0.06029 0.05718 0.05702 D39 D36 D44 R16 R17 1 0.05541 0.05249 0.05235 -0.04947 0.04818 RFO step: Lambda0=6.562211322D-08 Lambda=-9.83931147D-05. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.143 Iteration 1 RMS(Cart)= 0.06650062 RMS(Int)= 0.18161707 Iteration 2 RMS(Cart)= 0.02619369 RMS(Int)= 0.15614212 Iteration 3 RMS(Cart)= 0.02559355 RMS(Int)= 0.13067030 Iteration 4 RMS(Cart)= 0.02558844 RMS(Int)= 0.10520836 Iteration 5 RMS(Cart)= 0.02572343 RMS(Int)= 0.07975118 Iteration 6 RMS(Cart)= 0.02584207 RMS(Int)= 0.05430386 Iteration 7 RMS(Cart)= 0.02590900 RMS(Int)= 0.02889170 Iteration 8 RMS(Cart)= 0.02591458 RMS(Int)= 0.00420687 Iteration 9 RMS(Cart)= 0.00397691 RMS(Int)= 0.00019327 Iteration 10 RMS(Cart)= 0.00007349 RMS(Int)= 0.00017853 Iteration 11 RMS(Cart)= 0.00000002 RMS(Int)= 0.00017853 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70241 0.00000 0.00000 -0.00031 -0.00031 2.70210 R2 2.06699 -0.00000 0.00000 0.00005 0.00005 2.06704 R3 2.07813 0.00000 0.00000 0.00001 0.00001 2.07814 R4 2.07809 0.00000 0.00000 0.00014 0.00014 2.07823 R5 2.58764 -0.00001 0.00000 0.00048 0.00048 2.58811 R6 2.65241 -0.00000 0.00000 -0.00060 -0.00060 2.65180 R7 2.65188 -0.00001 0.00000 0.00057 0.00055 2.65243 R8 2.64525 -0.00003 0.00000 0.00111 0.00111 2.64636 R9 2.05465 -0.00000 0.00000 0.00005 0.00005 2.05470 R10 2.64772 0.00001 0.00000 -0.00165 -0.00164 2.64608 R11 2.05992 0.00000 0.00000 -0.00040 -0.00040 2.05953 R12 2.87147 0.00009 0.00000 -0.00113 -0.00113 2.87035 R13 2.65328 0.00006 0.00000 -0.00177 -0.00177 2.65151 R14 2.86645 0.00014 0.00000 0.00132 0.00132 2.86778 R15 2.08126 -0.00004 0.00000 0.00016 0.00017 2.08143 R16 2.76201 0.00001 0.00000 -0.00584 -0.00584 2.75617 R17 2.75945 0.00001 0.00000 -0.00173 -0.00173 2.75771 R18 2.07592 -0.00000 0.00000 -0.00044 -0.00044 2.07547 R19 2.46961 0.00006 0.00000 -0.00650 -0.00649 2.46311 R20 2.69014 -0.00002 0.00000 0.00058 0.00058 2.69073 R21 2.69185 -0.00002 0.00000 0.00050 0.00050 2.69234 R22 2.61650 0.00001 0.00000 -0.00079 -0.00079 2.61571 R23 2.05641 -0.00001 0.00000 0.00004 0.00004 2.05645 R24 2.66011 0.00000 0.00000 0.00110 0.00110 2.66121 R25 2.05433 -0.00000 0.00000 0.00007 0.00007 2.05439 R26 2.66163 -0.00002 0.00000 0.00008 0.00008 2.66170 R27 2.70444 0.00002 0.00000 -0.00144 -0.00144 2.70301 R28 2.61390 0.00001 0.00000 -0.00013 -0.00013 2.61377 R29 2.05441 -0.00000 0.00000 -0.00001 -0.00001 2.05439 R30 2.06089 0.00000 0.00000 0.00012 0.00012 2.06100 R31 2.35375 -0.00001 0.00000 0.00093 0.00093 2.35468 R32 2.35372 -0.00001 0.00000 0.00080 0.00080 2.35452 R33 3.93281 0.00004 0.00000 -0.00108 -0.00108 3.93173 R34 2.63544 0.00002 0.00000 -0.00060 -0.00060 2.63484 R35 2.06203 0.00000 0.00000 -0.00033 -0.00033 2.06170 R36 2.05960 -0.00000 0.00000 0.00001 0.00001 2.05960 R37 1.82784 -0.00000 0.00000 -0.00003 -0.00003 1.82781 R38 2.56379 -0.00005 0.00000 0.00595 0.00595 2.56974 R39 1.82730 -0.00003 0.00000 0.00005 0.00005 1.82735 A1 1.84562 0.00000 0.00000 0.00009 0.00009 1.84571 A2 1.93939 -0.00000 0.00000 0.00027 0.00027 1.93966 A3 1.93944 0.00000 0.00000 -0.00009 -0.00009 1.93935 A4 1.91201 -0.00000 0.00000 0.00004 0.00004 1.91205 A5 1.91196 0.00000 0.00000 -0.00008 -0.00008 1.91188 A6 1.91419 -0.00000 0.00000 -0.00022 -0.00022 1.91397 A7 2.06157 -0.00002 0.00000 -0.00029 -0.00029 2.06128 A8 2.17211 -0.00002 0.00000 0.00032 0.00032 2.17243 A9 2.02539 0.00002 0.00000 -0.00039 -0.00039 2.02500 A10 2.08568 0.00000 0.00000 0.00009 0.00008 2.08576 A11 2.08657 0.00001 0.00000 -0.00017 -0.00017 2.08640 A12 2.11508 -0.00000 0.00000 0.00009 0.00009 2.11517 A13 2.08153 -0.00001 0.00000 0.00008 0.00008 2.08161 A14 2.12480 0.00002 0.00000 -0.00108 -0.00106 2.12374 A15 2.06785 -0.00001 0.00000 0.00244 0.00243 2.07028 A16 2.09051 -0.00001 0.00000 -0.00134 -0.00135 2.08916 A17 2.12122 -0.00011 0.00000 0.00432 0.00423 2.12546 A18 2.05483 -0.00003 0.00000 0.00192 0.00187 2.05670 A19 2.10696 0.00014 0.00000 -0.00584 -0.00593 2.10103 A20 1.97715 0.00023 0.00000 -0.01137 -0.01140 1.96575 A21 1.87308 -0.00005 0.00000 -0.00103 -0.00113 1.87196 A22 1.92284 -0.00009 0.00000 0.00953 0.00956 1.93239 A23 1.91347 -0.00001 0.00000 -0.00533 -0.00539 1.90809 A24 1.89429 -0.00013 0.00000 0.00590 0.00593 1.90022 A25 2.06302 -0.00003 0.00000 0.00193 0.00159 2.06462 A26 1.93995 -0.00009 0.00000 0.00399 0.00479 1.94474 A27 1.86681 0.00038 0.00000 -0.05384 -0.05364 1.81317 A28 1.93954 0.00009 0.00000 0.00461 0.00400 1.94354 A29 1.83733 -0.00030 0.00000 0.01754 0.01709 1.85442 A30 1.79187 -0.00004 0.00000 0.02701 0.02680 1.81867 A31 2.15442 0.00001 0.00000 0.00064 0.00063 2.15505 A32 2.09044 -0.00002 0.00000 0.00006 0.00005 2.09049 A33 2.03529 0.00001 0.00000 -0.00008 -0.00008 2.03520 A34 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A35 2.08997 0.00000 0.00000 -0.00017 -0.00017 2.08980 A36 2.06581 0.00000 0.00000 0.00016 0.00016 2.06597 A37 2.08851 -0.00000 0.00000 0.00027 0.00027 2.08878 A38 2.10811 -0.00000 0.00000 -0.00019 -0.00019 2.10792 A39 2.08654 0.00000 0.00000 -0.00008 -0.00008 2.08646 A40 2.09880 0.00000 0.00000 -0.00042 -0.00042 2.09838 A41 2.09193 0.00001 0.00000 0.00062 0.00062 2.09256 A42 2.09244 -0.00001 0.00000 -0.00021 -0.00021 2.09223 A43 2.08240 -0.00000 0.00000 0.00028 0.00028 2.08268 A44 2.08971 0.00000 0.00000 -0.00032 -0.00032 2.08939 A45 2.11106 0.00000 0.00000 0.00003 0.00003 2.11109 A46 2.13397 -0.00000 0.00000 -0.00006 -0.00006 2.13391 A47 2.07254 0.00000 0.00000 0.00036 0.00036 2.07290 A48 2.07667 -0.00000 0.00000 -0.00030 -0.00030 2.07638 A49 2.07777 -0.00000 0.00000 0.00018 0.00018 2.07795 A50 2.07812 -0.00000 0.00000 0.00023 0.00023 2.07834 A51 2.12730 0.00000 0.00000 -0.00041 -0.00041 2.12689 A52 2.12040 0.00000 0.00000 -0.00066 -0.00064 2.11976 A53 2.08611 0.00000 0.00000 0.00015 0.00013 2.08624 A54 2.07668 -0.00000 0.00000 0.00052 0.00051 2.07718 A55 2.09405 -0.00000 0.00000 -0.00006 -0.00006 2.09400 A56 2.07866 0.00000 0.00000 -0.00019 -0.00020 2.07846 A57 2.11046 0.00000 0.00000 0.00025 0.00025 2.11072 A58 1.88270 -0.00002 0.00000 0.00107 0.00102 1.88372 A59 1.62447 -0.00001 0.00000 0.01326 0.01330 1.63776 A60 1.80764 -0.00016 0.00000 -0.00705 -0.00705 1.80060 A61 3.11056 0.00047 0.00000 0.00171 0.00201 3.11258 A62 3.13130 -0.00008 0.00000 0.07734 0.07725 3.20855 D1 3.14136 0.00001 0.00000 0.02483 0.02483 -3.11700 D2 -1.06854 0.00001 0.00000 0.02507 0.02507 -1.04347 D3 1.06810 0.00000 0.00000 0.02492 0.02492 1.09301 D4 0.00255 0.00000 0.00000 -0.02426 -0.02426 -0.02171 D5 3.13944 -0.00001 0.00000 -0.01943 -0.01944 3.12001 D6 3.14155 -0.00002 0.00000 0.00383 0.00383 -3.13781 D7 0.00065 -0.00000 0.00000 0.00091 0.00090 0.00155 D8 0.00481 -0.00000 0.00000 -0.00116 -0.00115 0.00365 D9 -3.13609 0.00001 0.00000 -0.00407 -0.00408 -3.14017 D10 -3.13903 0.00001 0.00000 -0.00424 -0.00423 3.13992 D11 -0.00215 0.00000 0.00000 -0.00447 -0.00448 -0.00663 D12 -0.00189 0.00000 0.00000 0.00034 0.00034 -0.00155 D13 3.13498 -0.00001 0.00000 0.00010 0.00010 3.13508 D14 -0.00021 0.00000 0.00000 -0.00072 -0.00073 -0.00095 D15 -3.13417 0.00002 0.00000 -0.00353 -0.00355 -3.13773 D16 3.14070 -0.00001 0.00000 0.00214 0.00214 -3.14035 D17 0.00674 0.00001 0.00000 -0.00067 -0.00068 0.00606 D18 -3.12868 0.00004 0.00000 -0.01906 -0.01913 3.13538 D19 -0.00711 -0.00000 0.00000 0.00331 0.00332 -0.00379 D20 0.00518 0.00002 0.00000 -0.01620 -0.01626 -0.01108 D21 3.12675 -0.00002 0.00000 0.00617 0.00619 3.13293 D22 -1.07663 0.00005 0.00000 -0.04465 -0.04464 -1.12127 D23 3.09200 -0.00004 0.00000 -0.03014 -0.03016 3.06185 D24 1.04893 -0.00002 0.00000 -0.03797 -0.03800 1.01093 D25 2.08559 0.00009 0.00000 -0.06777 -0.06775 2.01784 D26 -0.02897 -0.00000 0.00000 -0.05327 -0.05326 -0.08223 D27 -2.07205 0.00002 0.00000 -0.06110 -0.06110 -2.13315 D28 0.01010 0.00000 0.00000 -0.00414 -0.00415 0.00596 D29 -3.13261 0.00001 0.00000 -0.00349 -0.00348 -3.13609 D30 3.13184 -0.00004 0.00000 0.01815 0.01810 -3.13325 D31 -0.01087 -0.00003 0.00000 0.01881 0.01876 0.00789 D32 -3.09372 -0.00004 0.00000 0.00112 0.00097 -3.09275 D33 0.91632 -0.00005 0.00000 -0.01169 -0.01155 0.90477 D34 -1.02681 -0.00016 0.00000 -0.01654 -0.01662 -1.04343 D35 -1.00208 0.00004 0.00000 -0.01142 -0.01151 -1.01359 D36 3.00796 0.00003 0.00000 -0.02423 -0.02404 2.98393 D37 1.06483 -0.00008 0.00000 -0.02908 -0.02910 1.03573 D38 1.04801 0.00001 0.00000 -0.00771 -0.00782 1.04019 D39 -1.22513 -0.00000 0.00000 -0.02052 -0.02035 -1.24548 D40 3.11492 -0.00011 0.00000 -0.02537 -0.02541 3.08950 D41 0.92392 -0.00008 0.00000 -0.02263 -0.02265 0.90127 D42 3.09792 0.00007 0.00000 -0.02660 -0.02658 3.07135 D43 0.50360 0.00012 0.00000 -0.01269 -0.01289 0.49071 D44 -2.72463 0.00009 0.00000 -0.00375 -0.00395 -2.72858 D45 2.77693 0.00005 0.00000 -0.00017 -0.00001 2.77692 D46 -0.45130 0.00002 0.00000 0.00877 0.00893 -0.44238 D47 -1.57876 -0.00012 0.00000 0.04211 0.04215 -1.53660 D48 1.47619 -0.00015 0.00000 0.05105 0.05109 1.52728 D49 -2.65236 0.00004 0.00000 -1.61081 -1.61203 2.01879 D50 -0.43745 0.00001 0.00000 -1.64816 -1.64850 -2.08595 D51 1.59479 -0.00009 0.00000 -1.60981 -1.60824 -0.01345 D52 3.05389 -0.00003 0.00000 0.00604 0.00604 3.05993 D53 -0.09322 -0.00002 0.00000 0.00440 0.00440 -0.08882 D54 -0.00358 -0.00000 0.00000 -0.00264 -0.00264 -0.00623 D55 3.13248 0.00001 0.00000 -0.00428 -0.00428 3.12820 D56 -3.05764 0.00003 0.00000 -0.00433 -0.00433 -3.06197 D57 0.08714 0.00002 0.00000 -0.00501 -0.00500 0.08213 D58 0.00309 0.00001 0.00000 0.00405 0.00405 0.00714 D59 -3.13531 -0.00001 0.00000 0.00337 0.00337 -3.13194 D60 0.00223 -0.00000 0.00000 -0.00019 -0.00019 0.00204 D61 3.13738 0.00001 0.00000 -0.00098 -0.00098 3.13640 D62 -3.13391 -0.00002 0.00000 0.00143 0.00143 -3.13248 D63 0.00124 -0.00000 0.00000 0.00064 0.00064 0.00188 D64 -0.00021 0.00001 0.00000 0.00183 0.00183 0.00162 D65 3.13595 0.00001 0.00000 0.00010 0.00010 3.13604 D66 -3.13544 -0.00001 0.00000 0.00261 0.00261 -3.13283 D67 0.00072 0.00000 0.00000 0.00087 0.00087 0.00159 D68 -0.00028 -0.00000 0.00000 -0.00048 -0.00048 -0.00076 D69 3.13529 0.00000 0.00000 -0.00093 -0.00093 3.13436 D70 -3.13644 -0.00001 0.00000 0.00125 0.00125 -3.13519 D71 -0.00087 -0.00000 0.00000 0.00081 0.00081 -0.00006 D72 -3.13845 -0.00002 0.00000 0.01134 0.01134 -3.12711 D73 0.00427 -0.00001 0.00000 0.01104 0.01104 0.01531 D74 -0.00227 -0.00001 0.00000 0.00961 0.00961 0.00734 D75 3.14045 -0.00001 0.00000 0.00931 0.00931 -3.13343 D76 -0.00124 -0.00000 0.00000 -0.00255 -0.00255 -0.00379 D77 3.13715 0.00001 0.00000 -0.00187 -0.00187 3.13528 D78 -3.13673 -0.00001 0.00000 -0.00210 -0.00210 -3.13883 D79 0.00166 0.00000 0.00000 -0.00142 -0.00142 0.00024 D80 -2.11496 0.00001 0.00000 0.02346 0.02345 -2.09151 D81 -0.00575 -0.00000 0.00000 0.00239 0.00238 -0.00336 D82 3.14065 0.00001 0.00000 0.00264 0.00264 -3.13990 D83 3.13696 -0.00001 0.00000 0.00175 0.00172 3.13868 D84 0.00017 -0.00000 0.00000 0.00199 0.00198 0.00215 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000067 0.000300 YES Maximum Displacement 2.405465 0.001800 NO RMS Displacement 0.195854 0.001200 NO Predicted change in Energy=-4.036731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.975542 -1.031787 -0.689050 2 8 0 -6.269144 -0.343299 0.346117 3 6 0 -4.937906 -0.083629 0.156114 4 6 0 -4.207494 -0.469261 -0.978331 5 6 0 -2.845942 -0.152955 -1.063321 6 6 0 -2.187518 0.543051 -0.042175 7 6 0 -0.709033 0.880334 -0.128453 8 6 0 0.171917 -0.355277 -0.142132 9 6 0 1.619629 -0.172455 -0.159892 10 6 0 2.274576 0.964024 0.394068 11 6 0 3.654471 1.060392 0.444511 12 6 0 4.445692 0.012861 -0.065216 13 6 0 3.837366 -1.127165 -0.625737 14 6 0 2.457172 -1.206477 -0.668977 15 1 0 1.992363 -2.089211 -1.109680 16 1 0 4.456230 -1.927873 -1.022908 17 7 0 5.872051 0.110618 -0.021639 18 8 0 6.556962 -0.818390 -0.491181 19 8 0 6.394546 1.121694 0.485448 20 1 0 4.135649 1.938824 0.867234 21 1 0 1.683876 1.789597 0.786164 22 1 0 -0.150520 -1.069384 -0.911764 23 1 0 -0.462069 1.494340 0.751993 24 6 0 -2.937950 0.924133 1.080487 25 6 0 -4.293926 0.617608 1.187455 26 1 0 -4.869162 0.919154 2.062695 27 1 0 -2.453844 1.472148 1.890182 28 1 0 -2.294039 -0.456504 -1.952728 29 1 0 -4.679010 -1.012152 -1.793907 30 1 0 -8.010279 -1.107704 -0.342612 31 1 0 -6.943860 -0.468496 -1.633006 32 1 0 -6.565170 -2.039990 -0.845808 33 8 0 -0.429238 1.672500 -1.320688 34 1 0 -1.041269 2.421402 -1.330981 35 1 0 -0.106761 -0.950649 0.983384 36 8 0 -0.445740 -1.489560 2.184991 37 1 0 -0.858562 -2.329323 1.941175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429889 0.000000 3 C 2.401097 1.369571 0.000000 4 C 2.839403 2.453656 1.403274 0.000000 5 C 4.238634 3.706893 2.422424 1.400391 0.000000 6 C 5.081705 4.194765 2.827840 2.445703 1.400245 7 C 6.575683 5.712909 4.346673 3.844857 2.551087 8 C 7.200204 6.459550 5.125722 4.459984 3.161803 9 C 8.654214 7.906831 6.565746 5.891799 4.556083 10 C 9.524761 8.643294 7.292057 6.779013 5.439792 11 C 10.893087 10.022882 8.672998 8.134790 6.782414 12 C 11.485863 10.728642 9.386704 8.714577 7.361497 13 C 10.813514 10.183344 8.871621 8.079414 6.768100 14 C 9.434353 8.827462 7.525207 6.712448 5.421111 15 H 9.039823 8.568550 7.324836 6.409346 5.211567 16 H 11.471697 10.927889 9.645782 8.785764 7.514898 17 N 12.915540 12.155242 10.813163 10.141437 8.783962 18 O 13.535633 12.862184 11.536501 10.781128 9.443768 19 O 13.593240 12.748908 11.401128 10.820214 9.455688 20 H 11.606254 10.664866 9.323380 8.877670 7.539576 21 H 9.226157 8.245812 6.910422 6.551650 5.264348 22 H 6.828758 6.288643 5.003113 4.101661 2.850985 23 H 7.133249 6.104406 4.783113 4.569240 3.419327 24 C 4.822762 3.639030 2.422782 2.791419 2.400937 25 C 3.665084 2.352165 1.403606 2.424744 2.785035 26 H 3.976821 2.549584 2.155308 3.407835 3.874896 27 H 5.776494 4.498500 3.405584 3.882361 3.393801 28 H 4.883063 4.593361 3.402394 2.147306 1.089855 29 H 2.548558 2.748743 2.175261 1.087301 2.152234 30 H 1.093830 2.022428 3.276726 3.908059 5.301070 31 H 1.099706 2.094718 2.715313 2.813592 4.149342 32 H 1.099750 2.094535 2.734809 2.836087 4.176226 33 O 7.110994 6.398921 5.058955 4.356555 3.039570 34 H 6.895809 6.147106 4.865225 4.301776 3.155282 35 H 7.069920 6.224945 4.977555 4.571222 3.511186 36 O 7.148985 6.213486 5.125675 5.019802 4.254294 37 H 6.783740 5.980209 4.987046 4.816502 4.208712 6 7 8 9 10 6 C 0.000000 7 C 1.518922 0.000000 8 C 2.526642 1.517562 0.000000 9 C 3.875587 2.555782 1.459319 0.000000 10 C 4.503089 3.030174 2.539536 1.423872 0.000000 11 C 5.885010 4.404642 3.804793 2.454749 1.384175 12 C 6.654406 5.227590 4.290291 2.833714 2.414415 13 C 6.279283 4.994706 3.776931 2.459032 2.802747 14 C 5.002687 3.830379 2.494895 1.424727 2.423733 15 H 5.053689 4.132620 2.693826 2.171401 3.415135 16 H 7.155885 5.946934 4.648028 3.445663 3.889795 17 N 8.071188 6.626805 5.720412 4.264075 3.720611 18 O 8.861211 7.470738 6.411327 4.990415 4.722235 19 O 8.617716 7.134140 6.426229 4.989099 4.123998 20 H 6.538934 5.057939 4.689659 3.441343 2.153536 21 H 4.150628 2.718326 2.783566 2.179173 1.088226 22 H 2.739616 2.174147 1.098293 2.122079 3.423600 23 H 2.124342 1.101444 2.149996 2.818370 2.810440 24 C 1.403118 2.536045 3.578122 4.848976 5.257679 25 C 2.440185 3.827806 4.760048 6.116345 6.625306 26 H 3.429745 4.702054 5.647824 6.945209 7.336165 27 H 2.160592 2.733039 3.790040 4.847753 4.985429 28 H 2.158858 2.761767 3.060955 4.314133 5.328939 29 H 3.419759 4.702761 5.166366 6.561094 7.552805 30 H 6.059686 7.570096 8.219164 9.676942 10.517271 31 H 5.116323 6.554090 7.271162 8.694312 9.546764 32 H 5.146043 6.583102 6.980097 8.423129 9.418200 33 O 2.449857 1.458504 2.421211 2.991515 3.279167 34 H 2.550120 1.982762 3.255016 3.896142 4.011804 35 H 2.759069 2.225177 1.303424 2.212033 3.111917 36 O 3.482179 3.322311 2.661503 3.391017 4.077695 37 H 3.735014 3.821992 3.049411 3.899743 4.801690 11 12 13 14 15 11 C 0.000000 12 C 1.408252 0.000000 13 C 2.442189 1.408512 0.000000 14 C 2.795008 2.409465 1.383147 0.000000 15 H 3.885629 3.395355 2.136298 1.090636 0.000000 16 H 3.424305 2.164193 1.087138 2.154509 2.470668 17 N 2.457037 1.430369 2.457027 3.716878 4.590758 18 O 3.581871 2.308654 2.740374 4.121953 4.778398 19 O 2.741066 2.308846 3.582075 4.717625 5.677460 20 H 1.087139 2.162157 3.423189 3.882029 4.972618 21 H 2.128781 3.392531 3.890820 3.419339 4.328341 22 H 4.566550 4.797193 3.998547 2.622555 2.381421 23 H 4.150754 5.191217 5.220687 4.223214 4.725664 24 C 6.624428 7.527365 7.281753 6.058669 6.179406 25 C 7.995313 8.849623 8.511745 7.235396 7.219497 26 H 8.677026 9.597702 9.339097 8.102809 8.136016 27 H 6.290550 7.318245 7.257107 6.151619 6.438262 28 H 6.590334 7.014769 6.309106 4.978402 4.663658 29 H 8.874281 9.343405 8.596890 7.226917 6.792308 30 H 11.890609 12.509350 11.851043 10.473004 10.079911 31 H 10.907712 11.507023 10.848192 9.479102 9.097070 32 H 10.757246 11.227761 10.444828 9.062487 8.561742 33 O 4.490799 5.300524 5.150242 4.128510 4.478744 34 H 5.201412 6.124539 6.073778 5.083193 5.440361 35 H 4.299016 4.769984 4.263399 3.060964 3.175463 36 O 5.132568 5.589885 5.135808 4.080707 4.142316 37 H 5.839318 6.135678 5.485067 4.366666 4.182481 16 17 18 19 20 16 H 0.000000 17 N 2.676291 0.000000 18 O 2.434494 1.246045 0.000000 19 O 3.915617 1.245958 2.178097 0.000000 20 H 4.315872 2.673485 3.912835 2.432298 0.000000 21 H 4.977777 4.583920 5.672757 4.767278 2.457648 22 H 4.687376 6.201297 6.725340 7.042081 5.530407 23 H 6.249118 6.529493 7.494065 6.871905 4.620592 24 C 8.199518 8.915862 9.780587 9.353533 7.149188 25 C 9.377122 10.250173 11.073468 10.723355 8.538495 26 H 10.226898 10.971410 11.836286 11.375406 9.140869 27 H 8.233794 8.650396 9.597504 8.966053 6.684732 28 H 6.971056 8.410455 8.978157 9.161163 7.418266 29 H 9.213338 10.757622 11.312900 11.505320 9.668927 30 H 12.511967 13.939384 14.570871 14.599824 12.580487 31 H 11.509303 12.929789 13.553538 13.598883 11.610423 32 H 11.023393 12.648669 13.183642 13.406070 11.544393 33 O 6.076113 6.620668 7.463217 7.080221 5.069134 34 H 7.016666 7.405950 8.302688 7.764019 5.644955 35 H 5.079475 6.154881 6.826203 6.841750 5.134257 36 O 5.874695 6.880717 7.526633 7.516422 5.871919 37 H 6.098685 7.423416 7.949168 8.163101 6.656769 21 22 23 24 25 21 H 0.000000 22 H 3.797596 0.000000 23 H 2.166431 3.072105 0.000000 24 C 4.711361 3.963955 2.561841 0.000000 25 C 6.104810 4.941708 3.954923 1.394300 0.000000 26 H 6.732720 5.921763 4.633708 2.166643 1.089895 27 H 4.294224 4.428950 2.294152 1.091002 2.147083 28 H 5.326378 2.460469 3.804920 3.394285 3.874792 29 H 7.415718 4.613966 5.526907 3.878483 3.419492 30 H 10.180625 7.880433 8.058800 5.646423 4.373681 31 H 9.240627 6.857896 7.180150 5.034856 4.019549 32 H 9.239904 6.488002 7.231341 5.064915 4.044197 33 O 2.986266 2.786186 2.080582 3.552369 4.726457 34 H 3.508261 3.626951 2.352381 3.413853 4.491767 35 H 3.279363 1.899368 2.481482 3.397037 4.475871 36 O 4.152692 3.139043 3.310198 3.641010 4.499308 37 H 4.976297 3.198129 4.023898 3.955959 4.588488 26 27 28 29 30 26 H 0.000000 27 H 2.483813 0.000000 28 H 4.964607 4.302697 0.000000 29 H 4.317347 4.969469 2.453988 0.000000 30 H 4.445253 6.520351 5.974273 3.634933 0.000000 31 H 4.459613 6.028200 4.660816 2.334737 1.791913 32 H 4.482451 6.060013 4.687778 2.347965 1.791843 33 O 5.632738 3.801166 2.899934 5.048946 8.133779 34 H 5.331656 3.643123 3.199741 5.023620 7.873917 35 H 5.228914 3.492997 3.694471 5.350008 8.015518 36 O 5.038207 3.590420 4.648025 5.829248 7.984788 37 H 5.162585 4.122949 4.553079 5.502872 7.606254 31 32 33 34 35 31 H 0.000000 32 H 1.797966 0.000000 33 O 6.864526 7.187333 0.000000 34 H 6.579005 7.117085 0.967235 0.000000 35 H 7.336477 6.800268 3.506230 4.195273 0.000000 36 O 7.605606 6.850996 4.721089 5.292669 1.359850 37 H 7.298514 6.357387 5.180604 5.771462 1.839378 36 37 36 O 0.000000 37 H 0.966990 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.983939 -1.007403 -0.447729 2 8 0 -6.260445 -0.093477 0.380449 3 6 0 -4.922891 0.075493 0.139364 4 6 0 -4.202217 -0.607018 -0.852596 5 6 0 -2.832941 -0.357069 -1.006558 6 6 0 -2.157205 0.561701 -0.194199 7 6 0 -0.670494 0.828686 -0.353983 8 6 0 0.178358 -0.390284 -0.043243 9 6 0 1.630304 -0.254119 -0.097304 10 6 0 2.314081 0.970037 0.150285 11 6 0 3.695980 1.041914 0.183893 12 6 0 4.460165 -0.120773 -0.033718 13 6 0 3.822904 -1.351200 -0.286408 14 6 0 2.441142 -1.404739 -0.317444 15 1 0 1.953929 -2.359346 -0.519522 16 1 0 4.421099 -2.242221 -0.459939 17 7 0 5.888551 -0.050473 -0.006777 18 8 0 6.549496 -1.085691 -0.216783 19 8 0 6.436710 1.043765 0.226844 20 1 0 4.199454 1.987333 0.369817 21 1 0 1.744682 1.883075 0.312713 22 1 0 -0.162063 -1.270153 -0.605551 23 1 0 -0.408140 1.642238 0.340627 24 6 0 -2.898005 1.237282 0.787406 25 6 0 -4.261464 1.002298 0.960130 26 1 0 -4.829080 1.533045 1.724324 27 1 0 -2.400260 1.963006 1.432278 28 1 0 -2.288696 -0.892817 -1.784090 29 1 0 -4.687243 -1.329617 -1.504381 30 1 0 -8.020420 -0.965963 -0.100664 31 1 0 -6.937406 -0.706913 -1.504561 32 1 0 -6.599601 -2.031845 -0.337031 33 8 0 -0.369942 1.280243 -1.707866 34 1 0 -0.962486 2.016212 -1.914709 35 1 0 -0.115985 -0.668928 1.195560 36 8 0 -0.469184 -0.871960 2.492951 37 1 0 -0.903396 -1.735685 2.470442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0638814 0.0961469 0.0955429 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.8373317932 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.38D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998464 0.055347 0.001801 0.001581 Ang= 6.35 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1842. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2797 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1842. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-14 for 1190 1175. Error on total polarization charges = 0.02640 SCF Done: E(RB3LYP) = -1012.24712689 A.U. after 17 cycles NFock= 17 Conv=0.67D-08 -V/T= 2.0062 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 0.000028844 -0.000108148 0.000083519 2 8 -0.000234043 0.000331499 -0.000219433 3 6 0.000268221 -0.000399196 0.000108138 4 6 -0.000156327 -0.000068699 -0.000088055 5 6 0.000195806 0.000451682 0.000085239 6 6 0.000210333 0.000433029 0.000290093 7 6 -0.000085207 -0.000399156 -0.000337153 8 6 0.000093889 0.000879445 0.001056575 9 6 -0.000381539 -0.000593579 -0.000105454 10 6 0.000011817 0.000149235 0.000077395 11 6 0.000186975 -0.000190905 0.000100019 12 6 0.000304612 0.000275409 0.000164032 13 6 -0.000446904 -0.000116975 -0.000286747 14 6 0.000499935 -0.000132246 0.000062246 15 1 -0.000041912 -0.000008422 0.000107867 16 1 -0.000001747 -0.000004378 -0.000051889 17 7 -0.000365389 0.000002774 -0.000022154 18 8 0.000037656 -0.000013209 0.000113933 19 8 0.000137340 0.000089500 -0.000033988 20 1 0.000004352 -0.000036142 0.000016223 21 1 0.000009004 -0.000055856 0.000056031 22 1 -0.000227244 -0.000278282 0.000262108 23 1 -0.000026851 0.000261524 -0.000216182 24 6 -0.001525599 0.000842050 -0.000386489 25 6 0.000081197 0.000310825 -0.000077254 26 1 -0.000022429 -0.000064902 0.000041674 27 1 -0.000026857 -0.000211835 -0.000050605 28 1 -0.000032275 -0.000099474 -0.000281599 29 1 -0.000011992 0.000052076 -0.000039088 30 1 0.000006996 -0.000061646 0.000007753 31 1 -0.000032469 0.000030822 0.000032990 32 1 0.000025777 0.000005271 -0.000060924 33 8 -0.000326405 0.000071153 -0.000798955 34 1 0.000074947 0.000004426 0.000131654 35 1 -0.000226518 0.000213829 0.000833520 36 8 0.002303479 -0.001540651 -0.001057344 37 1 -0.000309472 -0.000020849 0.000482307 ------------------------------------------------------------------- Cartesian Forces: Max 0.002303479 RMS 0.000416972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005214243 RMS 0.000873177 Search for a saddle point. Step number 102 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 101 102 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06006 -0.00012 0.00211 0.00282 0.00385 Eigenvalues --- 0.00421 0.00609 0.00663 0.01366 0.01463 Eigenvalues --- 0.01704 0.01715 0.01786 0.01809 0.01840 Eigenvalues --- 0.01995 0.02056 0.02100 0.02152 0.02297 Eigenvalues --- 0.02316 0.02388 0.02450 0.02587 0.02746 Eigenvalues --- 0.02798 0.02812 0.02868 0.03217 0.04287 Eigenvalues --- 0.04998 0.05425 0.05883 0.06474 0.07035 Eigenvalues --- 0.07635 0.07812 0.08309 0.08406 0.09602 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11415 Eigenvalues --- 0.11740 0.11770 0.12390 0.12459 0.12560 Eigenvalues --- 0.12934 0.15344 0.16130 0.17133 0.17324 Eigenvalues --- 0.17846 0.18082 0.18228 0.18419 0.18852 Eigenvalues --- 0.19433 0.19855 0.21130 0.21798 0.21939 Eigenvalues --- 0.22196 0.24307 0.25591 0.27992 0.29338 Eigenvalues --- 0.32083 0.32688 0.33005 0.33155 0.33962 Eigenvalues --- 0.34112 0.34297 0.34550 0.35492 0.35683 Eigenvalues --- 0.35740 0.35854 0.36105 0.36484 0.36523 Eigenvalues --- 0.36714 0.36787 0.37436 0.39420 0.40393 Eigenvalues --- 0.41155 0.41964 0.44202 0.44869 0.45270 Eigenvalues --- 0.45912 0.46427 0.49090 0.49881 0.50396 Eigenvalues --- 0.51797 0.52328 0.52383 0.52584 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 0.82148 -0.52480 0.06134 0.05760 0.05602 A30 D36 D44 R16 R17 1 0.05552 0.05341 0.05295 -0.04940 0.04829 RFO step: Lambda0=7.502171541D-07 Lambda=-1.59986693D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06813804 RMS(Int)= 0.04827439 Iteration 2 RMS(Cart)= 0.02487626 RMS(Int)= 0.02284479 Iteration 3 RMS(Cart)= 0.02235390 RMS(Int)= 0.00203400 Iteration 4 RMS(Cart)= 0.00203252 RMS(Int)= 0.00019137 Iteration 5 RMS(Cart)= 0.00000912 RMS(Int)= 0.00019130 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70210 -0.00001 0.00000 0.00004 0.00004 2.70214 R2 2.06704 0.00000 0.00000 -0.00002 -0.00002 2.06702 R3 2.07814 -0.00001 0.00000 0.00003 0.00003 2.07818 R4 2.07823 0.00001 0.00000 -0.00003 -0.00003 2.07820 R5 2.58811 0.00014 0.00000 -0.00005 -0.00005 2.58806 R6 2.65180 -0.00015 0.00000 0.00002 0.00001 2.65181 R7 2.65243 0.00003 0.00000 -0.00009 -0.00010 2.65233 R8 2.64636 0.00007 0.00000 -0.00008 -0.00007 2.64628 R9 2.05470 0.00001 0.00000 -0.00002 -0.00002 2.05468 R10 2.64608 0.00013 0.00000 0.00096 0.00097 2.64705 R11 2.05953 0.00024 0.00000 0.00041 0.00041 2.05994 R12 2.87035 0.00084 0.00000 0.00093 0.00093 2.87128 R13 2.65151 0.00070 0.00000 0.00130 0.00131 2.65282 R14 2.86778 0.00204 0.00000 0.00168 0.00168 2.86946 R15 2.08143 -0.00040 0.00000 -0.00012 -0.00013 2.08130 R16 2.75617 0.00013 0.00000 0.00602 0.00601 2.76218 R17 2.75771 -0.00013 0.00000 0.00230 0.00230 2.76001 R18 2.07547 0.00006 0.00000 0.00108 0.00108 2.07655 R19 2.46311 0.00045 0.00000 0.00244 0.00244 2.46556 R20 2.69073 0.00018 0.00000 -0.00011 -0.00011 2.69062 R21 2.69234 0.00017 0.00000 -0.00050 -0.00050 2.69184 R22 2.61571 0.00010 0.00000 0.00014 0.00014 2.61585 R23 2.05645 -0.00003 0.00000 0.00003 0.00003 2.05647 R24 2.66121 -0.00018 0.00000 -0.00031 -0.00031 2.66090 R25 2.05439 -0.00002 0.00000 -0.00004 -0.00004 2.05435 R26 2.66170 0.00032 0.00000 0.00032 0.00032 2.66202 R27 2.70301 -0.00018 0.00000 -0.00007 -0.00007 2.70294 R28 2.61377 -0.00024 0.00000 -0.00022 -0.00022 2.61355 R29 2.05439 0.00002 0.00000 0.00005 0.00005 2.05444 R30 2.06100 -0.00002 0.00000 -0.00006 -0.00006 2.06094 R31 2.35468 -0.00001 0.00000 -0.00019 -0.00019 2.35450 R32 2.35452 0.00012 0.00000 -0.00007 -0.00007 2.35445 R33 3.93173 0.00048 0.00000 -0.00061 -0.00060 3.93113 R34 2.63484 -0.00005 0.00000 -0.00015 -0.00015 2.63469 R35 2.06170 -0.00016 0.00000 0.00001 0.00001 2.06170 R36 2.05960 0.00003 0.00000 0.00002 0.00002 2.05962 R37 1.82781 -0.00004 0.00000 -0.00004 -0.00004 1.82777 R38 2.56974 -0.00038 0.00000 -0.00139 -0.00139 2.56836 R39 1.82735 0.00003 0.00000 -0.00009 -0.00009 1.82725 A1 1.84571 0.00003 0.00000 0.00010 0.00010 1.84580 A2 1.93966 -0.00005 0.00000 -0.00037 -0.00037 1.93928 A3 1.93935 0.00004 0.00000 0.00031 0.00031 1.93966 A4 1.91205 0.00000 0.00000 0.00003 0.00003 1.91208 A5 1.91188 -0.00002 0.00000 -0.00002 -0.00002 1.91186 A6 1.91397 -0.00001 0.00000 -0.00004 -0.00004 1.91393 A7 2.06128 -0.00001 0.00000 -0.00006 -0.00005 2.06123 A8 2.17243 -0.00005 0.00000 0.00003 0.00003 2.17246 A9 2.02500 0.00006 0.00000 0.00018 0.00018 2.02518 A10 2.08576 -0.00001 0.00000 -0.00020 -0.00021 2.08555 A11 2.08640 0.00001 0.00000 0.00002 0.00003 2.08643 A12 2.11517 0.00000 0.00000 0.00013 0.00012 2.11529 A13 2.08161 -0.00001 0.00000 -0.00014 -0.00015 2.08146 A14 2.12374 0.00031 0.00000 0.00089 0.00090 2.12464 A15 2.07028 -0.00034 0.00000 -0.00141 -0.00142 2.06886 A16 2.08916 0.00002 0.00000 0.00051 0.00050 2.08965 A17 2.12546 -0.00157 0.00000 -0.00499 -0.00505 2.12040 A18 2.05670 -0.00053 0.00000 -0.00160 -0.00163 2.05507 A19 2.10103 0.00210 0.00000 0.00663 0.00656 2.10759 A20 1.96575 0.00328 0.00000 0.01154 0.01147 1.97722 A21 1.87196 -0.00027 0.00000 0.00375 0.00362 1.87558 A22 1.93239 -0.00200 0.00000 -0.01029 -0.01026 1.92214 A23 1.90809 -0.00027 0.00000 0.00711 0.00702 1.91511 A24 1.90022 -0.00127 0.00000 -0.00816 -0.00812 1.89210 A25 2.06462 -0.00092 0.00000 -0.00574 -0.00500 2.05962 A26 1.94474 -0.00117 0.00000 -0.00997 -0.00994 1.93480 A27 1.81317 0.00521 0.00000 0.06966 0.06976 1.88293 A28 1.94354 0.00117 0.00000 -0.00181 -0.00273 1.94081 A29 1.85442 -0.00339 0.00000 -0.03504 -0.03546 1.81897 A30 1.81867 -0.00075 0.00000 -0.01453 -0.01486 1.80381 A31 2.15505 -0.00006 0.00000 -0.00248 -0.00248 2.15256 A32 2.09049 0.00016 0.00000 0.00213 0.00212 2.09261 A33 2.03520 -0.00010 0.00000 0.00007 0.00007 2.03528 A34 2.12739 0.00002 0.00000 0.00009 0.00009 2.12749 A35 2.08980 -0.00001 0.00000 -0.00045 -0.00045 2.08935 A36 2.06597 -0.00000 0.00000 0.00038 0.00037 2.06634 A37 2.08878 0.00003 0.00000 -0.00015 -0.00015 2.08863 A38 2.10792 -0.00000 0.00000 0.00016 0.00016 2.10808 A39 2.08646 -0.00003 0.00000 -0.00000 -0.00000 2.08646 A40 2.09838 -0.00004 0.00000 -0.00005 -0.00005 2.09833 A41 2.09256 -0.00007 0.00000 -0.00029 -0.00029 2.09227 A42 2.09223 0.00011 0.00000 0.00034 0.00034 2.09257 A43 2.08268 0.00004 0.00000 0.00007 0.00007 2.08275 A44 2.08939 -0.00000 0.00000 0.00010 0.00010 2.08949 A45 2.11109 -0.00004 0.00000 -0.00017 -0.00017 2.11092 A46 2.13391 0.00006 0.00000 -0.00001 -0.00001 2.13389 A47 2.07290 -0.00008 0.00000 -0.00031 -0.00031 2.07259 A48 2.07638 0.00003 0.00000 0.00032 0.00032 2.07669 A49 2.07795 0.00001 0.00000 0.00017 0.00017 2.07812 A50 2.07834 0.00011 0.00000 0.00006 0.00006 2.07841 A51 2.12689 -0.00012 0.00000 -0.00023 -0.00023 2.12666 A52 2.11976 0.00017 0.00000 0.00067 0.00069 2.12045 A53 2.08624 -0.00009 0.00000 -0.00025 -0.00026 2.08598 A54 2.07718 -0.00008 0.00000 -0.00042 -0.00043 2.07675 A55 2.09400 0.00004 0.00000 0.00021 0.00021 2.09421 A56 2.07846 -0.00005 0.00000 0.00007 0.00007 2.07853 A57 2.11072 0.00001 0.00000 -0.00028 -0.00028 2.11044 A58 1.88372 -0.00013 0.00000 -0.00299 -0.00299 1.88073 A59 1.63776 -0.00008 0.00000 -0.00602 -0.00602 1.63175 A60 1.80060 0.00093 0.00000 0.03084 0.03084 1.83144 A61 3.11258 0.00476 0.00000 0.06446 0.06446 3.17703 A62 3.20855 -0.00376 0.00000 -0.06030 -0.06065 3.14790 D1 -3.11700 -0.00010 0.00000 -0.01295 -0.01295 -3.12995 D2 -1.04347 -0.00011 0.00000 -0.01305 -0.01305 -1.05652 D3 1.09301 -0.00012 0.00000 -0.01315 -0.01315 1.07986 D4 -0.02171 0.00011 0.00000 0.00997 0.00997 -0.01174 D5 3.12001 -0.00002 0.00000 0.00582 0.00582 3.12583 D6 -3.13781 -0.00008 0.00000 -0.00404 -0.00404 3.14134 D7 0.00155 0.00001 0.00000 0.00030 0.00029 0.00184 D8 0.00365 0.00005 0.00000 0.00024 0.00025 0.00390 D9 -3.14017 0.00014 0.00000 0.00459 0.00458 -3.13559 D10 3.13992 0.00006 0.00000 0.00367 0.00368 -3.13959 D11 -0.00663 0.00008 0.00000 0.00416 0.00416 -0.00247 D12 -0.00155 -0.00007 0.00000 -0.00027 -0.00026 -0.00181 D13 3.13508 -0.00004 0.00000 0.00023 0.00022 3.13530 D14 -0.00095 0.00008 0.00000 0.00150 0.00149 0.00054 D15 -3.13773 0.00013 0.00000 0.00546 0.00544 -3.13229 D16 -3.14035 -0.00001 0.00000 -0.00276 -0.00276 3.14008 D17 0.00606 0.00004 0.00000 0.00120 0.00119 0.00725 D18 3.13538 0.00036 0.00000 0.01647 0.01640 -3.13141 D19 -0.00379 -0.00018 0.00000 -0.00312 -0.00311 -0.00690 D20 -0.01108 0.00031 0.00000 0.01246 0.01240 0.00132 D21 3.13293 -0.00023 0.00000 -0.00713 -0.00711 3.12583 D22 -1.12127 0.00072 0.00000 -0.01719 -0.01717 -1.13844 D23 3.06185 -0.00075 0.00000 -0.03547 -0.03549 3.02636 D24 1.01093 -0.00007 0.00000 -0.02709 -0.02711 0.98382 D25 2.01784 0.00127 0.00000 0.00287 0.00291 2.02075 D26 -0.08223 -0.00019 0.00000 -0.01540 -0.01541 -0.09764 D27 -2.13315 0.00049 0.00000 -0.00703 -0.00703 -2.14018 D28 0.00596 0.00017 0.00000 0.00309 0.00309 0.00905 D29 -3.13609 0.00012 0.00000 0.00063 0.00064 -3.13545 D30 -3.13325 -0.00037 0.00000 -0.01619 -0.01625 3.13369 D31 0.00789 -0.00042 0.00000 -0.01865 -0.01870 -0.01081 D32 -3.09275 -0.00111 0.00000 -0.03404 -0.03425 -3.12700 D33 0.90477 -0.00073 0.00000 -0.01514 -0.01512 0.88965 D34 -1.04343 -0.00208 0.00000 -0.03040 -0.03030 -1.07373 D35 -1.01359 0.00045 0.00000 -0.01724 -0.01739 -1.03098 D36 2.98393 0.00083 0.00000 0.00166 0.00174 2.98567 D37 1.03573 -0.00052 0.00000 -0.01360 -0.01344 1.02228 D38 1.04019 0.00013 0.00000 -0.02284 -0.02302 1.01717 D39 -1.24548 0.00051 0.00000 -0.00394 -0.00388 -1.24936 D40 3.08950 -0.00084 0.00000 -0.01920 -0.01907 3.07044 D41 0.90127 -0.00092 0.00000 0.00311 0.00308 0.90435 D42 3.07135 0.00100 0.00000 0.00512 0.00515 3.07649 D43 0.49071 0.00181 0.00000 0.03751 0.03747 0.52819 D44 -2.72858 0.00172 0.00000 0.03308 0.03304 -2.69554 D45 2.77692 0.00038 0.00000 0.01495 0.01502 2.79194 D46 -0.44238 0.00029 0.00000 0.01052 0.01059 -0.43179 D47 -1.53660 -0.00180 0.00000 -0.02219 -0.02223 -1.55883 D48 1.52728 -0.00189 0.00000 -0.02663 -0.02666 1.50063 D49 2.01879 0.00026 0.00000 -0.57343 -0.57263 1.44616 D50 -2.08595 0.00071 0.00000 -0.55275 -0.55452 -2.64047 D51 -0.01345 -0.00140 0.00000 -0.60036 -0.59938 -0.61283 D52 3.05993 -0.00008 0.00000 -0.00275 -0.00274 3.05719 D53 -0.08882 0.00001 0.00000 0.00123 0.00123 -0.08759 D54 -0.00623 0.00000 0.00000 0.00147 0.00147 -0.00476 D55 3.12820 0.00008 0.00000 0.00544 0.00544 3.13364 D56 -3.06197 -0.00000 0.00000 0.00022 0.00023 -3.06174 D57 0.08213 0.00001 0.00000 0.00157 0.00158 0.08371 D58 0.00714 -0.00008 0.00000 -0.00403 -0.00403 0.00310 D59 -3.13194 -0.00007 0.00000 -0.00268 -0.00269 -3.13463 D60 0.00204 0.00006 0.00000 0.00157 0.00157 0.00361 D61 3.13640 0.00005 0.00000 0.00267 0.00267 3.13907 D62 -3.13248 -0.00002 0.00000 -0.00235 -0.00235 -3.13483 D63 0.00188 -0.00003 0.00000 -0.00125 -0.00125 0.00062 D64 0.00162 -0.00004 0.00000 -0.00224 -0.00224 -0.00062 D65 3.13604 -0.00002 0.00000 -0.00155 -0.00155 3.13449 D66 -3.13283 -0.00003 0.00000 -0.00332 -0.00332 -3.13615 D67 0.00159 -0.00001 0.00000 -0.00264 -0.00264 -0.00104 D68 -0.00076 -0.00004 0.00000 -0.00023 -0.00023 -0.00100 D69 3.13436 0.00001 0.00000 0.00021 0.00021 3.13457 D70 -3.13519 -0.00006 0.00000 -0.00092 -0.00092 -3.13611 D71 -0.00006 -0.00001 0.00000 -0.00048 -0.00048 -0.00054 D72 -3.12711 -0.00012 0.00000 -0.01162 -0.01162 -3.13873 D73 0.01531 -0.00008 0.00000 -0.01144 -0.01144 0.00386 D74 0.00734 -0.00010 0.00000 -0.01094 -0.01094 -0.00359 D75 -3.13343 -0.00006 0.00000 -0.01076 -0.01076 3.13899 D76 -0.00379 0.00011 0.00000 0.00346 0.00346 -0.00033 D77 3.13528 0.00009 0.00000 0.00211 0.00211 3.13739 D78 -3.13883 0.00005 0.00000 0.00302 0.00302 -3.13582 D79 0.00024 0.00003 0.00000 0.00166 0.00166 0.00191 D80 -2.09151 -0.00012 0.00000 -0.00439 -0.00439 -2.09590 D81 -0.00336 -0.00005 0.00000 -0.00145 -0.00147 -0.00483 D82 -3.13990 -0.00007 0.00000 -0.00196 -0.00196 3.14133 D83 3.13868 0.00000 0.00000 0.00099 0.00097 3.13965 D84 0.00215 -0.00002 0.00000 0.00049 0.00048 0.00262 Item Value Threshold Converged? Maximum Force 0.005214 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.503243 0.001800 NO RMS Displacement 0.071943 0.001200 NO Predicted change in Energy=-1.200451D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.993628 -0.989709 -0.746287 2 8 0 -6.298385 -0.302832 0.297493 3 6 0 -4.959132 -0.067458 0.134240 4 6 0 -4.213222 -0.466606 -0.985355 5 6 0 -2.845769 -0.170847 -1.045206 6 6 0 -2.194740 0.516318 -0.012692 7 6 0 -0.713464 0.845832 -0.089253 8 6 0 0.176348 -0.384568 -0.082138 9 6 0 1.622349 -0.185542 -0.133467 10 6 0 2.274937 0.955672 0.413348 11 6 0 3.654388 1.068579 0.435883 12 6 0 4.447172 0.034454 -0.097779 13 6 0 3.840872 -1.110191 -0.651466 14 6 0 2.461308 -1.207228 -0.663938 15 1 0 1.997785 -2.094093 -1.097568 16 1 0 4.460709 -1.900709 -1.067166 17 7 0 5.872740 0.150382 -0.084705 18 8 0 6.559519 -0.772272 -0.563689 19 8 0 6.392933 1.170528 0.406231 20 1 0 4.133770 1.949294 0.855834 21 1 0 1.682282 1.769979 0.825571 22 1 0 -0.152176 -1.109336 -0.839955 23 1 0 -0.471825 1.484382 0.774974 24 6 0 -2.962102 0.912773 1.093955 25 6 0 -4.324212 0.626764 1.175824 26 1 0 -4.911052 0.938851 2.039603 27 1 0 -2.485539 1.454851 1.912082 28 1 0 -2.284008 -0.480826 -1.926453 29 1 0 -4.677996 -1.000830 -1.810456 30 1 0 -8.034218 -1.056764 -0.415956 31 1 0 -6.942825 -0.429645 -1.691347 32 1 0 -6.588504 -2.001445 -0.893541 33 8 0 -0.430741 1.612960 -1.300905 34 1 0 -1.042812 2.361465 -1.325698 35 1 0 -0.020639 -1.014996 1.043049 36 8 0 -0.179435 -1.662358 2.227489 37 1 0 -0.972171 -2.203690 2.111272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429909 0.000000 3 C 2.401051 1.369544 0.000000 4 C 2.839268 2.453655 1.403280 0.000000 5 C 4.238469 3.706861 2.422414 1.400352 0.000000 6 C 5.082874 4.196084 2.829178 2.446729 1.400757 7 C 6.575816 5.714923 4.348534 3.843670 2.548373 8 C 7.226053 6.486368 5.149809 4.482283 3.179051 9 C 8.675096 7.933316 6.587982 5.904117 4.560215 10 C 9.541256 8.665974 7.311392 6.787891 5.442247 11 C 10.909368 10.047766 8.693348 8.141008 6.780991 12 C 11.504841 10.758113 9.409717 8.720166 7.357089 13 C 10.835585 10.215522 8.896331 8.086663 6.763769 14 C 9.457797 8.858584 7.549775 6.723183 5.420749 15 H 9.065791 8.601235 7.350054 6.421675 5.211682 16 H 11.494986 10.962372 9.671483 8.792066 7.508496 17 N 12.933713 12.185555 10.836275 10.144875 8.777138 18 O 13.556121 12.895259 11.561280 10.785323 9.436791 19 O 13.608635 12.777017 11.422608 10.821611 9.447728 20 H 11.619961 10.687079 9.341780 8.882501 7.538097 21 H 9.238941 8.262352 6.925496 6.560392 5.269712 22 H 6.843139 6.302390 5.014120 4.114163 2.859778 23 H 7.139277 6.113177 4.791104 4.571999 3.418837 24 C 4.822771 3.639070 2.422815 2.791329 2.400786 25 C 3.665144 2.352227 1.403555 2.424556 2.784771 26 H 3.977140 2.549787 2.155313 3.407733 3.874644 27 H 5.776302 4.498237 3.405409 3.882271 3.393848 28 H 4.881831 4.592694 3.402002 2.146564 1.090073 29 H 2.548476 2.748875 2.175331 1.087291 2.152101 30 H 1.093821 2.022509 3.276827 3.908006 5.301020 31 H 1.099723 2.094486 2.720108 2.819667 4.155760 32 H 1.099737 2.094760 2.729743 2.829510 4.169192 33 O 7.081876 6.376078 5.038826 4.327970 3.013255 34 H 6.854071 6.111815 4.834113 4.262079 3.121207 35 H 7.198954 6.361849 5.110037 4.689660 3.613136 36 O 7.465187 6.558563 5.456272 5.293735 4.477105 37 H 6.774757 5.938991 4.936396 4.807388 4.195971 6 7 8 9 10 6 C 0.000000 7 C 1.519414 0.000000 8 C 2.537415 1.518453 0.000000 9 C 3.882958 2.553764 1.460536 0.000000 10 C 4.511380 3.032361 2.538864 1.423815 0.000000 11 C 5.892241 4.404942 3.804832 2.454825 1.384247 12 C 6.659912 5.224038 4.291359 2.833602 2.414228 13 C 6.283484 4.988395 3.778809 2.458687 2.802458 14 C 5.007346 3.824199 2.497259 1.424463 2.423513 15 H 5.056527 4.124406 2.696517 2.170946 3.414783 16 H 7.158836 5.939012 4.650238 3.445269 3.889528 17 N 8.076096 6.622821 5.721456 4.263924 3.720314 18 O 8.865727 7.465898 6.413040 4.990490 4.722079 19 O 8.622738 7.131046 6.426723 4.988855 4.123603 20 H 6.546586 5.060286 4.689125 3.441435 2.153680 21 H 4.160006 2.725904 2.780980 2.178856 1.088239 22 H 2.738464 2.168244 1.098865 2.121664 3.424311 23 H 2.127440 1.101374 2.155863 2.828335 2.820463 24 C 1.403812 2.541817 3.593906 4.871350 5.281255 25 C 2.441192 3.832220 4.781245 6.142937 6.651189 26 H 3.430568 4.707485 5.668762 6.976519 7.367729 27 H 2.161056 2.741622 3.800792 4.873387 5.015727 28 H 2.159803 2.757160 3.076380 4.308319 5.321858 29 H 3.420564 4.700023 5.189558 6.570489 7.557545 30 H 6.061082 7.571000 8.244797 9.699903 10.536429 31 H 5.124163 6.557323 7.298918 8.709120 9.555940 32 H 5.140057 6.577990 7.002563 8.443537 9.434675 33 O 2.444137 1.461684 2.417451 2.968619 3.269769 34 H 2.540766 1.983535 3.251690 3.874499 4.000999 35 H 2.861157 2.285780 1.304718 2.184397 3.090263 36 O 3.718399 3.455937 2.663402 3.316855 4.021086 37 H 3.661194 3.769459 3.072352 3.980365 4.838205 11 12 13 14 15 11 C 0.000000 12 C 1.408089 0.000000 13 C 2.442159 1.408681 0.000000 14 C 2.795057 2.409557 1.383029 0.000000 15 H 3.885653 3.395554 2.136362 1.090604 0.000000 16 H 3.424322 2.164429 1.087163 2.154324 2.470691 17 N 2.456661 1.430333 2.457386 3.717053 4.591169 18 O 3.581573 2.308655 2.740974 4.122447 4.779295 19 O 2.740603 2.308826 3.582376 4.717696 5.677719 20 H 1.087117 2.161992 3.423184 3.882069 4.972644 21 H 2.129089 3.392527 3.890569 3.418959 4.327708 22 H 4.567386 4.797196 3.997495 2.621234 2.378748 23 H 4.160950 5.201973 5.231242 4.233025 4.734012 24 C 6.650961 7.555728 7.308853 6.082596 6.200362 25 C 8.025009 8.883134 8.545443 7.265779 7.248380 26 H 8.715245 9.641716 9.382782 8.140423 8.171451 27 H 6.326695 7.356599 7.292098 6.180116 6.461670 28 H 6.576156 6.994165 6.287754 4.963832 4.650099 29 H 8.874521 9.342043 8.598043 7.233725 6.802167 30 H 11.910761 12.533040 11.877546 10.499534 10.108498 31 H 10.911952 11.510295 10.855074 9.491993 9.113587 32 H 10.775400 11.250079 10.470187 9.087497 8.589212 33 O 4.472255 5.266235 5.107250 4.089393 4.436363 34 H 5.180580 6.087913 6.029706 5.045033 5.399006 35 H 4.267992 4.729077 4.218022 3.018413 3.133804 36 O 5.036474 5.448994 4.975555 3.942210 3.997835 37 H 5.909291 6.265658 5.656310 4.525871 4.373706 16 17 18 19 20 16 H 0.000000 17 N 2.676945 0.000000 18 O 2.435543 1.245946 0.000000 19 O 3.916234 1.245920 2.177835 0.000000 20 H 4.315940 2.672960 3.912317 2.431551 0.000000 21 H 4.977556 4.583845 5.672788 4.767119 2.458223 22 H 4.685787 6.201363 6.725830 7.041961 5.531749 23 H 6.259569 6.540039 7.504952 6.881815 4.629706 24 C 8.227044 8.945665 9.810629 9.383821 7.175129 25 C 9.412436 10.285607 11.110302 10.758492 8.566734 26 H 10.273510 11.019280 11.886087 11.423732 9.177750 27 H 8.269586 8.691929 9.638599 9.009755 6.721263 28 H 6.945908 8.385881 8.952655 9.135518 7.405030 29 H 9.212936 10.752746 11.308776 11.497564 9.667448 30 H 12.540316 13.963181 14.597258 14.621201 12.598165 31 H 11.514956 12.928899 13.553682 13.594221 11.611995 32 H 11.051036 12.671510 13.209473 13.426412 11.560095 33 O 6.027170 6.584235 7.422706 7.047879 5.059585 34 H 6.965752 7.365718 8.258111 7.727109 5.632580 35 H 5.031896 6.112434 6.777832 6.805583 5.106973 36 O 5.695832 6.727637 7.348227 7.385002 5.790441 37 H 6.301623 7.564177 8.119774 8.278724 6.700300 21 22 23 24 25 21 H 0.000000 22 H 3.798641 0.000000 23 H 2.173546 3.072059 0.000000 24 C 4.730448 3.965428 2.574873 0.000000 25 C 6.124344 4.948060 3.966998 1.394219 0.000000 26 H 6.755494 5.927379 4.647970 2.166410 1.089905 27 H 4.318627 4.426437 2.312775 1.091005 2.146747 28 H 5.326464 2.473905 3.800495 3.394819 3.874702 29 H 7.421534 4.629977 5.527441 3.878372 3.419371 30 H 10.195207 7.893613 8.066321 5.646704 4.374035 31 H 9.250173 6.877482 7.184712 5.040451 4.024153 32 H 9.251211 6.498080 7.235240 5.059011 4.039403 33 O 3.001904 2.775062 2.080263 3.554350 4.718674 34 H 3.521924 3.616025 2.346939 3.411320 4.475979 35 H 3.271593 1.889949 2.553883 3.517256 4.608009 36 O 4.148772 3.117017 3.478112 3.957200 4.850284 37 H 4.948656 3.252652 3.954480 3.834984 4.485835 26 27 28 29 30 26 H 0.000000 27 H 2.483069 0.000000 28 H 4.964518 4.303697 0.000000 29 H 4.317364 4.969359 2.452558 0.000000 30 H 4.445944 6.520415 5.973125 3.634830 0.000000 31 H 4.463280 6.033525 4.665026 2.338779 1.791938 32 H 4.479120 6.054075 4.680585 2.343503 1.791815 33 O 5.629085 3.817129 2.865283 5.013054 8.106998 34 H 5.320936 3.658774 3.159129 4.975398 7.835285 35 H 5.359736 3.595983 3.771752 5.462020 8.145422 36 O 5.402758 3.890320 4.804215 6.081091 8.309763 37 H 5.039393 3.964200 4.581746 5.528107 7.587808 31 32 33 34 35 31 H 0.000000 32 H 1.797942 0.000000 33 O 6.836074 7.151777 0.000000 34 H 6.537136 7.069402 0.967215 0.000000 35 H 7.465669 6.918115 3.545201 4.249268 0.000000 36 O 7.913299 7.136664 4.820833 5.437068 1.359115 37 H 7.297661 6.372833 5.148098 5.714752 1.859975 36 37 36 O 0.000000 37 H 0.966941 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.008033 -0.939895 -0.577685 2 8 0 -6.296486 -0.083791 0.319770 3 6 0 -4.951451 0.082448 0.122552 4 6 0 -4.214844 -0.541881 -0.895691 5 6 0 -2.840176 -0.297332 -1.002781 6 6 0 -2.172809 0.558008 -0.116703 7 6 0 -0.683471 0.829637 -0.245966 8 6 0 0.174411 -0.398593 0.001398 9 6 0 1.625104 -0.249298 -0.078378 10 6 0 2.306224 0.958698 0.244219 11 6 0 3.688096 1.039273 0.253001 12 6 0 4.454609 -0.097300 -0.068518 13 6 0 3.819682 -1.311135 -0.396929 14 6 0 2.438094 -1.374212 -0.398866 15 1 0 1.952393 -2.315726 -0.657831 16 1 0 4.419440 -2.181795 -0.650236 17 7 0 5.882671 -0.016724 -0.069326 18 8 0 6.546021 -1.030813 -0.359104 19 8 0 6.428387 1.065108 0.220763 20 1 0 4.189506 1.971742 0.499807 21 1 0 1.734254 1.851357 0.489730 22 1 0 -0.171820 -1.246396 -0.605939 23 1 0 -0.426427 1.615353 0.481773 24 6 0 -2.930917 1.177757 0.889216 25 6 0 -4.300015 0.946850 1.016088 26 1 0 -4.879567 1.432873 1.800813 27 1 0 -2.441456 1.854119 1.591537 28 1 0 -2.285622 -0.783998 -1.805205 29 1 0 -4.692309 -1.212166 -1.606288 30 1 0 -8.050357 -0.916511 -0.246845 31 1 0 -6.941834 -0.572248 -1.612019 32 1 0 -6.628891 -1.970940 -0.526512 33 8 0 -0.379820 1.343704 -1.580151 34 1 0 -0.972421 2.088749 -1.751143 35 1 0 -0.039926 -0.797196 1.225107 36 8 0 -0.216584 -1.202046 2.510440 37 1 0 -1.022847 -1.735599 2.495057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0501378 0.0957734 0.0951891 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1548.1749386042 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.70D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999249 -0.038704 -0.001647 -0.000932 Ang= -4.44 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 811. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 665 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1331. Iteration 1 A^-1*A deviation from orthogonality is 8.45D-15 for 1403 1346. Error on total polarization charges = 0.02674 SCF Done: E(RB3LYP) = -1012.24827430 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0062 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 -0.000026737 -0.000115992 -0.000058816 2 8 0.000184062 0.000176059 -0.000062381 3 6 -0.000137849 -0.000000612 0.000162932 4 6 0.000231284 0.000077522 -0.000110806 5 6 -0.000168019 -0.000308965 -0.000113315 6 6 0.000280571 -0.000141292 0.000256099 7 6 0.000433084 0.000378249 -0.000409636 8 6 -0.000009815 -0.000146822 0.000175617 9 6 0.000200747 0.000010903 -0.000289172 10 6 -0.000139422 -0.000147053 0.000121022 11 6 0.000193032 -0.000062704 -0.000038475 12 6 -0.000248405 0.000042834 0.000011898 13 6 0.000076920 0.000011354 0.000020218 14 6 -0.000083629 -0.000008158 0.000064499 15 1 -0.000007756 0.000017010 0.000020714 16 1 0.000004801 0.000006960 -0.000018124 17 7 0.000337521 0.000037126 0.000025677 18 8 -0.000141867 0.000117725 0.000082150 19 8 -0.000091429 -0.000123466 -0.000054464 20 1 0.000006214 -0.000003200 -0.000013028 21 1 -0.000003895 0.000027829 -0.000023273 22 1 0.000152371 -0.000159473 0.000153169 23 1 -0.000104567 -0.000193450 0.000160551 24 6 0.000012026 -0.000004137 0.000358751 25 6 -0.000233477 -0.000178913 0.000045945 26 1 0.000002146 0.000006561 -0.000016739 27 1 -0.000017290 0.000179563 -0.000028616 28 1 0.000016415 -0.000029059 -0.000004759 29 1 0.000022049 0.000002798 0.000010321 30 1 0.000017461 -0.000019069 0.000009645 31 1 -0.000022498 0.000005407 0.000024074 32 1 0.000001924 0.000011578 -0.000004158 33 8 -0.000251398 -0.000212263 0.000259401 34 1 0.000113730 0.000094960 -0.000046586 35 1 -0.000606277 0.000647354 -0.000232939 36 8 0.000050860 -0.000287206 -0.000594401 37 1 -0.000042890 0.000290044 0.000157004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647354 RMS 0.000178482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001044500 RMS 0.000185051 Search for a saddle point. Step number 103 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 102 103 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06007 -0.00020 0.00247 0.00285 0.00385 Eigenvalues --- 0.00410 0.00608 0.00665 0.01366 0.01462 Eigenvalues --- 0.01704 0.01715 0.01787 0.01810 0.01840 Eigenvalues --- 0.01995 0.02056 0.02100 0.02152 0.02295 Eigenvalues --- 0.02315 0.02385 0.02447 0.02569 0.02747 Eigenvalues --- 0.02798 0.02812 0.02867 0.03217 0.04287 Eigenvalues --- 0.05007 0.05430 0.05869 0.06458 0.07014 Eigenvalues --- 0.07661 0.07823 0.08309 0.08406 0.09575 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11414 Eigenvalues --- 0.11738 0.11769 0.12392 0.12458 0.12560 Eigenvalues --- 0.12945 0.15299 0.16100 0.17133 0.17325 Eigenvalues --- 0.17829 0.18082 0.18228 0.18419 0.18852 Eigenvalues --- 0.19432 0.19852 0.21127 0.21790 0.21922 Eigenvalues --- 0.22195 0.24307 0.25591 0.27991 0.29331 Eigenvalues --- 0.32083 0.32688 0.33005 0.33155 0.33972 Eigenvalues --- 0.34117 0.34296 0.34550 0.35491 0.35683 Eigenvalues --- 0.35740 0.35854 0.36105 0.36483 0.36524 Eigenvalues --- 0.36713 0.36787 0.37435 0.39420 0.40390 Eigenvalues --- 0.41154 0.41964 0.44202 0.44870 0.45260 Eigenvalues --- 0.45912 0.46427 0.49090 0.49881 0.50394 Eigenvalues --- 0.51797 0.52328 0.52384 0.52584 0.68038 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 A30 1 0.82140 -0.52475 0.06163 0.05659 0.05580 D39 D44 D36 R16 R17 1 0.05523 0.05329 0.05254 -0.04939 0.04837 RFO step: Lambda0=5.196350399D-08 Lambda=-5.35192683D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07983764 RMS(Int)= 0.04705016 Iteration 2 RMS(Cart)= 0.02551009 RMS(Int)= 0.02164991 Iteration 3 RMS(Cart)= 0.02101263 RMS(Int)= 0.00182044 Iteration 4 RMS(Cart)= 0.00184900 RMS(Int)= 0.00002044 Iteration 5 RMS(Cart)= 0.00000777 RMS(Int)= 0.00001994 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001994 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70214 0.00009 0.00000 0.00056 0.00056 2.70270 R2 2.06702 -0.00001 0.00000 -0.00007 -0.00007 2.06695 R3 2.07818 -0.00002 0.00000 -0.00005 -0.00005 2.07812 R4 2.07820 -0.00001 0.00000 -0.00022 -0.00022 2.07799 R5 2.58806 -0.00017 0.00000 -0.00077 -0.00077 2.58730 R6 2.65181 0.00011 0.00000 0.00068 0.00068 2.65249 R7 2.65233 -0.00001 0.00000 -0.00044 -0.00044 2.65189 R8 2.64628 -0.00024 0.00000 -0.00132 -0.00132 2.64496 R9 2.05468 -0.00002 0.00000 -0.00005 -0.00005 2.05463 R10 2.64705 0.00016 0.00000 0.00098 0.00098 2.64803 R11 2.05994 0.00002 0.00000 0.00001 0.00001 2.05995 R12 2.87128 -0.00006 0.00000 0.00105 0.00105 2.87233 R13 2.65282 0.00037 0.00000 0.00100 0.00100 2.65382 R14 2.86946 -0.00043 0.00000 -0.00260 -0.00260 2.86687 R15 2.08130 0.00008 0.00000 -0.00010 -0.00008 2.08122 R16 2.76218 -0.00016 0.00000 -0.00367 -0.00368 2.75851 R17 2.76001 0.00009 0.00000 -0.00056 -0.00056 2.75946 R18 2.07655 -0.00005 0.00000 -0.00031 -0.00031 2.07625 R19 2.46556 -0.00080 0.00000 -0.01282 -0.01282 2.45274 R20 2.69062 -0.00007 0.00000 -0.00026 -0.00026 2.69036 R21 2.69184 -0.00007 0.00000 0.00026 0.00026 2.69211 R22 2.61585 0.00008 0.00000 0.00057 0.00057 2.61642 R23 2.05647 0.00001 0.00000 0.00011 0.00011 2.05658 R24 2.66090 -0.00015 0.00000 -0.00087 -0.00087 2.66004 R25 2.05435 -0.00001 0.00000 -0.00004 -0.00004 2.05432 R26 2.66202 -0.00002 0.00000 0.00026 0.00026 2.66228 R27 2.70294 0.00011 0.00000 0.00062 0.00062 2.70355 R28 2.61355 0.00006 0.00000 -0.00024 -0.00024 2.61331 R29 2.05444 0.00000 0.00000 0.00001 0.00001 2.05445 R30 2.06094 -0.00002 0.00000 -0.00008 -0.00008 2.06086 R31 2.35450 -0.00020 0.00000 -0.00041 -0.00041 2.35408 R32 2.35445 -0.00016 0.00000 -0.00035 -0.00035 2.35410 R33 3.93113 -0.00012 0.00000 0.00311 0.00310 3.93423 R34 2.63469 0.00021 0.00000 0.00123 0.00123 2.63592 R35 2.06170 0.00006 0.00000 0.00029 0.00029 2.06199 R36 2.05962 -0.00001 0.00000 -0.00006 -0.00006 2.05956 R37 1.82777 0.00000 0.00000 0.00005 0.00005 1.82782 R38 2.56836 -0.00038 0.00000 -0.00341 -0.00341 2.56494 R39 1.82725 -0.00015 0.00000 -0.00073 -0.00073 1.82652 A1 1.84580 -0.00001 0.00000 -0.00029 -0.00029 1.84551 A2 1.93928 0.00000 0.00000 0.00032 0.00032 1.93960 A3 1.93966 -0.00000 0.00000 -0.00050 -0.00050 1.93916 A4 1.91208 0.00000 0.00000 -0.00021 -0.00021 1.91187 A5 1.91186 -0.00001 0.00000 0.00027 0.00027 1.91213 A6 1.91393 0.00001 0.00000 0.00039 0.00039 1.91432 A7 2.06123 0.00004 0.00000 0.00056 0.00056 2.06178 A8 2.17246 -0.00008 0.00000 -0.00047 -0.00047 2.17198 A9 2.02518 -0.00001 0.00000 0.00026 0.00026 2.02544 A10 2.08555 0.00008 0.00000 0.00020 0.00020 2.08574 A11 2.08643 0.00006 0.00000 0.00023 0.00023 2.08666 A12 2.11529 -0.00002 0.00000 -0.00032 -0.00032 2.11498 A13 2.08146 -0.00004 0.00000 0.00009 0.00009 2.08155 A14 2.12464 -0.00001 0.00000 0.00022 0.00022 2.12485 A15 2.06886 0.00000 0.00000 -0.00100 -0.00101 2.06786 A16 2.08965 0.00001 0.00000 0.00081 0.00080 2.09046 A17 2.12040 -0.00029 0.00000 -0.00064 -0.00065 2.11975 A18 2.05507 0.00003 0.00000 -0.00023 -0.00023 2.05484 A19 2.10759 0.00025 0.00000 0.00098 0.00097 2.10856 A20 1.97722 -0.00104 0.00000 -0.00730 -0.00731 1.96991 A21 1.87558 0.00010 0.00000 -0.00292 -0.00296 1.87262 A22 1.92214 0.00051 0.00000 0.00393 0.00394 1.92608 A23 1.91511 0.00024 0.00000 -0.00109 -0.00110 1.91400 A24 1.89210 0.00028 0.00000 0.00333 0.00334 1.89544 A25 2.05962 0.00046 0.00000 0.00756 0.00753 2.06714 A26 1.93480 0.00013 0.00000 0.00509 0.00501 1.93981 A27 1.88293 -0.00088 0.00000 -0.01335 -0.01338 1.86955 A28 1.94081 -0.00025 0.00000 -0.00063 -0.00066 1.94016 A29 1.81897 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2.07229 A48 2.07669 0.00003 0.00000 0.00033 0.00033 2.07702 A49 2.07812 -0.00004 0.00000 -0.00036 -0.00036 2.07776 A50 2.07841 -0.00001 0.00000 -0.00000 -0.00000 2.07840 A51 2.12666 0.00005 0.00000 0.00036 0.00036 2.12702 A52 2.12045 -0.00014 0.00000 -0.00033 -0.00033 2.12012 A53 2.08598 0.00008 0.00000 0.00012 0.00011 2.08609 A54 2.07675 0.00006 0.00000 0.00023 0.00022 2.07697 A55 2.09421 -0.00003 0.00000 -0.00009 -0.00009 2.09411 A56 2.07853 0.00001 0.00000 0.00006 0.00006 2.07859 A57 2.11044 0.00002 0.00000 0.00003 0.00003 2.11047 A58 1.88073 0.00012 0.00000 0.00512 0.00498 1.88571 A59 1.63175 0.00005 0.00000 -0.01470 -0.01455 1.61719 A60 1.83144 0.00008 0.00000 0.01097 0.01097 1.84241 A61 3.17703 -0.00007 0.00000 0.01356 0.01355 3.19059 A62 3.14790 -0.00035 0.00000 -0.01339 -0.01339 3.13452 D1 -3.12995 -0.00004 0.00000 -0.03693 -0.03693 3.11631 D2 -1.05652 -0.00004 0.00000 -0.03718 -0.03718 -1.09370 D3 1.07986 -0.00003 0.00000 -0.03681 -0.03681 1.04305 D4 -0.01174 0.00007 0.00000 0.04234 0.04234 0.03060 D5 3.12583 0.00009 0.00000 0.03920 0.03920 -3.11815 D6 3.14134 0.00003 0.00000 -0.00118 -0.00118 3.14016 D7 0.00184 -0.00000 0.00000 -0.00248 -0.00247 -0.00063 D8 0.00390 0.00001 0.00000 0.00206 0.00206 0.00596 D9 -3.13559 -0.00002 0.00000 0.00076 0.00076 -3.13483 D10 -3.13959 -0.00001 0.00000 0.00145 0.00145 -3.13814 D11 -0.00247 -0.00003 0.00000 0.00096 0.00096 -0.00151 D12 -0.00181 0.00000 0.00000 -0.00152 -0.00152 -0.00333 D13 3.13530 -0.00002 0.00000 -0.00201 -0.00201 3.13329 D14 0.00054 -0.00002 0.00000 -0.00132 -0.00132 -0.00078 D15 -3.13229 -0.00005 0.00000 -0.00354 -0.00354 -3.13582 D16 3.14008 0.00001 0.00000 -0.00005 -0.00005 3.14003 D17 0.00725 -0.00002 0.00000 -0.00227 -0.00226 0.00499 D18 -3.13141 -0.00009 0.00000 -0.00740 -0.00739 -3.13880 D19 -0.00690 0.00001 0.00000 0.00002 0.00002 -0.00688 D20 0.00132 -0.00006 0.00000 -0.00516 -0.00516 -0.00384 D21 3.12583 0.00004 0.00000 0.00225 0.00225 3.12808 D22 -1.13844 0.00007 0.00000 0.05201 0.05202 -1.08642 D23 3.02636 0.00036 0.00000 0.06002 0.06000 3.08635 D24 0.98382 0.00007 0.00000 0.05411 0.05412 1.03793 D25 2.02075 -0.00004 0.00000 0.04438 0.04440 2.06514 D26 -0.09764 0.00025 0.00000 0.05239 0.05237 -0.04527 D27 -2.14018 -0.00004 0.00000 0.04649 0.04649 -2.09369 D28 0.00905 -0.00000 0.00000 0.00054 0.00054 0.00959 D29 -3.13545 0.00006 0.00000 0.00597 0.00597 -3.12947 D30 3.13369 0.00010 0.00000 0.00788 0.00788 3.14157 D31 -0.01081 0.00015 0.00000 0.01332 0.01332 0.00251 D32 -3.12700 0.00028 0.00000 0.04826 0.04829 -3.07871 D33 0.88965 0.00009 0.00000 0.03693 0.03692 0.92657 D34 -1.07373 0.00050 0.00000 0.05932 0.05929 -1.01444 D35 -1.03098 -0.00012 0.00000 0.03892 0.03895 -0.99203 D36 2.98567 -0.00031 0.00000 0.02759 0.02759 3.01325 D37 1.02228 0.00010 0.00000 0.04998 0.04996 1.07224 D38 1.01717 0.00013 0.00000 0.04571 0.04574 1.06292 D39 -1.24936 -0.00006 0.00000 0.03439 0.03438 -1.21498 D40 3.07044 0.00035 0.00000 0.05677 0.05675 3.12719 D41 0.90435 0.00044 0.00000 0.04692 0.04694 0.95129 D42 3.07649 -0.00034 0.00000 0.04261 0.04263 3.11913 D43 0.52819 -0.00026 0.00000 -0.02285 -0.02283 0.50536 D44 -2.69554 -0.00034 0.00000 -0.02577 -0.02574 -2.72128 D45 2.79194 0.00011 0.00000 -0.00884 -0.00884 2.78310 D46 -0.43179 0.00003 0.00000 -0.01175 -0.01175 -0.44354 D47 -1.55883 0.00025 0.00000 -0.01983 -0.01986 -1.57869 D48 1.50063 0.00017 0.00000 -0.02274 -0.02277 1.47786 D49 1.44616 -0.00041 0.00000 -0.57157 -0.57154 0.87462 D50 -2.64047 0.00001 0.00000 -0.56139 -0.56137 3.08134 D51 -0.61283 -0.00013 0.00000 -0.56668 -0.56673 -1.17956 D52 3.05719 -0.00006 0.00000 -0.00319 -0.00319 3.05400 D53 -0.08759 -0.00007 0.00000 -0.00462 -0.00463 -0.09221 D54 -0.00476 0.00002 0.00000 -0.00032 -0.00032 -0.00508 D55 3.13364 0.00000 0.00000 -0.00175 -0.00175 3.13189 D56 -3.06174 0.00007 0.00000 0.00475 0.00475 -3.05699 D57 0.08371 0.00005 0.00000 0.00256 0.00256 0.08626 D58 0.00310 -0.00001 0.00000 0.00207 0.00207 0.00518 D59 -3.13463 -0.00003 0.00000 -0.00012 -0.00012 -3.13475 D60 0.00361 -0.00002 0.00000 -0.00190 -0.00191 0.00171 D61 3.13907 -0.00001 0.00000 -0.00108 -0.00108 3.13799 D62 -3.13483 -0.00001 0.00000 -0.00049 -0.00049 -3.13532 D63 0.00062 0.00001 0.00000 0.00033 0.00033 0.00095 D64 -0.00062 0.00002 0.00000 0.00247 0.00247 0.00185 D65 3.13449 0.00003 0.00000 0.00374 0.00374 3.13823 D66 -3.13615 0.00000 0.00000 0.00165 0.00165 -3.13450 D67 -0.00104 0.00002 0.00000 0.00293 0.00293 0.00189 D68 -0.00100 -0.00001 0.00000 -0.00077 -0.00077 -0.00176 D69 3.13457 -0.00000 0.00000 -0.00070 -0.00070 3.13387 D70 -3.13611 -0.00002 0.00000 -0.00204 -0.00204 -3.13815 D71 -0.00054 -0.00001 0.00000 -0.00197 -0.00197 -0.00251 D72 -3.13873 -0.00003 0.00000 -0.01083 -0.01083 3.13363 D73 0.00386 -0.00001 0.00000 -0.01056 -0.01056 -0.00669 D74 -0.00359 -0.00001 0.00000 -0.00956 -0.00956 -0.01315 D75 3.13899 0.00001 0.00000 -0.00928 -0.00928 3.12971 D76 -0.00033 0.00001 0.00000 -0.00155 -0.00155 -0.00188 D77 3.13739 0.00002 0.00000 0.00065 0.00065 3.13805 D78 -3.13582 -0.00000 0.00000 -0.00162 -0.00162 -3.13744 D79 0.00191 0.00002 0.00000 0.00058 0.00058 0.00249 D80 -2.09590 -0.00012 0.00000 -0.04100 -0.04103 -2.13693 D81 -0.00483 -0.00001 0.00000 0.00022 0.00022 -0.00461 D82 3.14133 0.00001 0.00000 0.00071 0.00071 -3.14115 D83 3.13965 -0.00006 0.00000 -0.00519 -0.00519 3.13446 D84 0.00262 -0.00004 0.00000 -0.00470 -0.00470 -0.00207 Item Value Threshold Converged? Maximum Force 0.001045 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.647461 0.001800 NO RMS Displacement 0.094875 0.001200 NO Predicted change in Energy=-5.363658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.962493 -1.074689 -0.671348 2 8 0 -6.276662 -0.317802 0.329774 3 6 0 -4.941935 -0.070756 0.150854 4 6 0 -4.201901 -0.480281 -0.969343 5 6 0 -2.839278 -0.170190 -1.047647 6 6 0 -2.186092 0.543343 -0.033844 7 6 0 -0.706741 0.879617 -0.127412 8 6 0 0.176433 -0.353114 -0.171128 9 6 0 1.625194 -0.170623 -0.180677 10 6 0 2.278446 0.942685 0.419875 11 6 0 3.658526 1.034669 0.482270 12 6 0 4.450613 0.005952 -0.061574 13 6 0 3.843826 -1.111208 -0.668643 14 6 0 2.464032 -1.186734 -0.722302 15 1 0 1.999865 -2.052238 -1.196407 16 1 0 4.463772 -1.897373 -1.092372 17 7 0 5.877063 0.098697 -0.003059 18 8 0 6.563322 -0.824389 -0.481384 19 8 0 6.397637 1.099271 0.525822 20 1 0 4.138680 1.894744 0.942166 21 1 0 1.686724 1.752840 0.841663 22 1 0 -0.141990 -1.040742 -0.966692 23 1 0 -0.452478 1.486557 0.755711 24 6 0 -2.947867 0.951235 1.073180 25 6 0 -4.306198 0.650269 1.173241 26 1 0 -4.888939 0.971696 2.036329 27 1 0 -2.471283 1.518492 1.874249 28 1 0 -2.282701 -0.492026 -1.927940 29 1 0 -4.668258 -1.034692 -1.780071 30 1 0 -7.992469 -1.171754 -0.316254 31 1 0 -6.954631 -0.551543 -1.638604 32 1 0 -6.517294 -2.073499 -0.786872 33 8 0 -0.443042 1.683743 -1.316815 34 1 0 -1.024360 2.456374 -1.291016 35 1 0 -0.067811 -1.036401 0.905019 36 8 0 -0.256965 -1.757922 2.039003 37 1 0 -1.214226 -1.861068 2.124077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430205 0.000000 3 C 2.401364 1.369138 0.000000 4 C 2.839540 2.453311 1.403639 0.000000 5 C 4.237997 3.706034 2.422284 1.399654 0.000000 6 C 5.083153 4.196016 2.829471 2.446723 1.401278 7 C 6.576443 5.715491 4.349426 3.843737 2.548850 8 C 7.192715 6.472602 5.136252 4.452317 3.145832 9 C 8.649073 7.919694 6.576251 5.888372 4.547873 10 C 9.521320 8.647937 7.296119 6.778618 5.439046 11 C 10.889732 10.027980 8.677542 8.135636 6.783346 12 C 11.480357 10.739292 9.395263 8.713579 7.358388 13 C 10.806381 10.200520 8.885028 8.076028 6.759663 14 C 9.427328 8.846560 7.540302 6.707814 5.409649 15 H 9.030789 8.592926 7.343702 6.401914 5.194375 16 H 11.463578 10.948720 9.661753 8.781639 7.504646 17 N 12.910370 12.165413 10.821420 10.141718 8.782828 18 O 13.529464 12.875550 11.547235 10.781769 9.442326 19 O 13.588686 12.754779 11.405940 10.820385 9.455577 20 H 11.604180 10.665352 9.324534 8.880310 7.544217 21 H 9.224591 8.244095 6.909547 6.553051 5.268039 22 H 6.826979 6.311708 5.022873 4.098415 2.835450 23 H 7.139802 6.112139 4.790230 4.571918 3.419609 24 C 4.823377 3.639228 2.423109 2.791727 2.401519 25 C 3.665227 2.351877 1.403322 2.424806 2.785202 26 H 3.977290 2.549689 2.155118 3.407979 3.875039 27 H 5.777163 4.498698 3.405866 3.882801 3.394782 28 H 4.880469 4.591225 3.401526 2.145315 1.090079 29 H 2.548407 2.748152 2.175441 1.087263 2.151506 30 H 1.093784 2.022518 3.276605 3.908076 5.300325 31 H 1.099694 2.094944 2.735738 2.833815 4.175019 32 H 1.099623 2.094582 2.715154 2.816502 4.149505 33 O 7.108362 6.383459 5.047015 4.351179 3.041622 34 H 6.936412 6.157084 4.879833 4.338684 3.201873 35 H 7.072697 6.276712 5.025766 4.573096 3.499180 36 O 7.264773 6.421227 5.325466 5.122992 4.326275 37 H 6.440137 5.588331 4.581990 4.516860 3.944578 6 7 8 9 10 6 C 0.000000 7 C 1.519971 0.000000 8 C 2.530613 1.517080 0.000000 9 C 3.880362 2.558078 1.460242 0.000000 10 C 4.505268 3.035597 2.539063 1.423677 0.000000 11 C 5.887897 4.410364 3.804976 2.454926 1.384548 12 C 6.658484 5.231245 4.290635 2.833435 2.414036 13 C 6.284936 4.996397 3.777831 2.458687 2.802457 14 C 5.009071 3.831123 2.496363 1.424601 2.423518 15 H 5.060714 4.130888 2.695018 2.170843 3.414606 16 H 7.162281 5.947860 4.649163 3.445342 3.889534 17 N 8.075464 6.631122 5.720976 4.264091 3.720380 18 O 8.866974 7.475477 6.411764 4.990285 4.721756 19 O 8.619900 7.137728 6.426395 4.988786 4.123527 20 H 6.540766 5.064839 4.689530 3.441530 2.153990 21 H 4.150674 2.725858 2.782403 2.179145 1.088297 22 H 2.749160 2.170510 1.098703 2.120818 3.422728 23 H 2.125668 1.101332 2.153822 2.817763 2.804734 24 C 1.404344 2.543461 3.607060 4.872742 5.266995 25 C 2.441995 3.834108 4.786239 6.139086 6.634049 26 H 3.431397 4.709674 5.682075 6.975238 7.347461 27 H 2.161728 2.743796 3.833650 4.884358 5.000669 28 H 2.160769 2.758070 3.025396 4.292770 5.326790 29 H 3.420622 4.699944 5.150172 6.550742 7.550264 30 H 6.060968 7.571367 8.211101 9.670578 10.512109 31 H 5.149077 6.585441 7.283194 8.711145 9.577044 32 H 5.116075 6.551206 6.938648 8.383825 9.376495 33 O 2.446374 1.459738 2.417671 3.001180 3.312364 34 H 2.567058 1.985201 3.254116 3.892827 4.015835 35 H 2.804313 2.268319 1.297933 2.189652 3.107583 36 O 3.648842 3.442712 2.654430 3.314969 4.042669 37 H 3.373772 3.583028 3.078283 4.028872 4.792088 11 12 13 14 15 11 C 0.000000 12 C 1.407631 0.000000 13 C 2.442074 1.408819 0.000000 14 C 2.795075 2.409475 1.382902 0.000000 15 H 3.885628 3.395609 2.136414 1.090560 0.000000 16 H 3.424148 2.164571 1.087168 2.154280 2.470961 17 N 2.456317 1.430659 2.457830 3.717315 4.591652 18 O 3.580861 2.308517 2.740983 4.122319 4.779541 19 O 2.740219 2.308957 3.582585 4.717721 5.677894 20 H 1.087098 2.161557 3.423068 3.882063 4.972594 21 H 2.129069 3.392128 3.890615 3.419253 4.327863 22 H 4.566262 4.796542 3.997566 2.621524 2.379797 23 H 4.144796 5.186564 5.218755 4.223392 4.727348 24 C 6.633293 7.544451 7.308538 6.089608 6.217067 25 C 8.003876 8.866885 8.539217 7.266613 7.258457 26 H 8.687820 9.620867 9.376383 8.144633 8.188429 27 H 6.304463 7.344919 7.298098 6.198198 6.493859 28 H 6.590757 7.004914 6.285185 4.946479 4.616251 29 H 8.873318 9.337558 8.584679 7.211903 6.770519 30 H 11.884932 12.501285 11.841694 10.464392 10.069590 31 H 10.938614 11.527246 10.856368 9.484423 9.090138 32 H 10.715350 11.186829 10.406382 9.025227 8.527025 33 O 4.525579 5.323389 5.158403 4.128458 4.465405 34 H 5.205306 6.123024 6.067473 5.075879 5.429776 35 H 4.284114 4.736766 4.216979 3.013470 3.118204 36 O 5.055003 5.448391 4.956417 3.918531 3.955727 37 H 5.901232 6.352420 5.826274 4.699594 4.625207 16 17 18 19 20 16 H 0.000000 17 N 2.677366 0.000000 18 O 2.435715 1.245727 0.000000 19 O 3.916409 1.245737 2.177702 0.000000 20 H 4.315691 2.672304 3.911403 2.430845 0.000000 21 H 4.977604 4.583523 5.672193 4.766509 2.458114 22 H 4.686434 6.201283 6.726332 7.040879 5.530367 23 H 6.247873 6.524184 7.489481 6.864905 4.613038 24 C 8.230224 8.931098 9.799604 9.362691 7.150282 25 C 9.409350 10.265803 11.093190 10.732793 8.539209 26 H 10.271005 10.992180 11.862507 11.387919 9.140411 27 H 8.280337 8.673811 9.626120 8.980632 6.685952 28 H 6.941763 8.404515 8.969677 9.159773 7.427537 29 H 9.198431 10.753890 11.308369 11.503260 9.672349 30 H 12.501473 13.931118 14.560871 14.592525 12.575842 31 H 11.510411 12.951841 13.570138 13.626921 11.649302 32 H 10.986727 12.607651 13.143672 13.363573 11.501578 33 O 6.078783 6.646958 7.488512 7.108573 5.112699 34 H 7.008151 7.405884 8.306132 7.760714 5.653275 35 H 5.026539 6.120015 6.777831 6.819597 5.127139 36 O 5.666596 6.726318 7.330767 7.398445 5.819511 37 H 6.525836 7.658445 8.267611 8.322169 6.645047 21 22 23 24 25 21 H 0.000000 22 H 3.797163 0.000000 23 H 2.157425 3.074137 0.000000 24 C 4.709098 4.000250 2.571833 0.000000 25 C 6.102518 4.977897 3.965459 1.394867 0.000000 26 H 6.728800 5.966705 4.646208 2.166987 1.089873 27 H 4.290708 4.477302 2.308186 1.091157 2.147589 28 H 5.335397 2.409923 3.803483 3.395905 3.875138 29 H 7.418195 4.598774 5.528082 3.878749 3.419391 30 H 10.177465 7.878467 8.066423 5.646735 4.373437 31 H 9.280890 6.863152 7.222505 5.066189 4.045370 32 H 9.197766 6.460914 7.199691 5.034840 4.018693 33 O 3.033102 2.763338 2.081906 3.538756 4.710883 34 H 3.520406 3.621268 2.335955 3.399227 4.483864 35 H 3.295796 1.873186 2.556479 3.503385 4.569543 36 O 4.187720 3.092212 3.494526 3.938694 4.790117 37 H 4.808370 3.372756 3.695847 3.466835 4.095264 26 27 28 29 30 26 H 0.000000 27 H 2.484012 0.000000 28 H 4.964916 4.305158 0.000000 29 H 4.317315 4.969860 2.450966 0.000000 30 H 4.445326 6.520676 5.971684 3.634821 0.000000 31 H 4.482463 6.060164 4.681259 2.341142 1.791753 32 H 4.460406 6.029441 4.662067 2.341900 1.791861 33 O 5.613963 3.784700 2.914067 5.045488 8.133193 34 H 5.311352 3.604458 3.268356 5.069981 7.916313 35 H 5.343743 3.639171 3.636996 5.326709 8.019354 36 O 5.376431 3.957934 4.630631 5.879448 8.107333 37 H 4.640664 3.614420 4.408487 5.277841 7.237053 31 32 33 34 35 31 H 0.000000 32 H 1.798072 0.000000 33 O 6.892085 7.162000 0.000000 34 H 6.658565 7.137663 0.967241 0.000000 35 H 7.357540 6.747881 3.532213 4.235214 0.000000 36 O 7.735559 6.875818 4.810530 5.425700 1.357310 37 H 6.987479 6.053203 5.000015 5.508105 1.865595 36 37 36 O 0.000000 37 H 0.966554 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.981014 -1.011064 -0.465583 2 8 0 -6.275700 -0.088196 0.368883 3 6 0 -4.935634 0.086601 0.149318 4 6 0 -4.207262 -0.553533 -0.865524 5 6 0 -2.837644 -0.297765 -0.998794 6 6 0 -2.165997 0.585900 -0.143454 7 6 0 -0.679075 0.861516 -0.296452 8 6 0 0.173958 -0.376428 -0.093078 9 6 0 1.626696 -0.234214 -0.133475 10 6 0 2.307514 0.959707 0.237867 11 6 0 3.689499 1.029063 0.285620 12 6 0 4.455720 -0.105435 -0.041861 13 6 0 3.821252 -1.305533 -0.418674 14 6 0 2.439962 -1.357042 -0.461108 15 1 0 1.954343 -2.287689 -0.756730 16 1 0 4.421416 -2.174489 -0.676845 17 7 0 5.884076 -0.037211 0.002096 18 8 0 6.547145 -1.052721 -0.282358 19 8 0 6.429428 1.035266 0.324963 20 1 0 4.190950 1.951203 0.568439 21 1 0 1.736143 1.851115 0.489500 22 1 0 -0.162098 -1.199673 -0.738432 23 1 0 -0.408991 1.624499 0.450437 24 6 0 -2.916163 1.222356 0.858721 25 6 0 -4.281238 0.979720 1.011534 26 1 0 -4.854848 1.479011 1.792242 27 1 0 -2.424897 1.924924 1.533762 28 1 0 -2.290224 -0.800223 -1.796376 29 1 0 -4.688006 -1.245663 -1.552533 30 1 0 -8.012548 -1.011422 -0.101853 31 1 0 -6.961825 -0.689397 -1.517006 32 1 0 -6.560267 -2.023419 -0.380256 33 8 0 -0.397631 1.408588 -1.620211 34 1 0 -0.960052 2.184837 -1.749345 35 1 0 -0.085267 -0.827885 1.095879 36 8 0 -0.290265 -1.306723 2.349267 37 1 0 -1.249624 -1.368062 2.449735 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0535040 0.0962352 0.0952605 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.4850969339 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.59D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 -0.004291 0.000602 0.000332 Ang= -0.50 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2788. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2601 735. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2788. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1870 1128. Error on total polarization charges = 0.02712 SCF Done: E(RB3LYP) = -1012.24856057 A.U. after 16 cycles NFock= 16 Conv=0.61D-08 -V/T= 2.0062 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 0.000005677 0.000142108 -0.000021614 2 8 -0.000043810 -0.000305469 0.000157537 3 6 0.000032370 0.000162414 -0.000104277 4 6 -0.000088206 -0.000021140 0.000051102 5 6 0.000060828 0.000050564 0.000064196 6 6 -0.000111540 -0.000272448 0.000163399 7 6 -0.000458617 -0.000220569 0.000174670 8 6 -0.000035592 -0.000224091 -0.001069147 9 6 -0.000248942 0.000042557 0.000300251 10 6 0.000039905 0.000101569 -0.000024666 11 6 -0.000085752 0.000075600 -0.000041140 12 6 0.000025916 -0.000076181 0.000003238 13 6 0.000078216 0.000002392 0.000016423 14 6 -0.000065110 -0.000005244 -0.000017964 15 1 0.000010400 0.000000847 -0.000032923 16 1 -0.000011270 0.000002580 0.000015258 17 7 -0.000075277 -0.000007351 -0.000043286 18 8 0.000056051 -0.000008833 -0.000077497 19 8 0.000026803 0.000020444 0.000060725 20 1 -0.000005594 -0.000004269 0.000023756 21 1 0.000018132 -0.000034024 -0.000006561 22 1 0.000042171 0.000269169 -0.000231068 23 1 0.000097176 0.000040386 -0.000092501 24 6 0.000127164 0.000058531 -0.000299189 25 6 0.000099729 0.000051555 -0.000038828 26 1 0.000006717 -0.000012235 0.000017732 27 1 0.000008041 -0.000132924 0.000068935 28 1 -0.000001753 0.000046234 -0.000017194 29 1 -0.000012046 0.000001033 -0.000011468 30 1 -0.000022904 0.000042102 -0.000028720 31 1 0.000051903 -0.000009677 -0.000034744 32 1 -0.000026429 -0.000007819 0.000024464 33 8 0.000417129 0.000146387 -0.000155052 34 1 -0.000161867 -0.000168172 0.000139482 35 1 0.000677057 0.000709008 0.000892582 36 8 -0.000310855 -0.000668927 0.000264653 37 1 -0.000115823 0.000213892 -0.000090563 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069147 RMS 0.000213488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344526 RMS 0.000156702 Search for a saddle point. Step number 104 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 33 38 39 42 43 46 47 48 49 52 53 56 57 59 60 61 62 65 66 67 68 70 72 73 74 75 76 77 79 80 81 82 83 84 85 87 88 89 90 103 104 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06012 0.00012 0.00146 0.00355 0.00389 Eigenvalues --- 0.00423 0.00577 0.00626 0.01366 0.01462 Eigenvalues --- 0.01704 0.01716 0.01792 0.01814 0.01842 Eigenvalues --- 0.01995 0.02060 0.02105 0.02152 0.02294 Eigenvalues --- 0.02313 0.02386 0.02451 0.02561 0.02747 Eigenvalues --- 0.02798 0.02811 0.02866 0.03217 0.04292 Eigenvalues --- 0.04863 0.05323 0.05486 0.06447 0.06732 Eigenvalues --- 0.07644 0.07810 0.08309 0.08406 0.09504 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11403 Eigenvalues --- 0.11738 0.11757 0.12355 0.12456 0.12557 Eigenvalues --- 0.12842 0.15278 0.16065 0.17133 0.17320 Eigenvalues --- 0.17819 0.18082 0.18214 0.18419 0.18852 Eigenvalues --- 0.19432 0.19833 0.21029 0.21789 0.21919 Eigenvalues --- 0.22170 0.24268 0.25591 0.27990 0.29330 Eigenvalues --- 0.32082 0.32686 0.33002 0.33155 0.33916 Eigenvalues --- 0.34091 0.34292 0.34549 0.35491 0.35681 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36522 Eigenvalues --- 0.36713 0.36786 0.37435 0.39420 0.40385 Eigenvalues --- 0.41152 0.41963 0.44202 0.44869 0.45256 Eigenvalues --- 0.45909 0.46427 0.49089 0.49881 0.50350 Eigenvalues --- 0.51797 0.52327 0.52375 0.52583 0.68038 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 D39 1 -0.82125 0.52419 -0.06395 -0.05755 -0.05662 A30 D44 D36 R17 R16 1 -0.05582 -0.05528 -0.05371 -0.04865 0.04800 RFO step: Lambda0=1.782836509D-08 Lambda=-2.54247103D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06736986 RMS(Int)= 0.01766127 Iteration 2 RMS(Cart)= 0.01750335 RMS(Int)= 0.00125660 Iteration 3 RMS(Cart)= 0.00125689 RMS(Int)= 0.00002449 Iteration 4 RMS(Cart)= 0.00000353 RMS(Int)= 0.00002438 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70270 -0.00006 0.00000 -0.00031 -0.00031 2.70239 R2 2.06695 0.00001 0.00000 0.00003 0.00003 2.06698 R3 2.07812 0.00002 0.00000 0.00007 0.00007 2.07819 R4 2.07799 -0.00001 0.00000 0.00010 0.00010 2.07808 R5 2.58730 0.00007 0.00000 0.00041 0.00041 2.58771 R6 2.65249 -0.00002 0.00000 -0.00051 -0.00051 2.65198 R7 2.65189 -0.00004 0.00000 0.00039 0.00038 2.65228 R8 2.64496 0.00010 0.00000 0.00081 0.00081 2.64577 R9 2.05463 0.00001 0.00000 0.00002 0.00002 2.05465 R10 2.64803 -0.00006 0.00000 -0.00096 -0.00096 2.64707 R11 2.05995 -0.00000 0.00000 -0.00005 -0.00005 2.05990 R12 2.87233 -0.00004 0.00000 0.00004 0.00004 2.87237 R13 2.65382 -0.00031 0.00000 -0.00068 -0.00068 2.65315 R14 2.86687 -0.00030 0.00000 0.00070 0.00070 2.86756 R15 2.08122 -0.00003 0.00000 -0.00009 -0.00008 2.08113 R16 2.75851 0.00008 0.00000 -0.00240 -0.00240 2.75611 R17 2.75946 -0.00023 0.00000 -0.00079 -0.00079 2.75866 R18 2.07625 -0.00001 0.00000 -0.00012 -0.00012 2.07613 R19 2.45274 0.00071 0.00000 0.00072 0.00072 2.45346 R20 2.69036 0.00003 0.00000 0.00031 0.00031 2.69067 R21 2.69211 0.00002 0.00000 0.00010 0.00010 2.69220 R22 2.61642 -0.00002 0.00000 -0.00014 -0.00014 2.61627 R23 2.05658 -0.00004 0.00000 -0.00008 -0.00008 2.05650 R24 2.66004 0.00010 0.00000 0.00027 0.00027 2.66031 R25 2.05432 0.00000 0.00000 0.00002 0.00002 2.05433 R26 2.66228 -0.00004 0.00000 -0.00011 -0.00011 2.66217 R27 2.70355 0.00001 0.00000 -0.00011 -0.00011 2.70345 R28 2.61331 0.00003 0.00000 0.00013 0.00013 2.61343 R29 2.05445 -0.00001 0.00000 -0.00005 -0.00005 2.05440 R30 2.06086 0.00001 0.00000 0.00001 0.00001 2.06088 R31 2.35408 0.00007 0.00000 0.00013 0.00013 2.35422 R32 2.35410 0.00005 0.00000 0.00014 0.00014 2.35424 R33 3.93423 -0.00002 0.00000 -0.00143 -0.00143 3.93280 R34 2.63592 -0.00012 0.00000 -0.00050 -0.00050 2.63542 R35 2.06199 -0.00001 0.00000 -0.00023 -0.00023 2.06176 R36 2.05956 0.00001 0.00000 0.00002 0.00002 2.05958 R37 1.82782 -0.00004 0.00000 -0.00004 -0.00004 1.82778 R38 2.56494 0.00045 0.00000 0.00818 0.00818 2.57313 R39 1.82652 0.00008 0.00000 -0.00010 -0.00010 1.82643 A1 1.84551 0.00001 0.00000 0.00016 0.00016 1.84568 A2 1.93960 -0.00001 0.00000 -0.00028 -0.00028 1.93932 A3 1.93916 -0.00000 0.00000 0.00034 0.00034 1.93950 A4 1.91187 0.00000 0.00000 0.00014 0.00014 1.91201 A5 1.91213 0.00001 0.00000 -0.00014 -0.00014 1.91199 A6 1.91432 -0.00001 0.00000 -0.00020 -0.00020 1.91412 A7 2.06178 -0.00007 0.00000 -0.00044 -0.00044 2.06135 A8 2.17198 0.00002 0.00000 0.00026 0.00026 2.17224 A9 2.02544 0.00002 0.00000 -0.00025 -0.00025 2.02519 A10 2.08574 -0.00004 0.00000 0.00000 -0.00000 2.08574 A11 2.08666 -0.00003 0.00000 -0.00017 -0.00017 2.08649 A12 2.11498 0.00001 0.00000 0.00027 0.00027 2.11525 A13 2.08155 0.00002 0.00000 -0.00011 -0.00011 2.08144 A14 2.12485 -0.00005 0.00000 -0.00049 -0.00049 2.12436 A15 2.06786 0.00003 0.00000 0.00181 0.00181 2.06967 A16 2.09046 0.00001 0.00000 -0.00133 -0.00134 2.08912 A17 2.11975 0.00029 0.00000 -0.00034 -0.00036 2.11939 A18 2.05484 0.00004 0.00000 0.00101 0.00100 2.05584 A19 2.10856 -0.00033 0.00000 -0.00059 -0.00061 2.10795 A20 1.96991 0.00009 0.00000 -0.00604 -0.00604 1.96386 A21 1.87262 -0.00000 0.00000 0.00154 0.00153 1.87415 A22 1.92608 0.00006 0.00000 0.00424 0.00424 1.93032 A23 1.91400 -0.00009 0.00000 -0.00151 -0.00151 1.91250 A24 1.89544 -0.00002 0.00000 0.00146 0.00147 1.89691 A25 2.06714 0.00003 0.00000 0.00179 0.00191 2.06905 A26 1.93981 0.00001 0.00000 -0.00313 -0.00321 1.93660 A27 1.86955 -0.00045 0.00000 -0.01962 -0.01964 1.84991 A28 1.94016 -0.00005 0.00000 0.00298 0.00295 1.94310 A29 1.83166 0.00019 0.00000 0.00777 0.00773 1.83939 A30 1.78887 0.00030 0.00000 0.01113 0.01107 1.79994 A31 2.15341 0.00010 0.00000 0.00057 0.00057 2.15398 A32 2.09156 -0.00010 0.00000 -0.00036 -0.00036 2.09120 A33 2.03528 0.00000 0.00000 0.00003 0.00002 2.03531 A34 2.12743 -0.00002 0.00000 -0.00013 -0.00013 2.12730 A35 2.08995 0.00001 0.00000 0.00009 0.00009 2.09004 A36 2.06580 0.00001 0.00000 0.00004 0.00004 2.06584 A37 2.08855 0.00001 0.00000 0.00012 0.00012 2.08867 A38 2.10817 -0.00001 0.00000 -0.00014 -0.00014 2.10804 A39 2.08645 0.00000 0.00000 0.00001 0.00001 2.08646 A40 2.09860 -0.00000 0.00000 -0.00001 -0.00001 2.09859 A41 2.09194 0.00003 0.00000 0.00012 0.00012 2.09206 A42 2.09263 -0.00003 0.00000 -0.00012 -0.00012 2.09251 A43 2.08262 -0.00001 0.00000 -0.00001 -0.00001 2.08261 A44 2.08952 0.00001 0.00000 0.00007 0.00007 2.08959 A45 2.11104 -0.00000 0.00000 -0.00006 -0.00006 2.11098 A46 2.13388 0.00001 0.00000 0.00001 0.00001 2.13389 A47 2.07229 0.00001 0.00000 0.00008 0.00008 2.07237 A48 2.07702 -0.00002 0.00000 -0.00010 -0.00010 2.07692 A49 2.07776 0.00003 0.00000 0.00004 0.00004 2.07780 A50 2.07840 -0.00001 0.00000 0.00002 0.00002 2.07843 A51 2.12702 -0.00002 0.00000 -0.00006 -0.00006 2.12696 A52 2.12012 0.00007 0.00000 -0.00054 -0.00054 2.11958 A53 2.08609 -0.00001 0.00000 0.00063 0.00063 2.08672 A54 2.07697 -0.00005 0.00000 -0.00008 -0.00009 2.07688 A55 2.09411 0.00001 0.00000 0.00020 0.00020 2.09431 A56 2.07859 0.00001 0.00000 -0.00015 -0.00015 2.07845 A57 2.11047 -0.00001 0.00000 -0.00006 -0.00006 2.11041 A58 1.88571 -0.00021 0.00000 -0.00228 -0.00229 1.88342 A59 1.61719 -0.00014 0.00000 0.00464 0.00466 1.62185 A60 1.84241 -0.00037 0.00000 -0.02751 -0.02751 1.81489 A61 3.19059 -0.00134 0.00000 -0.04377 -0.04380 3.14678 A62 3.13452 -0.00051 0.00000 -0.00877 -0.00881 3.12570 D1 3.11631 0.00010 0.00000 0.02545 0.02545 -3.14142 D2 -1.09370 0.00011 0.00000 0.02556 0.02556 -1.06814 D3 1.04305 0.00009 0.00000 0.02534 0.02534 1.06840 D4 0.03060 -0.00013 0.00000 -0.02898 -0.02898 0.00162 D5 -3.11815 -0.00014 0.00000 -0.02720 -0.02720 3.13783 D6 3.14016 -0.00002 0.00000 0.00120 0.00120 3.14136 D7 -0.00063 -0.00000 0.00000 0.00054 0.00054 -0.00009 D8 0.00596 -0.00001 0.00000 -0.00064 -0.00064 0.00533 D9 -3.13483 0.00001 0.00000 -0.00129 -0.00129 -3.13612 D10 -3.13814 0.00004 0.00000 0.00008 0.00008 -3.13806 D11 -0.00151 0.00003 0.00000 -0.00121 -0.00121 -0.00273 D12 -0.00333 0.00003 0.00000 0.00177 0.00177 -0.00156 D13 3.13329 0.00002 0.00000 0.00047 0.00047 3.13377 D14 -0.00078 -0.00002 0.00000 -0.00151 -0.00151 -0.00229 D15 -3.13582 0.00004 0.00000 0.00060 0.00060 -3.13522 D16 3.14003 -0.00004 0.00000 -0.00087 -0.00087 3.13916 D17 0.00499 0.00003 0.00000 0.00125 0.00125 0.00623 D18 -3.13880 0.00010 0.00000 -0.00625 -0.00625 3.13814 D19 -0.00688 0.00003 0.00000 0.00244 0.00244 -0.00444 D20 -0.00384 0.00003 0.00000 -0.00837 -0.00837 -0.01221 D21 3.12808 -0.00004 0.00000 0.00031 0.00031 3.12839 D22 -1.08642 -0.00017 0.00000 -0.07493 -0.07493 -1.16135 D23 3.08635 -0.00011 0.00000 -0.07038 -0.07038 3.01597 D24 1.03793 -0.00009 0.00000 -0.07418 -0.07419 0.96375 D25 2.06514 -0.00011 0.00000 -0.08389 -0.08388 1.98126 D26 -0.04527 -0.00005 0.00000 -0.07934 -0.07933 -0.12460 D27 -2.09369 -0.00002 0.00000 -0.08314 -0.08314 -2.17683 D28 0.00959 -0.00000 0.00000 -0.00127 -0.00128 0.00831 D29 -3.12947 -0.00006 0.00000 -0.00307 -0.00307 -3.13255 D30 3.14157 -0.00007 0.00000 0.00735 0.00735 -3.13426 D31 0.00251 -0.00012 0.00000 0.00556 0.00556 0.00806 D32 -3.07871 0.00006 0.00000 0.00642 0.00639 -3.07232 D33 0.92657 0.00009 0.00000 0.00349 0.00348 0.93005 D34 -1.01444 -0.00003 0.00000 0.00240 0.00242 -1.01202 D35 -0.99203 0.00005 0.00000 0.00341 0.00339 -0.98864 D36 3.01325 0.00008 0.00000 0.00048 0.00048 3.01373 D37 1.07224 -0.00004 0.00000 -0.00061 -0.00058 1.07166 D38 1.06292 -0.00007 0.00000 0.00401 0.00399 1.06691 D39 -1.21498 -0.00004 0.00000 0.00108 0.00108 -1.21391 D40 3.12719 -0.00016 0.00000 -0.00001 0.00002 3.12721 D41 0.95129 -0.00012 0.00000 -0.01134 -0.01134 0.93995 D42 3.11913 0.00001 0.00000 -0.01514 -0.01513 3.10399 D43 0.50536 -0.00017 0.00000 -0.00235 -0.00234 0.50302 D44 -2.72128 -0.00010 0.00000 0.00110 0.00111 -2.72017 D45 2.78310 -0.00018 0.00000 -0.00219 -0.00220 2.78090 D46 -0.44354 -0.00011 0.00000 0.00127 0.00125 -0.44229 D47 -1.57869 0.00025 0.00000 0.01589 0.01589 -1.56279 D48 1.47786 0.00032 0.00000 0.01934 0.01935 1.49720 D49 0.87462 -0.00028 0.00000 -0.34000 -0.33978 0.53484 D50 3.08134 -0.00008 0.00000 -0.33593 -0.33609 2.74525 D51 -1.17956 0.00011 0.00000 -0.32257 -0.32263 -1.50218 D52 3.05400 0.00006 0.00000 0.00368 0.00368 3.05768 D53 -0.09221 0.00005 0.00000 0.00308 0.00308 -0.08914 D54 -0.00508 0.00000 0.00000 0.00035 0.00035 -0.00473 D55 3.13189 -0.00001 0.00000 -0.00026 -0.00026 3.13164 D56 -3.05699 -0.00007 0.00000 -0.00440 -0.00439 -3.06138 D57 0.08626 -0.00004 0.00000 -0.00315 -0.00315 0.08312 D58 0.00518 -0.00000 0.00000 -0.00114 -0.00114 0.00403 D59 -3.13475 0.00003 0.00000 0.00011 0.00011 -3.13465 D60 0.00171 0.00001 0.00000 0.00062 0.00062 0.00233 D61 3.13799 -0.00000 0.00000 -0.00026 -0.00026 3.13773 D62 -3.13532 0.00002 0.00000 0.00122 0.00122 -3.13410 D63 0.00095 0.00001 0.00000 0.00033 0.00033 0.00129 D64 0.00185 -0.00001 0.00000 -0.00085 -0.00085 0.00099 D65 3.13823 -0.00004 0.00000 -0.00226 -0.00226 3.13598 D66 -3.13450 -0.00000 0.00000 0.00002 0.00002 -3.13448 D67 0.00189 -0.00003 0.00000 -0.00138 -0.00138 0.00051 D68 -0.00176 0.00001 0.00000 0.00008 0.00008 -0.00168 D69 3.13387 -0.00000 0.00000 0.00035 0.00035 3.13422 D70 -3.13815 0.00003 0.00000 0.00149 0.00149 -3.13666 D71 -0.00251 0.00002 0.00000 0.00175 0.00175 -0.00076 D72 3.13363 0.00007 0.00000 0.01228 0.01228 -3.13727 D73 -0.00669 0.00005 0.00000 0.01210 0.01210 0.00541 D74 -0.01315 0.00005 0.00000 0.01089 0.01089 -0.00227 D75 3.12971 0.00003 0.00000 0.01071 0.01071 3.14042 D76 -0.00188 -0.00000 0.00000 0.00094 0.00094 -0.00094 D77 3.13805 -0.00003 0.00000 -0.00031 -0.00031 3.13773 D78 -3.13744 0.00001 0.00000 0.00067 0.00067 -3.13677 D79 0.00249 -0.00002 0.00000 -0.00058 -0.00058 0.00191 D80 -2.13693 0.00021 0.00000 0.01450 0.01450 -2.12243 D81 -0.00461 -0.00003 0.00000 -0.00080 -0.00080 -0.00541 D82 -3.14115 -0.00002 0.00000 0.00052 0.00052 -3.14063 D83 3.13446 0.00003 0.00000 0.00099 0.00099 3.13545 D84 -0.00207 0.00004 0.00000 0.00231 0.00231 0.00024 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.666203 0.001800 NO RMS Displacement 0.076747 0.001200 NO Predicted change in Energy=-1.751678D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.966423 -1.060387 -0.685691 2 8 0 -6.255044 -0.390047 0.358152 3 6 0 -4.926496 -0.121098 0.163835 4 6 0 -4.209499 -0.457020 -0.994836 5 6 0 -2.850660 -0.131828 -1.084507 6 6 0 -2.180817 0.526375 -0.045163 7 6 0 -0.704276 0.872369 -0.147581 8 6 0 0.181135 -0.359761 -0.171141 9 6 0 1.629573 -0.177959 -0.178500 10 6 0 2.281892 0.944628 0.405970 11 6 0 3.661822 1.038310 0.467455 12 6 0 4.454906 0.002511 -0.061665 13 6 0 3.849127 -1.123927 -0.652233 14 6 0 2.469328 -1.201582 -0.704468 15 1 0 2.006004 -2.074264 -1.166093 16 1 0 4.469685 -1.915705 -1.064392 17 7 0 5.881240 0.098210 -0.006546 18 8 0 6.568338 -0.825035 -0.483541 19 8 0 6.401063 1.101559 0.517976 20 1 0 4.141201 1.905495 0.914655 21 1 0 1.689558 1.760746 0.815100 22 1 0 -0.137997 -1.058053 -0.956986 23 1 0 -0.450347 1.492619 0.726288 24 6 0 -2.919111 0.860395 1.101366 25 6 0 -4.272223 0.541974 1.213667 26 1 0 -4.837381 0.806179 2.107332 27 1 0 -2.428187 1.381089 1.924912 28 1 0 -2.310424 -0.394703 -1.994040 29 1 0 -4.690055 -0.966220 -1.826670 30 1 0 -7.992369 -1.170239 -0.322700 31 1 0 -6.965105 -0.466061 -1.610991 32 1 0 -6.537609 -2.053585 -0.883070 33 8 0 -0.443472 1.658182 -1.348252 34 1 0 -1.037097 2.421749 -1.338799 35 1 0 -0.079154 -1.008252 0.923083 36 8 0 -0.342636 -1.706994 2.061680 37 1 0 -1.269967 -1.508529 2.248224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430044 0.000000 3 C 2.401096 1.369355 0.000000 4 C 2.839058 2.453430 1.403369 0.000000 5 C 4.238016 3.706450 2.422306 1.400084 0.000000 6 C 5.082334 4.195452 2.828719 2.446323 1.400770 7 C 6.575682 5.714935 4.348689 3.843397 2.548177 8 C 7.200224 6.457977 5.124164 4.468289 3.174582 9 C 8.656042 7.905704 6.565246 5.902461 4.571156 10 C 9.525919 8.640771 7.290765 6.787122 5.451914 11 C 10.894672 10.019800 8.671540 8.144446 6.796340 12 C 11.487642 10.725362 9.384926 8.726620 7.378045 13 C 10.815789 10.181048 8.870355 8.093430 6.786625 14 C 9.436826 8.826235 7.524600 6.726472 5.439768 15 H 9.042300 8.567662 7.324146 6.424740 5.231338 16 H 11.474300 10.925707 9.644551 8.801184 7.534592 17 N 12.917664 12.151575 10.811303 10.154212 8.801193 18 O 13.538317 12.858336 11.534549 10.796233 9.463574 19 O 13.594576 12.744704 11.398855 10.830595 9.470141 20 H 11.607621 10.661197 9.321691 8.886047 7.552049 21 H 9.226981 8.243265 6.909244 6.556923 5.272943 22 H 6.833813 6.292383 5.006380 4.115799 2.869267 23 H 7.139382 6.113465 4.791277 4.571059 3.417500 24 C 4.823247 3.639288 2.423197 2.791907 2.401506 25 C 3.665220 2.352052 1.403525 2.424749 2.785041 26 H 3.977168 2.549579 2.155218 3.407837 3.874888 27 H 5.776819 4.498499 3.405804 3.882866 3.394702 28 H 4.881930 4.592696 3.402222 2.146807 1.090050 29 H 2.548049 2.748566 2.175372 1.087275 2.151834 30 H 1.093799 2.022513 3.276735 3.907756 5.300549 31 H 1.099730 2.094634 2.724874 2.823666 4.161436 32 H 1.099674 2.094716 2.725106 2.825174 4.162610 33 O 7.097781 6.393859 5.054676 4.333814 3.011354 34 H 6.907151 6.165453 4.883790 4.297645 3.142360 35 H 7.072860 6.232411 4.986003 4.587159 3.532674 36 O 7.200049 6.292291 5.208517 5.085013 4.320860 37 H 6.423262 5.447418 4.431686 4.501551 3.937130 6 7 8 9 10 6 C 0.000000 7 C 1.519991 0.000000 8 C 2.525852 1.517449 0.000000 9 C 3.877233 2.559491 1.459821 0.000000 10 C 4.504911 3.037900 2.539225 1.423842 0.000000 11 C 5.887384 4.412326 3.804943 2.454915 1.384473 12 C 6.656390 5.232705 4.290495 2.833501 2.414179 13 C 6.281104 4.997335 3.777508 2.458801 2.802667 14 C 5.004435 3.831861 2.495782 1.424653 2.423721 15 H 5.054629 4.131057 2.694364 2.170947 3.414850 16 H 7.157636 5.948426 4.648711 3.445403 3.889718 17 N 8.073511 6.632363 5.720841 4.264095 3.720470 18 O 8.863758 7.475625 6.411742 4.990307 4.721924 19 O 8.619549 7.140122 6.426339 4.988924 4.123681 20 H 6.541493 5.066985 4.689612 3.441518 2.153847 21 H 4.152533 2.728811 2.782905 2.179315 1.088253 22 H 2.741340 2.168487 1.098639 2.122477 3.424068 23 H 2.126802 1.101289 2.153012 2.817009 2.805000 24 C 1.403985 2.542735 3.566452 4.838053 5.247961 25 C 2.441080 3.833066 4.750075 6.106359 6.615959 26 H 3.430577 4.708670 5.633504 6.929289 7.321055 27 H 2.161694 2.743336 3.772607 4.829119 4.968151 28 H 2.159469 2.755829 3.087401 4.343586 5.351936 29 H 3.420217 4.699594 5.180450 6.578413 7.565981 30 H 6.060500 7.570945 8.214987 9.674047 10.514945 31 H 5.130902 6.567415 7.290625 8.718000 9.568967 32 H 5.132243 6.567337 6.965444 8.409355 9.403962 33 O 2.448958 1.458469 2.418226 3.006202 3.318744 34 H 2.563988 1.982511 3.253354 3.900757 4.030111 35 H 2.776611 2.252517 1.298313 2.196045 3.107359 36 O 3.578496 3.415367 2.659862 3.353500 4.081742 37 H 3.198453 3.424698 3.046094 4.008333 4.693354 11 12 13 14 15 11 C 0.000000 12 C 1.407775 0.000000 13 C 2.442142 1.408759 0.000000 14 C 2.795097 2.409472 1.382970 0.000000 15 H 3.885657 3.395567 2.136421 1.090568 0.000000 16 H 3.424238 2.164539 1.087142 2.154285 2.470872 17 N 2.456477 1.430602 2.457644 3.717216 4.591475 18 O 3.581102 2.308551 2.740785 4.122194 4.779262 19 O 2.740437 2.308986 3.582534 4.717771 5.677894 20 H 1.087107 2.161703 3.423134 3.882093 4.972631 21 H 2.128989 3.392235 3.890777 3.419432 4.328113 22 H 4.567537 4.798037 3.999297 2.623454 2.381838 23 H 4.145278 5.186791 5.218440 4.222592 4.726248 24 C 6.613787 7.514302 7.267853 6.045499 6.165253 25 C 7.984500 8.836304 8.497831 7.222724 7.205837 26 H 8.659073 9.575857 9.316434 8.082408 8.114443 27 H 6.271355 7.295474 7.233358 6.129395 6.415281 28 H 6.616661 7.047095 6.346045 5.015982 4.705100 29 H 8.890163 9.363974 8.621010 7.250621 6.819189 30 H 11.887902 12.505125 11.846171 10.468708 10.074524 31 H 10.932275 11.534150 10.876563 9.506382 9.124968 32 H 10.743004 11.213279 10.430812 9.048907 8.548324 33 O 4.531498 5.328289 5.162458 4.132446 4.468139 34 H 5.220756 6.135624 6.076050 5.081921 5.431797 35 H 4.288463 4.748586 4.233957 3.030026 3.138298 36 O 5.110180 5.517918 5.027542 3.976702 4.008680 37 H 5.829242 6.355549 5.896244 4.774404 4.765459 16 17 18 19 20 16 H 0.000000 17 N 2.677196 0.000000 18 O 2.435425 1.245797 0.000000 19 O 3.916374 1.245812 2.177793 0.000000 20 H 4.315796 2.672569 3.911745 2.431182 0.000000 21 H 4.977739 4.583592 5.672321 4.766664 2.457929 22 H 4.688053 6.202539 6.727064 7.042638 5.531473 23 H 6.247393 6.524601 7.489803 6.865722 4.613920 24 C 8.184836 8.902504 9.765465 9.341528 7.139685 25 C 9.362194 10.236144 11.057440 10.710562 8.528440 26 H 10.202449 10.947992 11.809484 11.354115 9.123920 27 H 8.208863 8.626870 9.571055 8.945013 6.667269 28 H 7.010533 8.443722 9.016607 9.189071 7.441430 29 H 9.240316 10.779524 11.339107 11.523280 9.682597 30 H 12.506343 13.935062 14.565687 14.595845 12.578343 31 H 11.539266 12.958442 13.585069 13.625137 11.634139 32 H 11.009651 12.634331 13.169465 13.391307 11.530096 33 O 6.082134 6.650990 7.488629 7.116199 5.118704 34 H 7.015230 7.418701 8.313587 7.779251 5.670921 35 H 5.046331 6.133087 6.797154 6.827051 5.128488 36 O 5.742327 6.802423 7.417383 7.466490 5.871162 37 H 6.639489 7.668465 8.328789 8.285591 6.535648 21 22 23 24 25 21 H 0.000000 22 H 3.798141 0.000000 23 H 2.158466 3.071953 0.000000 24 C 4.704510 3.956241 2.575885 0.000000 25 C 6.098122 4.935953 3.968374 1.394602 0.000000 26 H 6.721756 5.911820 4.650220 2.166718 1.089884 27 H 4.281548 4.415848 2.315381 1.091035 2.147196 28 H 5.342011 2.496988 3.797638 3.395189 3.874971 29 H 7.423932 4.635301 5.526175 3.878938 3.419485 30 H 10.179636 7.880740 8.066801 5.647069 4.373967 31 H 9.260010 6.883863 7.193147 5.048409 4.030687 32 H 9.226006 6.477004 7.226365 5.052009 4.033015 33 O 3.039807 2.761220 2.081148 3.572937 4.740114 34 H 3.537069 3.614302 2.339262 3.454592 4.529313 35 H 3.287454 1.881648 2.535915 3.404260 4.479896 36 O 4.208206 3.094405 3.468774 3.761903 4.606369 37 H 4.636894 3.428943 3.463372 3.105923 3.780001 26 27 28 29 30 26 H 0.000000 27 H 2.483549 0.000000 28 H 4.964764 4.304125 0.000000 29 H 4.317346 4.969937 2.453017 0.000000 30 H 4.445811 6.520825 5.973219 3.634395 0.000000 31 H 4.468974 6.041374 4.670961 2.339343 1.791880 32 H 4.473425 6.047239 4.674959 2.342263 1.791827 33 O 5.654504 3.837900 2.849015 5.014962 8.126351 34 H 5.378480 3.697285 3.159604 5.006042 7.893709 35 H 5.228321 3.497224 3.723522 5.368736 8.012315 36 O 5.149840 3.728872 4.695015 5.879461 8.030678 37 H 4.254899 3.129840 4.507767 5.347510 7.205191 31 32 33 34 35 31 H 0.000000 32 H 1.798014 0.000000 33 O 6.863901 7.150672 0.000000 34 H 6.599607 7.105768 0.967220 0.000000 35 H 7.357433 6.787235 3.521585 4.218847 0.000000 36 O 7.673690 6.867996 4.791890 5.393705 1.361642 37 H 6.958080 6.152247 4.862693 5.326166 1.850490 36 37 36 O 0.000000 37 H 0.966504 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.987373 -0.971690 -0.487659 2 8 0 -6.257222 -0.122097 0.401214 3 6 0 -4.921887 0.065539 0.162870 4 6 0 -4.215068 -0.518842 -0.899369 5 6 0 -2.847847 -0.255649 -1.046578 6 6 0 -2.159552 0.582273 -0.159845 7 6 0 -0.674109 0.860040 -0.323177 8 6 0 0.177050 -0.374504 -0.090626 9 6 0 1.629937 -0.237277 -0.127570 10 6 0 2.313232 0.962829 0.219100 11 6 0 3.695253 1.029712 0.267167 12 6 0 4.459233 -0.113282 -0.035706 13 6 0 3.822351 -1.319659 -0.387325 14 6 0 2.440908 -1.368974 -0.429604 15 1 0 1.953483 -2.304584 -0.705992 16 1 0 4.420651 -2.195333 -0.626303 17 7 0 5.887691 -0.046979 0.005954 18 8 0 6.548853 -1.066330 -0.269366 19 8 0 6.435225 1.027800 0.317570 20 1 0 4.198567 1.956567 0.530635 21 1 0 1.743814 1.860942 0.450293 22 1 0 -0.161625 -1.209460 -0.719241 23 1 0 -0.402710 1.638333 0.407192 24 6 0 -2.887720 1.162893 0.890787 25 6 0 -4.249017 0.910785 1.058798 26 1 0 -4.806181 1.366843 1.876983 27 1 0 -2.382184 1.827088 1.593379 28 1 0 -2.315569 -0.712965 -1.880694 29 1 0 -4.709929 -1.173758 -1.612366 30 1 0 -8.015746 -0.977426 -0.115083 31 1 0 -6.970231 -0.578767 -1.514656 32 1 0 -6.586163 -1.995498 -0.476282 33 8 0 -0.392467 1.377189 -1.657481 34 1 0 -0.964852 2.142418 -1.806864 35 1 0 -0.100358 -0.778985 1.111480 36 8 0 -0.382317 -1.223509 2.367253 37 1 0 -1.303729 -0.966163 2.504741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0590622 0.0961689 0.0954981 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5534094066 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.52D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 0.003698 0.000408 0.000689 Ang= 0.43 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25282227. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 589. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2824 990. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2376. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2433 1128. Error on total polarization charges = 0.02728 SCF Done: E(RB3LYP) = -1012.24868093 A.U. after 16 cycles NFock= 16 Conv=0.54D-08 -V/T= 2.0062 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 -0.000009648 -0.000006540 -0.000018945 2 8 0.000032156 0.000006982 -0.000001841 3 6 -0.000018698 0.000007494 0.000061138 4 6 0.000082078 0.000003082 -0.000026068 5 6 -0.000048513 0.000058744 -0.000033644 6 6 0.000025681 0.000080785 0.000020569 7 6 -0.000015029 -0.000023054 -0.000132351 8 6 -0.000091619 0.000041456 0.000132018 9 6 0.000021142 0.000112435 -0.000157075 10 6 -0.000003719 -0.000028692 -0.000008171 11 6 -0.000007749 -0.000023108 0.000028628 12 6 0.000010234 0.000013464 -0.000012481 13 6 -0.000009139 0.000004928 0.000008811 14 6 -0.000025455 0.000026751 -0.000014494 15 1 -0.000002023 -0.000005993 0.000000426 16 1 -0.000000093 -0.000001145 -0.000003583 17 7 0.000005479 0.000004488 0.000001733 18 8 0.000004940 0.000012884 0.000014762 19 8 -0.000012636 -0.000007156 -0.000016414 20 1 0.000002289 -0.000003437 0.000003095 21 1 -0.000012604 0.000002120 0.000008480 22 1 0.000035472 -0.000110998 0.000058006 23 1 -0.000020925 0.000087422 0.000004216 24 6 -0.000029941 -0.000028402 -0.000041410 25 6 -0.000061348 -0.000030063 0.000020599 26 1 -0.000003555 -0.000003749 -0.000000930 27 1 0.000022588 0.000054437 0.000032119 28 1 0.000002777 -0.000002960 -0.000026982 29 1 0.000007180 0.000007121 0.000013250 30 1 0.000001452 0.000000887 0.000000169 31 1 0.000001372 -0.000000433 -0.000000277 32 1 -0.000008447 -0.000004850 -0.000001788 33 8 0.000049878 -0.000005632 0.000085736 34 1 -0.000025856 -0.000011255 -0.000023050 35 1 0.000214370 -0.000234443 -0.000070185 36 8 0.000021517 0.000082558 0.000057687 37 1 -0.000133608 -0.000076129 0.000038246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234443 RMS 0.000052763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279293 RMS 0.000051972 Search for a saddle point. Step number 105 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 104 105 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06008 0.00050 0.00140 0.00264 0.00382 Eigenvalues --- 0.00441 0.00547 0.00621 0.01365 0.01478 Eigenvalues --- 0.01704 0.01717 0.01790 0.01810 0.01840 Eigenvalues --- 0.01997 0.02050 0.02098 0.02154 0.02280 Eigenvalues --- 0.02314 0.02399 0.02482 0.02510 0.02751 Eigenvalues --- 0.02799 0.02814 0.02863 0.03217 0.04336 Eigenvalues --- 0.04348 0.05201 0.05425 0.06426 0.06674 Eigenvalues --- 0.07635 0.07820 0.08309 0.08406 0.09562 Eigenvalues --- 0.10785 0.10797 0.11082 0.11346 0.11404 Eigenvalues --- 0.11740 0.11758 0.12358 0.12456 0.12557 Eigenvalues --- 0.12848 0.15308 0.16098 0.17143 0.17317 Eigenvalues --- 0.17823 0.18082 0.18210 0.18419 0.18853 Eigenvalues --- 0.19433 0.19830 0.20997 0.21797 0.21935 Eigenvalues --- 0.22166 0.24268 0.25590 0.27991 0.29332 Eigenvalues --- 0.32082 0.32687 0.33000 0.33155 0.33927 Eigenvalues --- 0.34096 0.34296 0.34549 0.35491 0.35680 Eigenvalues --- 0.35740 0.35854 0.36105 0.36483 0.36523 Eigenvalues --- 0.36714 0.36786 0.37436 0.39421 0.40386 Eigenvalues --- 0.41149 0.41964 0.44203 0.44869 0.45263 Eigenvalues --- 0.45910 0.46428 0.49087 0.49881 0.50311 Eigenvalues --- 0.51797 0.52326 0.52372 0.52583 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D44 A30 1 0.82100 -0.52381 0.06805 0.05814 0.05428 D35 D38 D32 D33 D39 1 -0.05426 -0.05161 -0.05124 0.04940 0.04903 RFO step: Lambda0=5.198481795D-08 Lambda=-1.77702140D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01299651 RMS(Int)= 0.00037171 Iteration 2 RMS(Cart)= 0.00039521 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70239 0.00002 0.00000 0.00006 0.00006 2.70245 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07819 0.00000 0.00000 -0.00001 -0.00001 2.07818 R4 2.07808 0.00000 0.00000 0.00000 0.00000 2.07808 R5 2.58771 -0.00002 0.00000 -0.00005 -0.00005 2.58766 R6 2.65198 0.00004 0.00000 0.00006 0.00006 2.65204 R7 2.65228 -0.00002 0.00000 -0.00002 -0.00002 2.65226 R8 2.64577 -0.00006 0.00000 -0.00010 -0.00010 2.64567 R9 2.05465 -0.00002 0.00000 -0.00003 -0.00003 2.05462 R10 2.64707 -0.00001 0.00000 0.00003 0.00003 2.64710 R11 2.05990 0.00002 0.00000 0.00004 0.00004 2.05993 R12 2.87237 -0.00003 0.00000 -0.00018 -0.00018 2.87219 R13 2.65315 0.00004 0.00000 0.00009 0.00009 2.65324 R14 2.86756 0.00017 0.00000 0.00046 0.00046 2.86803 R15 2.08113 0.00005 0.00000 0.00019 0.00019 2.08132 R16 2.75611 -0.00006 0.00000 0.00018 0.00018 2.75629 R17 2.75866 -0.00002 0.00000 0.00008 0.00008 2.75874 R18 2.07613 0.00002 0.00000 0.00014 0.00014 2.07626 R19 2.45346 0.00012 0.00000 0.00227 0.00227 2.45573 R20 2.69067 -0.00004 0.00000 -0.00003 -0.00003 2.69064 R21 2.69220 -0.00003 0.00000 -0.00005 -0.00005 2.69216 R22 2.61627 -0.00001 0.00000 -0.00008 -0.00008 2.61620 R23 2.05650 0.00001 0.00000 0.00002 0.00002 2.05652 R24 2.66031 -0.00001 0.00000 0.00005 0.00005 2.66036 R25 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66217 0.00001 0.00000 0.00000 0.00000 2.66217 R27 2.70345 -0.00000 0.00000 -0.00008 -0.00008 2.70337 R28 2.61343 0.00001 0.00000 0.00002 0.00002 2.61346 R29 2.05440 0.00000 0.00000 0.00002 0.00002 2.05442 R30 2.06088 0.00001 0.00000 0.00001 0.00001 2.06089 R31 2.35422 -0.00001 0.00000 0.00001 0.00001 2.35423 R32 2.35424 -0.00002 0.00000 0.00000 0.00000 2.35425 R33 3.93280 0.00000 0.00000 -0.00047 -0.00047 3.93233 R34 2.63542 0.00005 0.00000 0.00006 0.00006 2.63548 R35 2.06176 0.00006 0.00000 0.00016 0.00016 2.06192 R36 2.05958 0.00000 0.00000 -0.00000 -0.00000 2.05958 R37 1.82778 0.00001 0.00000 0.00001 0.00001 1.82779 R38 2.57313 0.00010 0.00000 -0.00238 -0.00238 2.57074 R39 1.82643 0.00012 0.00000 0.00019 0.00019 1.82662 A1 1.84568 -0.00001 0.00000 -0.00004 -0.00004 1.84563 A2 1.93932 -0.00000 0.00000 -0.00004 -0.00004 1.93928 A3 1.93950 0.00001 0.00000 0.00007 0.00007 1.93956 A4 1.91201 -0.00000 0.00000 0.00003 0.00003 1.91204 A5 1.91199 -0.00000 0.00000 -0.00003 -0.00003 1.91196 A6 1.91412 -0.00000 0.00000 0.00002 0.00002 1.91413 A7 2.06135 0.00002 0.00000 0.00008 0.00008 2.06143 A8 2.17224 -0.00001 0.00000 -0.00005 -0.00005 2.17219 A9 2.02519 0.00001 0.00000 0.00004 0.00004 2.02523 A10 2.08574 0.00001 0.00000 0.00001 0.00001 2.08576 A11 2.08649 0.00003 0.00000 0.00008 0.00008 2.08657 A12 2.11525 -0.00002 0.00000 -0.00010 -0.00010 2.11515 A13 2.08144 -0.00001 0.00000 0.00002 0.00002 2.08146 A14 2.12436 -0.00001 0.00000 -0.00005 -0.00005 2.12431 A15 2.06967 -0.00000 0.00000 0.00011 0.00011 2.06978 A16 2.08912 0.00001 0.00000 -0.00006 -0.00006 2.08906 A17 2.11939 -0.00007 0.00000 -0.00041 -0.00041 2.11899 A18 2.05584 0.00000 0.00000 0.00001 0.00001 2.05585 A19 2.10795 0.00007 0.00000 0.00040 0.00040 2.10835 A20 1.96386 0.00022 0.00000 0.00141 0.00141 1.96528 A21 1.87415 -0.00006 0.00000 -0.00008 -0.00008 1.87407 A22 1.93032 -0.00007 0.00000 -0.00059 -0.00059 1.92973 A23 1.91250 -0.00001 0.00000 0.00040 0.00040 1.91290 A24 1.89691 -0.00010 0.00000 -0.00064 -0.00064 1.89627 A25 2.06905 -0.00028 0.00000 -0.00189 -0.00189 2.06716 A26 1.93660 0.00013 0.00000 0.00060 0.00059 1.93719 A27 1.84991 0.00024 0.00000 0.00527 0.00527 1.85518 A28 1.94310 0.00003 0.00000 -0.00045 -0.00045 1.94265 A29 1.83939 0.00003 0.00000 -0.00185 -0.00185 1.83754 A30 1.79994 -0.00013 0.00000 -0.00140 -0.00140 1.79853 A31 2.15398 -0.00003 0.00000 -0.00030 -0.00030 2.15368 A32 2.09120 0.00001 0.00000 0.00024 0.00024 2.09144 A33 2.03531 0.00002 0.00000 -0.00000 -0.00000 2.03531 A34 2.12730 0.00000 0.00000 0.00002 0.00002 2.12732 A35 2.09004 -0.00001 0.00000 -0.00012 -0.00012 2.08992 A36 2.06584 0.00001 0.00000 0.00010 0.00010 2.06594 A37 2.08867 0.00000 0.00000 0.00001 0.00001 2.08868 A38 2.10804 0.00000 0.00000 0.00004 0.00004 2.10808 A39 2.08646 -0.00001 0.00000 -0.00005 -0.00005 2.08641 A40 2.09859 -0.00001 0.00000 -0.00004 -0.00004 2.09855 A41 2.09206 -0.00002 0.00000 -0.00004 -0.00004 2.09202 A42 2.09251 0.00003 0.00000 0.00009 0.00009 2.09260 A43 2.08261 -0.00000 0.00000 0.00001 0.00001 2.08261 A44 2.08959 0.00000 0.00000 0.00000 0.00000 2.08959 A45 2.11098 -0.00000 0.00000 -0.00001 -0.00001 2.11097 A46 2.13389 -0.00001 0.00000 0.00000 0.00000 2.13389 A47 2.07237 0.00001 0.00000 0.00001 0.00001 2.07238 A48 2.07692 0.00000 0.00000 -0.00001 -0.00001 2.07691 A49 2.07780 0.00002 0.00000 0.00006 0.00006 2.07786 A50 2.07843 -0.00002 0.00000 -0.00002 -0.00002 2.07840 A51 2.12696 -0.00001 0.00000 -0.00004 -0.00004 2.12692 A52 2.11958 0.00000 0.00000 0.00002 0.00002 2.11960 A53 2.08672 -0.00001 0.00000 -0.00003 -0.00003 2.08669 A54 2.07688 0.00000 0.00000 0.00001 0.00001 2.07690 A55 2.09431 -0.00003 0.00000 -0.00007 -0.00007 2.09425 A56 2.07845 0.00001 0.00000 0.00003 0.00003 2.07848 A57 2.11041 0.00002 0.00000 0.00003 0.00003 2.11043 A58 1.88342 0.00001 0.00000 -0.00001 -0.00002 1.88340 A59 1.62185 0.00000 0.00000 0.00215 0.00215 1.62400 A60 1.81489 0.00013 0.00000 0.00524 0.00524 1.82013 A61 3.14678 -0.00014 0.00000 0.00362 0.00362 3.15040 A62 3.12570 0.00009 0.00000 0.00155 0.00155 3.12725 D1 -3.14142 0.00001 0.00000 0.00189 0.00189 -3.13953 D2 -1.06814 0.00000 0.00000 0.00188 0.00188 -1.06625 D3 1.06840 0.00001 0.00000 0.00192 0.00192 1.07032 D4 0.00162 -0.00000 0.00000 -0.00204 -0.00204 -0.00042 D5 3.13783 -0.00002 0.00000 -0.00219 -0.00219 3.13564 D6 3.14136 -0.00001 0.00000 -0.00025 -0.00025 3.14111 D7 -0.00009 -0.00001 0.00000 -0.00001 -0.00001 -0.00010 D8 0.00533 0.00000 0.00000 -0.00009 -0.00009 0.00523 D9 -3.13612 0.00001 0.00000 0.00015 0.00015 -3.13598 D10 -3.13806 0.00001 0.00000 0.00034 0.00034 -3.13772 D11 -0.00273 0.00000 0.00000 -0.00017 -0.00017 -0.00289 D12 -0.00156 0.00000 0.00000 0.00019 0.00019 -0.00137 D13 3.13377 -0.00001 0.00000 -0.00031 -0.00031 3.13346 D14 -0.00229 0.00000 0.00000 0.00026 0.00026 -0.00203 D15 -3.13522 0.00000 0.00000 0.00020 0.00020 -3.13502 D16 3.13916 0.00000 0.00000 0.00002 0.00002 3.13919 D17 0.00623 -0.00000 0.00000 -0.00004 -0.00004 0.00620 D18 3.13814 0.00000 0.00000 0.00061 0.00061 3.13875 D19 -0.00444 -0.00002 0.00000 -0.00050 -0.00050 -0.00495 D20 -0.01221 0.00000 0.00000 0.00067 0.00067 -0.01154 D21 3.12839 -0.00001 0.00000 -0.00044 -0.00044 3.12795 D22 -1.16135 0.00001 0.00000 -0.00548 -0.00548 -1.16683 D23 3.01597 -0.00008 0.00000 -0.00678 -0.00678 3.00919 D24 0.96375 -0.00002 0.00000 -0.00574 -0.00574 0.95800 D25 1.98126 0.00002 0.00000 -0.00433 -0.00433 1.97693 D26 -0.12460 -0.00006 0.00000 -0.00564 -0.00564 -0.13024 D27 -2.17683 0.00000 0.00000 -0.00460 -0.00460 -2.18143 D28 0.00831 0.00002 0.00000 0.00060 0.00060 0.00891 D29 -3.13255 0.00003 0.00000 0.00096 0.00096 -3.13158 D30 -3.13426 0.00000 0.00000 -0.00050 -0.00050 -3.13477 D31 0.00806 0.00001 0.00000 -0.00014 -0.00014 0.00792 D32 -3.07232 -0.00010 0.00000 -0.00849 -0.00849 -3.08081 D33 0.93005 -0.00000 0.00000 -0.00660 -0.00660 0.92345 D34 -1.01202 -0.00004 0.00000 -0.00799 -0.00799 -1.02002 D35 -0.98864 -0.00004 0.00000 -0.00742 -0.00742 -0.99606 D36 3.01373 0.00005 0.00000 -0.00552 -0.00552 3.00821 D37 1.07166 0.00002 0.00000 -0.00692 -0.00692 1.06474 D38 1.06691 -0.00009 0.00000 -0.00823 -0.00823 1.05868 D39 -1.21391 0.00001 0.00000 -0.00634 -0.00634 -1.22025 D40 3.12721 -0.00003 0.00000 -0.00773 -0.00773 3.11947 D41 0.93995 -0.00011 0.00000 -0.00606 -0.00606 0.93388 D42 3.10399 0.00005 0.00000 -0.00512 -0.00512 3.09888 D43 0.50302 0.00009 0.00000 0.00471 0.00471 0.50773 D44 -2.72017 0.00009 0.00000 0.00387 0.00387 -2.71630 D45 2.78090 0.00005 0.00000 0.00328 0.00328 2.78418 D46 -0.44229 0.00004 0.00000 0.00244 0.00244 -0.43985 D47 -1.56279 -0.00007 0.00000 0.00048 0.00048 -1.56231 D48 1.49720 -0.00008 0.00000 -0.00036 -0.00036 1.49684 D49 0.53484 0.00016 0.00000 0.07686 0.07687 0.61171 D50 2.74525 -0.00002 0.00000 0.07571 0.07570 2.82096 D51 -1.50218 -0.00000 0.00000 0.07383 0.07383 -1.42835 D52 3.05768 -0.00001 0.00000 -0.00097 -0.00097 3.05671 D53 -0.08914 -0.00000 0.00000 -0.00048 -0.00048 -0.08962 D54 -0.00473 -0.00000 0.00000 -0.00017 -0.00017 -0.00490 D55 3.13164 0.00001 0.00000 0.00032 0.00032 3.13196 D56 -3.06138 0.00001 0.00000 0.00084 0.00084 -3.06054 D57 0.08312 0.00001 0.00000 0.00067 0.00067 0.08379 D58 0.00403 -0.00000 0.00000 0.00004 0.00004 0.00408 D59 -3.13465 -0.00000 0.00000 -0.00012 -0.00012 -3.13477 D60 0.00233 0.00001 0.00000 0.00026 0.00026 0.00260 D61 3.13773 0.00000 0.00000 0.00039 0.00039 3.13812 D62 -3.13410 -0.00000 0.00000 -0.00021 -0.00021 -3.13432 D63 0.00129 -0.00001 0.00000 -0.00008 -0.00008 0.00121 D64 0.00099 -0.00001 0.00000 -0.00023 -0.00023 0.00076 D65 3.13598 -0.00001 0.00000 0.00004 0.00004 3.13602 D66 -3.13448 -0.00001 0.00000 -0.00037 -0.00037 -3.13484 D67 0.00051 -0.00000 0.00000 -0.00009 -0.00009 0.00042 D68 -0.00168 0.00000 0.00000 0.00012 0.00012 -0.00156 D69 3.13422 0.00000 0.00000 0.00004 0.00004 3.13427 D70 -3.13666 0.00000 0.00000 -0.00016 -0.00016 -3.13682 D71 -0.00076 0.00000 0.00000 -0.00023 -0.00023 -0.00099 D72 -3.13727 -0.00001 0.00000 -0.00119 -0.00119 -3.13847 D73 0.00541 -0.00001 0.00000 -0.00117 -0.00117 0.00424 D74 -0.00227 -0.00001 0.00000 -0.00092 -0.00092 -0.00318 D75 3.14042 -0.00001 0.00000 -0.00090 -0.00090 3.13952 D76 -0.00094 0.00000 0.00000 -0.00002 -0.00002 -0.00096 D77 3.13773 0.00000 0.00000 0.00015 0.00015 3.13788 D78 -3.13677 0.00000 0.00000 0.00005 0.00005 -3.13672 D79 0.00191 0.00000 0.00000 0.00022 0.00022 0.00212 D80 -2.12243 -0.00000 0.00000 0.00451 0.00451 -2.11792 D81 -0.00541 -0.00001 0.00000 -0.00046 -0.00046 -0.00587 D82 -3.14063 -0.00000 0.00000 0.00006 0.00006 -3.14057 D83 3.13545 -0.00002 0.00000 -0.00082 -0.00082 3.13463 D84 0.00024 -0.00001 0.00000 -0.00030 -0.00030 -0.00007 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.107870 0.001800 NO RMS Displacement 0.013105 0.001200 NO Predicted change in Energy=-9.022171D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.969625 -1.050342 -0.695504 2 8 0 -6.258623 -0.384910 0.351772 3 6 0 -4.929112 -0.118420 0.160867 4 6 0 -4.210140 -0.454475 -0.996576 5 6 0 -2.850562 -0.131734 -1.082990 6 6 0 -2.181722 0.523916 -0.041368 7 6 0 -0.704581 0.867725 -0.141063 8 6 0 0.181283 -0.364496 -0.157589 9 6 0 1.629309 -0.179590 -0.172591 10 6 0 2.281571 0.946903 0.404339 11 6 0 3.661490 1.043683 0.460089 12 6 0 4.454704 0.007294 -0.067748 13 6 0 3.848951 -1.122979 -0.650974 14 6 0 2.469110 -1.203731 -0.697406 15 1 0 2.005804 -2.079465 -1.153249 16 1 0 4.469532 -1.915248 -1.062180 17 7 0 5.880990 0.106206 -0.018464 18 8 0 6.568287 -0.818144 -0.493045 19 8 0 6.400659 1.113423 0.498752 20 1 0 4.140829 1.913653 0.901888 21 1 0 1.689030 1.763378 0.812488 22 1 0 -0.139265 -1.069299 -0.937120 23 1 0 -0.452669 1.492216 0.730492 24 6 0 -2.922014 0.858418 1.103790 25 6 0 -4.275956 0.542276 1.212877 26 1 0 -4.842665 0.806872 2.105442 27 1 0 -2.432037 1.378018 1.928702 28 1 0 -2.308787 -0.394487 -1.991668 29 1 0 -4.689913 -0.961740 -1.830021 30 1 0 -7.996954 -1.157146 -0.335531 31 1 0 -6.963538 -0.453981 -1.619468 32 1 0 -6.544028 -2.044720 -0.893908 33 8 0 -0.440295 1.648296 -1.344508 34 1 0 -1.037096 2.409443 -1.342396 35 1 0 -0.070338 -1.009206 0.942310 36 8 0 -0.319708 -1.700858 2.086890 37 1 0 -1.263402 -1.565611 2.246501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430074 0.000000 3 C 2.401155 1.369329 0.000000 4 C 2.839094 2.453398 1.403399 0.000000 5 C 4.238003 3.706416 2.422339 1.400030 0.000000 6 C 5.082341 4.195431 2.828718 2.446252 1.400785 7 C 6.575497 5.714837 4.348598 3.843054 2.547819 8 C 7.203834 6.460050 5.126217 4.471755 3.178463 9 C 8.658713 7.908007 6.567178 5.903701 4.571692 10 C 9.528025 8.643575 7.293020 6.787395 5.451091 11 C 10.896831 10.023036 8.674010 8.144256 6.794815 12 C 11.490342 10.728709 9.387442 8.726711 7.376785 13 C 10.818911 10.183972 8.872576 8.094152 6.786212 14 C 9.439982 8.828622 7.526501 6.727799 5.440291 15 H 9.045825 8.569559 7.325684 6.426749 5.232865 16 H 11.477667 10.928609 9.646707 8.801982 7.534264 17 N 12.920305 12.155183 10.813922 10.153914 8.799422 18 O 13.541416 12.861999 11.537217 10.796309 9.462236 19 O 13.596787 12.748490 11.401548 10.829744 9.467703 20 H 11.609440 10.664643 9.324283 8.885431 7.550026 21 H 9.228400 8.245762 6.911264 6.556813 5.271829 22 H 6.834658 6.290959 5.005235 4.117471 2.872531 23 H 7.139242 6.113602 4.791363 4.570663 3.416990 24 C 4.823274 3.639279 2.423171 2.791862 2.401565 25 C 3.665269 2.352051 1.403515 2.424773 2.785147 26 H 3.977248 2.549636 2.155228 3.407873 3.874991 27 H 5.776945 4.498598 3.405870 3.882902 3.394820 28 H 4.881967 4.592712 3.402311 2.146847 1.090071 29 H 2.547953 2.748419 2.175326 1.087259 2.151785 30 H 1.093798 2.022506 3.276740 3.907773 5.300521 31 H 1.099724 2.094628 2.724167 2.822976 4.160316 32 H 1.099675 2.094790 2.726012 2.826031 4.163768 33 O 7.094787 6.392514 5.053406 4.330639 3.007704 34 H 6.898078 6.159785 4.878286 4.288336 3.132655 35 H 7.091142 6.247667 5.001184 4.604885 3.549851 36 O 7.237837 6.325588 5.240256 5.118271 4.349198 37 H 6.440642 5.471406 4.458885 4.520557 3.957347 6 7 8 9 10 6 C 0.000000 7 C 1.519898 0.000000 8 C 2.527168 1.517695 0.000000 9 C 3.877641 2.558302 1.459862 0.000000 10 C 4.505392 3.036583 2.539043 1.423826 0.000000 11 C 5.887677 4.410773 3.804778 2.454880 1.384432 12 C 6.656557 5.231055 4.290505 2.833509 2.414175 13 C 6.281155 4.995755 3.777634 2.458789 2.802638 14 C 5.004537 3.830505 2.495971 1.424627 2.423683 15 H 5.054626 4.129968 2.694686 2.170936 3.414825 16 H 7.157567 5.946835 4.648892 3.445395 3.889699 17 N 8.073558 6.630587 5.720802 4.264062 3.720397 18 O 8.863848 7.473998 6.411875 4.990385 4.721930 19 O 8.619542 7.138218 6.426170 4.988823 4.123533 20 H 6.541846 5.065541 4.689398 3.441497 2.153834 21 H 4.153079 2.727788 2.782480 2.179236 1.088265 22 H 2.740864 2.169182 1.098711 2.122249 3.424183 23 H 2.126734 1.101389 2.153593 2.818710 2.807100 24 C 1.404033 2.542982 3.566097 4.839540 5.251129 25 C 2.441164 3.833248 4.750515 6.108418 6.619563 26 H 3.430666 4.708952 5.633246 6.931738 7.325851 27 H 2.161787 2.743798 3.770729 4.830745 4.972689 28 H 2.159462 2.755248 3.092764 4.343250 5.348977 29 H 3.420157 4.699191 5.184812 6.579620 7.565505 30 H 6.060481 7.570775 8.218486 9.677144 10.517724 31 H 5.129566 6.565602 7.293392 8.718129 9.567148 32 H 5.133657 6.568733 6.971020 8.414419 9.408850 33 O 2.448463 1.458566 2.417947 2.999636 3.310433 34 H 2.560869 1.982589 3.253145 3.896313 4.025376 35 H 2.788554 2.258060 1.299516 2.195465 3.106003 36 O 3.598084 3.421919 2.659802 3.349355 4.075325 37 H 3.231684 3.454543 3.051137 4.017566 4.719441 11 12 13 14 15 11 C 0.000000 12 C 1.407801 0.000000 13 C 2.442136 1.408760 0.000000 14 C 2.795073 2.409488 1.382981 0.000000 15 H 3.885641 3.395583 2.136431 1.090576 0.000000 16 H 3.424253 2.164551 1.087153 2.154299 2.470874 17 N 2.456432 1.430561 2.457671 3.717233 4.591510 18 O 3.581108 2.308561 2.740922 4.122340 4.779440 19 O 2.740329 2.308935 3.582538 4.717740 5.677886 20 H 1.087106 2.161693 3.423113 3.882070 4.972616 21 H 2.129024 3.392285 3.890762 3.419362 4.328037 22 H 4.567562 4.797855 3.998829 2.622815 2.380855 23 H 4.147361 5.188882 5.220309 4.224194 4.727523 24 C 6.617492 7.517505 7.269876 6.046568 6.165125 25 C 7.988814 8.840285 8.500655 7.224517 7.206427 26 H 8.665097 9.581396 9.320211 8.084586 8.114895 27 H 6.276915 7.300130 7.236057 6.130506 6.414595 28 H 6.612386 7.043274 6.343965 5.015804 4.707206 29 H 8.888884 9.363154 8.621389 7.252103 6.822019 30 H 11.891004 12.508854 11.850154 10.472422 10.078418 31 H 10.929720 11.532427 10.876372 9.507217 9.127357 32 H 10.748216 11.218976 10.436601 9.054421 8.553835 33 O 4.521810 5.318272 5.153502 4.125220 4.462755 34 H 5.214495 6.128207 6.068733 5.075876 5.426353 35 H 4.286424 4.746524 4.232295 3.029077 3.138023 36 O 5.101855 5.509561 5.020713 3.972021 4.006227 37 H 5.852712 6.366044 5.892999 4.767514 4.744476 16 17 18 19 20 16 H 0.000000 17 N 2.677280 0.000000 18 O 2.435636 1.245803 0.000000 19 O 3.916453 1.245815 2.177776 0.000000 20 H 4.315795 2.672466 3.911662 2.430991 0.000000 21 H 4.977736 4.583582 5.672373 4.766583 2.458026 22 H 4.687461 6.202356 6.726926 7.042486 5.531650 23 H 6.249204 6.526653 7.491904 6.867699 4.615973 24 C 8.186550 8.906074 9.768651 9.345765 7.144091 25 C 9.364768 10.240601 11.061578 10.715703 8.533444 26 H 10.205919 10.954391 11.815355 11.361679 9.131082 27 H 8.211128 8.632229 9.575688 8.951607 6.674115 28 H 7.008728 8.438997 9.012646 9.183160 7.436243 29 H 9.240898 10.778044 11.338218 11.520862 9.680559 30 H 12.510637 13.938936 14.570037 14.599410 12.581208 31 H 11.539540 12.956038 13.583509 13.621504 11.630559 32 H 11.015607 12.640172 13.175658 13.396951 11.535154 33 O 6.073299 6.640412 7.478538 7.105093 5.109149 34 H 7.007455 7.410642 8.305454 7.771080 5.665115 35 H 5.044731 6.130704 6.794710 6.824668 5.126272 36 O 5.735802 6.793133 7.408085 7.456922 5.862193 37 H 6.628435 7.679022 8.330616 8.304798 6.566504 21 22 23 24 25 21 H 0.000000 22 H 3.798401 0.000000 23 H 2.160354 3.072541 0.000000 24 C 4.708029 3.952859 2.576571 0.000000 25 C 6.101841 4.932734 3.968956 1.394634 0.000000 26 H 6.726788 5.907551 4.651048 2.166763 1.089882 27 H 4.286914 4.411246 2.316602 1.091119 2.147303 28 H 5.338746 2.504848 3.796706 3.395243 3.875098 29 H 7.422940 4.638667 5.525610 3.878877 3.419452 30 H 10.181636 7.881174 8.066707 5.647049 4.373949 31 H 9.257323 6.885849 7.190370 5.047023 4.029616 32 H 9.230203 6.478757 7.228641 5.053513 4.034258 33 O 3.033134 2.764400 2.080899 3.574493 4.740864 34 H 3.534500 3.615521 2.340881 3.455780 4.528349 35 H 3.286252 1.881653 2.539322 3.412646 4.490827 36 O 4.202387 3.094522 3.471775 3.779998 4.631139 37 H 4.674977 3.412543 3.507973 3.151618 3.819299 26 27 28 29 30 26 H 0.000000 27 H 2.483661 0.000000 28 H 4.964887 4.304214 0.000000 29 H 4.317314 4.969957 2.453094 0.000000 30 H 4.445814 6.520898 5.973248 3.634310 0.000000 31 H 4.467977 6.039887 4.669988 2.339129 1.791894 32 H 4.474630 6.049027 4.676069 2.342413 1.791806 33 O 5.656059 3.841092 2.843068 5.010715 8.123524 34 H 5.379421 3.702671 3.146549 4.994570 7.885047 35 H 5.236995 3.499918 3.741224 5.387815 8.030318 36 O 5.171672 3.737169 4.722042 5.914997 8.068697 37 H 4.296474 3.183025 4.519561 5.359447 7.223189 31 32 33 34 35 31 H 0.000000 32 H 1.798021 0.000000 33 O 6.859145 7.148214 0.000000 34 H 6.587768 7.096972 0.967223 0.000000 35 H 7.374767 6.808278 3.525439 4.223939 0.000000 36 O 7.709234 6.909816 4.796444 5.400854 1.360380 37 H 6.976603 6.162526 4.888972 5.360265 1.853079 36 37 36 O 0.000000 37 H 0.966606 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990700 -0.961121 -0.508480 2 8 0 -6.261358 -0.122263 0.391236 3 6 0 -4.925024 0.065272 0.158637 4 6 0 -4.215851 -0.511265 -0.906354 5 6 0 -2.847885 -0.248864 -1.047405 6 6 0 -2.160961 0.580440 -0.151531 7 6 0 -0.674897 0.857685 -0.309129 8 6 0 0.176547 -0.377309 -0.078415 9 6 0 1.629130 -0.238356 -0.121884 10 6 0 2.312411 0.961471 0.225713 11 6 0 3.694490 1.029818 0.268584 12 6 0 4.458634 -0.111294 -0.041015 13 6 0 3.821738 -1.317326 -0.393799 14 6 0 2.440183 -1.368134 -0.430684 15 1 0 1.952744 -2.303508 -0.707873 16 1 0 4.420090 -2.191550 -0.637949 17 7 0 5.887119 -0.043388 -0.004661 18 8 0 6.548495 -1.061340 -0.284628 19 8 0 6.434547 1.031393 0.307145 20 1 0 4.197793 1.956345 0.533220 21 1 0 1.742758 1.858056 0.462254 22 1 0 -0.163525 -1.212696 -0.705827 23 1 0 -0.405637 1.634323 0.423941 24 6 0 -2.891492 1.153617 0.901609 25 6 0 -4.253637 0.901990 1.063622 26 1 0 -4.812634 1.352260 1.883758 27 1 0 -2.387168 1.811813 1.610818 28 1 0 -2.313764 -0.699818 -1.883831 29 1 0 -4.709635 -1.159328 -1.626301 30 1 0 -8.020518 -0.967101 -0.139928 31 1 0 -6.968306 -0.558526 -1.531617 32 1 0 -6.592805 -1.986282 -0.505269 33 8 0 -0.389364 1.378842 -1.641151 34 1 0 -0.964886 2.141456 -1.791861 35 1 0 -0.092588 -0.786020 1.125439 36 8 0 -0.360763 -1.232012 2.382342 37 1 0 -1.300325 -1.042438 2.507294 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0582426 0.0961148 0.0954753 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.3058727460 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.56D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.002741 -0.000114 -0.000081 Ang= -0.31 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 241. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 665 71. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1837. Iteration 1 A^-1*A deviation from orthogonality is 3.17D-15 for 2376 1628. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24868890 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0062 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 0.000002357 -0.000003738 0.000003001 2 8 -0.000008539 0.000002054 -0.000005107 3 6 0.000008211 -0.000009166 0.000018418 4 6 0.000006014 -0.000000238 -0.000011014 5 6 -0.000007543 -0.000010722 0.000004364 6 6 0.000018989 0.000025400 0.000025775 7 6 -0.000021350 0.000015052 -0.000010822 8 6 0.000029875 0.000028653 -0.000002551 9 6 -0.000027159 -0.000015978 -0.000038197 10 6 0.000008141 0.000006552 0.000018981 11 6 -0.000011127 0.000001172 0.000007390 12 6 0.000017208 0.000002370 -0.000001605 13 6 -0.000003934 -0.000000618 -0.000004905 14 6 0.000009146 -0.000000642 -0.000006640 15 1 -0.000000427 0.000000770 -0.000004417 16 1 -0.000001427 0.000002640 -0.000000731 17 7 -0.000023495 0.000000382 -0.000001368 18 8 0.000013142 -0.000005394 0.000000102 19 8 0.000003805 0.000009959 -0.000000574 20 1 -0.000000400 0.000000064 0.000001949 21 1 -0.000001264 -0.000003505 0.000001664 22 1 -0.000003894 -0.000006395 0.000012614 23 1 0.000001175 0.000004664 0.000001363 24 6 0.000019851 -0.000020311 0.000001831 25 6 -0.000004551 0.000004156 -0.000007166 26 1 -0.000001434 -0.000001464 0.000001472 27 1 0.000001141 -0.000007998 -0.000008381 28 1 0.000000388 0.000001779 -0.000009831 29 1 0.000002221 0.000001337 0.000001678 30 1 0.000000461 -0.000002006 -0.000000198 31 1 -0.000000925 0.000000714 -0.000001994 32 1 -0.000000282 -0.000002283 -0.000003578 33 8 0.000022202 -0.000015540 0.000021657 34 1 -0.000004873 -0.000004193 0.000001175 35 1 -0.000027735 0.000003044 0.000033790 36 8 -0.000012433 -0.000019029 0.000010741 37 1 -0.000001534 0.000018459 -0.000048886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048886 RMS 0.000012594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138187 RMS 0.000019983 Search for a saddle point. Step number 106 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 104 105 106 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05996 0.00010 0.00081 0.00226 0.00382 Eigenvalues --- 0.00440 0.00620 0.00645 0.01365 0.01481 Eigenvalues --- 0.01704 0.01717 0.01786 0.01807 0.01838 Eigenvalues --- 0.01997 0.02044 0.02098 0.02154 0.02285 Eigenvalues --- 0.02319 0.02395 0.02491 0.02507 0.02755 Eigenvalues --- 0.02799 0.02814 0.02864 0.03216 0.04023 Eigenvalues --- 0.04330 0.05138 0.05435 0.06387 0.06556 Eigenvalues --- 0.07638 0.07797 0.08309 0.08406 0.09462 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11392 Eigenvalues --- 0.11738 0.11749 0.12333 0.12454 0.12556 Eigenvalues --- 0.12815 0.15298 0.16074 0.17130 0.17317 Eigenvalues --- 0.17815 0.18082 0.18209 0.18419 0.18852 Eigenvalues --- 0.19432 0.19826 0.21006 0.21793 0.21925 Eigenvalues --- 0.22162 0.24233 0.25590 0.27992 0.29330 Eigenvalues --- 0.32080 0.32686 0.33001 0.33155 0.33933 Eigenvalues --- 0.34099 0.34295 0.34549 0.35491 0.35680 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36524 Eigenvalues --- 0.36713 0.36786 0.37436 0.39419 0.40382 Eigenvalues --- 0.41150 0.41963 0.44203 0.44869 0.45257 Eigenvalues --- 0.45909 0.46428 0.49086 0.49882 0.50292 Eigenvalues --- 0.51798 0.52326 0.52371 0.52582 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D35 1 0.82106 -0.52458 0.06199 0.05516 -0.05315 D44 D33 D39 D38 D32 1 0.05280 0.05122 0.05078 -0.05057 -0.05012 RFO step: Lambda0=2.174468250D-08 Lambda=-1.68567811D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00563902 RMS(Int)= 0.00001298 Iteration 2 RMS(Cart)= 0.00001904 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70245 0.00000 0.00000 -0.00001 -0.00001 2.70244 R2 2.06698 0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R4 2.07808 0.00000 0.00000 0.00002 0.00002 2.07810 R5 2.58766 0.00001 0.00000 0.00003 0.00003 2.58769 R6 2.65204 0.00001 0.00000 -0.00000 -0.00000 2.65204 R7 2.65226 -0.00000 0.00000 -0.00000 -0.00000 2.65226 R8 2.64567 -0.00000 0.00000 0.00001 0.00001 2.64568 R9 2.05462 -0.00000 0.00000 -0.00001 -0.00001 2.05461 R10 2.64710 0.00001 0.00000 0.00003 0.00003 2.64713 R11 2.05993 0.00001 0.00000 0.00003 0.00003 2.05996 R12 2.87219 -0.00003 0.00000 -0.00009 -0.00009 2.87210 R13 2.65324 -0.00002 0.00000 -0.00006 -0.00006 2.65318 R14 2.86803 -0.00003 0.00000 -0.00001 -0.00001 2.86801 R15 2.08132 0.00001 0.00000 -0.00001 -0.00001 2.08132 R16 2.75629 -0.00001 0.00000 -0.00016 -0.00016 2.75613 R17 2.75874 -0.00002 0.00000 -0.00002 -0.00002 2.75871 R18 2.07626 -0.00000 0.00000 0.00004 0.00004 2.07630 R19 2.45573 0.00000 0.00000 -0.00059 -0.00059 2.45514 R20 2.69064 0.00001 0.00000 0.00002 0.00002 2.69066 R21 2.69216 0.00001 0.00000 0.00005 0.00005 2.69220 R22 2.61620 -0.00001 0.00000 -0.00001 -0.00001 2.61619 R23 2.05652 -0.00000 0.00000 -0.00002 -0.00002 2.05651 R24 2.66036 0.00001 0.00000 -0.00000 -0.00000 2.66036 R25 2.05433 0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66217 0.00001 0.00000 0.00003 0.00003 2.66220 R27 2.70337 -0.00001 0.00000 -0.00004 -0.00004 2.70332 R28 2.61346 0.00000 0.00000 -0.00001 -0.00001 2.61345 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06089 0.00000 0.00000 0.00001 0.00001 2.06090 R31 2.35423 0.00001 0.00000 0.00002 0.00002 2.35425 R32 2.35425 0.00001 0.00000 0.00001 0.00001 2.35426 R33 3.93233 -0.00001 0.00000 -0.00003 -0.00003 3.93229 R34 2.63548 0.00000 0.00000 -0.00001 -0.00001 2.63547 R35 2.06192 -0.00001 0.00000 -0.00004 -0.00004 2.06188 R36 2.05958 0.00000 0.00000 0.00001 0.00001 2.05959 R37 1.82779 -0.00000 0.00000 0.00001 0.00001 1.82780 R38 2.57074 -0.00003 0.00000 0.00082 0.00082 2.57156 R39 1.82662 -0.00000 0.00000 0.00001 0.00001 1.82663 A1 1.84563 -0.00000 0.00000 -0.00002 -0.00002 1.84562 A2 1.93928 0.00000 0.00000 0.00002 0.00002 1.93929 A3 1.93956 0.00000 0.00000 0.00004 0.00004 1.93960 A4 1.91204 0.00000 0.00000 -0.00000 -0.00000 1.91203 A5 1.91196 -0.00000 0.00000 -0.00002 -0.00002 1.91194 A6 1.91413 -0.00000 0.00000 -0.00001 -0.00001 1.91412 A7 2.06143 0.00001 0.00000 0.00003 0.00003 2.06146 A8 2.17219 0.00000 0.00000 -0.00000 -0.00000 2.17218 A9 2.02523 0.00000 0.00000 0.00001 0.00001 2.02524 A10 2.08576 -0.00000 0.00000 -0.00001 -0.00001 2.08575 A11 2.08657 -0.00000 0.00000 0.00001 0.00001 2.08658 A12 2.11515 0.00000 0.00000 -0.00001 -0.00001 2.11514 A13 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A14 2.12431 -0.00000 0.00000 -0.00001 -0.00001 2.12430 A15 2.06978 -0.00000 0.00000 -0.00007 -0.00007 2.06971 A16 2.08906 0.00001 0.00000 0.00008 0.00008 2.08914 A17 2.11899 0.00001 0.00000 0.00012 0.00012 2.11911 A18 2.05585 0.00000 0.00000 -0.00002 -0.00002 2.05583 A19 2.10835 -0.00002 0.00000 -0.00010 -0.00010 2.10825 A20 1.96528 -0.00008 0.00000 -0.00017 -0.00017 1.96511 A21 1.87407 0.00001 0.00000 0.00009 0.00009 1.87416 A22 1.92973 0.00006 0.00000 0.00030 0.00030 1.93002 A23 1.91290 0.00003 0.00000 0.00007 0.00007 1.91296 A24 1.89627 0.00000 0.00000 -0.00035 -0.00035 1.89592 A25 2.06716 0.00000 0.00000 -0.00009 -0.00009 2.06707 A26 1.93719 0.00002 0.00000 -0.00048 -0.00049 1.93671 A27 1.85518 -0.00007 0.00000 0.00014 0.00014 1.85532 A28 1.94265 -0.00002 0.00000 -0.00030 -0.00030 1.94235 A29 1.83754 0.00008 0.00000 0.00182 0.00182 1.83936 A30 1.79853 -0.00001 0.00000 -0.00103 -0.00103 1.79750 A31 2.15368 -0.00002 0.00000 0.00010 0.00010 2.15379 A32 2.09144 0.00003 0.00000 -0.00003 -0.00003 2.09142 A33 2.03531 -0.00000 0.00000 -0.00004 -0.00004 2.03526 A34 2.12732 0.00000 0.00000 0.00002 0.00002 2.12734 A35 2.08992 -0.00000 0.00000 0.00003 0.00003 2.08994 A36 2.06594 0.00000 0.00000 -0.00005 -0.00005 2.06589 A37 2.08868 0.00000 0.00000 0.00002 0.00002 2.08870 A38 2.10808 -0.00000 0.00000 0.00000 0.00000 2.10808 A39 2.08641 -0.00000 0.00000 -0.00003 -0.00003 2.08638 A40 2.09855 -0.00000 0.00000 -0.00003 -0.00003 2.09853 A41 2.09202 -0.00001 0.00000 -0.00005 -0.00005 2.09197 A42 2.09260 0.00001 0.00000 0.00007 0.00007 2.09267 A43 2.08261 0.00000 0.00000 0.00001 0.00001 2.08262 A44 2.08959 -0.00000 0.00000 0.00001 0.00001 2.08960 A45 2.11097 -0.00000 0.00000 -0.00002 -0.00002 2.11095 A46 2.13389 -0.00000 0.00000 0.00002 0.00002 2.13391 A47 2.07238 0.00000 0.00000 -0.00002 -0.00002 2.07236 A48 2.07691 0.00000 0.00000 -0.00000 -0.00000 2.07691 A49 2.07786 0.00001 0.00000 0.00006 0.00006 2.07793 A50 2.07840 -0.00001 0.00000 -0.00004 -0.00004 2.07837 A51 2.12692 -0.00001 0.00000 -0.00002 -0.00002 2.12689 A52 2.11960 0.00000 0.00000 0.00004 0.00004 2.11964 A53 2.08669 -0.00001 0.00000 -0.00008 -0.00008 2.08661 A54 2.07690 0.00000 0.00000 0.00004 0.00004 2.07694 A55 2.09425 -0.00000 0.00000 -0.00001 -0.00001 2.09423 A56 2.07848 0.00000 0.00000 0.00000 0.00000 2.07848 A57 2.11043 0.00000 0.00000 0.00001 0.00001 2.11045 A58 1.88340 -0.00000 0.00000 0.00014 0.00014 1.88354 A59 1.62400 -0.00000 0.00000 0.00079 0.00079 1.62479 A60 1.82013 -0.00009 0.00000 -0.00330 -0.00330 1.81682 A61 3.15040 -0.00014 0.00000 -0.00308 -0.00308 3.14732 A62 3.12725 -0.00000 0.00000 -0.00029 -0.00029 3.12696 D1 -3.13953 -0.00000 0.00000 0.00140 0.00140 -3.13813 D2 -1.06625 -0.00000 0.00000 0.00140 0.00140 -1.06486 D3 1.07032 0.00000 0.00000 0.00142 0.00142 1.07174 D4 -0.00042 0.00001 0.00000 -0.00119 -0.00119 -0.00161 D5 3.13564 0.00001 0.00000 -0.00109 -0.00109 3.13455 D6 3.14111 0.00000 0.00000 0.00020 0.00020 3.14131 D7 -0.00010 0.00000 0.00000 -0.00002 -0.00002 -0.00012 D8 0.00523 0.00000 0.00000 0.00010 0.00010 0.00533 D9 -3.13598 0.00000 0.00000 -0.00012 -0.00012 -3.13610 D10 -3.13772 -0.00001 0.00000 -0.00042 -0.00042 -3.13814 D11 -0.00289 -0.00000 0.00000 -0.00020 -0.00020 -0.00310 D12 -0.00137 -0.00001 0.00000 -0.00033 -0.00033 -0.00170 D13 3.13346 -0.00000 0.00000 -0.00011 -0.00011 3.13335 D14 -0.00203 0.00000 0.00000 0.00010 0.00010 -0.00194 D15 -3.13502 -0.00000 0.00000 -0.00003 -0.00003 -3.13505 D16 3.13919 0.00001 0.00000 0.00031 0.00031 3.13950 D17 0.00620 -0.00000 0.00000 0.00019 0.00019 0.00638 D18 3.13875 -0.00002 0.00000 -0.00116 -0.00116 3.13759 D19 -0.00495 -0.00000 0.00000 -0.00006 -0.00006 -0.00500 D20 -0.01154 -0.00001 0.00000 -0.00103 -0.00104 -0.01258 D21 3.12795 0.00000 0.00000 0.00007 0.00007 3.12802 D22 -1.16683 0.00001 0.00000 0.00005 0.00005 -1.16678 D23 3.00919 0.00002 0.00000 0.00000 0.00000 3.00920 D24 0.95800 -0.00000 0.00000 -0.00031 -0.00031 0.95769 D25 1.97693 -0.00001 0.00000 -0.00109 -0.00109 1.97584 D26 -0.13024 0.00000 0.00000 -0.00114 -0.00114 -0.13137 D27 -2.18143 -0.00002 0.00000 -0.00145 -0.00145 -2.18287 D28 0.00891 -0.00000 0.00000 -0.00018 -0.00018 0.00873 D29 -3.13158 -0.00000 0.00000 -0.00028 -0.00028 -3.13187 D30 -3.13477 0.00002 0.00000 0.00092 0.00092 -3.13385 D31 0.00792 0.00001 0.00000 0.00082 0.00082 0.00874 D32 -3.08081 0.00001 0.00000 0.00334 0.00334 -3.07747 D33 0.92345 0.00001 0.00000 0.00439 0.00439 0.92784 D34 -1.02002 0.00006 0.00000 0.00575 0.00575 -1.01427 D35 -0.99606 -0.00002 0.00000 0.00340 0.00340 -0.99266 D36 3.00821 -0.00001 0.00000 0.00444 0.00444 3.01265 D37 1.06474 0.00003 0.00000 0.00580 0.00580 1.07054 D38 1.05868 -0.00001 0.00000 0.00333 0.00333 1.06201 D39 -1.22025 -0.00001 0.00000 0.00437 0.00437 -1.21587 D40 3.11947 0.00003 0.00000 0.00573 0.00573 3.12520 D41 0.93388 0.00003 0.00000 -0.00121 -0.00121 0.93268 D42 3.09888 -0.00003 0.00000 -0.00146 -0.00146 3.09742 D43 0.50773 -0.00001 0.00000 -0.00163 -0.00163 0.50610 D44 -2.71630 -0.00001 0.00000 -0.00112 -0.00112 -2.71743 D45 2.78418 0.00000 0.00000 -0.00276 -0.00276 2.78142 D46 -0.43985 0.00001 0.00000 -0.00225 -0.00225 -0.44211 D47 -1.56231 0.00002 0.00000 -0.00315 -0.00315 -1.56546 D48 1.49684 0.00003 0.00000 -0.00264 -0.00264 1.49420 D49 0.61171 -0.00002 0.00000 0.00740 0.00741 0.61911 D50 2.82096 0.00001 0.00000 0.00888 0.00888 2.82984 D51 -1.42835 0.00003 0.00000 0.00908 0.00908 -1.41928 D52 3.05671 0.00001 0.00000 0.00086 0.00086 3.05757 D53 -0.08962 0.00000 0.00000 0.00049 0.00049 -0.08913 D54 -0.00490 0.00000 0.00000 0.00037 0.00037 -0.00453 D55 3.13196 0.00000 0.00000 0.00000 0.00000 3.13196 D56 -3.06054 -0.00001 0.00000 -0.00078 -0.00078 -3.06132 D57 0.08379 -0.00000 0.00000 -0.00065 -0.00065 0.08315 D58 0.00408 -0.00000 0.00000 -0.00030 -0.00030 0.00378 D59 -3.13477 0.00000 0.00000 -0.00017 -0.00017 -3.13494 D60 0.00260 -0.00000 0.00000 -0.00016 -0.00016 0.00244 D61 3.13812 -0.00000 0.00000 -0.00040 -0.00040 3.13773 D62 -3.13432 0.00000 0.00000 0.00021 0.00021 -3.13411 D63 0.00121 0.00000 0.00000 -0.00003 -0.00003 0.00117 D64 0.00076 -0.00000 0.00000 -0.00015 -0.00015 0.00061 D65 3.13602 -0.00000 0.00000 -0.00031 -0.00031 3.13572 D66 -3.13484 -0.00000 0.00000 0.00009 0.00009 -3.13475 D67 0.00042 -0.00000 0.00000 -0.00007 -0.00007 0.00035 D68 -0.00156 0.00000 0.00000 0.00022 0.00022 -0.00135 D69 3.13427 0.00000 0.00000 0.00022 0.00022 3.13448 D70 -3.13682 0.00000 0.00000 0.00038 0.00038 -3.13645 D71 -0.00099 0.00000 0.00000 0.00038 0.00038 -0.00062 D72 -3.13847 -0.00000 0.00000 0.00035 0.00035 -3.13812 D73 0.00424 -0.00001 0.00000 0.00028 0.00028 0.00451 D74 -0.00318 -0.00000 0.00000 0.00019 0.00019 -0.00299 D75 3.13952 -0.00001 0.00000 0.00012 0.00012 3.13964 D76 -0.00096 0.00000 0.00000 0.00001 0.00001 -0.00095 D77 3.13788 -0.00000 0.00000 -0.00012 -0.00012 3.13776 D78 -3.13672 0.00000 0.00000 0.00001 0.00001 -3.13671 D79 0.00212 -0.00000 0.00000 -0.00012 -0.00012 0.00201 D80 -2.11792 0.00001 0.00000 0.00123 0.00123 -2.11669 D81 -0.00587 0.00001 0.00000 0.00037 0.00037 -0.00550 D82 -3.14057 -0.00000 0.00000 0.00015 0.00015 -3.14042 D83 3.13463 0.00001 0.00000 0.00048 0.00048 3.13511 D84 -0.00007 0.00000 0.00000 0.00026 0.00026 0.00019 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.040834 0.001800 NO RMS Displacement 0.005644 0.001200 NO Predicted change in Energy=-8.319802D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.968905 -1.051222 -0.689475 2 8 0 -6.256367 -0.385885 0.356810 3 6 0 -4.927364 -0.118435 0.163598 4 6 0 -4.209986 -0.454643 -0.994788 5 6 0 -2.850749 -0.131075 -1.083511 6 6 0 -2.180671 0.525468 -0.043224 7 6 0 -0.703611 0.868908 -0.144631 8 6 0 0.181805 -0.363629 -0.160841 9 6 0 1.629896 -0.179128 -0.173086 10 6 0 2.281456 0.947484 0.404425 11 6 0 3.661299 1.044282 0.461891 12 6 0 4.455206 0.007714 -0.064550 13 6 0 3.850177 -1.122862 -0.647977 14 6 0 2.470401 -1.203592 -0.696211 15 1 0 2.007673 -2.079510 -1.152300 16 1 0 4.471266 -1.915382 -1.057929 17 7 0 5.881397 0.106901 -0.013785 18 8 0 6.569437 -0.817384 -0.487450 19 8 0 6.400292 1.114373 0.503727 20 1 0 4.140082 1.914511 0.903780 21 1 0 1.688448 1.764216 0.811357 22 1 0 -0.137373 -1.066715 -0.942511 23 1 0 -0.450679 1.494199 0.726050 24 6 0 -2.919384 0.860045 1.102895 25 6 0 -4.273012 0.543346 1.214180 26 1 0 -4.838514 0.808150 2.107454 27 1 0 -2.428320 1.380076 1.926860 28 1 0 -2.310285 -0.394028 -1.992929 29 1 0 -4.690691 -0.962839 -1.827118 30 1 0 -7.995835 -1.157545 -0.328218 31 1 0 -6.963721 -0.455040 -1.613563 32 1 0 -6.543980 -2.045825 -0.888235 33 8 0 -0.439845 1.647886 -1.349119 34 1 0 -1.037120 2.408670 -1.348238 35 1 0 -0.073990 -1.010867 0.936237 36 8 0 -0.331924 -1.705931 2.077361 37 1 0 -1.277993 -1.573552 2.224892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430069 0.000000 3 C 2.401191 1.369346 0.000000 4 C 2.839147 2.453410 1.403397 0.000000 5 C 4.238060 3.706439 2.422348 1.400034 0.000000 6 C 5.082399 4.195461 2.828729 2.446265 1.400803 7 C 6.575535 5.714809 4.348556 3.843074 2.547874 8 C 7.203117 6.458987 5.125328 4.471195 3.178330 9 C 8.658325 7.906749 6.566178 5.903840 4.572457 10 C 9.526838 8.641445 7.291177 6.786942 5.451309 11 C 10.895780 10.020804 8.672140 8.144066 6.795329 12 C 11.490091 10.727080 9.386190 8.727237 7.377975 13 C 10.819400 10.183073 8.872021 8.095247 6.787911 14 C 9.440539 8.828023 7.526205 6.728867 5.441960 15 H 9.047129 8.569722 7.326127 6.428397 5.235016 16 H 11.478678 10.928081 9.646522 8.803515 7.536332 17 N 12.920065 12.153415 10.812565 10.154493 8.800643 18 O 13.541869 12.860801 11.536413 10.797450 9.463942 19 O 13.595918 12.746113 11.399618 10.829837 9.468486 20 H 11.607912 10.661948 9.321980 8.884879 7.550196 21 H 9.226536 8.243157 6.908903 6.555686 5.271334 22 H 6.836235 6.292365 5.006668 4.118682 2.873623 23 H 7.139338 6.113678 4.791414 4.570739 3.417068 24 C 4.823293 3.639291 2.423156 2.791833 2.401541 25 C 3.665296 2.352074 1.403515 2.424767 2.785150 26 H 3.977266 2.549662 2.155233 3.407873 3.874998 27 H 5.776966 4.498624 3.405855 3.882854 3.394754 28 H 4.881971 4.592701 3.402302 2.146817 1.090086 29 H 2.548000 2.748411 2.175312 1.087251 2.151783 30 H 1.093799 2.022492 3.276759 3.907818 5.300568 31 H 1.099726 2.094636 2.723665 2.822399 4.159621 32 H 1.099683 2.094818 2.726652 2.826790 4.164656 33 O 7.095699 6.393618 5.054308 4.331298 3.007941 34 H 6.898615 6.160946 4.879129 4.288422 3.132033 35 H 7.084097 6.240843 4.994861 4.598337 3.544545 36 O 7.220357 6.308871 5.225007 5.103253 4.337714 37 H 6.415049 5.448348 4.436689 4.496096 3.936982 6 7 8 9 10 6 C 0.000000 7 C 1.519849 0.000000 8 C 2.526979 1.517687 0.000000 9 C 3.877337 2.558212 1.459849 0.000000 10 C 4.504338 3.036160 2.539110 1.423835 0.000000 11 C 5.886673 4.410336 3.804850 2.454898 1.384427 12 C 6.656078 5.230818 4.290585 2.833560 2.414186 13 C 6.281230 4.995748 3.777657 2.458822 2.802636 14 C 5.004849 3.830647 2.495963 1.424652 2.423681 15 H 5.055511 4.130331 2.694630 2.170951 3.414827 16 H 7.157907 5.946910 4.648890 3.445418 3.889698 17 N 8.072980 6.630243 5.720872 4.264089 3.720357 18 O 8.863688 7.473843 6.412052 4.990517 4.721968 19 O 8.618520 7.137652 6.426175 4.988778 4.123412 20 H 6.540502 5.064959 4.689487 3.441511 2.153830 21 H 4.151492 2.727167 2.782601 2.179253 1.088257 22 H 2.742049 2.168842 1.098732 2.122043 3.423736 23 H 2.126756 1.101385 2.153633 2.817315 2.804800 24 C 1.404004 2.542843 3.565358 4.837764 5.248261 25 C 2.441163 3.833142 4.749598 6.106619 6.616652 26 H 3.430663 4.708821 5.632213 6.929351 7.322137 27 H 2.161693 2.743536 3.769848 4.828044 4.968595 28 H 2.159542 2.755470 3.093216 4.345462 5.350799 29 H 3.420167 4.699241 5.184279 6.580262 7.565709 30 H 6.060519 7.570783 8.217793 9.676573 10.516208 31 H 5.128833 6.565026 7.292276 8.717875 9.566224 32 H 5.134594 6.569515 6.971016 8.414763 9.408464 33 O 2.448603 1.458482 2.417570 3.000810 3.312244 34 H 2.560706 1.982615 3.252896 3.897519 4.027386 35 H 2.785278 2.257931 1.299203 2.196728 3.109034 36 O 3.590806 3.421286 2.659933 3.353263 4.082779 37 H 3.219482 3.451111 3.047400 4.018773 4.726457 11 12 13 14 15 11 C 0.000000 12 C 1.407801 0.000000 13 C 2.442130 1.408775 0.000000 14 C 2.795062 2.409503 1.382977 0.000000 15 H 3.885636 3.395603 2.136431 1.090581 0.000000 16 H 3.424254 2.164568 1.087152 2.154285 2.470857 17 N 2.456378 1.430538 2.457716 3.717255 4.591552 18 O 3.581106 2.308594 2.741069 4.122479 4.779610 19 O 2.740210 2.308895 3.582559 4.717717 5.677888 20 H 1.087105 2.161676 3.423102 3.882057 4.972608 21 H 2.128983 3.392265 3.890752 3.419371 4.328058 22 H 4.567117 4.797602 3.998807 2.622954 2.381383 23 H 4.144945 5.186752 5.218652 4.222986 4.726848 24 C 6.614394 7.514916 7.268042 6.045259 6.164639 25 C 7.985622 8.837637 8.498828 7.223227 7.206012 26 H 8.660857 9.577657 9.317433 8.082566 8.113868 27 H 6.272348 7.296027 7.232843 6.128075 6.413111 28 H 6.614733 7.046411 6.347550 5.019147 4.710867 29 H 8.889535 9.364616 8.623364 7.253837 6.824252 30 H 11.889537 12.508228 11.850378 10.472805 10.079648 31 H 10.929159 11.532799 10.877442 9.508129 9.128942 32 H 10.747991 11.219517 10.437820 9.055678 8.555795 33 O 4.523657 5.319944 5.154894 4.126348 4.463469 34 H 5.216633 6.130097 6.070236 5.077035 5.427054 35 H 4.289641 4.748968 4.233363 3.029184 3.136448 36 O 5.110698 5.517333 5.025675 3.974679 4.005495 37 H 5.861555 6.372716 5.895306 4.766568 4.738884 16 17 18 19 20 16 H 0.000000 17 N 2.677375 0.000000 18 O 2.435851 1.245816 0.000000 19 O 3.916545 1.245822 2.177780 0.000000 20 H 4.315793 2.672370 3.911590 2.430806 0.000000 21 H 4.977725 4.583490 5.672355 4.766383 2.457974 22 H 4.687548 6.202056 6.726852 7.042004 5.531104 23 H 6.247669 6.524350 7.489862 6.865094 4.613387 24 C 8.184977 8.903255 9.766304 9.342379 7.140560 25 C 9.363237 10.237696 11.059196 10.712154 8.529747 26 H 10.203395 10.950247 11.811741 11.356781 9.126228 27 H 8.208123 8.627774 9.571695 8.946525 6.669049 28 H 7.012715 8.442251 9.016383 9.186007 7.438246 29 H 9.243400 10.779683 11.340474 11.522047 9.680883 30 H 12.511411 13.938267 14.570114 14.598022 12.579182 31 H 11.541241 12.956548 13.584763 13.621410 11.629540 32 H 11.017325 12.640763 13.176926 13.396962 11.534502 33 O 6.074592 6.641977 7.479977 7.106698 5.111005 34 H 7.008853 7.412475 8.307111 7.773036 5.667380 35 H 5.045215 6.133399 6.797017 6.827887 5.130038 36 O 5.739734 6.801809 7.415966 7.466804 5.872285 37 H 6.629309 7.687162 8.337310 8.315252 6.577800 21 22 23 24 25 21 H 0.000000 22 H 3.797874 0.000000 23 H 2.157789 3.072546 0.000000 24 C 4.704747 3.954197 2.576561 0.000000 25 C 6.098508 4.934281 3.968957 1.394629 0.000000 26 H 6.722735 5.909157 4.651025 2.166770 1.089886 27 H 4.282487 4.412314 2.316470 1.091098 2.147305 28 H 5.339654 2.505481 3.796891 3.395265 3.875115 29 H 7.422385 4.639615 5.525704 3.878841 3.419437 30 H 10.179424 7.882959 8.066759 5.647044 4.373950 31 H 9.255558 6.886471 7.189786 5.046310 4.028997 32 H 9.229187 6.481220 7.229522 5.054342 4.035004 33 O 3.034933 2.761499 2.080880 3.575078 4.741696 34 H 3.536650 3.612819 2.341546 3.456762 4.529505 35 H 3.289813 1.880646 2.541934 3.409450 4.486047 36 O 4.210296 3.092908 3.475770 3.772104 4.619146 37 H 4.683861 3.404459 3.513128 3.142521 3.804331 26 27 28 29 30 26 H 0.000000 27 H 2.483696 0.000000 28 H 4.964908 4.304198 0.000000 29 H 4.317304 4.969902 2.453033 0.000000 30 H 4.445799 6.520899 5.973249 3.634363 0.000000 31 H 4.467451 6.039214 4.669273 2.338831 1.791894 32 H 4.475258 6.049811 4.676853 2.342870 1.791800 33 O 5.656973 3.841588 2.842965 5.011393 8.124388 34 H 5.380898 3.704012 3.145106 4.994495 7.885559 35 H 5.232710 3.498687 3.736511 5.380740 8.023465 36 O 5.160510 3.733760 4.711928 5.898814 8.051278 37 H 4.285278 3.183707 4.499658 5.332754 7.198670 31 32 33 34 35 31 H 0.000000 32 H 1.798022 0.000000 33 O 6.859532 7.149572 0.000000 34 H 6.587550 7.097861 0.967229 0.000000 35 H 7.367415 6.801515 3.525006 4.223704 0.000000 36 O 7.692099 6.892019 4.795884 5.400182 1.360812 37 H 6.950706 6.135570 4.884026 5.355685 1.851181 36 37 36 O 0.000000 37 H 0.966611 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.990235 -0.954879 -0.512332 2 8 0 -6.259219 -0.125336 0.394627 3 6 0 -4.923337 0.064779 0.161424 4 6 0 -4.215861 -0.501670 -0.910088 5 6 0 -2.848170 -0.237731 -1.050987 6 6 0 -2.159845 0.583216 -0.148488 7 6 0 -0.673828 0.861072 -0.304979 8 6 0 0.176959 -0.376508 -0.086042 9 6 0 1.629618 -0.237256 -0.125369 10 6 0 2.312399 0.959232 0.234536 11 6 0 3.694414 1.027270 0.279749 12 6 0 4.459057 -0.110805 -0.039638 13 6 0 3.822679 -1.313565 -0.404383 14 6 0 2.441180 -1.364099 -0.443530 15 1 0 1.954159 -2.296870 -0.730093 16 1 0 4.421386 -2.185474 -0.655827 17 7 0 5.887468 -0.042944 -0.001225 18 8 0 6.549421 -1.057991 -0.290288 19 8 0 6.434307 1.028960 0.321359 20 1 0 4.197321 1.951358 0.553505 21 1 0 1.742434 1.853583 0.478627 22 1 0 -0.161836 -1.204389 -0.724042 23 1 0 -0.403396 1.631022 0.434678 24 6 0 -2.888696 1.146352 0.911171 25 6 0 -4.250583 0.893226 1.072979 26 1 0 -4.808291 1.335814 1.898164 27 1 0 -2.383164 1.797686 1.625802 28 1 0 -2.315444 -0.680836 -1.892502 29 1 0 -4.710711 -1.143230 -1.635097 30 1 0 -8.019640 -0.963608 -0.142676 31 1 0 -6.968687 -0.542433 -1.531558 32 1 0 -6.593185 -1.980356 -0.519502 33 8 0 -0.388780 1.393492 -1.632550 34 1 0 -0.964662 2.157071 -1.776904 35 1 0 -0.096482 -0.799873 1.111422 36 8 0 -0.373381 -1.261904 2.361087 37 1 0 -1.315367 -1.078425 2.476558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0587541 0.0961403 0.0954802 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4015487310 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.56D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 -0.004975 0.000086 0.000063 Ang= -0.57 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1691. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1918 849. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1691. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 2383 1617. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869248 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0062 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 0.000003598 -0.000010269 0.000001616 2 8 0.000000351 0.000023358 -0.000010364 3 6 -0.000004175 -0.000013661 0.000015875 4 6 0.000003060 0.000003549 -0.000004310 5 6 -0.000000466 0.000004783 -0.000004907 6 6 0.000002471 -0.000019416 -0.000001492 7 6 -0.000004461 0.000020134 -0.000023126 8 6 0.000001659 -0.000000221 -0.000025164 9 6 0.000039409 0.000018228 -0.000007541 10 6 -0.000009451 -0.000011350 0.000013460 11 6 0.000002936 -0.000000320 0.000002478 12 6 -0.000009648 -0.000002014 -0.000003726 13 6 0.000006478 0.000006979 -0.000000590 14 6 -0.000006220 0.000004304 -0.000006964 15 1 0.000002245 0.000002805 -0.000004308 16 1 0.000000127 0.000003483 -0.000003250 17 7 0.000009726 0.000000679 0.000000293 18 8 -0.000005102 -0.000002752 0.000003733 19 8 0.000001246 0.000004970 -0.000001751 20 1 -0.000002323 -0.000001175 0.000006462 21 1 -0.000000607 -0.000003765 0.000005100 22 1 -0.000013109 -0.000019570 0.000017754 23 1 -0.000020753 -0.000008377 0.000006984 24 6 -0.000001253 0.000000615 0.000009443 25 6 -0.000003534 -0.000006569 0.000000572 26 1 0.000001602 -0.000004964 0.000000288 27 1 -0.000003287 0.000002861 0.000000277 28 1 0.000003597 0.000004827 0.000003657 29 1 -0.000000920 0.000003302 -0.000004257 30 1 0.000001222 -0.000004443 -0.000000016 31 1 -0.000003472 0.000002172 0.000000442 32 1 0.000004953 0.000002227 -0.000003678 33 8 0.000010343 0.000014804 0.000002599 34 1 0.000003369 -0.000004327 0.000010272 35 1 -0.000007986 0.000032723 0.000018265 36 8 -0.000009863 -0.000038546 -0.000026366 37 1 0.000008238 -0.000005062 0.000012241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039409 RMS 0.000010616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087312 RMS 0.000010003 Search for a saddle point. Step number 107 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 104 105 106 107 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05991 -0.00167 0.00121 0.00209 0.00387 Eigenvalues --- 0.00483 0.00618 0.00633 0.01366 0.01484 Eigenvalues --- 0.01703 0.01714 0.01783 0.01806 0.01840 Eigenvalues --- 0.01997 0.02046 0.02097 0.02153 0.02288 Eigenvalues --- 0.02317 0.02397 0.02493 0.02555 0.02752 Eigenvalues --- 0.02799 0.02816 0.02864 0.03217 0.04137 Eigenvalues --- 0.04321 0.05090 0.05470 0.06406 0.06558 Eigenvalues --- 0.07641 0.07804 0.08309 0.08406 0.09456 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11397 Eigenvalues --- 0.11739 0.11754 0.12351 0.12455 0.12556 Eigenvalues --- 0.12835 0.15287 0.16103 0.17126 0.17317 Eigenvalues --- 0.17818 0.18083 0.18202 0.18419 0.18852 Eigenvalues --- 0.19432 0.19823 0.21008 0.21790 0.21920 Eigenvalues --- 0.22163 0.24249 0.25590 0.27992 0.29329 Eigenvalues --- 0.32080 0.32687 0.33002 0.33155 0.33935 Eigenvalues --- 0.34102 0.34295 0.34549 0.35491 0.35680 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36527 Eigenvalues --- 0.36714 0.36786 0.37437 0.39418 0.40381 Eigenvalues --- 0.41154 0.41963 0.44204 0.44869 0.45255 Eigenvalues --- 0.45908 0.46428 0.49086 0.49883 0.50295 Eigenvalues --- 0.51798 0.52326 0.52370 0.52582 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 0.82096 -0.52564 0.05845 0.05521 0.05293 D39 D35 D44 D36 D46 1 0.05182 -0.05165 0.04966 0.04946 -0.04938 RFO step: Lambda0=5.817685084D-10 Lambda=-1.67359654D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.22583686 RMS(Int)= 0.01168012 Iteration 2 RMS(Cart)= 0.02694185 RMS(Int)= 0.00056778 Iteration 3 RMS(Cart)= 0.00041103 RMS(Int)= 0.00049226 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00049226 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 -0.00000 0.00000 -0.00008 -0.00007 2.70237 R2 2.06698 0.00000 0.00000 0.00005 0.00005 2.06703 R3 2.07818 -0.00000 0.00000 -0.00016 -0.00016 2.07802 R4 2.07810 0.00000 0.00000 0.00007 0.00007 2.07817 R5 2.58769 -0.00001 0.00000 -0.00074 -0.00074 2.58695 R6 2.65204 0.00001 0.00000 0.00144 0.00142 2.65346 R7 2.65226 -0.00001 0.00000 -0.00107 -0.00107 2.65119 R8 2.64568 0.00000 0.00000 -0.00036 -0.00037 2.64531 R9 2.05461 0.00000 0.00000 0.00005 0.00005 2.05466 R10 2.64713 -0.00001 0.00000 0.00121 0.00122 2.64835 R11 2.05996 -0.00000 0.00000 0.00037 0.00037 2.06033 R12 2.87210 -0.00000 0.00000 -0.00207 -0.00207 2.87003 R13 2.65318 0.00001 0.00000 0.00047 0.00047 2.65366 R14 2.86801 0.00002 0.00000 -0.00623 -0.00624 2.86177 R15 2.08132 -0.00000 0.00000 -0.00151 -0.00149 2.07982 R16 2.75613 0.00000 0.00000 0.00733 0.00735 2.76348 R17 2.75871 0.00003 0.00000 0.00320 0.00320 2.76191 R18 2.07630 0.00000 0.00000 0.00089 0.00089 2.07719 R19 2.45514 0.00001 0.00000 0.00083 0.00084 2.45598 R20 2.69066 -0.00001 0.00000 -0.00194 -0.00194 2.68872 R21 2.69220 -0.00000 0.00000 0.00118 0.00118 2.69338 R22 2.61619 0.00000 0.00000 0.00121 0.00122 2.61740 R23 2.05651 -0.00000 0.00000 -0.00078 -0.00078 2.05573 R24 2.66036 0.00000 0.00000 -0.00094 -0.00094 2.65942 R25 2.05433 -0.00000 0.00000 -0.00002 -0.00002 2.05432 R26 2.66220 -0.00001 0.00000 0.00005 0.00005 2.66225 R27 2.70332 0.00001 0.00000 0.00088 0.00088 2.70420 R28 2.61345 0.00000 0.00000 -0.00064 -0.00064 2.61281 R29 2.05442 -0.00000 0.00000 -0.00010 -0.00010 2.05432 R30 2.06090 -0.00000 0.00000 0.00002 0.00002 2.06092 R31 2.35425 -0.00000 0.00000 -0.00008 -0.00008 2.35417 R32 2.35426 0.00000 0.00000 -0.00029 -0.00029 2.35397 R33 3.93229 -0.00000 0.00000 0.00004 0.00002 3.93231 R34 2.63547 -0.00001 0.00000 -0.00029 -0.00028 2.63519 R35 2.06188 0.00000 0.00000 0.00003 0.00003 2.06190 R36 2.05959 -0.00000 0.00000 -0.00013 -0.00013 2.05946 R37 1.82780 -0.00001 0.00000 -0.00013 -0.00013 1.82767 R38 2.57156 0.00001 0.00000 0.00844 0.00843 2.57999 R39 1.82663 -0.00001 0.00000 -0.00009 -0.00009 1.82654 A1 1.84562 -0.00000 0.00000 -0.00043 -0.00043 1.84518 A2 1.93929 0.00000 0.00000 0.00150 0.00150 1.94080 A3 1.93960 -0.00001 0.00000 -0.00161 -0.00161 1.93799 A4 1.91203 0.00000 0.00000 -0.00037 -0.00037 1.91166 A5 1.91194 0.00000 0.00000 0.00048 0.00048 1.91241 A6 1.91412 0.00000 0.00000 0.00040 0.00040 1.91453 A7 2.06146 -0.00000 0.00000 0.00106 0.00104 2.06250 A8 2.17218 0.00001 0.00000 0.00032 0.00031 2.17249 A9 2.02524 -0.00001 0.00000 -0.00051 -0.00049 2.02475 A10 2.08575 0.00000 0.00000 0.00020 0.00019 2.08594 A11 2.08658 0.00000 0.00000 0.00059 0.00058 2.08716 A12 2.11514 0.00000 0.00000 -0.00099 -0.00099 2.11415 A13 2.08146 -0.00000 0.00000 0.00040 0.00041 2.08187 A14 2.12430 -0.00001 0.00000 -0.00055 -0.00054 2.12376 A15 2.06971 0.00001 0.00000 -0.00278 -0.00280 2.06691 A16 2.08914 -0.00000 0.00000 0.00338 0.00337 2.09251 A17 2.11911 0.00002 0.00000 0.01059 0.01051 2.12962 A18 2.05583 0.00000 0.00000 -0.00101 -0.00104 2.05479 A19 2.10825 -0.00002 0.00000 -0.00960 -0.00960 2.09866 A20 1.96511 -0.00001 0.00000 0.01903 0.01898 1.98409 A21 1.87416 -0.00002 0.00000 -0.01081 -0.01083 1.86333 A22 1.93002 0.00002 0.00000 0.00087 0.00088 1.93090 A23 1.91296 0.00002 0.00000 0.00215 0.00217 1.91514 A24 1.89592 -0.00001 0.00000 -0.00827 -0.00829 1.88763 A25 2.06707 -0.00001 0.00000 -0.00417 -0.00579 2.06128 A26 1.93671 -0.00001 0.00000 -0.00176 0.00044 1.93715 A27 1.85532 0.00002 0.00000 0.06273 0.06279 1.91810 A28 1.94235 0.00002 0.00000 -0.00450 -0.00545 1.93690 A29 1.83936 -0.00001 0.00000 0.00313 0.00230 1.84165 A30 1.79750 -0.00002 0.00000 -0.05949 -0.05935 1.73814 A31 2.15379 -0.00000 0.00000 0.00703 0.00703 2.16081 A32 2.09142 -0.00000 0.00000 -0.00662 -0.00663 2.08479 A33 2.03526 0.00000 0.00000 -0.00005 -0.00005 2.03522 A34 2.12734 -0.00000 0.00000 -0.00035 -0.00037 2.12697 A35 2.08994 -0.00000 0.00000 0.00160 0.00157 2.09152 A36 2.06589 0.00000 0.00000 -0.00129 -0.00132 2.06458 A37 2.08870 -0.00000 0.00000 0.00046 0.00046 2.08916 A38 2.10808 -0.00000 0.00000 -0.00045 -0.00046 2.10762 A39 2.08638 0.00000 0.00000 -0.00003 -0.00004 2.08634 A40 2.09853 0.00000 0.00000 -0.00003 -0.00003 2.09850 A41 2.09197 0.00001 0.00000 -0.00034 -0.00034 2.09163 A42 2.09267 -0.00001 0.00000 0.00036 0.00036 2.09303 A43 2.08262 0.00000 0.00000 -0.00040 -0.00040 2.08222 A44 2.08960 -0.00000 0.00000 0.00044 0.00044 2.09004 A45 2.11095 -0.00000 0.00000 -0.00002 -0.00002 2.11093 A46 2.13391 -0.00000 0.00000 0.00038 0.00038 2.13429 A47 2.07236 0.00000 0.00000 -0.00007 -0.00007 2.07229 A48 2.07691 -0.00000 0.00000 -0.00030 -0.00030 2.07661 A49 2.07793 -0.00001 0.00000 0.00045 0.00045 2.07838 A50 2.07837 0.00001 0.00000 -0.00089 -0.00089 2.07748 A51 2.12689 0.00000 0.00000 0.00044 0.00044 2.12733 A52 2.11964 0.00000 0.00000 0.00174 0.00174 2.12138 A53 2.08661 0.00000 0.00000 -0.00137 -0.00137 2.08524 A54 2.07694 -0.00000 0.00000 -0.00038 -0.00038 2.07656 A55 2.09423 -0.00000 0.00000 -0.00099 -0.00099 2.09324 A56 2.07848 0.00000 0.00000 0.00078 0.00078 2.07927 A57 2.11045 -0.00000 0.00000 0.00023 0.00023 2.11068 A58 1.88354 -0.00000 0.00000 -0.00017 -0.00017 1.88337 A59 1.62479 -0.00001 0.00000 0.00047 0.00046 1.62525 A60 1.81682 0.00002 0.00000 0.01178 0.01178 1.82860 A61 3.14732 0.00001 0.00000 0.01187 0.01275 3.16008 A62 3.12696 -0.00009 0.00000 -0.11216 -0.11154 3.01543 D1 -3.13813 -0.00001 0.00000 -0.00450 -0.00450 3.14056 D2 -1.06486 -0.00001 0.00000 -0.00441 -0.00441 -1.06926 D3 1.07174 -0.00001 0.00000 -0.00396 -0.00396 1.06778 D4 -0.00161 0.00002 0.00000 0.02433 0.02433 0.02273 D5 3.13455 0.00002 0.00000 0.02524 0.02524 -3.12340 D6 3.14131 0.00000 0.00000 0.00187 0.00187 -3.14001 D7 -0.00012 0.00000 0.00000 0.00077 0.00078 0.00066 D8 0.00533 0.00000 0.00000 0.00094 0.00094 0.00627 D9 -3.13610 0.00000 0.00000 -0.00016 -0.00015 -3.13625 D10 -3.13814 -0.00001 0.00000 -0.00795 -0.00796 3.13708 D11 -0.00310 -0.00000 0.00000 -0.00381 -0.00380 -0.00689 D12 -0.00170 -0.00000 0.00000 -0.00709 -0.00710 -0.00880 D13 3.13335 -0.00000 0.00000 -0.00295 -0.00294 3.13041 D14 -0.00194 0.00000 0.00000 0.00722 0.00723 0.00530 D15 -3.13505 -0.00000 0.00000 0.00058 0.00063 -3.13443 D16 3.13950 0.00000 0.00000 0.00830 0.00830 -3.13539 D17 0.00638 -0.00000 0.00000 0.00167 0.00169 0.00807 D18 3.13759 -0.00001 0.00000 0.00693 0.00701 -3.13859 D19 -0.00500 -0.00001 0.00000 -0.00888 -0.00889 -0.01389 D20 -0.01258 -0.00000 0.00000 0.01361 0.01368 0.00111 D21 3.12802 -0.00000 0.00000 -0.00221 -0.00221 3.12581 D22 -1.16678 0.00001 0.00000 0.16679 0.16674 -1.00004 D23 3.00920 0.00001 0.00000 0.15972 0.15976 -3.11423 D24 0.95769 0.00001 0.00000 0.17006 0.17007 1.12776 D25 1.97584 0.00001 0.00000 0.18307 0.18303 2.15886 D26 -0.13137 0.00001 0.00000 0.17600 0.17604 0.04467 D27 -2.18287 0.00001 0.00000 0.18634 0.18635 -1.99652 D28 0.00873 0.00000 0.00000 0.00256 0.00256 0.01129 D29 -3.13187 0.00001 0.00000 0.00427 0.00424 -3.12762 D30 -3.13385 0.00000 0.00000 -0.01314 -0.01304 3.13630 D31 0.00874 0.00001 0.00000 -0.01143 -0.01135 -0.00261 D32 -3.07747 0.00002 0.00000 0.11396 0.11379 -2.96367 D33 0.92784 0.00000 0.00000 0.12653 0.12695 1.05479 D34 -1.01427 0.00002 0.00000 0.16381 0.16343 -0.85084 D35 -0.99266 -0.00000 0.00000 0.11405 0.11394 -0.87872 D36 3.01265 -0.00001 0.00000 0.12662 0.12710 3.13975 D37 1.07054 -0.00000 0.00000 0.16390 0.16358 1.23411 D38 1.06201 -0.00000 0.00000 0.10599 0.10588 1.16788 D39 -1.21587 -0.00001 0.00000 0.11857 0.11903 -1.09684 D40 3.12520 0.00000 0.00000 0.15584 0.15551 -3.00247 D41 0.93268 -0.00000 0.00000 -0.01652 -0.01649 0.91619 D42 3.09742 -0.00000 0.00000 0.00233 0.00228 3.09970 D43 0.50610 0.00001 0.00000 -0.09923 -0.09976 0.40634 D44 -2.71743 0.00001 0.00000 -0.09375 -0.09428 -2.81171 D45 2.78142 0.00001 0.00000 -0.11059 -0.11024 2.67117 D46 -0.44211 0.00001 0.00000 -0.10512 -0.10476 -0.54687 D47 -1.56546 -0.00001 0.00000 -0.18004 -0.17986 -1.74532 D48 1.49420 -0.00001 0.00000 -0.17456 -0.17438 1.31982 D49 0.61911 -0.00001 0.00000 0.15026 0.14599 0.76510 D50 2.82984 0.00000 0.00000 0.20674 0.20726 3.03709 D51 -1.41928 -0.00001 0.00000 0.15541 0.15917 -1.26011 D52 3.05757 -0.00000 0.00000 0.01088 0.01090 3.06847 D53 -0.08913 -0.00000 0.00000 -0.00078 -0.00077 -0.08990 D54 -0.00453 0.00000 0.00000 0.00587 0.00586 0.00134 D55 3.13196 0.00000 0.00000 -0.00579 -0.00581 3.12615 D56 -3.06132 0.00000 0.00000 -0.00703 -0.00702 -3.06834 D57 0.08315 0.00000 0.00000 -0.01163 -0.01162 0.07153 D58 0.00378 -0.00000 0.00000 -0.00156 -0.00157 0.00221 D59 -3.13494 -0.00000 0.00000 -0.00616 -0.00617 -3.14111 D60 0.00244 -0.00000 0.00000 -0.00513 -0.00513 -0.00269 D61 3.13773 0.00000 0.00000 -0.01011 -0.01010 3.12762 D62 -3.13411 -0.00000 0.00000 0.00636 0.00636 -3.12775 D63 0.00117 0.00000 0.00000 0.00139 0.00139 0.00256 D64 0.00061 0.00000 0.00000 -0.00004 -0.00004 0.00057 D65 3.13572 0.00000 0.00000 -0.00217 -0.00217 3.13355 D66 -3.13475 -0.00000 0.00000 0.00487 0.00487 -3.12988 D67 0.00035 -0.00000 0.00000 0.00275 0.00275 0.00310 D68 -0.00135 0.00000 0.00000 0.00420 0.00420 0.00285 D69 3.13448 0.00000 0.00000 0.00739 0.00739 -3.14131 D70 -3.13645 -0.00000 0.00000 0.00633 0.00633 -3.13012 D71 -0.00062 -0.00000 0.00000 0.00952 0.00952 0.00890 D72 -3.13812 -0.00001 0.00000 0.01402 0.01402 -3.12410 D73 0.00451 -0.00001 0.00000 0.01279 0.01279 0.01731 D74 -0.00299 -0.00001 0.00000 0.01190 0.01190 0.00890 D75 3.13964 -0.00001 0.00000 0.01067 0.01067 -3.13287 D76 -0.00095 -0.00000 0.00000 -0.00334 -0.00334 -0.00429 D77 3.13776 0.00000 0.00000 0.00127 0.00127 3.13904 D78 -3.13671 -0.00000 0.00000 -0.00657 -0.00657 3.13991 D79 0.00201 0.00000 0.00000 -0.00196 -0.00196 0.00005 D80 -2.11669 -0.00000 0.00000 0.00159 0.00157 -2.11512 D81 -0.00550 0.00000 0.00000 0.00535 0.00537 -0.00013 D82 -3.14042 -0.00000 0.00000 0.00113 0.00113 -3.13929 D83 3.13511 -0.00000 0.00000 0.00366 0.00369 3.13880 D84 0.00019 -0.00000 0.00000 -0.00057 -0.00055 -0.00037 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 1.295448 0.001800 NO RMS Displacement 0.233423 0.001200 NO Predicted change in Energy=-4.908433D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.971878 -1.063038 -0.472704 2 8 0 -6.255398 -0.236055 0.448029 3 6 0 -4.925073 -0.012047 0.215460 4 6 0 -4.214187 -0.518535 -0.884425 5 6 0 -2.852015 -0.226286 -1.020919 6 6 0 -2.169755 0.558227 -0.081178 7 6 0 -0.693039 0.883185 -0.223732 8 6 0 0.193498 -0.341438 -0.311567 9 6 0 1.639959 -0.152085 -0.222168 10 6 0 2.254416 0.971804 0.397269 11 6 0 3.629112 1.070009 0.535056 12 6 0 4.453577 0.034857 0.056290 13 6 0 3.885207 -1.096652 -0.561251 14 6 0 2.511291 -1.176479 -0.694196 15 1 0 2.077039 -2.053641 -1.175242 16 1 0 4.529481 -1.891759 -0.927992 17 7 0 5.874770 0.137722 0.188183 18 8 0 6.592120 -0.778121 -0.257460 19 8 0 6.359108 1.141035 0.745379 20 1 0 4.080306 1.943028 0.999859 21 1 0 1.639679 1.791101 0.763679 22 1 0 -0.069690 -0.956321 -1.183860 23 1 0 -0.413410 1.481932 0.656392 24 6 0 -2.903372 1.062690 1.004757 25 6 0 -4.261541 0.786654 1.158896 26 1 0 -4.821748 1.185174 2.004504 27 1 0 -2.403500 1.687757 1.746339 28 1 0 -2.320076 -0.623655 -1.885705 29 1 0 -4.703305 -1.136039 -1.633844 30 1 0 -7.998292 -1.104649 -0.096938 31 1 0 -6.967640 -0.629301 -1.483182 32 1 0 -6.549296 -2.077867 -0.503229 33 8 0 -0.457996 1.702012 -1.412346 34 1 0 -1.053103 2.463311 -1.371482 35 1 0 -0.107561 -1.174614 0.639365 36 8 0 -0.382277 -2.175430 1.526421 37 1 0 -1.346894 -2.235347 1.539371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430034 0.000000 3 C 2.401576 1.368953 0.000000 4 C 2.840926 2.453930 1.404150 0.000000 5 C 4.239571 3.706874 2.423241 1.399839 0.000000 6 C 5.083520 4.195643 2.829308 2.446288 1.401447 7 C 6.578267 5.713475 4.347924 3.847053 2.554919 8 C 7.203422 6.494332 5.156164 4.448282 3.129152 9 C 8.663507 7.924196 6.581092 5.902872 4.563041 10 C 9.487989 8.595256 7.248867 6.760671 5.433445 11 C 10.860317 9.970804 8.628272 8.127468 6.790174 12 C 11.490267 10.719562 9.380118 8.736207 7.389199 13 C 10.857498 10.226981 8.910705 8.126428 6.808744 14 C 9.486434 8.890664 7.581747 6.760261 5.456617 15 H 9.130047 8.681482 7.425074 6.482333 5.259146 16 H 11.540162 10.997655 9.707182 8.850953 7.567624 17 N 12.919558 12.138707 10.800915 10.167016 8.817665 18 O 13.568698 12.878287 11.552327 10.827591 9.491001 19 O 13.566755 12.692933 11.355313 10.826125 9.478089 20 H 11.547972 10.577320 9.248483 8.854853 7.539665 21 H 9.156073 8.157282 6.829924 6.505261 5.237363 22 H 6.939549 6.437766 5.140476 4.178298 2.881117 23 H 7.124973 6.092923 4.772996 4.563101 3.417335 24 C 4.822277 3.637686 2.421843 2.790612 2.401554 25 C 3.664615 2.350900 1.402950 2.425061 2.786468 26 H 3.976692 2.549089 2.155155 3.408470 3.876242 27 H 5.775907 4.497085 3.404593 3.881653 3.394473 28 H 4.881485 4.591656 3.402200 2.145056 1.090282 29 H 2.549510 2.748302 2.175423 1.087280 2.151883 30 H 1.093827 2.022158 3.276591 3.909363 5.301832 31 H 1.099641 2.095592 2.727355 2.819979 4.161066 32 H 1.099720 2.093690 2.724376 2.833648 4.167282 33 O 7.138564 6.389599 5.053962 4.395282 3.098852 34 H 6.948010 6.136861 4.861885 4.372766 3.254675 35 H 6.954711 6.222010 4.973900 4.429080 3.344832 36 O 6.975440 6.278348 5.199599 4.820893 4.048174 37 H 6.087955 5.411248 4.415785 4.128389 3.585638 6 7 8 9 10 6 C 0.000000 7 C 1.518753 0.000000 8 C 2.539182 1.514386 0.000000 9 C 3.877931 2.552384 1.461539 0.000000 10 C 4.469144 3.013467 2.544492 1.422809 0.000000 11 C 5.853933 4.392227 3.809515 2.454309 1.385070 12 C 6.645400 5.223574 4.292458 2.833537 2.414632 13 C 6.295368 4.999401 3.776427 2.459333 2.802990 14 C 5.029631 3.838135 2.493163 1.425277 2.423304 15 H 5.104321 4.147728 2.687991 2.171475 3.414319 16 H 7.183265 5.955754 4.645883 3.445866 3.890017 17 N 8.060010 6.622802 5.723303 4.264504 3.721071 18 O 8.864951 7.472256 6.413734 4.991699 4.722985 19 O 8.588618 7.123092 6.428811 4.987852 4.122901 20 H 6.492271 5.040363 4.695306 3.440660 2.154127 21 H 4.092133 2.690886 2.792010 2.178960 1.087844 22 H 2.814256 2.166608 1.099201 2.120035 3.408680 23 H 2.117070 1.100595 2.151735 2.767346 2.728493 24 C 1.404254 2.535149 3.646216 4.860338 5.194235 25 C 2.442443 3.828209 4.825166 6.133211 6.562930 26 H 3.431646 4.701327 5.731267 6.964194 7.259534 27 H 2.161086 2.730238 3.885488 4.858972 4.901915 28 H 2.162350 2.771275 2.979196 4.321066 5.355692 29 H 3.420554 4.706158 5.134052 6.572519 7.548398 30 H 6.061126 7.571940 8.230066 9.686018 10.472532 31 H 5.137658 6.576051 7.262055 8.712557 9.547038 32 H 5.129083 6.568233 6.965428 8.417335 9.360381 33 O 2.451607 1.462371 2.410778 3.042304 3.341420 34 H 2.557565 1.985894 3.247161 3.926042 4.036429 35 H 2.788291 2.307001 1.299650 2.200371 3.200727 36 O 3.640375 3.537617 2.659557 3.352749 4.258194 37 H 3.332767 3.641607 3.063604 4.045281 4.955770 11 12 13 14 15 11 C 0.000000 12 C 1.407302 0.000000 13 C 2.441700 1.408799 0.000000 14 C 2.794154 2.408950 1.382639 0.000000 15 H 3.884745 3.395060 2.135950 1.090593 0.000000 16 H 3.423923 2.164815 1.087099 2.153921 2.470185 17 N 2.456106 1.431002 2.458392 3.717352 4.591706 18 O 3.580933 2.309272 2.742468 4.123420 4.780715 19 O 2.739006 2.308575 3.582557 4.716879 5.677223 20 H 1.087097 2.161197 3.422687 3.881103 4.971671 21 H 2.128400 3.391580 3.890624 3.419304 4.328134 22 H 4.554319 4.793782 4.006063 2.636229 2.410939 23 H 4.065267 5.112897 5.158475 4.176735 4.696541 24 C 6.549353 7.488707 7.293829 6.100729 6.266451 25 C 7.920346 8.816701 8.536700 7.291028 7.327555 26 H 8.578437 9.547273 9.359535 8.162956 8.257964 27 H 6.183950 7.253128 7.254361 6.189931 6.527552 28 H 6.642396 7.077242 6.362660 5.006737 4.678059 29 H 8.888192 9.384884 8.655319 7.275643 6.857505 30 H 11.845889 12.504839 11.892569 10.526785 10.177211 31 H 10.920261 11.543625 10.901956 9.527436 9.161320 32 H 10.704539 11.217838 10.480696 9.107316 8.652505 33 O 4.571242 5.390718 5.236439 4.197394 4.537351 34 H 5.243980 6.185422 6.141394 5.139231 5.499014 35 H 4.360268 4.754658 4.170102 2.938838 2.972871 36 O 5.254229 5.516533 4.871709 3.781769 3.655414 37 H 6.057613 6.403033 5.751880 4.582097 4.373266 16 17 18 19 20 16 H 0.000000 17 N 2.678515 0.000000 18 O 2.438090 1.245776 0.000000 19 O 3.917339 1.245668 2.177876 0.000000 20 H 4.315549 2.671713 3.910846 2.429175 0.000000 21 H 4.977566 4.582669 5.671887 4.764024 2.456730 22 H 4.700307 6.198067 6.728275 7.032091 5.513376 23 H 6.190658 6.447273 7.417575 6.781676 4.530349 24 C 8.228706 8.864431 9.754289 9.266442 7.038947 25 C 9.423962 10.203342 11.056968 10.634602 8.423117 26 H 10.271930 10.900077 11.800313 11.251617 8.990563 27 H 8.248104 8.565058 9.540281 8.836522 6.531626 28 H 7.031482 8.487414 9.061031 9.239316 7.475241 29 H 9.290516 10.809159 11.384603 11.542216 9.673101 30 H 12.579956 13.931498 14.594948 14.556357 12.505352 31 H 11.579543 12.973406 13.615859 13.627280 11.612040 32 H 11.088479 12.638999 13.207822 13.362157 11.463651 33 O 6.166419 6.716593 7.562338 7.172404 5.145192 34 H 7.094263 7.472372 8.378387 7.821150 5.678542 35 H 4.947026 6.141178 6.771058 6.869590 5.233343 36 O 5.498180 6.803836 7.333275 7.553492 6.095376 37 H 6.382611 7.720726 8.269224 8.450612 6.870546 21 22 23 24 25 21 H 0.000000 22 H 3.776663 0.000000 23 H 2.079008 3.074044 0.000000 24 C 4.607387 4.110499 2.548928 0.000000 25 C 5.999126 5.108628 3.942592 1.394481 0.000000 26 H 6.607332 6.110133 4.619406 2.166717 1.089818 27 H 4.162163 4.585182 2.278335 1.091112 2.146950 28 H 5.341343 2.380649 3.811971 3.396875 3.876577 29 H 7.385779 4.658882 5.522876 3.877678 3.419254 30 H 10.100323 8.004132 8.049120 5.645290 4.372351 31 H 9.219147 6.912181 7.210617 5.056772 4.038375 32 H 9.145124 6.611083 7.187905 5.042804 4.025165 33 O 3.023783 2.696242 2.080889 3.497283 4.681466 34 H 3.501694 3.563171 2.341918 3.321407 4.416793 35 H 3.444382 1.836637 2.674148 3.599389 4.622990 36 O 4.517018 2.988237 3.759550 4.136844 4.894661 37 H 5.072830 3.268508 3.933092 3.685849 4.215735 26 27 28 29 30 26 H 0.000000 27 H 2.483377 0.000000 28 H 4.966281 4.305964 0.000000 29 H 4.317365 4.968760 2.450664 0.000000 30 H 4.444072 6.518964 5.972703 3.635933 0.000000 31 H 4.478965 6.052267 4.664966 2.325230 1.791612 32 H 4.463247 6.035569 4.681055 2.360723 1.792154 33 O 5.566356 3.709783 3.016643 5.111385 8.152528 34 H 5.218582 3.485092 3.376241 5.133043 7.911412 35 H 5.445711 3.832741 3.402169 5.127362 7.925319 36 O 5.588481 4.365538 4.219677 5.453338 7.860378 37 H 4.898053 4.068170 3.908424 4.747975 6.942411 31 32 33 34 35 31 H 0.000000 32 H 1.798239 0.000000 33 O 6.914876 7.226197 0.000000 34 H 6.675213 7.182220 0.967160 0.000000 35 H 7.201615 6.604342 3.550676 4.262869 0.000000 36 O 7.403731 6.493159 4.865865 5.510514 1.365273 37 H 6.580880 5.591243 5.000557 5.535049 1.863093 36 37 36 O 0.000000 37 H 0.966563 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.993223 -0.922963 -0.336517 2 8 0 -6.248797 -0.031473 0.497793 3 6 0 -4.915322 0.135711 0.237161 4 6 0 -4.226429 -0.490007 -0.814285 5 6 0 -2.858625 -0.246672 -0.985900 6 6 0 -2.149301 0.605210 -0.128456 7 6 0 -0.666231 0.877612 -0.309876 8 6 0 0.188929 -0.372007 -0.287116 9 6 0 1.640334 -0.211955 -0.224648 10 6 0 2.287606 0.949255 0.282319 11 6 0 3.665418 1.024975 0.401987 12 6 0 4.459951 -0.071302 0.018065 13 6 0 3.858576 -1.241091 -0.486572 14 6 0 2.482041 -1.298084 -0.603157 15 1 0 2.022181 -2.205301 -0.996706 16 1 0 4.479864 -2.083333 -0.780532 17 7 0 5.884310 0.007318 0.131146 18 8 0 6.574997 -0.964374 -0.230411 19 8 0 6.397999 1.045979 0.588305 20 1 0 4.141974 1.926108 0.779654 21 1 0 1.696443 1.814789 0.573492 22 1 0 -0.096700 -1.059383 -1.095926 23 1 0 -0.364502 1.549249 0.508153 24 6 0 -2.861084 1.228178 0.909429 25 6 0 -4.224338 1.002538 1.097056 26 1 0 -4.767406 1.493028 1.904646 27 1 0 -2.339694 1.907360 1.585734 28 1 0 -2.343947 -0.737102 -1.812520 29 1 0 -4.736948 -1.162674 -1.499170 30 1 0 -8.017173 -0.902873 0.047645 31 1 0 -6.986694 -0.586534 -1.383410 32 1 0 -6.596182 -1.946582 -0.273711 33 8 0 -0.420927 1.574649 -1.571816 34 1 0 -0.996629 2.351313 -1.599379 35 1 0 -0.124713 -1.104021 0.739955 36 8 0 -0.416708 -2.009560 1.719091 37 1 0 -1.382372 -2.043421 1.743416 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0465045 0.0969854 0.0947344 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.0436615355 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.27D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.51D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.998228 -0.059508 0.000151 -0.000363 Ang= -6.82 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25649328. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2808 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1350 888. EnCoef did 4 forward-backward iterations Error on total polarization charges = 0.02720 SCF Done: E(RB3LYP) = -1012.24764815 A.U. after 17 cycles NFock= 17 Conv=0.81D-08 -V/T= 2.0062 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 -0.000018831 -0.000053563 -0.000025040 2 8 -0.000043738 0.000072948 -0.000053737 3 6 0.000029250 -0.000131205 -0.000218874 4 6 -0.000091409 0.000069220 0.000115481 5 6 0.000021730 -0.000016112 0.000038730 6 6 -0.000276199 0.000094788 -0.000545583 7 6 -0.000084529 0.000006607 -0.000006933 8 6 0.000297922 -0.000443438 0.000659467 9 6 -0.000054343 -0.000552819 -0.000413924 10 6 0.000415722 -0.000071244 -0.000098321 11 6 0.000098212 -0.000071008 0.000085872 12 6 0.000022236 0.000097680 0.000118673 13 6 -0.000118129 -0.000028001 -0.000151702 14 6 0.000200755 0.000101494 -0.000203905 15 1 -0.000002289 0.000116012 -0.000018605 16 1 0.000075122 0.000066629 -0.000162272 17 7 0.000027722 0.000055056 0.000005697 18 8 -0.000249642 0.000051790 0.000157879 19 8 0.000144136 -0.000049262 -0.000032783 20 1 -0.000014900 -0.000035786 0.000065393 21 1 0.000155578 0.000027546 0.000216927 22 1 0.000080265 0.000317290 -0.000025442 23 1 0.000224820 -0.000224297 0.000142810 24 6 -0.000139498 0.000021584 -0.000172034 25 6 0.000070685 -0.000057177 0.000099908 26 1 -0.000013629 -0.000104890 0.000070506 27 1 0.000028451 -0.000115462 0.000166545 28 1 -0.000005278 -0.000026013 0.000171760 29 1 0.000027795 0.000057600 -0.000053316 30 1 0.000017761 -0.000036930 -0.000034095 31 1 -0.000014895 0.000064847 0.000022635 32 1 -0.000003359 0.000009638 -0.000098503 33 8 -0.000573684 -0.000190103 0.000326467 34 1 -0.000065195 0.000116582 -0.000015339 35 1 -0.000051441 -0.000540288 -0.001633376 36 8 -0.000080939 0.001241107 0.001429816 37 1 -0.000036236 0.000159179 0.000069220 ------------------------------------------------------------------- Cartesian Forces: Max 0.001633376 RMS 0.000297033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005276363 RMS 0.000571596 Search for a saddle point. Step number 108 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 104 107 108 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05988 0.00019 0.00118 0.00352 0.00395 Eigenvalues --- 0.00491 0.00627 0.00655 0.01367 0.01485 Eigenvalues --- 0.01703 0.01714 0.01784 0.01805 0.01840 Eigenvalues --- 0.01997 0.02046 0.02099 0.02154 0.02289 Eigenvalues --- 0.02328 0.02399 0.02494 0.02575 0.02753 Eigenvalues --- 0.02799 0.02818 0.02866 0.03217 0.04225 Eigenvalues --- 0.04349 0.05274 0.05472 0.06387 0.06581 Eigenvalues --- 0.07667 0.07819 0.08309 0.08406 0.09441 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11399 Eigenvalues --- 0.11737 0.11753 0.12353 0.12456 0.12556 Eigenvalues --- 0.12841 0.15229 0.16101 0.17144 0.17318 Eigenvalues --- 0.17806 0.18083 0.18210 0.18419 0.18852 Eigenvalues --- 0.19431 0.19831 0.21004 0.21785 0.21915 Eigenvalues --- 0.22163 0.24259 0.25590 0.27992 0.29329 Eigenvalues --- 0.32081 0.32687 0.33004 0.33155 0.33952 Eigenvalues --- 0.34109 0.34296 0.34549 0.35490 0.35680 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36527 Eigenvalues --- 0.36714 0.36786 0.37438 0.39418 0.40379 Eigenvalues --- 0.41157 0.41964 0.44204 0.44869 0.45257 Eigenvalues --- 0.45908 0.46428 0.49085 0.49884 0.50297 Eigenvalues --- 0.51798 0.52326 0.52371 0.52582 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 -0.82113 0.52562 -0.05670 -0.05484 -0.05441 D39 D46 D36 D35 R17 1 -0.05320 0.05085 -0.05084 0.04946 -0.04894 RFO step: Lambda0=1.183655973D-06 Lambda=-1.67242944D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14807880 RMS(Int)= 0.00526215 Iteration 2 RMS(Cart)= 0.01110469 RMS(Int)= 0.00040549 Iteration 3 RMS(Cart)= 0.00008464 RMS(Int)= 0.00040359 Iteration 4 RMS(Cart)= 0.00000028 RMS(Int)= 0.00040359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70237 0.00011 0.00000 0.00024 0.00024 2.70261 R2 2.06703 -0.00003 0.00000 -0.00007 -0.00007 2.06696 R3 2.07802 0.00001 0.00000 0.00008 0.00008 2.07811 R4 2.07817 -0.00001 0.00000 -0.00011 -0.00011 2.07806 R5 2.58695 0.00002 0.00000 0.00037 0.00037 2.58732 R6 2.65346 -0.00036 0.00000 -0.00091 -0.00091 2.65255 R7 2.65119 0.00025 0.00000 0.00064 0.00064 2.65183 R8 2.64531 -0.00023 0.00000 -0.00030 -0.00030 2.64501 R9 2.05466 -0.00001 0.00000 -0.00005 -0.00005 2.05462 R10 2.64835 -0.00013 0.00000 -0.00043 -0.00043 2.64792 R11 2.06033 -0.00013 0.00000 -0.00040 -0.00040 2.05994 R12 2.87003 0.00039 0.00000 0.00141 0.00141 2.87144 R13 2.65366 0.00010 0.00000 -0.00052 -0.00052 2.65314 R14 2.86177 0.00017 0.00000 0.00372 0.00371 2.86549 R15 2.07982 0.00016 0.00000 0.00100 0.00100 2.08083 R16 2.76348 -0.00029 0.00000 -0.00349 -0.00349 2.75999 R17 2.76191 0.00063 0.00000 -0.00205 -0.00205 2.75986 R18 2.07719 -0.00018 0.00000 -0.00098 -0.00098 2.07621 R19 2.45598 -0.00062 0.00000 0.00093 0.00093 2.45691 R20 2.68872 0.00045 0.00000 0.00162 0.00162 2.69034 R21 2.69338 0.00007 0.00000 -0.00057 -0.00057 2.69281 R22 2.61740 0.00005 0.00000 -0.00073 -0.00073 2.61667 R23 2.05573 0.00001 0.00000 0.00068 0.00068 2.05641 R24 2.65942 -0.00021 0.00000 0.00046 0.00046 2.65987 R25 2.05432 -0.00001 0.00000 0.00001 0.00001 2.05432 R26 2.66225 0.00004 0.00000 0.00014 0.00014 2.66238 R27 2.70420 -0.00006 0.00000 -0.00074 -0.00074 2.70346 R28 2.61281 -0.00006 0.00000 0.00024 0.00024 2.61305 R29 2.05432 0.00005 0.00000 0.00010 0.00010 2.05442 R30 2.06092 -0.00008 0.00000 -0.00009 -0.00009 2.06084 R31 2.35417 -0.00024 0.00000 -0.00001 -0.00001 2.35417 R32 2.35397 0.00000 0.00000 0.00026 0.00026 2.35423 R33 3.93231 -0.00014 0.00000 0.00113 0.00113 3.93345 R34 2.63519 0.00028 0.00000 0.00058 0.00058 2.63577 R35 2.06190 0.00006 0.00000 0.00003 0.00003 2.06193 R36 2.05946 0.00002 0.00000 0.00010 0.00010 2.05956 R37 1.82767 0.00013 0.00000 0.00007 0.00007 1.82774 R38 2.57999 -0.00003 0.00000 -0.00948 -0.00948 2.57051 R39 1.82654 0.00003 0.00000 0.00006 0.00006 1.82660 A1 1.84518 0.00007 0.00000 0.00039 0.00039 1.84557 A2 1.94080 -0.00013 0.00000 -0.00132 -0.00132 1.93948 A3 1.93799 0.00012 0.00000 0.00123 0.00123 1.93923 A4 1.91166 -0.00002 0.00000 0.00026 0.00026 1.91192 A5 1.91241 -0.00001 0.00000 -0.00033 -0.00033 1.91209 A6 1.91453 -0.00002 0.00000 -0.00022 -0.00022 1.91431 A7 2.06250 -0.00026 0.00000 -0.00089 -0.00089 2.06161 A8 2.17249 -0.00028 0.00000 -0.00053 -0.00053 2.17196 A9 2.02475 0.00033 0.00000 0.00076 0.00076 2.02551 A10 2.08594 -0.00005 0.00000 -0.00023 -0.00023 2.08570 A11 2.08716 -0.00000 0.00000 -0.00054 -0.00054 2.08662 A12 2.11415 0.00005 0.00000 0.00091 0.00091 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0.00035 0.00000 0.00107 0.00107 2.07855 A51 2.12733 -0.00002 0.00000 -0.00030 -0.00030 2.12703 A52 2.12138 -0.00015 0.00000 -0.00111 -0.00112 2.12026 A53 2.08524 0.00013 0.00000 0.00097 0.00097 2.08621 A54 2.07656 0.00002 0.00000 0.00015 0.00015 2.07671 A55 2.09324 0.00004 0.00000 0.00081 0.00080 2.09404 A56 2.07927 -0.00005 0.00000 -0.00059 -0.00059 2.07867 A57 2.11068 0.00002 0.00000 -0.00022 -0.00022 2.11046 A58 1.88337 0.00004 0.00000 0.00030 0.00029 1.88366 A59 1.62525 0.00007 0.00000 0.00646 0.00647 1.63172 A60 1.82860 -0.00012 0.00000 -0.00807 -0.00807 1.82053 A61 3.16008 0.00015 0.00000 -0.00347 -0.00271 3.15736 A62 3.01543 0.00528 0.00000 0.10654 0.10686 3.12229 D1 3.14056 -0.00004 0.00000 -0.00050 -0.00050 3.14005 D2 -1.06926 -0.00010 0.00000 -0.00066 -0.00066 -1.06993 D3 1.06778 -0.00014 0.00000 -0.00100 -0.00100 1.06678 D4 0.02273 -0.00025 0.00000 -0.01582 -0.01582 0.00691 D5 -3.12340 -0.00026 0.00000 -0.01592 -0.01591 -3.13931 D6 -3.14001 -0.00003 0.00000 -0.00110 -0.00110 -3.14111 D7 0.00066 -0.00004 0.00000 -0.00045 -0.00044 0.00022 D8 0.00627 -0.00002 0.00000 -0.00101 -0.00101 0.00526 D9 -3.13625 -0.00003 0.00000 -0.00035 -0.00035 -3.13660 D10 3.13708 0.00019 0.00000 0.00623 0.00623 -3.13987 D11 -0.00689 0.00011 0.00000 0.00387 0.00387 -0.00302 D12 -0.00880 0.00018 0.00000 0.00614 0.00614 -0.00266 D13 3.13041 0.00010 0.00000 0.00378 0.00378 3.13419 D14 0.00530 -0.00017 0.00000 -0.00578 -0.00578 -0.00048 D15 -3.13443 -0.00004 0.00000 -0.00148 -0.00147 -3.13590 D16 -3.13539 -0.00016 0.00000 -0.00643 -0.00642 3.14137 D17 0.00807 -0.00003 0.00000 -0.00212 -0.00212 0.00596 D18 -3.13859 0.00019 0.00000 0.00317 0.00319 -3.13540 D19 -0.01389 0.00019 0.00000 0.00715 0.00715 -0.00674 D20 0.00111 0.00006 0.00000 -0.00119 -0.00117 -0.00006 D21 3.12581 0.00006 0.00000 0.00279 0.00279 3.12860 D22 -1.00004 -0.00049 0.00000 -0.06391 -0.06394 -1.06398 D23 -3.11423 -0.00015 0.00000 -0.06149 -0.06148 3.10747 D24 1.12776 -0.00016 0.00000 -0.06726 -0.06724 1.06053 D25 2.15886 -0.00048 0.00000 -0.06790 -0.06794 2.09093 D26 0.04467 -0.00013 0.00000 -0.06548 -0.06547 -0.02080 D27 -1.99652 -0.00014 0.00000 -0.07125 -0.07123 -2.06775 D28 0.01129 -0.00003 0.00000 -0.00188 -0.00188 0.00941 D29 -3.12762 -0.00015 0.00000 -0.00415 -0.00415 -3.13178 D30 3.13630 -0.00006 0.00000 0.00185 0.00187 3.13818 D31 -0.00261 -0.00018 0.00000 -0.00042 -0.00040 -0.00301 D32 -2.96367 -0.00071 0.00000 -0.07340 -0.07345 -3.03712 D33 1.05479 -0.00079 0.00000 -0.08205 -0.08168 0.97311 D34 -0.85084 -0.00076 0.00000 -0.11320 -0.11356 -0.96440 D35 -0.87872 -0.00033 0.00000 -0.06918 -0.06921 -0.94792 D36 3.13975 -0.00041 0.00000 -0.07783 -0.07744 3.06231 D37 1.23411 -0.00039 0.00000 -0.10897 -0.10932 1.12480 D38 1.16788 0.00005 0.00000 -0.06395 -0.06398 1.10391 D39 -1.09684 -0.00002 0.00000 -0.07260 -0.07221 -1.16905 D40 -3.00247 -0.00000 0.00000 -0.10374 -0.10409 -3.10656 D41 0.91619 0.00038 0.00000 -0.00355 -0.00354 0.91265 D42 3.09970 -0.00024 0.00000 -0.01595 -0.01597 3.08373 D43 0.40634 -0.00011 0.00000 0.07194 0.07154 0.47787 D44 -2.81171 -0.00012 0.00000 0.06792 0.06751 -2.74419 D45 2.67117 0.00014 0.00000 0.07833 0.07863 2.74980 D46 -0.54687 0.00013 0.00000 0.07431 0.07461 -0.47226 D47 -1.74532 0.00137 0.00000 0.13749 0.13759 -1.60773 D48 1.31982 0.00136 0.00000 0.13347 0.13357 1.45339 D49 0.76510 -0.00006 0.00000 -0.02918 -0.03284 0.73226 D50 3.03709 -0.00021 0.00000 -0.08662 -0.08583 2.95127 D51 -1.26011 0.00000 0.00000 -0.05016 -0.04730 -1.30741 D52 3.06847 -0.00016 0.00000 -0.00886 -0.00886 3.05962 D53 -0.08990 0.00008 0.00000 0.00241 0.00241 -0.08749 D54 0.00134 -0.00016 0.00000 -0.00514 -0.00514 -0.00380 D55 3.12615 0.00008 0.00000 0.00614 0.00613 3.13228 D56 -3.06834 -0.00002 0.00000 0.00558 0.00559 -3.06275 D57 0.07153 0.00007 0.00000 0.00962 0.00963 0.08116 D58 0.00221 0.00002 0.00000 0.00169 0.00169 0.00390 D59 -3.14111 0.00011 0.00000 0.00573 0.00573 -3.13538 D60 -0.00269 0.00014 0.00000 0.00409 0.00410 0.00141 D61 3.12762 0.00017 0.00000 0.00889 0.00889 3.13652 D62 -3.12775 -0.00010 0.00000 -0.00700 -0.00700 -3.13475 D63 0.00256 -0.00006 0.00000 -0.00220 -0.00220 0.00036 D64 0.00057 0.00001 0.00000 0.00054 0.00054 0.00111 D65 3.13355 0.00003 0.00000 0.00236 0.00236 3.13591 D66 -3.12988 -0.00002 0.00000 -0.00420 -0.00420 -3.13408 D67 0.00310 -0.00001 0.00000 -0.00238 -0.00238 0.00072 D68 0.00285 -0.00014 0.00000 -0.00387 -0.00387 -0.00102 D69 -3.14131 -0.00011 0.00000 -0.00674 -0.00674 3.13513 D70 -3.13012 -0.00016 0.00000 -0.00570 -0.00570 -3.13582 D71 0.00890 -0.00013 0.00000 -0.00857 -0.00857 0.00033 D72 -3.12410 -0.00014 0.00000 -0.01966 -0.01966 3.13943 D73 0.01731 -0.00002 0.00000 -0.01842 -0.01842 -0.00112 D74 0.00890 -0.00012 0.00000 -0.01784 -0.01784 -0.00893 D75 -3.13287 -0.00000 0.00000 -0.01661 -0.01661 3.13371 D76 -0.00429 0.00012 0.00000 0.00271 0.00271 -0.00158 D77 3.13904 0.00004 0.00000 -0.00134 -0.00134 3.13769 D78 3.13991 0.00009 0.00000 0.00561 0.00561 -3.13767 D79 0.00005 0.00000 0.00000 0.00156 0.00156 0.00161 D80 -2.11512 0.00011 0.00000 0.01174 0.01173 -2.10339 D81 -0.00013 -0.00015 0.00000 -0.00472 -0.00471 -0.00484 D82 -3.13929 -0.00007 0.00000 -0.00231 -0.00231 3.14158 D83 3.13880 -0.00003 0.00000 -0.00246 -0.00245 3.13635 D84 -0.00037 0.00005 0.00000 -0.00005 -0.00005 -0.00041 Item Value Threshold Converged? Maximum Force 0.005276 0.000450 NO RMS Force 0.000572 0.000300 NO Maximum Displacement 0.872101 0.001800 NO RMS Displacement 0.149450 0.001200 NO Predicted change in Energy=-9.886578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.965282 -1.068893 -0.621915 2 8 0 -6.264777 -0.315973 0.371950 3 6 0 -4.932093 -0.071008 0.175699 4 6 0 -4.201838 -0.502477 -0.942714 5 6 0 -2.839879 -0.194351 -1.038790 6 6 0 -2.177984 0.538252 -0.044501 7 6 0 -0.700998 0.876681 -0.157899 8 6 0 0.187085 -0.350811 -0.220303 9 6 0 1.635690 -0.166636 -0.196784 10 6 0 2.278614 0.944384 0.418936 11 6 0 3.657576 1.036706 0.504329 12 6 0 4.459258 0.010671 -0.030215 13 6 0 3.863086 -1.104917 -0.650671 14 6 0 2.484533 -1.180833 -0.727276 15 1 0 2.028913 -2.044995 -1.211971 16 1 0 4.490259 -1.889745 -1.066117 17 7 0 5.884523 0.105096 0.049485 18 8 0 6.578930 -0.813075 -0.426656 19 8 0 6.396030 1.102143 0.593809 20 1 0 4.129330 1.895905 0.974446 21 1 0 1.680680 1.753404 0.833847 22 1 0 -0.113405 -1.010828 -1.045641 23 1 0 -0.434336 1.481034 0.723082 24 6 0 -2.929794 0.967249 1.060895 25 6 0 -4.287185 0.668823 1.178672 26 1 0 -4.862072 1.006500 2.040819 27 1 0 -2.445793 1.547737 1.847871 28 1 0 -2.291006 -0.533486 -1.917415 29 1 0 -4.674971 -1.073253 -1.738004 30 1 0 -7.996576 -1.143873 -0.265288 31 1 0 -6.948548 -0.554461 -1.593713 32 1 0 -6.538667 -2.076755 -0.728989 33 8 0 -0.456281 1.687076 -1.348069 34 1 0 -1.063663 2.439451 -1.325967 35 1 0 -0.087291 -1.067974 0.828869 36 8 0 -0.350456 -1.840423 1.917154 37 1 0 -1.313091 -1.815202 2.000867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430162 0.000000 3 C 2.401213 1.369149 0.000000 4 C 2.839078 2.453333 1.403668 0.000000 5 C 4.237636 3.706063 2.422303 1.399680 0.000000 6 C 5.082770 4.195832 2.829276 2.446608 1.401221 7 C 6.575852 5.714787 4.348743 3.843682 2.549096 8 C 7.199534 6.479081 5.142089 4.450564 3.139572 9 C 8.658611 7.922319 6.579032 5.894568 4.554170 10 C 9.517682 8.635984 7.285909 6.778182 5.442486 11 C 10.887933 10.015006 8.667031 8.138390 6.790702 12 C 11.490678 10.736543 9.393963 8.724136 7.371340 13 C 10.828467 10.209887 8.894213 8.092665 6.775656 14 C 9.451066 8.860401 7.553371 6.724146 5.423980 15 H 9.066228 8.618794 7.367351 6.424494 5.211527 16 H 11.493500 10.964287 9.676292 8.802971 7.523699 17 N 12.920779 12.160870 10.818785 10.153239 8.797113 18 O 13.548035 12.878109 11.550634 10.797580 9.458937 19 O 13.591028 12.741911 11.396379 10.828227 9.468278 20 H 11.594344 10.643912 9.306778 8.878969 7.549315 21 H 9.210715 8.223500 6.891328 6.545929 5.266495 22 H 6.865212 6.350729 5.059119 4.121201 2.846110 23 H 7.138935 6.111183 4.789392 4.572008 3.420196 24 C 4.823162 3.639150 2.422963 2.791530 2.401266 25 C 3.665239 2.351913 1.403286 2.424770 2.785121 26 H 3.977550 2.549832 2.155134 3.407989 3.874957 27 H 5.776883 4.498488 3.405611 3.882582 3.394552 28 H 4.879943 4.591226 3.401522 2.145293 1.090072 29 H 2.547783 2.748246 2.175514 1.087256 2.151495 30 H 1.093787 2.022528 3.276670 3.907727 5.300133 31 H 1.099686 2.094815 2.725919 2.823281 4.161583 32 H 1.099660 2.094621 2.724438 2.825739 4.161785 33 O 7.105615 6.380383 5.044365 4.357482 3.052370 34 H 6.901686 6.125918 4.849964 4.318561 3.189722 35 H 7.029334 6.239841 4.989256 4.515284 3.439202 36 O 7.127276 6.300063 5.211036 4.980169 4.200522 37 H 6.275606 5.424044 4.412553 4.328137 3.767990 6 7 8 9 10 6 C 0.000000 7 C 1.519500 0.000000 8 C 2.532763 1.516351 0.000000 9 C 3.881258 2.559323 1.460456 0.000000 10 C 4.498997 3.035689 2.541781 1.423667 0.000000 11 C 5.882467 4.411499 3.807178 2.455120 1.384685 12 C 6.658192 5.233977 4.291651 2.834028 2.414283 13 C 6.289831 5.000042 3.777152 2.459202 2.802543 14 C 5.016024 3.834731 2.494840 1.424974 2.423376 15 H 5.072882 4.135175 2.691839 2.171051 3.414468 16 H 7.169681 5.952069 4.647691 3.445781 3.889607 17 N 8.074680 6.633810 5.722013 4.264629 3.720682 18 O 8.868803 7.478292 6.411861 4.990625 4.721907 19 O 8.616213 7.140287 6.428441 4.989556 4.124146 20 H 6.531744 5.064888 4.692170 3.441525 2.153865 21 H 4.139731 2.724811 2.787432 2.179628 1.088205 22 H 2.768467 2.167034 1.098681 2.119564 3.419004 23 H 2.125636 1.101126 2.152160 2.801068 2.782193 24 C 1.403980 2.541888 3.618520 4.869405 5.247871 25 C 2.441707 3.832801 4.797486 6.137616 6.615349 26 H 3.431056 4.708051 5.696398 6.971659 7.322824 27 H 2.161448 2.741850 3.848880 4.876290 4.972515 28 H 2.160833 2.759093 3.009068 4.302801 5.340792 29 H 3.420503 4.700153 5.144407 6.559098 7.554839 30 H 6.060883 7.570972 8.222121 9.681954 10.507545 31 H 5.133455 6.568227 7.269455 8.705801 9.562312 32 H 5.130531 6.567138 6.962283 8.411416 9.390924 33 O 2.446088 1.460524 2.416353 3.022921 3.339693 34 H 2.549200 1.984479 3.251526 3.918322 4.055949 35 H 2.777361 2.265399 1.300141 2.198417 3.132911 36 O 3.584138 3.436769 2.660191 3.348891 4.112397 37 H 3.235786 3.504448 3.054269 4.030229 4.797724 11 12 13 14 15 11 C 0.000000 12 C 1.407543 0.000000 13 C 2.441886 1.408873 0.000000 14 C 2.794702 2.409381 1.382766 0.000000 15 H 3.885243 3.395422 2.136117 1.090548 0.000000 16 H 3.424000 2.164633 1.087151 2.154137 2.470547 17 N 2.456435 1.430611 2.457754 3.717109 4.591284 18 O 3.580884 2.308405 2.740650 4.121857 4.778808 19 O 2.740697 2.309070 3.582687 4.717738 5.677766 20 H 1.087100 2.161551 3.422985 3.881693 4.972210 21 H 2.128463 3.391787 3.890590 3.419508 4.328334 22 H 4.562356 4.794142 3.997166 2.622888 2.384679 23 H 4.121774 5.164948 5.200209 4.208191 4.716451 24 C 6.611205 7.530183 7.305242 6.093173 6.231237 25 C 7.981810 8.854086 8.539296 7.273928 7.278261 26 H 8.657142 9.600419 9.371797 8.149809 8.208407 27 H 6.270356 7.319119 7.285688 6.195530 6.503334 28 H 6.611805 7.030199 6.309043 4.963996 4.630768 29 H 8.883204 9.355510 8.607074 7.231296 6.794340 30 H 11.881350 12.511435 11.865986 10.491350 10.110324 31 H 10.928104 11.528310 10.866635 9.493475 9.108360 32 H 10.732105 11.216059 10.447348 9.067570 8.581242 33 O 4.558309 5.358134 5.190234 4.154356 4.485875 34 H 5.254309 6.170948 6.106670 5.104369 5.448603 35 H 4.308019 4.751064 4.218517 3.008090 3.098050 36 O 5.132082 5.509277 4.988850 3.932586 3.936327 37 H 5.922882 6.385852 5.859007 4.718806 4.641564 16 17 18 19 20 16 H 0.000000 17 N 2.677299 0.000000 18 O 2.435297 1.245773 0.000000 19 O 3.916467 1.245806 2.177811 0.000000 20 H 4.315706 2.672687 3.911803 2.431640 0.000000 21 H 4.977563 4.583060 5.671731 4.766160 2.456819 22 H 4.686859 6.198365 6.723808 7.037413 5.525455 23 H 6.230171 6.501916 7.467981 6.842088 4.589374 24 C 8.230662 8.913947 9.787656 9.338488 7.120471 25 C 9.414291 10.249707 11.083571 10.707983 8.507947 26 H 10.271679 10.966642 11.844653 11.351116 9.097994 27 H 8.271423 8.643470 9.601694 8.941424 6.642013 28 H 6.967762 8.433015 8.998683 9.189457 7.448860 29 H 9.226026 10.774346 11.333032 11.521144 9.679308 30 H 12.534700 13.940728 14.580152 14.592112 12.562435 31 H 11.528558 12.954644 13.580190 13.623779 11.632674 32 H 11.035663 12.637331 13.181792 13.385125 11.510425 33 O 6.110762 6.682934 7.522895 7.146132 5.144464 34 H 7.046666 7.457772 8.354454 7.817988 5.705656 35 H 5.021976 6.135641 6.788212 6.840915 5.156129 36 O 5.686375 6.793246 7.386831 7.478302 5.909089 37 H 6.564360 7.700719 8.317519 8.361893 6.666768 21 22 23 24 25 21 H 0.000000 22 H 3.793704 0.000000 23 H 2.135356 3.072580 0.000000 24 C 4.682527 4.035137 2.570098 0.000000 25 C 6.075412 5.018888 3.963797 1.394790 0.000000 26 H 6.694942 6.012128 4.643970 2.166907 1.089870 27 H 4.254212 4.512061 2.305550 1.091125 2.147333 28 H 5.345428 2.393698 3.804962 3.395672 3.875053 29 H 7.416111 4.614233 5.528499 3.878547 3.419387 30 H 10.161279 7.922817 8.065635 5.646935 4.373839 31 H 9.256503 6.872251 7.207339 5.051032 4.033038 32 H 9.201643 6.520772 7.213129 5.049120 4.030701 33 O 3.054793 2.736368 2.081490 3.526971 4.700753 34 H 3.559055 3.589706 2.348024 3.368521 4.449655 35 H 3.329552 1.875562 2.574699 3.503683 4.558282 36 O 4.267863 3.085867 3.530569 3.907581 4.726469 37 H 4.802035 3.371568 3.642816 3.352508 3.961265 26 27 28 29 30 26 H 0.000000 27 H 2.483660 0.000000 28 H 4.964832 4.304977 0.000000 29 H 4.317393 4.969640 2.450883 0.000000 30 H 4.446049 6.520843 5.971233 3.634134 0.000000 31 H 4.472114 6.044712 4.668824 2.336475 1.791781 32 H 4.470937 6.043904 4.672971 2.344886 1.791866 33 O 5.599887 3.767175 2.936200 5.056561 8.126668 34 H 5.274136 3.574729 3.270250 5.054741 7.875946 35 H 5.345166 3.666449 3.561476 5.256964 7.984969 36 O 5.336192 3.984328 4.491963 5.714032 7.981941 37 H 4.534189 3.551870 4.236985 5.082507 7.089084 31 32 33 34 35 31 H 0.000000 32 H 1.798090 0.000000 33 O 6.872726 7.179492 0.000000 34 H 6.608106 7.122371 0.967196 0.000000 35 H 7.294480 6.713033 3.530654 4.230680 0.000000 36 O 7.583845 6.734381 4.807924 5.416993 1.360256 37 H 6.802121 5.901455 4.920919 5.406672 1.853244 36 37 36 O 0.000000 37 H 0.966597 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.985829 -0.975044 -0.441795 2 8 0 -6.264131 -0.079669 0.408393 3 6 0 -4.926177 0.093959 0.175367 4 6 0 -4.209772 -0.542566 -0.850247 5 6 0 -2.840715 -0.290178 -0.995462 6 6 0 -2.158125 0.586240 -0.141422 7 6 0 -0.673357 0.862566 -0.308709 8 6 0 0.183333 -0.379284 -0.156351 9 6 0 1.636176 -0.230469 -0.162184 10 6 0 2.308416 0.953624 0.253561 11 6 0 3.689473 1.024447 0.324406 12 6 0 4.463715 -0.098434 -0.023251 13 6 0 3.838085 -1.289024 -0.442780 14 6 0 2.457872 -1.342185 -0.507804 15 1 0 1.979421 -2.265306 -0.836783 16 1 0 4.444249 -2.149418 -0.715149 17 7 0 5.891099 -0.027694 0.041713 18 8 0 6.560964 -1.031567 -0.267266 19 8 0 6.428917 1.035161 0.406572 20 1 0 4.183892 1.939755 0.639915 21 1 0 1.732091 1.837007 0.521279 22 1 0 -0.135723 -1.164170 -0.855820 23 1 0 -0.389386 1.603112 0.455117 24 6 0 -2.896174 1.218627 0.871757 25 6 0 -4.260366 0.979425 1.036679 26 1 0 -4.824445 1.475396 1.826391 27 1 0 -2.395765 1.913942 1.547540 28 1 0 -2.302718 -0.789776 -1.801203 29 1 0 -4.699092 -1.230029 -1.535876 30 1 0 -8.017810 -0.961203 -0.079587 31 1 0 -6.958503 -0.636844 -1.487827 32 1 0 -6.585029 -1.996699 -0.372283 33 8 0 -0.411192 1.448694 -1.620522 34 1 0 -0.999350 2.208672 -1.729936 35 1 0 -0.106475 -0.897224 1.000418 36 8 0 -0.386374 -1.463126 2.205287 37 1 0 -1.347860 -1.399511 2.281506 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0594924 0.0963110 0.0951098 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1549.7686592105 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.28D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.54D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998839 0.048176 0.000024 -0.000014 Ang= 5.52 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25544172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2791. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 2272 1857. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1223. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1839 1204. Error on total polarization charges = 0.02718 SCF Done: E(RB3LYP) = -1012.24860162 A.U. after 17 cycles NFock= 17 Conv=0.40D-08 -V/T= 2.0062 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 -0.000003328 0.000021982 -0.000006396 2 8 0.000003714 -0.000017870 0.000005696 3 6 -0.000005729 0.000004286 -0.000012466 4 6 0.000000704 -0.000009448 0.000001154 5 6 -0.000036327 0.000075382 -0.000040843 6 6 0.000001557 -0.000184920 -0.000141398 7 6 0.000119755 0.000181531 -0.000123800 8 6 -0.000044618 -0.000352422 -0.000113808 9 6 -0.000104743 0.000140740 -0.000126858 10 6 -0.000019745 -0.000063702 0.000176526 11 6 -0.000018874 0.000004332 -0.000002158 12 6 0.000016995 0.000005946 -0.000014956 13 6 -0.000002721 -0.000008205 0.000019927 14 6 -0.000038384 0.000090865 -0.000091124 15 1 -0.000003092 -0.000008553 -0.000023580 16 1 -0.000006686 0.000010066 -0.000014663 17 7 -0.000021256 -0.000012535 0.000013984 18 8 0.000042124 0.000017708 -0.000026313 19 8 -0.000029129 -0.000010447 0.000018561 20 1 0.000008047 0.000000596 0.000003073 21 1 -0.000034577 0.000001410 -0.000027033 22 1 -0.000026434 -0.000243231 0.000193455 23 1 -0.000202353 0.000016928 0.000065175 24 6 0.000052326 -0.000095714 0.000056918 25 6 0.000008645 0.000024986 -0.000005828 26 1 0.000004058 -0.000014002 0.000009076 27 1 0.000009880 -0.000037483 0.000030820 28 1 -0.000040022 0.000025459 -0.000013773 29 1 -0.000003640 0.000013715 -0.000007419 30 1 0.000000212 -0.000000253 0.000001159 31 1 0.000002363 0.000003795 0.000001381 32 1 -0.000001327 0.000001268 -0.000008951 33 8 0.000167691 0.000002239 -0.000010677 34 1 0.000017319 0.000051072 0.000074329 35 1 0.000266613 0.000267785 0.000175021 36 8 -0.000080389 -0.000006874 -0.000135074 37 1 0.000001370 0.000103568 0.000100865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352422 RMS 0.000084660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257103 RMS 0.000076370 Search for a saddle point. Step number 109 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 34 38 39 41 42 43 46 47 48 49 51 52 53 56 57 58 59 60 61 62 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 84 85 86 87 88 89 90 104 105 106 107 108 109 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05998 0.00060 0.00149 0.00306 0.00395 Eigenvalues --- 0.00477 0.00585 0.00667 0.01367 0.01484 Eigenvalues --- 0.01704 0.01717 0.01792 0.01810 0.01839 Eigenvalues --- 0.01997 0.02050 0.02103 0.02155 0.02290 Eigenvalues --- 0.02330 0.02401 0.02493 0.02567 0.02752 Eigenvalues --- 0.02799 0.02817 0.02866 0.03217 0.04191 Eigenvalues --- 0.04360 0.05294 0.05460 0.06406 0.06557 Eigenvalues --- 0.07655 0.07814 0.08309 0.08406 0.09459 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11399 Eigenvalues --- 0.11739 0.11753 0.12336 0.12456 0.12556 Eigenvalues --- 0.12804 0.15275 0.16141 0.17153 0.17315 Eigenvalues --- 0.17828 0.18083 0.18217 0.18418 0.18852 Eigenvalues --- 0.19432 0.19831 0.20895 0.21797 0.21936 Eigenvalues --- 0.22147 0.24296 0.25591 0.27993 0.29331 Eigenvalues --- 0.32082 0.32688 0.33003 0.33155 0.33958 Eigenvalues --- 0.34110 0.34299 0.34550 0.35491 0.35680 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36524 Eigenvalues --- 0.36714 0.36786 0.37439 0.39417 0.40383 Eigenvalues --- 0.41154 0.41964 0.44204 0.44869 0.45271 Eigenvalues --- 0.45903 0.46428 0.49084 0.49885 0.50256 Eigenvalues --- 0.51798 0.52326 0.52371 0.52582 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 D33 A30 1 0.82121 -0.52493 0.06055 0.05509 0.05442 D39 D36 D44 D35 R17 1 0.05399 0.05138 0.05135 -0.04943 0.04917 RFO step: Lambda0=4.270125330D-10 Lambda=-2.82311238D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10840284 RMS(Int)= 0.00309201 Iteration 2 RMS(Cart)= 0.00510002 RMS(Int)= 0.00001863 Iteration 3 RMS(Cart)= 0.00001940 RMS(Int)= 0.00001455 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70261 -0.00001 0.00000 -0.00033 -0.00033 2.70228 R2 2.06696 0.00000 0.00000 0.00004 0.00004 2.06700 R3 2.07811 -0.00000 0.00000 0.00010 0.00010 2.07821 R4 2.07806 -0.00000 0.00000 0.00003 0.00003 2.07809 R5 2.58732 -0.00000 0.00000 0.00045 0.00045 2.58777 R6 2.65255 0.00001 0.00000 -0.00040 -0.00040 2.65215 R7 2.65183 -0.00001 0.00000 0.00037 0.00036 2.65219 R8 2.64501 0.00002 0.00000 0.00082 0.00082 2.64583 R9 2.05462 -0.00000 0.00000 0.00001 0.00001 2.05463 R10 2.64792 0.00003 0.00000 -0.00094 -0.00094 2.64698 R11 2.05994 -0.00002 0.00000 0.00008 0.00008 2.06002 R12 2.87144 0.00004 0.00000 0.00078 0.00078 2.87222 R13 2.65314 -0.00001 0.00000 -0.00004 -0.00003 2.65310 R14 2.86549 0.00000 0.00000 0.00310 0.00310 2.86859 R15 2.08083 0.00002 0.00000 0.00044 0.00045 2.08127 R16 2.75999 0.00003 0.00000 -0.00541 -0.00541 2.75458 R17 2.75986 -0.00019 0.00000 -0.00186 -0.00186 2.75801 R18 2.07621 0.00001 0.00000 0.00002 0.00002 2.07623 R19 2.45691 -0.00013 0.00000 -0.00409 -0.00409 2.45282 R20 2.69034 -0.00004 0.00000 0.00032 0.00032 2.69066 R21 2.69281 -0.00004 0.00000 -0.00092 -0.00092 2.69189 R22 2.61667 -0.00002 0.00000 -0.00069 -0.00069 2.61599 R23 2.05641 0.00001 0.00000 -0.00002 -0.00002 2.05639 R24 2.65987 0.00001 0.00000 0.00069 0.00069 2.66056 R25 2.05432 0.00000 0.00000 0.00002 0.00002 2.05434 R26 2.66238 0.00002 0.00000 -0.00021 -0.00021 2.66217 R27 2.70346 -0.00001 0.00000 -0.00029 -0.00029 2.70317 R28 2.61305 0.00001 0.00000 0.00052 0.00052 2.61357 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05441 R30 2.06084 0.00002 0.00000 0.00017 0.00017 2.06101 R31 2.35417 0.00002 0.00000 0.00020 0.00020 2.35437 R32 2.35423 -0.00001 0.00000 0.00008 0.00008 2.35431 R33 3.93345 -0.00002 0.00000 -0.00232 -0.00233 3.93112 R34 2.63577 -0.00003 0.00000 -0.00041 -0.00041 2.63536 R35 2.06193 0.00001 0.00000 -0.00002 -0.00002 2.06191 R36 2.05956 0.00000 0.00000 0.00003 0.00003 2.05959 R37 1.82774 0.00003 0.00000 0.00017 0.00017 1.82791 R38 2.57051 -0.00007 0.00000 0.00331 0.00331 2.57382 R39 1.82660 0.00001 0.00000 0.00006 0.00006 1.82666 A1 1.84557 -0.00001 0.00000 0.00001 0.00001 1.84558 A2 1.93948 -0.00001 0.00000 -0.00024 -0.00024 1.93924 A3 1.93923 0.00001 0.00000 0.00048 0.00048 1.93971 A4 1.91192 0.00000 0.00000 0.00020 0.00020 1.91212 A5 1.91209 0.00000 0.00000 -0.00020 -0.00020 1.91189 A6 1.91431 -0.00000 0.00000 -0.00024 -0.00024 1.91406 A7 2.06161 0.00002 0.00000 -0.00005 -0.00005 2.06156 A8 2.17196 0.00002 0.00000 0.00034 0.00034 2.17230 A9 2.02551 -0.00002 0.00000 -0.00047 -0.00047 2.02504 A10 2.08570 0.00000 0.00000 0.00013 0.00013 2.08583 A11 2.08662 0.00000 0.00000 0.00003 0.00003 2.08665 A12 2.11506 -0.00000 0.00000 -0.00006 -0.00006 2.11500 A13 2.08150 -0.00000 0.00000 0.00004 0.00003 2.08154 A14 2.12472 -0.00002 0.00000 -0.00069 -0.00069 2.12403 A15 2.06779 -0.00002 0.00000 0.00217 0.00216 2.06996 A16 2.09065 0.00004 0.00000 -0.00150 -0.00151 2.08915 A17 2.12075 0.00020 0.00000 -0.00077 -0.00079 2.11996 A18 2.05498 -0.00001 0.00000 0.00105 0.00104 2.05602 A19 2.10738 -0.00019 0.00000 -0.00016 -0.00018 2.10720 A20 1.97367 -0.00004 0.00000 -0.01031 -0.01033 1.96334 A21 1.87332 -0.00002 0.00000 -0.00144 -0.00148 1.87184 A22 1.92545 0.00006 0.00000 0.00754 0.00755 1.93300 A23 1.91281 -0.00003 0.00000 -0.00052 -0.00055 1.91226 A24 1.89389 0.00007 0.00000 0.00367 0.00369 1.89758 A25 2.06937 -0.00025 0.00000 -0.00475 -0.00480 2.06457 A26 1.93588 0.00020 0.00000 0.00467 0.00468 1.94057 A27 1.86473 -0.00015 0.00000 -0.01131 -0.01135 1.85338 A28 1.93814 0.00005 0.00000 0.00753 0.00754 1.94568 A29 1.83992 0.00013 0.00000 -0.00206 -0.00215 1.83777 A30 1.78965 0.00005 0.00000 0.00590 0.00592 1.79558 A31 2.15713 -0.00014 0.00000 -0.00470 -0.00470 2.15243 A32 2.08875 0.00009 0.00000 0.00359 0.00359 2.09234 A33 2.03468 0.00005 0.00000 0.00099 0.00099 2.03567 A34 2.12755 -0.00002 0.00000 -0.00046 -0.00046 2.12709 A35 2.09087 -0.00003 0.00000 -0.00143 -0.00143 2.08944 A36 2.06476 0.00005 0.00000 0.00188 0.00188 2.06663 A37 2.08884 -0.00000 0.00000 -0.00010 -0.00011 2.08874 A38 2.10776 0.00001 0.00000 0.00050 0.00050 2.10826 A39 2.08656 -0.00001 0.00000 -0.00041 -0.00041 2.08616 A40 2.09838 0.00000 0.00000 0.00018 0.00018 2.09856 A41 2.09227 -0.00006 0.00000 -0.00067 -0.00067 2.09161 A42 2.09252 0.00006 0.00000 0.00048 0.00049 2.09300 A43 2.08258 -0.00001 0.00000 0.00001 0.00001 2.08259 A44 2.08956 0.00001 0.00000 0.00013 0.00013 2.08970 A45 2.11103 -0.00000 0.00000 -0.00014 -0.00014 2.11089 A46 2.13433 -0.00003 0.00000 -0.00062 -0.00062 2.13371 A47 2.07210 0.00002 0.00000 0.00047 0.00047 2.07257 A48 2.07675 0.00001 0.00000 0.00015 0.00015 2.07690 A49 2.07760 0.00007 0.00000 0.00075 0.00075 2.07835 A50 2.07855 -0.00007 0.00000 -0.00051 -0.00051 2.07803 A51 2.12703 -0.00001 0.00000 -0.00024 -0.00024 2.12680 A52 2.12026 0.00002 0.00000 -0.00052 -0.00052 2.11975 A53 2.08621 -0.00001 0.00000 0.00034 0.00033 2.08654 A54 2.07671 -0.00001 0.00000 0.00019 0.00018 2.07690 A55 2.09404 -0.00000 0.00000 0.00002 0.00002 2.09406 A56 2.07867 0.00000 0.00000 -0.00010 -0.00010 2.07857 A57 2.11046 -0.00000 0.00000 0.00008 0.00008 2.11053 A58 1.88366 -0.00003 0.00000 -0.00095 -0.00104 1.88262 A59 1.63172 -0.00006 0.00000 -0.01820 -0.01811 1.61361 A60 1.82053 0.00004 0.00000 -0.00219 -0.00219 1.81834 A61 3.15736 -0.00019 0.00000 -0.01397 -0.01397 3.14340 A62 3.12229 0.00018 0.00000 -0.00105 -0.00105 3.12124 D1 3.14005 0.00000 0.00000 0.00273 0.00273 -3.14040 D2 -1.06993 -0.00000 0.00000 0.00285 0.00285 -1.06708 D3 1.06678 -0.00000 0.00000 0.00270 0.00270 1.06948 D4 0.00691 -0.00004 0.00000 -0.00791 -0.00791 -0.00101 D5 -3.13931 -0.00005 0.00000 -0.00931 -0.00931 3.13456 D6 -3.14111 -0.00002 0.00000 -0.00209 -0.00209 3.13999 D7 0.00022 -0.00000 0.00000 -0.00037 -0.00037 -0.00016 D8 0.00526 -0.00001 0.00000 -0.00064 -0.00064 0.00462 D9 -3.13660 0.00001 0.00000 0.00107 0.00107 -3.13552 D10 -3.13987 0.00003 0.00000 0.00307 0.00307 -3.13680 D11 -0.00302 0.00002 0.00000 0.00126 0.00126 -0.00176 D12 -0.00266 0.00002 0.00000 0.00174 0.00174 -0.00092 D13 3.13419 0.00001 0.00000 -0.00007 -0.00007 3.13412 D14 -0.00048 -0.00002 0.00000 -0.00145 -0.00145 -0.00193 D15 -3.13590 0.00003 0.00000 0.00324 0.00324 -3.13265 D16 3.14137 -0.00004 0.00000 -0.00314 -0.00314 3.13824 D17 0.00596 0.00002 0.00000 0.00155 0.00156 0.00751 D18 -3.13540 0.00006 0.00000 -0.00771 -0.00771 3.14007 D19 -0.00674 0.00003 0.00000 0.00236 0.00236 -0.00438 D20 -0.00006 0.00001 0.00000 -0.01245 -0.01244 -0.01251 D21 3.12860 -0.00002 0.00000 -0.00237 -0.00237 3.12623 D22 -1.06398 -0.00023 0.00000 -0.11820 -0.11818 -1.18217 D23 3.10747 -0.00016 0.00000 -0.11017 -0.11018 2.99730 D24 1.06053 -0.00012 0.00000 -0.11516 -0.11517 0.94536 D25 2.09093 -0.00021 0.00000 -0.12858 -0.12856 1.96236 D26 -0.02080 -0.00013 0.00000 -0.12055 -0.12056 -0.14136 D27 -2.06775 -0.00009 0.00000 -0.12554 -0.12555 -2.19330 D28 0.00941 -0.00002 0.00000 -0.00123 -0.00123 0.00818 D29 -3.13178 -0.00003 0.00000 -0.00175 -0.00175 -3.13353 D30 3.13818 -0.00004 0.00000 0.00876 0.00876 -3.13625 D31 -0.00301 -0.00005 0.00000 0.00824 0.00824 0.00523 D32 -3.03712 -0.00004 0.00000 -0.04764 -0.04766 -3.08479 D33 0.97311 -0.00007 0.00000 -0.05914 -0.05916 0.91395 D34 -0.96440 -0.00014 0.00000 -0.06230 -0.06228 -1.02668 D35 -0.94792 -0.00011 0.00000 -0.05656 -0.05657 -1.00450 D36 3.06231 -0.00014 0.00000 -0.06806 -0.06806 2.99424 D37 1.12480 -0.00022 0.00000 -0.07122 -0.07119 1.05361 D38 1.10391 -0.00014 0.00000 -0.05299 -0.05301 1.05090 D39 -1.16905 -0.00017 0.00000 -0.06449 -0.06450 -1.23355 D40 -3.10656 -0.00025 0.00000 -0.06765 -0.06762 3.10901 D41 0.91265 0.00002 0.00000 0.04303 0.04303 0.95567 D42 3.08373 0.00007 0.00000 0.03756 0.03757 3.12130 D43 0.47787 0.00001 0.00000 0.02423 0.02423 0.50210 D44 -2.74419 0.00001 0.00000 0.02241 0.02241 -2.72179 D45 2.74980 0.00011 0.00000 0.03444 0.03444 2.78424 D46 -0.47226 0.00011 0.00000 0.03262 0.03261 -0.43965 D47 -1.60773 0.00025 0.00000 0.04350 0.04350 -1.56423 D48 1.45339 0.00026 0.00000 0.04168 0.04168 1.49507 D49 0.73226 0.00007 0.00000 -0.14702 -0.14703 0.58523 D50 2.95127 -0.00025 0.00000 -0.15847 -0.15845 2.79282 D51 -1.30741 -0.00008 0.00000 -0.14733 -0.14733 -1.45474 D52 3.05962 0.00000 0.00000 -0.00327 -0.00326 3.05635 D53 -0.08749 -0.00001 0.00000 -0.00531 -0.00530 -0.09279 D54 -0.00380 -0.00000 0.00000 -0.00162 -0.00162 -0.00542 D55 3.13228 -0.00001 0.00000 -0.00366 -0.00366 3.12862 D56 -3.06275 -0.00000 0.00000 0.00188 0.00189 -3.06086 D57 0.08116 0.00001 0.00000 0.00239 0.00240 0.08355 D58 0.00390 -0.00001 0.00000 -0.00008 -0.00008 0.00382 D59 -3.13538 0.00001 0.00000 0.00042 0.00042 -3.13496 D60 0.00141 0.00001 0.00000 0.00200 0.00200 0.00341 D61 3.13652 -0.00000 0.00000 0.00049 0.00049 3.13700 D62 -3.13475 0.00002 0.00000 0.00402 0.00403 -3.13073 D63 0.00036 0.00001 0.00000 0.00251 0.00251 0.00287 D64 0.00111 -0.00001 0.00000 -0.00068 -0.00068 0.00043 D65 3.13591 -0.00001 0.00000 -0.00039 -0.00039 3.13552 D66 -3.13408 0.00000 0.00000 0.00081 0.00081 -3.13327 D67 0.00072 0.00000 0.00000 0.00110 0.00110 0.00182 D68 -0.00102 -0.00000 0.00000 -0.00097 -0.00097 -0.00199 D69 3.13513 -0.00001 0.00000 -0.00057 -0.00057 3.13456 D70 -3.13582 -0.00000 0.00000 -0.00125 -0.00125 -3.13707 D71 0.00033 -0.00001 0.00000 -0.00086 -0.00086 -0.00053 D72 3.13943 0.00003 0.00000 0.01886 0.01886 -3.12489 D73 -0.00112 0.00002 0.00000 0.01870 0.01870 0.01759 D74 -0.00893 0.00003 0.00000 0.01915 0.01915 0.01022 D75 3.13371 0.00002 0.00000 0.01899 0.01899 -3.13049 D76 -0.00158 0.00001 0.00000 0.00135 0.00135 -0.00024 D77 3.13769 -0.00000 0.00000 0.00084 0.00084 3.13853 D78 -3.13767 0.00001 0.00000 0.00095 0.00094 -3.13672 D79 0.00161 -0.00000 0.00000 0.00044 0.00044 0.00205 D80 -2.10339 -0.00002 0.00000 -0.03332 -0.03336 -2.13674 D81 -0.00484 -0.00001 0.00000 -0.00079 -0.00079 -0.00563 D82 3.14158 -0.00000 0.00000 0.00105 0.00105 -3.14055 D83 3.13635 -0.00000 0.00000 -0.00028 -0.00028 3.13607 D84 -0.00041 0.00001 0.00000 0.00157 0.00157 0.00116 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.532639 0.001800 NO RMS Displacement 0.108526 0.001200 NO Predicted change in Energy=-1.698366D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.973478 -1.040241 -0.701285 2 8 0 -6.257969 -0.388127 0.351168 3 6 0 -4.928169 -0.123106 0.159798 4 6 0 -4.212675 -0.449071 -1.002744 5 6 0 -2.852715 -0.127707 -1.089613 6 6 0 -2.180399 0.516595 -0.043242 7 6 0 -0.703402 0.861232 -0.142438 8 6 0 0.181305 -0.372257 -0.152431 9 6 0 1.628630 -0.185290 -0.171327 10 6 0 2.278145 0.949855 0.391597 11 6 0 3.657740 1.050543 0.445661 12 6 0 4.453348 0.010034 -0.070635 13 6 0 3.850145 -1.128490 -0.640301 14 6 0 2.470425 -1.213514 -0.684451 15 1 0 2.009057 -2.095997 -1.129264 16 1 0 4.472413 -1.924076 -1.042444 17 7 0 5.879254 0.113765 -0.023343 18 8 0 6.569556 -0.807105 -0.500518 19 8 0 6.395834 1.122139 0.494792 20 1 0 4.135360 1.927364 0.875626 21 1 0 1.683234 1.770615 0.787327 22 1 0 -0.142129 -1.086656 -0.921942 23 1 0 -0.454666 1.486454 0.729472 24 6 0 -2.917023 0.840382 1.107261 25 6 0 -4.271182 0.525613 1.216814 26 1 0 -4.835019 0.781892 2.113623 27 1 0 -2.423526 1.349425 1.936636 28 1 0 -2.314108 -0.380440 -2.003056 29 1 0 -4.695776 -0.946568 -1.840149 30 1 0 -7.999934 -1.148935 -0.339357 31 1 0 -6.968862 -0.433531 -1.618515 32 1 0 -6.550701 -2.033244 -0.912228 33 8 0 -0.434328 1.639794 -1.345025 34 1 0 -1.016858 2.411938 -1.335173 35 1 0 -0.067789 -1.005267 0.953007 36 8 0 -0.323456 -1.693537 2.100169 37 1 0 -1.261760 -1.533342 2.268362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429987 0.000000 3 C 2.401226 1.369389 0.000000 4 C 2.839436 2.453573 1.403456 0.000000 5 C 4.238420 3.706673 2.422511 1.400111 0.000000 6 C 5.082359 4.195314 2.828548 2.446078 1.400724 7 C 6.575847 5.714696 4.348439 3.843437 2.548467 8 C 7.206827 6.458955 5.125064 4.476158 3.184869 9 C 8.660719 7.906489 6.565449 5.906070 4.574824 10 C 9.526143 8.640432 7.289440 6.784682 5.448013 11 C 10.895396 10.019979 8.670467 8.141876 6.792007 12 C 11.492308 10.727010 9.385291 8.728089 7.378064 13 C 10.824154 10.183570 8.871851 8.099508 6.792037 14 C 9.445507 8.828285 7.526017 6.734204 5.447839 15 H 9.054486 8.570426 7.326601 6.437260 5.245241 16 H 11.485033 10.928970 9.646752 8.809538 7.542324 17 N 12.922231 12.153367 10.811570 10.154951 8.800143 18 O 13.546528 12.862593 11.536964 10.799857 9.465083 19 O 13.595771 12.744420 11.397188 10.828285 9.466156 20 H 11.606016 10.661043 9.320107 8.880619 7.544447 21 H 9.222556 8.240940 6.905839 6.549282 5.263208 22 H 6.835069 6.285876 5.000476 4.120968 2.880099 23 H 7.136257 6.110278 4.788261 4.568310 3.415440 24 C 4.823111 3.639069 2.422953 2.791687 2.401580 25 C 3.665161 2.351932 1.403478 2.424844 2.785406 26 H 3.977044 2.549505 2.155256 3.407979 3.875258 27 H 5.776781 4.498416 3.405692 3.882730 3.394747 28 H 4.882589 4.593089 3.402569 2.147065 1.090114 29 H 2.548277 2.748486 2.175290 1.087262 2.151909 30 H 1.093809 2.022399 3.276770 3.908098 5.300911 31 H 1.099740 2.094536 2.724553 2.824179 4.161242 32 H 1.099678 2.094820 2.725890 2.825627 4.163849 33 O 7.096300 6.395649 5.056374 4.330868 3.006308 34 H 6.913804 6.176840 4.894869 4.302224 3.143321 35 H 7.101158 6.249911 5.003067 4.616751 3.563456 36 O 7.245532 6.323096 5.237812 5.128624 4.361615 37 H 6.456444 5.472590 4.458403 4.536923 3.972775 6 7 8 9 10 6 C 0.000000 7 C 1.519912 0.000000 8 C 2.525792 1.517992 0.000000 9 C 3.875274 2.556250 1.459473 0.000000 10 C 4.500601 3.030292 2.537850 1.423836 0.000000 11 C 5.882856 4.404686 3.803640 2.454638 1.384321 12 C 6.653115 5.227022 4.289894 2.833253 2.414214 13 C 6.279350 4.994161 3.777604 2.458595 2.802769 14 C 5.003458 3.830343 2.496163 1.424486 2.423844 15 H 5.055355 4.132367 2.695581 2.170983 3.415060 16 H 7.156478 5.946176 4.649072 3.445188 3.889828 17 N 8.069738 6.626029 5.720097 4.263701 3.720109 18 O 8.861320 7.470441 6.412489 4.990769 4.722180 19 O 8.614402 7.132551 6.424367 4.987918 4.122583 20 H 6.536314 5.058331 4.688253 3.441383 2.153847 21 H 4.146090 2.717991 2.780438 2.178891 1.088196 22 H 2.738078 2.171847 1.098692 2.124022 3.424980 23 H 2.125057 1.101363 2.153373 2.818916 2.805415 24 C 1.403962 2.542105 3.557661 4.832158 5.245372 25 C 2.441147 3.832657 4.744011 6.102466 6.614729 26 H 3.430664 4.708117 5.624105 6.923524 7.320566 27 H 2.161628 2.742209 3.756798 4.818592 4.965129 28 H 2.159496 2.756451 3.106762 4.351838 5.347227 29 H 3.420065 4.699937 5.192701 6.585030 7.563906 30 H 6.060418 7.570926 8.220148 9.678124 10.515613 31 H 5.129679 6.565912 7.299181 8.721975 9.563548 32 H 5.133844 6.569739 6.975390 8.418154 9.409960 33 O 2.450506 1.457661 2.418602 2.994044 3.293840 34 H 2.572011 1.981303 3.253647 3.885709 3.997057 35 H 2.787776 2.255620 1.297976 2.194157 3.105011 36 O 3.595432 3.420598 2.659844 3.353377 4.083511 37 H 3.223298 3.443501 3.048080 4.015430 4.713750 11 12 13 14 15 11 C 0.000000 12 C 1.407910 0.000000 13 C 2.442236 1.408762 0.000000 14 C 2.795143 2.409528 1.383042 0.000000 15 H 3.885776 3.395676 2.136529 1.090639 0.000000 16 H 3.424398 2.164615 1.087149 2.154301 2.470874 17 N 2.456144 1.430457 2.457869 3.717372 4.591790 18 O 3.581170 2.308864 2.741902 4.123333 4.780660 19 O 2.739470 2.308622 3.582499 4.717492 5.677831 20 H 1.087110 2.161638 3.423102 3.882135 4.972744 21 H 2.129299 3.392532 3.890814 3.419186 4.327837 22 H 4.569132 4.800611 4.002415 2.626392 2.385236 23 H 4.145172 5.187348 5.219732 4.224354 4.728507 24 C 6.611308 7.509945 7.261197 6.037658 6.155536 25 C 7.983610 8.834068 8.493579 7.217246 7.198494 26 H 8.659170 9.572904 9.309443 8.073436 8.101847 27 H 6.268503 7.287969 7.220776 6.114696 6.396754 28 H 6.611119 7.048772 6.357255 5.032344 4.732484 29 H 8.887891 9.367643 8.631656 7.263700 6.839688 30 H 11.889294 12.509982 11.853917 10.476243 10.084680 31 H 10.926480 11.535145 10.885347 9.517405 9.143642 32 H 10.750157 11.223741 10.443664 9.061156 8.562739 33 O 4.505419 5.307501 5.149441 4.124963 4.469096 34 H 5.184267 6.106664 6.058481 5.072325 5.433234 35 H 4.285245 4.745457 4.231315 3.027733 3.136691 36 O 5.110508 5.516556 5.024778 3.973701 4.003976 37 H 5.848092 6.365169 5.895405 4.769759 4.749598 16 17 18 19 20 16 H 0.000000 17 N 2.677791 0.000000 18 O 2.437071 1.245879 0.000000 19 O 3.916895 1.245848 2.177798 0.000000 20 H 4.315807 2.671789 3.911062 2.429643 0.000000 21 H 4.977783 4.583550 5.672683 4.765994 2.458717 22 H 4.691460 6.205284 6.730711 7.044918 5.532855 23 H 6.248800 6.524534 7.490859 6.864193 4.613469 24 C 8.177238 8.898356 9.761882 9.337227 7.139419 25 C 9.357119 10.234206 11.056535 10.708052 8.529435 26 H 10.193689 10.945715 11.807750 11.352023 9.127565 27 H 8.194187 8.620008 9.563779 8.939333 6.669239 28 H 7.025842 8.443618 9.019931 9.184774 7.430236 29 H 9.254596 10.782224 11.345561 11.521949 9.675944 30 H 12.516174 13.940091 14.574390 14.597661 12.577963 31 H 11.552331 12.958326 13.589637 13.619885 11.623180 32 H 11.024424 12.645298 13.183856 13.399586 11.535803 33 O 6.071971 6.628494 7.466920 7.092532 5.088815 34 H 7.001343 7.386397 8.283270 7.743407 5.627414 35 H 5.043756 6.129667 6.797526 6.820135 5.125698 36 O 5.738425 6.800681 7.420441 7.460169 5.872944 37 H 6.632861 7.678474 8.338083 8.296739 6.560877 21 22 23 24 25 21 H 0.000000 22 H 3.797045 0.000000 23 H 2.157477 3.073393 0.000000 24 C 4.704259 3.940961 2.573585 0.000000 25 C 6.098324 4.921663 3.965667 1.394571 0.000000 26 H 6.724898 5.893160 4.647556 2.166770 1.089888 27 H 4.285299 4.394397 2.313533 1.091113 2.147241 28 H 5.328416 2.526864 3.795989 3.395288 3.875388 29 H 7.414747 4.647411 5.523547 3.878708 3.419448 30 H 10.176292 7.879618 8.063420 5.646775 4.373713 31 H 9.246897 6.893190 7.185690 5.046792 4.029457 32 H 9.227974 6.478110 7.228077 5.053679 4.034448 33 O 3.008008 2.774511 2.080257 3.580020 4.746142 34 H 3.493823 3.629886 2.331382 3.470721 4.545491 35 H 3.286191 1.878186 2.531465 3.398286 4.481261 36 O 4.213159 3.087772 3.465309 3.759415 4.614053 37 H 4.667182 3.410445 3.484071 3.118111 3.794953 26 27 28 29 30 26 H 0.000000 27 H 2.483690 0.000000 28 H 4.965184 4.304135 0.000000 29 H 4.317323 4.969790 2.453443 0.000000 30 H 4.445434 6.520604 5.973868 3.634665 0.000000 31 H 4.467594 6.039711 4.670913 2.340780 1.791970 32 H 4.474855 6.049136 4.676579 2.341506 1.791776 33 O 5.662537 3.848445 2.836886 5.009427 8.125686 34 H 5.397185 3.716502 3.150603 5.006896 7.901571 35 H 5.221824 3.472981 3.764926 5.405870 8.038020 36 O 5.146079 3.700899 4.745880 5.933064 8.073177 37 H 4.260566 3.125713 4.547706 5.386709 7.235396 31 32 33 34 35 31 H 0.000000 32 H 1.797994 0.000000 33 O 6.861021 7.147625 0.000000 34 H 6.603282 7.110693 0.967287 0.000000 35 H 7.386773 6.823781 3.523018 4.220639 0.000000 36 O 7.718656 6.925931 4.795076 5.397899 1.362006 37 H 6.992025 6.191845 4.879549 5.348895 1.853264 36 37 36 O 0.000000 37 H 0.966626 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.994541 -0.935803 -0.537783 2 8 0 -6.260810 -0.129051 0.387232 3 6 0 -4.924037 0.060984 0.158865 4 6 0 -4.218098 -0.484117 -0.924741 5 6 0 -2.849577 -0.221110 -1.059987 6 6 0 -2.159244 0.578092 -0.139800 7 6 0 -0.673074 0.858567 -0.290689 8 6 0 0.176314 -0.381670 -0.079379 9 6 0 1.628356 -0.241402 -0.123659 10 6 0 2.309799 0.956451 0.234241 11 6 0 3.691696 1.026534 0.276610 12 6 0 4.457478 -0.110326 -0.044851 13 6 0 3.822233 -1.313981 -0.408565 14 6 0 2.440657 -1.366905 -0.443929 15 1 0 1.954450 -2.300616 -0.729024 16 1 0 4.421691 -2.184924 -0.661551 17 7 0 5.885754 -0.039731 -0.009453 18 8 0 6.549664 -1.049046 -0.313950 19 8 0 6.430720 1.029211 0.325974 20 1 0 4.193987 1.951612 0.548165 21 1 0 1.738401 1.850275 0.476626 22 1 0 -0.167258 -1.210914 -0.712969 23 1 0 -0.406695 1.620144 0.459006 24 6 0 -2.886367 1.119522 0.932233 25 6 0 -4.248901 0.866831 1.088679 26 1 0 -4.805225 1.292410 1.923689 27 1 0 -2.378619 1.752467 1.661686 28 1 0 -2.318373 -0.645420 -1.912120 29 1 0 -4.715126 -1.107402 -1.664076 30 1 0 -8.023657 -0.950489 -0.167481 31 1 0 -6.972752 -0.500159 -1.547322 32 1 0 -6.600085 -1.961830 -0.568844 33 8 0 -0.382070 1.405773 -1.610029 34 1 0 -0.942479 2.183575 -1.738908 35 1 0 -0.090596 -0.803285 1.118846 36 8 0 -0.365640 -1.271758 2.367823 37 1 0 -1.299023 -1.058367 2.500592 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0592594 0.0961276 0.0955204 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.5424269396 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.58D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999980 0.006365 -0.000235 0.000385 Ang= 0.73 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25386843. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 632. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2669 1877. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 997. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 2060 249. Error on total polarization charges = 0.02728 SCF Done: E(RB3LYP) = -1012.24867902 A.U. after 17 cycles NFock= 17 Conv=0.33D-08 -V/T= 2.0062 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 -0.000004086 -0.000017845 -0.000018406 2 8 0.000029150 -0.000016892 0.000022973 3 6 -0.000022830 -0.000005328 -0.000050343 4 6 -0.000047333 0.000020247 0.000025638 5 6 -0.000024528 0.000094644 -0.000016343 6 6 -0.000091371 0.000302067 -0.000244234 7 6 -0.000102506 -0.000447605 0.000306878 8 6 0.000035853 0.000341313 0.000258197 9 6 0.000154888 -0.000126840 -0.000005845 10 6 0.000044423 -0.000003877 -0.000127940 11 6 0.000047469 -0.000015256 0.000022461 12 6 -0.000070083 -0.000011094 0.000032568 13 6 0.000021428 0.000031718 -0.000054730 14 6 0.000049312 -0.000059121 -0.000039093 15 1 0.000009646 0.000033422 0.000022138 16 1 0.000015926 0.000001020 -0.000005521 17 7 0.000094504 0.000030894 -0.000025519 18 8 -0.000102902 -0.000020249 0.000087652 19 8 0.000040229 0.000018705 -0.000061709 20 1 -0.000017449 -0.000012353 0.000029160 21 1 0.000079812 -0.000018730 0.000098100 22 1 0.000061106 0.000207371 -0.000162830 23 1 0.000191516 0.000021848 -0.000019379 24 6 -0.000018091 -0.000090184 0.000092841 25 6 0.000026996 -0.000068857 0.000028217 26 1 -0.000002531 0.000005020 -0.000012034 27 1 -0.000034388 0.000083867 -0.000036190 28 1 0.000024309 -0.000042717 0.000047935 29 1 0.000007095 -0.000010116 0.000000674 30 1 0.000000419 0.000001676 -0.000014378 31 1 -0.000003648 -0.000002635 -0.000008876 32 1 0.000005314 -0.000004155 0.000004561 33 8 -0.000220913 0.000054808 -0.000020067 34 1 -0.000024790 -0.000073529 -0.000144449 35 1 -0.000227398 -0.000196502 -0.000124932 36 8 0.000050565 -0.000005598 0.000162978 37 1 0.000024887 0.000000864 -0.000050155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447605 RMS 0.000102569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568426 RMS 0.000093256 Search for a saddle point. Step number 110 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 104 105 106 107 109 110 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05985 0.00078 0.00167 0.00254 0.00355 Eigenvalues --- 0.00468 0.00592 0.00678 0.01367 0.01495 Eigenvalues --- 0.01703 0.01717 0.01785 0.01806 0.01843 Eigenvalues --- 0.01997 0.02045 0.02103 0.02154 0.02288 Eigenvalues --- 0.02326 0.02399 0.02499 0.02553 0.02754 Eigenvalues --- 0.02799 0.02817 0.02864 0.03218 0.04080 Eigenvalues --- 0.04375 0.05202 0.05473 0.06454 0.06553 Eigenvalues --- 0.07643 0.07829 0.08309 0.08406 0.09516 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11404 Eigenvalues --- 0.11740 0.11760 0.12361 0.12457 0.12557 Eigenvalues --- 0.12838 0.15289 0.16134 0.17157 0.17315 Eigenvalues --- 0.17830 0.18083 0.18212 0.18418 0.18852 Eigenvalues --- 0.19433 0.19822 0.20880 0.21794 0.21928 Eigenvalues --- 0.22147 0.24313 0.25590 0.27992 0.29330 Eigenvalues --- 0.32081 0.32688 0.33002 0.33155 0.33912 Eigenvalues --- 0.34096 0.34295 0.34550 0.35491 0.35680 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36528 Eigenvalues --- 0.36714 0.36786 0.37438 0.39417 0.40382 Eigenvalues --- 0.41156 0.41963 0.44204 0.44869 0.45266 Eigenvalues --- 0.45903 0.46428 0.49084 0.49885 0.50260 Eigenvalues --- 0.51798 0.52326 0.52370 0.52581 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D44 1 0.81991 -0.52478 0.06488 0.05574 0.05546 D33 D35 D39 D38 D36 1 0.05243 -0.05238 0.05165 -0.05048 0.04975 RFO step: Lambda0=3.311031586D-08 Lambda=-4.17814193D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02243190 RMS(Int)= 0.00014985 Iteration 2 RMS(Cart)= 0.00020646 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70228 0.00003 0.00000 0.00018 0.00018 2.70247 R2 2.06700 -0.00000 0.00000 -0.00003 -0.00003 2.06697 R3 2.07821 0.00000 0.00000 -0.00004 -0.00004 2.07817 R4 2.07809 0.00000 0.00000 -0.00001 -0.00001 2.07808 R5 2.58777 -0.00002 0.00000 -0.00017 -0.00017 2.58760 R6 2.65215 -0.00007 0.00000 -0.00009 -0.00009 2.65206 R7 2.65219 0.00004 0.00000 0.00008 0.00008 2.65227 R8 2.64583 -0.00001 0.00000 -0.00020 -0.00020 2.64562 R9 2.05463 0.00000 0.00000 -0.00000 -0.00000 2.05462 R10 2.64698 -0.00003 0.00000 0.00018 0.00018 2.64716 R11 2.06002 -0.00002 0.00000 -0.00010 -0.00010 2.05992 R12 2.87222 0.00008 0.00000 -0.00010 -0.00010 2.87212 R13 2.65310 0.00007 0.00000 0.00013 0.00013 2.65323 R14 2.86859 0.00002 0.00000 -0.00041 -0.00041 2.86818 R15 2.08127 -0.00001 0.00000 0.00003 0.00003 2.08131 R16 2.75458 0.00001 0.00000 0.00193 0.00193 2.75651 R17 2.75801 0.00034 0.00000 0.00071 0.00071 2.75871 R18 2.07623 -0.00004 0.00000 0.00000 0.00000 2.07623 R19 2.45282 0.00012 0.00000 0.00352 0.00352 2.45634 R20 2.69066 0.00009 0.00000 0.00011 0.00011 2.69077 R21 2.69189 0.00007 0.00000 0.00030 0.00030 2.69219 R22 2.61599 0.00004 0.00000 0.00014 0.00015 2.61613 R23 2.05639 -0.00002 0.00000 0.00019 0.00019 2.05658 R24 2.66056 -0.00004 0.00000 -0.00014 -0.00014 2.66043 R25 2.05434 -0.00001 0.00000 -0.00001 -0.00001 2.05433 R26 2.66217 -0.00004 0.00000 0.00002 0.00002 2.66220 R27 2.70317 0.00003 0.00000 0.00006 0.00006 2.70323 R28 2.61357 -0.00001 0.00000 -0.00013 -0.00013 2.61344 R29 2.05441 0.00001 0.00000 0.00001 0.00001 2.05442 R30 2.06101 -0.00004 0.00000 -0.00012 -0.00012 2.06089 R31 2.35437 -0.00007 0.00000 -0.00009 -0.00009 2.35428 R32 2.35431 0.00000 0.00000 0.00000 0.00000 2.35432 R33 3.93112 0.00008 0.00000 0.00112 0.00112 3.93223 R34 2.63536 0.00004 0.00000 0.00012 0.00012 2.63548 R35 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R36 2.05959 -0.00001 0.00000 -0.00001 -0.00001 2.05958 R37 1.82791 -0.00005 0.00000 -0.00012 -0.00012 1.82779 R38 2.57382 0.00008 0.00000 -0.00438 -0.00438 2.56944 R39 1.82666 -0.00003 0.00000 -0.00006 -0.00006 1.82660 A1 1.84558 0.00001 0.00000 0.00005 0.00005 1.84563 A2 1.93924 0.00002 0.00000 0.00002 0.00002 1.93925 A3 1.93971 -0.00002 0.00000 -0.00016 -0.00016 1.93955 A4 1.91212 -0.00001 0.00000 -0.00008 -0.00008 1.91204 A5 1.91189 -0.00000 0.00000 0.00007 0.00007 1.91196 A6 1.91406 0.00000 0.00000 0.00010 0.00010 1.91416 A7 2.06156 -0.00005 0.00000 -0.00012 -0.00012 2.06143 A8 2.17230 -0.00004 0.00000 -0.00011 -0.00011 2.17218 A9 2.02504 0.00005 0.00000 0.00019 0.00019 2.02523 A10 2.08583 -0.00001 0.00000 -0.00008 -0.00008 2.08576 A11 2.08665 -0.00000 0.00000 -0.00009 -0.00009 2.08655 A12 2.11500 0.00000 0.00000 0.00020 0.00020 2.11520 A13 2.08154 -0.00000 0.00000 -0.00010 -0.00010 2.08144 A14 2.12403 0.00006 0.00000 0.00031 0.00031 2.12434 A15 2.06996 -0.00001 0.00000 -0.00027 -0.00027 2.06969 A16 2.08915 -0.00005 0.00000 -0.00002 -0.00002 2.08913 A17 2.11996 -0.00015 0.00000 -0.00106 -0.00106 2.11889 A18 2.05602 -0.00004 0.00000 -0.00020 -0.00020 2.05583 A19 2.10720 0.00019 0.00000 0.00126 0.00126 2.10846 A20 1.96334 0.00012 0.00000 0.00200 0.00200 1.96533 A21 1.87184 0.00011 0.00000 0.00245 0.00245 1.87429 A22 1.93300 -0.00026 0.00000 -0.00346 -0.00345 1.92954 A23 1.91226 -0.00004 0.00000 0.00079 0.00078 1.91305 A24 1.89758 0.00001 0.00000 -0.00138 -0.00138 1.89620 A25 2.06457 0.00057 0.00000 0.00295 0.00295 2.06752 A26 1.94057 -0.00031 0.00000 -0.00377 -0.00377 1.93679 A27 1.85338 -0.00007 0.00000 0.00020 0.00019 1.85357 A28 1.94568 -0.00021 0.00000 -0.00329 -0.00329 1.94238 A29 1.83777 -0.00014 0.00000 0.00051 0.00050 1.83828 A30 1.79558 0.00012 0.00000 0.00430 0.00431 1.79988 A31 2.15243 0.00029 0.00000 0.00117 0.00117 2.15360 A32 2.09234 -0.00018 0.00000 -0.00073 -0.00073 2.09162 A33 2.03567 -0.00011 0.00000 -0.00047 -0.00047 2.03520 A34 2.12709 0.00004 0.00000 0.00031 0.00031 2.12740 A35 2.08944 0.00007 0.00000 0.00048 0.00048 2.08992 A36 2.06663 -0.00010 0.00000 -0.00077 -0.00078 2.06586 A37 2.08874 0.00000 0.00000 -0.00006 -0.00006 2.08868 A38 2.10826 -0.00002 0.00000 -0.00020 -0.00020 2.10806 A39 2.08616 0.00001 0.00000 0.00028 0.00028 2.08644 A40 2.09856 0.00000 0.00000 -0.00007 -0.00007 2.09849 A41 2.09161 0.00011 0.00000 0.00051 0.00051 2.09212 A42 2.09300 -0.00011 0.00000 -0.00043 -0.00043 2.09257 A43 2.08259 0.00001 0.00000 0.00009 0.00009 2.08268 A44 2.08970 -0.00002 0.00000 -0.00016 -0.00016 2.08953 A45 2.11089 0.00000 0.00000 0.00007 0.00007 2.11096 A46 2.13371 0.00005 0.00000 0.00020 0.00020 2.13391 A47 2.07257 -0.00004 0.00000 -0.00021 -0.00021 2.07237 A48 2.07690 -0.00002 0.00000 0.00000 0.00000 2.07690 A49 2.07835 -0.00015 0.00000 -0.00053 -0.00053 2.07782 A50 2.07803 0.00013 0.00000 0.00045 0.00045 2.07849 A51 2.12680 0.00003 0.00000 0.00008 0.00008 2.12688 A52 2.11975 -0.00003 0.00000 -0.00016 -0.00016 2.11959 A53 2.08654 0.00002 0.00000 0.00013 0.00013 2.08667 A54 2.07690 0.00000 0.00000 0.00003 0.00003 2.07692 A55 2.09406 0.00002 0.00000 0.00021 0.00021 2.09427 A56 2.07857 -0.00001 0.00000 -0.00010 -0.00010 2.07847 A57 2.11053 -0.00001 0.00000 -0.00011 -0.00011 2.11043 A58 1.88262 0.00008 0.00000 0.00075 0.00068 1.88330 A59 1.61361 0.00012 0.00000 0.01506 0.01512 1.62873 A60 1.81834 -0.00007 0.00000 0.00148 0.00148 1.81981 A61 3.14340 0.00022 0.00000 0.00656 0.00656 3.14995 A62 3.12124 0.00021 0.00000 0.00813 0.00813 3.12938 D1 -3.14040 0.00001 0.00000 -0.00002 -0.00002 -3.14042 D2 -1.06708 0.00001 0.00000 -0.00007 -0.00007 -1.06715 D3 1.06948 0.00001 0.00000 -0.00005 -0.00005 1.06943 D4 -0.00101 0.00003 0.00000 0.00133 0.00133 0.00033 D5 3.13456 0.00004 0.00000 0.00186 0.00186 3.13642 D6 3.13999 0.00003 0.00000 0.00133 0.00133 3.14132 D7 -0.00016 0.00000 0.00000 0.00019 0.00019 0.00003 D8 0.00462 0.00001 0.00000 0.00079 0.00079 0.00541 D9 -3.13552 -0.00002 0.00000 -0.00035 -0.00035 -3.13588 D10 -3.13680 -0.00003 0.00000 -0.00105 -0.00105 -3.13785 D11 -0.00176 -0.00003 0.00000 -0.00105 -0.00105 -0.00281 D12 -0.00092 -0.00002 0.00000 -0.00056 -0.00056 -0.00147 D13 3.13412 -0.00002 0.00000 -0.00055 -0.00055 3.13356 D14 -0.00193 0.00001 0.00000 -0.00023 -0.00023 -0.00216 D15 -3.13265 -0.00006 0.00000 -0.00269 -0.00269 -3.13534 D16 3.13824 0.00004 0.00000 0.00089 0.00089 3.13913 D17 0.00751 -0.00003 0.00000 -0.00157 -0.00157 0.00595 D18 3.14007 -0.00009 0.00000 -0.00143 -0.00143 3.13864 D19 -0.00438 -0.00003 0.00000 -0.00056 -0.00056 -0.00493 D20 -0.01251 -0.00002 0.00000 0.00105 0.00105 -0.01146 D21 3.12623 0.00004 0.00000 0.00193 0.00193 3.12815 D22 -1.18217 0.00012 0.00000 0.02023 0.02024 -1.16193 D23 2.99730 0.00003 0.00000 0.01642 0.01642 3.01371 D24 0.94536 0.00004 0.00000 0.01736 0.01737 0.96272 D25 1.96236 0.00006 0.00000 0.01934 0.01934 1.98170 D26 -0.14136 -0.00003 0.00000 0.01553 0.01552 -0.12584 D27 -2.19330 -0.00003 0.00000 0.01647 0.01647 -2.17683 D28 0.00818 0.00003 0.00000 0.00080 0.00080 0.00898 D29 -3.13353 0.00004 0.00000 0.00185 0.00185 -3.13168 D30 -3.13625 0.00009 0.00000 0.00166 0.00166 -3.13459 D31 0.00523 0.00010 0.00000 0.00271 0.00271 0.00794 D32 -3.08479 -0.00015 0.00000 0.00781 0.00781 -3.07698 D33 0.91395 -0.00007 0.00000 0.01381 0.01381 0.92776 D34 -1.02668 -0.00004 0.00000 0.01042 0.01042 -1.01625 D35 -1.00450 0.00003 0.00000 0.01270 0.01270 -0.99180 D36 2.99424 0.00011 0.00000 0.01870 0.01870 3.01294 D37 1.05361 0.00015 0.00000 0.01531 0.01531 1.06893 D38 1.05090 0.00009 0.00000 0.01185 0.01185 1.06275 D39 -1.23355 0.00017 0.00000 0.01785 0.01785 -1.21570 D40 3.10901 0.00021 0.00000 0.01447 0.01447 3.12347 D41 0.95567 -0.00007 0.00000 -0.03296 -0.03297 0.92271 D42 3.12130 -0.00008 0.00000 -0.03369 -0.03368 3.08761 D43 0.50210 0.00011 0.00000 0.01140 0.01140 0.51350 D44 -2.72179 0.00010 0.00000 0.01102 0.01102 -2.71076 D45 2.78424 -0.00001 0.00000 0.00518 0.00518 2.78942 D46 -0.43965 -0.00002 0.00000 0.00480 0.00480 -0.43485 D47 -1.56423 -0.00003 0.00000 0.00899 0.00899 -1.55524 D48 1.49507 -0.00004 0.00000 0.00861 0.00861 1.50368 D49 0.58523 -0.00024 0.00000 0.03332 0.03332 0.61855 D50 2.79282 0.00024 0.00000 0.03450 0.03451 2.82732 D51 -1.45474 0.00003 0.00000 0.03376 0.03375 -1.42099 D52 3.05635 -0.00001 0.00000 0.00024 0.00024 3.05659 D53 -0.09279 0.00004 0.00000 0.00389 0.00390 -0.08889 D54 -0.00542 -0.00000 0.00000 0.00062 0.00062 -0.00480 D55 3.12862 0.00005 0.00000 0.00428 0.00428 3.13290 D56 -3.06086 -0.00001 0.00000 0.00081 0.00081 -3.06005 D57 0.08355 -0.00001 0.00000 0.00094 0.00094 0.08449 D58 0.00382 0.00000 0.00000 0.00053 0.00053 0.00435 D59 -3.13496 -0.00000 0.00000 0.00066 0.00066 -3.13429 D60 0.00341 -0.00000 0.00000 -0.00119 -0.00119 0.00222 D61 3.13700 0.00003 0.00000 0.00145 0.00145 3.13846 D62 -3.13073 -0.00005 0.00000 -0.00480 -0.00480 -3.13553 D63 0.00287 -0.00003 0.00000 -0.00216 -0.00216 0.00071 D64 0.00043 0.00000 0.00000 0.00063 0.00063 0.00106 D65 3.13552 0.00000 0.00000 0.00100 0.00100 3.13652 D66 -3.13327 -0.00002 0.00000 -0.00198 -0.00198 -3.13525 D67 0.00182 -0.00002 0.00000 -0.00161 -0.00161 0.00021 D68 -0.00199 -0.00000 0.00000 0.00049 0.00049 -0.00150 D69 3.13456 0.00000 0.00000 -0.00078 -0.00078 3.13378 D70 -3.13707 -0.00000 0.00000 0.00011 0.00011 -3.13696 D71 -0.00053 -0.00000 0.00000 -0.00115 -0.00115 -0.00168 D72 -3.12489 -0.00009 0.00000 -0.01924 -0.01924 3.13906 D73 0.01759 -0.00007 0.00000 -0.01897 -0.01897 -0.00138 D74 0.01022 -0.00009 0.00000 -0.01887 -0.01887 -0.00865 D75 -3.13049 -0.00007 0.00000 -0.01859 -0.01859 3.13410 D76 -0.00024 -0.00000 0.00000 -0.00108 -0.00108 -0.00131 D77 3.13853 0.00000 0.00000 -0.00121 -0.00121 3.13732 D78 -3.13672 -0.00000 0.00000 0.00020 0.00020 -3.13652 D79 0.00205 0.00000 0.00000 0.00007 0.00007 0.00212 D80 -2.13674 0.00004 0.00000 0.02843 0.02840 -2.10834 D81 -0.00563 -0.00001 0.00000 -0.00025 -0.00025 -0.00589 D82 -3.14055 -0.00000 0.00000 -0.00025 -0.00025 -3.14080 D83 3.13607 -0.00002 0.00000 -0.00129 -0.00129 3.13478 D84 0.00116 -0.00002 0.00000 -0.00130 -0.00130 -0.00014 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.081196 0.001800 NO RMS Displacement 0.022451 0.001200 NO Predicted change in Energy=-2.114093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.968235 -1.054479 -0.687838 2 8 0 -6.257543 -0.381418 0.354778 3 6 0 -4.928184 -0.115657 0.162040 4 6 0 -4.209240 -0.458695 -0.993384 5 6 0 -2.849756 -0.136232 -1.081868 6 6 0 -2.180959 0.526091 -0.044403 7 6 0 -0.703890 0.869356 -0.146423 8 6 0 0.181761 -0.363126 -0.162054 9 6 0 1.629906 -0.179063 -0.174180 10 6 0 2.282131 0.943409 0.410739 11 6 0 3.661991 1.039082 0.468957 12 6 0 4.455374 0.005374 -0.063958 13 6 0 3.849708 -1.120880 -0.655032 14 6 0 2.469901 -1.200381 -0.704216 15 1 0 2.006753 -2.072755 -1.166611 16 1 0 4.470407 -1.910832 -1.070496 17 7 0 5.881584 0.102776 -0.011653 18 8 0 6.568883 -0.822058 -0.485361 19 8 0 6.401326 1.109123 0.507266 20 1 0 4.141178 1.905846 0.917177 21 1 0 1.689531 1.757313 0.823991 22 1 0 -0.137487 -1.066849 -0.943069 23 1 0 -0.450629 1.495508 0.723537 24 6 0 -2.921260 0.867615 1.098671 25 6 0 -4.275113 0.551811 1.209826 26 1 0 -4.841782 0.821690 2.100832 27 1 0 -2.431314 1.392392 1.920308 28 1 0 -2.308007 -0.404770 -1.988859 29 1 0 -4.688929 -0.971229 -1.823649 30 1 0 -7.995295 -1.160069 -0.326747 31 1 0 -6.963181 -0.464149 -1.615666 32 1 0 -6.541606 -2.049656 -0.879897 33 8 0 -0.441060 1.647789 -1.351708 34 1 0 -1.044784 2.403452 -1.355192 35 1 0 -0.073499 -1.007134 0.937798 36 8 0 -0.327438 -1.695074 2.082788 37 1 0 -1.272725 -1.562982 2.235388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430085 0.000000 3 C 2.401143 1.369297 0.000000 4 C 2.839079 2.453378 1.403410 0.000000 5 C 4.237961 3.706358 2.422312 1.400003 0.000000 6 C 5.082344 4.195409 2.828728 2.446281 1.400819 7 C 6.575431 5.714780 4.348570 3.842986 2.547745 8 C 7.202559 6.460038 5.126189 4.470026 3.176103 9 C 8.657842 7.907756 6.567009 5.902959 4.570898 10 C 9.527208 8.642010 7.291921 6.787883 5.452500 11 C 10.896003 10.021378 8.672873 8.144818 6.796269 12 C 11.489620 10.728073 9.387060 8.726668 7.377067 13 C 10.818197 10.184452 8.872963 8.093183 6.784876 14 C 9.439277 8.829521 7.527196 6.726413 5.438178 15 H 9.045248 8.571689 7.327271 6.424466 5.229052 16 H 11.477034 10.929750 9.647555 8.800621 7.532205 17 N 12.919533 12.154305 10.813370 10.154003 8.799931 18 O 13.540627 12.861462 11.536926 10.796205 9.462396 19 O 13.596125 12.747232 11.400748 10.830240 9.468831 20 H 11.608560 10.662142 9.322555 8.886550 7.552445 21 H 9.227606 8.243198 6.909439 6.558128 5.274745 22 H 6.835526 6.293593 5.007675 4.117227 2.870839 23 H 7.139580 6.113844 4.791621 4.570983 3.417290 24 C 4.823284 3.639265 2.423189 2.791896 2.401577 25 C 3.665270 2.352031 1.403521 2.424788 2.785123 26 H 3.977248 2.549619 2.155227 3.407884 3.874967 27 H 5.776959 4.498591 3.405889 3.882930 3.394827 28 H 4.881855 4.592605 3.402246 2.146757 1.090063 29 H 2.547986 2.748450 2.175364 1.087260 2.151748 30 H 1.093795 2.022511 3.276717 3.907754 5.300474 31 H 1.099718 2.094616 2.724499 2.823376 4.160857 32 H 1.099671 2.094787 2.725640 2.825591 4.163141 33 O 7.095561 6.392281 5.053262 4.331841 3.009544 34 H 6.891294 6.152428 4.871212 4.282122 3.127718 35 H 7.083948 6.242903 4.996449 4.597239 3.541910 36 O 7.224051 6.314892 5.229789 5.104885 4.336718 37 H 6.422045 5.457215 4.444761 4.501948 3.940410 6 7 8 9 10 6 C 0.000000 7 C 1.519860 0.000000 8 C 2.527250 1.517773 0.000000 9 C 3.877729 2.558625 1.459847 0.000000 10 C 4.505606 3.038459 2.539032 1.423893 0.000000 11 C 5.887849 4.412303 3.804782 2.454968 1.384398 12 C 6.656760 5.231757 4.290593 2.833626 2.414174 13 C 6.281268 4.995496 3.777705 2.458812 2.802580 14 C 5.004654 3.829869 2.496101 1.424647 2.423679 15 H 5.054729 4.128485 2.694915 2.170946 3.414838 16 H 7.157663 5.946151 4.648994 3.445410 3.889641 17 N 8.073715 6.631311 5.720811 4.264108 3.720369 18 O 8.864067 7.474556 6.411745 4.990367 4.721876 19 O 8.619738 7.139250 6.426391 4.989011 4.123657 20 H 6.542002 5.067568 4.689346 3.441568 2.153792 21 H 4.153398 2.731050 2.782430 2.179324 1.088297 22 H 2.742414 2.168951 1.098694 2.122035 3.424687 23 H 2.126863 1.101380 2.153766 2.817571 2.805464 24 C 1.404031 2.543028 3.568317 4.840331 5.249216 25 C 2.441154 3.833260 4.752146 6.108920 6.617352 26 H 3.430655 4.708989 5.635639 6.932528 7.322661 27 H 2.161769 2.743891 3.774419 4.832169 4.969602 28 H 2.159526 2.755205 3.088347 4.341793 5.352104 29 H 3.420175 4.699083 5.182114 6.578447 7.566638 30 H 6.060474 7.570711 8.217449 9.676267 10.516367 31 H 5.130212 6.566249 7.292008 8.717815 9.568873 32 H 5.133007 6.567917 6.968740 8.412536 9.406514 33 O 2.448368 1.458681 2.418050 3.002143 3.319359 34 H 2.556081 1.982619 3.252990 3.901043 4.039628 35 H 2.785119 2.257021 1.299837 2.196312 3.103450 36 O 3.590829 3.418684 2.659452 3.350133 4.070282 37 H 3.222819 3.451503 3.050067 4.018273 4.716815 11 12 13 14 15 11 C 0.000000 12 C 1.407838 0.000000 13 C 2.442135 1.408775 0.000000 14 C 2.795104 2.409539 1.382971 0.000000 15 H 3.885670 3.395616 2.136414 1.090574 0.000000 16 H 3.424244 2.164530 1.087153 2.154281 2.470840 17 N 2.456471 1.430489 2.457599 3.717183 4.591425 18 O 3.581143 2.308493 2.740801 4.122218 4.779265 19 O 2.740498 2.308958 3.582541 4.717796 5.677895 20 H 1.087107 2.161745 3.423137 3.882104 4.972647 21 H 2.128968 3.392291 3.890742 3.419407 4.328112 22 H 4.567800 4.797590 3.997951 2.621708 2.378988 23 H 4.145694 5.187438 5.219084 4.223244 4.726932 24 C 6.615522 7.517307 7.271561 6.049101 6.169489 25 C 7.986485 8.839827 8.502254 7.226960 7.210940 26 H 8.661665 9.580700 9.322573 8.088125 8.121357 27 H 6.273724 7.299836 7.238795 6.134534 6.421274 28 H 6.615621 7.043918 6.341085 5.011158 4.698448 29 H 8.890178 9.363149 8.619536 7.249447 6.817420 30 H 11.889563 12.507856 11.849616 10.472078 10.078657 31 H 10.931589 11.533068 10.875324 9.505567 9.124088 32 H 10.745841 11.217062 10.435161 9.053142 8.553197 33 O 4.529942 5.322678 5.153793 4.123714 4.457410 34 H 5.229030 6.137573 6.071836 5.075863 5.420689 35 H 4.284938 4.747565 4.235752 3.033551 3.145081 36 O 5.098589 5.511383 5.027316 3.979600 4.018668 37 H 5.851704 6.368505 5.898246 4.772839 4.752730 16 17 18 19 20 16 H 0.000000 17 N 2.677160 0.000000 18 O 2.435449 1.245832 0.000000 19 O 3.916364 1.245850 2.177808 0.000000 20 H 4.315816 2.672602 3.911819 2.431267 0.000000 21 H 4.977715 4.583569 5.672357 4.766705 2.457910 22 H 4.686281 6.201998 6.726426 7.042329 5.532125 23 H 6.248064 6.525115 7.490400 6.866247 4.614170 24 C 8.189127 8.905497 9.768673 9.344447 7.140651 25 C 9.367423 10.239734 11.061349 10.714035 8.529538 26 H 10.209842 10.953083 11.814973 11.359117 9.125240 27 H 8.215227 8.631330 9.575729 8.949439 6.668400 28 H 7.004178 8.440163 9.012980 9.185586 7.441504 29 H 9.238156 10.778338 11.338060 11.521926 9.683000 30 H 12.510417 13.937784 14.568963 14.598201 12.579394 31 H 11.537635 12.956938 13.583903 13.623217 11.633527 32 H 11.014537 12.638135 13.173745 13.394834 11.532447 33 O 6.071686 6.645197 7.482647 7.110850 5.119701 34 H 7.007954 7.421104 8.314351 7.783867 5.683790 35 H 5.049455 6.131588 6.795651 6.825485 5.123414 36 O 5.745353 6.794918 7.410586 7.458020 5.856091 37 H 6.635770 7.681672 8.333202 8.307684 6.563597 21 22 23 24 25 21 H 0.000000 22 H 3.799524 0.000000 23 H 2.158452 3.072670 0.000000 24 C 4.703871 3.957303 2.576624 0.000000 25 C 6.097465 4.937101 3.969096 1.394635 0.000000 26 H 6.720399 5.912893 4.651150 2.166758 1.089881 27 H 4.279771 4.416835 2.316465 1.091112 2.147314 28 H 5.344814 2.498636 3.797104 3.395274 3.875067 29 H 7.425611 4.636830 5.525952 3.878912 3.419484 30 H 10.179939 7.882492 8.067042 5.647047 4.373938 31 H 9.260466 6.885182 7.192041 5.047607 4.030047 32 H 9.227559 6.479401 7.227668 5.052930 4.033802 33 O 3.047143 2.761956 2.080847 3.572733 4.739472 34 H 3.555673 3.610543 2.344888 3.449841 4.521385 35 H 3.280761 1.882902 2.539950 3.413255 4.489752 36 O 4.191863 3.096217 3.470237 3.776741 4.625440 37 H 4.668122 3.411378 3.509401 3.149222 3.812934 26 27 28 29 30 26 H 0.000000 27 H 2.483676 0.000000 28 H 4.964856 4.304252 0.000000 29 H 4.317347 4.969985 2.452950 0.000000 30 H 4.445802 6.520904 5.973134 3.634340 0.000000 31 H 4.468341 6.040502 4.670486 2.339361 1.791891 32 H 4.474235 6.048416 4.675340 2.342239 1.791802 33 O 5.654098 3.838285 2.846832 5.012622 8.124104 34 H 5.372455 3.697785 3.143784 4.988760 7.878197 35 H 5.237726 3.504617 3.731111 5.378576 8.023547 36 O 5.168532 3.739670 4.708061 5.899729 8.055315 37 H 4.294524 3.189959 4.500836 5.338202 7.205540 31 32 33 34 35 31 H 0.000000 32 H 1.798030 0.000000 33 O 6.860613 7.149151 0.000000 34 H 6.581672 7.090214 0.967223 0.000000 35 H 7.367681 6.799064 3.524990 4.222948 0.000000 36 O 7.695896 6.893410 4.794101 5.397426 1.359687 37 H 6.958400 6.140273 4.885487 5.355075 1.852256 36 37 36 O 0.000000 37 H 0.966593 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989439 -0.974936 -0.480624 2 8 0 -6.260139 -0.113125 0.397184 3 6 0 -4.924107 0.069397 0.159112 4 6 0 -4.215343 -0.532685 -0.891941 5 6 0 -2.847600 -0.273240 -1.040186 6 6 0 -2.160476 0.578103 -0.165333 7 6 0 -0.674630 0.851805 -0.330626 8 6 0 0.177019 -0.378592 -0.076751 9 6 0 1.629646 -0.240264 -0.120251 10 6 0 2.312561 0.963689 0.213807 11 6 0 3.694547 1.032639 0.257602 12 6 0 4.459149 -0.112203 -0.036894 13 6 0 3.822669 -1.322415 -0.375901 14 6 0 2.441182 -1.373639 -0.414341 15 1 0 1.954162 -2.312185 -0.681353 16 1 0 4.421365 -2.199443 -0.608899 17 7 0 5.887512 -0.044074 0.001005 18 8 0 6.549071 -1.067074 -0.259588 19 8 0 6.434790 1.035888 0.294794 20 1 0 4.197440 1.962237 0.512058 21 1 0 1.742607 1.862875 0.439658 22 1 0 -0.161697 -1.224692 -0.690358 23 1 0 -0.403952 1.643020 0.386138 24 6 0 -2.890635 1.176629 0.873867 25 6 0 -4.252557 0.928399 1.042857 26 1 0 -4.811224 1.398243 1.852165 27 1 0 -2.386152 1.852162 1.566455 28 1 0 -2.313814 -0.744537 -1.865528 29 1 0 -4.709243 -1.198391 -1.595527 30 1 0 -8.018829 -0.973049 -0.110842 31 1 0 -6.968698 -0.597780 -1.513437 32 1 0 -6.590241 -1.999203 -0.452448 33 8 0 -0.391202 1.346180 -1.673388 34 1 0 -0.974062 2.099386 -1.842136 35 1 0 -0.095219 -0.764545 1.134242 36 8 0 -0.367316 -1.183743 2.398752 37 1 0 -1.308571 -0.996722 2.514359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0587426 0.0961187 0.0954861 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.3586284835 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.53D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999809 0.019563 0.000002 -0.000081 Ang= 2.24 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25491675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 666 70. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2265 1828. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24868787 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0062 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 0.000000631 -0.000000664 0.000003128 2 8 -0.000011575 -0.000005277 -0.000000886 3 6 0.000015873 -0.000000043 0.000006763 4 6 0.000003770 0.000003228 -0.000004939 5 6 -0.000007394 0.000010629 -0.000002909 6 6 0.000020273 -0.000005146 0.000007803 7 6 0.000020635 0.000003029 -0.000008907 8 6 0.000035971 0.000086525 -0.000024908 9 6 -0.000057772 -0.000005240 -0.000042750 10 6 -0.000000822 0.000009933 0.000009826 11 6 -0.000004355 0.000006052 -0.000011587 12 6 0.000003744 -0.000000104 0.000000185 13 6 0.000002859 -0.000004831 0.000010660 14 6 -0.000001021 -0.000003875 0.000008595 15 1 -0.000001128 -0.000001902 0.000000554 16 1 -0.000001900 -0.000002453 0.000006149 17 7 -0.000003894 0.000002817 -0.000003435 18 8 0.000009420 0.000016708 -0.000021811 19 8 -0.000007879 -0.000013329 0.000015387 20 1 0.000001870 -0.000000188 -0.000000970 21 1 -0.000001195 0.000003006 -0.000014700 22 1 -0.000020610 -0.000025930 0.000034850 23 1 -0.000036930 -0.000013931 0.000004172 24 6 0.000020811 -0.000025022 -0.000008002 25 6 -0.000009149 0.000002834 -0.000008040 26 1 -0.000002158 0.000000649 0.000000130 27 1 0.000002812 -0.000006857 -0.000004282 28 1 -0.000000734 -0.000002284 -0.000013105 29 1 0.000000557 -0.000002393 0.000003705 30 1 -0.000000600 -0.000000198 -0.000000800 31 1 -0.000000205 -0.000001581 -0.000003308 32 1 -0.000001182 -0.000002178 -0.000000365 33 8 -0.000014036 -0.000055252 -0.000004219 34 1 0.000035099 0.000031824 0.000030376 35 1 0.000024027 -0.000047581 0.000071866 36 8 -0.000002150 0.000020187 0.000000704 37 1 -0.000011665 0.000028837 -0.000034933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086525 RMS 0.000019238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000131395 RMS 0.000021252 Search for a saddle point. Step number 111 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 104 105 106 107 109 110 111 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05989 -0.00015 0.00154 0.00215 0.00394 Eigenvalues --- 0.00472 0.00621 0.00676 0.01367 0.01496 Eigenvalues --- 0.01703 0.01716 0.01783 0.01804 0.01842 Eigenvalues --- 0.01997 0.02041 0.02102 0.02154 0.02286 Eigenvalues --- 0.02327 0.02395 0.02505 0.02529 0.02753 Eigenvalues --- 0.02800 0.02817 0.02863 0.03217 0.04070 Eigenvalues --- 0.04379 0.05205 0.05476 0.06435 0.06518 Eigenvalues --- 0.07640 0.07835 0.08309 0.08406 0.09499 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11403 Eigenvalues --- 0.11739 0.11758 0.12353 0.12457 0.12556 Eigenvalues --- 0.12823 0.15299 0.16127 0.17155 0.17316 Eigenvalues --- 0.17827 0.18083 0.18216 0.18418 0.18852 Eigenvalues --- 0.19433 0.19823 0.20898 0.21790 0.21922 Eigenvalues --- 0.22146 0.24297 0.25591 0.27992 0.29329 Eigenvalues --- 0.32080 0.32688 0.33003 0.33155 0.33946 Eigenvalues --- 0.34107 0.34292 0.34549 0.35491 0.35680 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36529 Eigenvalues --- 0.36714 0.36786 0.37437 0.39416 0.40378 Eigenvalues --- 0.41156 0.41962 0.44204 0.44869 0.45253 Eigenvalues --- 0.45903 0.46428 0.49082 0.49885 0.50243 Eigenvalues --- 0.51798 0.52326 0.52369 0.52581 0.68036 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 0.82002 -0.52559 0.05970 0.05567 0.05397 D39 D35 D36 D44 D38 1 0.05265 -0.05132 0.05087 0.05085 -0.04953 RFO step: Lambda0=8.345333160D-08 Lambda=-1.56975324D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14756030 RMS(Int)= 0.01008459 Iteration 2 RMS(Cart)= 0.01313054 RMS(Int)= 0.00044961 Iteration 3 RMS(Cart)= 0.00038393 RMS(Int)= 0.00028426 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00028426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70247 0.00000 0.00000 0.00016 0.00016 2.70262 R2 2.06697 0.00000 0.00000 -0.00006 -0.00006 2.06691 R3 2.07817 0.00000 0.00000 -0.00003 -0.00003 2.07813 R4 2.07808 0.00000 0.00000 -0.00014 -0.00014 2.07794 R5 2.58760 0.00001 0.00000 -0.00007 -0.00007 2.58752 R6 2.65206 -0.00000 0.00000 -0.00055 -0.00055 2.65151 R7 2.65227 -0.00000 0.00000 0.00056 0.00056 2.65283 R8 2.64562 -0.00001 0.00000 -0.00012 -0.00011 2.64551 R9 2.05462 -0.00000 0.00000 0.00008 0.00008 2.05470 R10 2.64716 0.00001 0.00000 -0.00006 -0.00006 2.64710 R11 2.05992 0.00001 0.00000 -0.00018 -0.00018 2.05974 R12 2.87212 -0.00003 0.00000 0.00002 0.00002 2.87213 R13 2.65323 -0.00002 0.00000 -0.00036 -0.00036 2.65287 R14 2.86818 -0.00007 0.00000 0.00632 0.00632 2.87450 R15 2.08131 -0.00000 0.00000 0.00067 0.00073 2.08204 R16 2.75651 -0.00002 0.00000 -0.00198 -0.00199 2.75451 R17 2.75871 -0.00006 0.00000 -0.00289 -0.00289 2.75582 R18 2.07623 -0.00000 0.00000 -0.00114 -0.00114 2.07509 R19 2.45634 0.00003 0.00000 0.00611 0.00611 2.46245 R20 2.69077 0.00000 0.00000 0.00240 0.00240 2.69317 R21 2.69219 0.00000 0.00000 -0.00102 -0.00102 2.69117 R22 2.61613 -0.00000 0.00000 -0.00175 -0.00174 2.61439 R23 2.05658 -0.00000 0.00000 0.00113 0.00113 2.05771 R24 2.66043 0.00000 0.00000 0.00179 0.00179 2.66222 R25 2.05433 -0.00000 0.00000 0.00001 0.00001 2.05434 R26 2.66220 0.00000 0.00000 -0.00029 -0.00029 2.66191 R27 2.70323 -0.00000 0.00000 -0.00158 -0.00158 2.70165 R28 2.61344 0.00000 0.00000 0.00070 0.00070 2.61413 R29 2.05442 -0.00000 0.00000 0.00006 0.00006 2.05449 R30 2.06089 0.00000 0.00000 -0.00008 -0.00008 2.06080 R31 2.35428 0.00000 0.00000 0.00051 0.00051 2.35479 R32 2.35432 -0.00001 0.00000 0.00070 0.00070 2.35502 R33 3.93223 -0.00001 0.00000 -0.00005 -0.00007 3.93216 R34 2.63548 0.00001 0.00000 0.00004 0.00004 2.63552 R35 2.06190 -0.00000 0.00000 -0.00024 -0.00024 2.06167 R36 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R37 1.82779 0.00000 0.00000 -0.00006 -0.00006 1.82772 R38 2.56944 -0.00005 0.00000 -0.01434 -0.01434 2.55510 R39 1.82660 0.00001 0.00000 0.00002 0.00002 1.82661 A1 1.84563 0.00000 0.00000 0.00032 0.00032 1.84595 A2 1.93925 0.00000 0.00000 -0.00078 -0.00078 1.93848 A3 1.93955 0.00000 0.00000 0.00035 0.00035 1.93990 A4 1.91204 -0.00000 0.00000 0.00031 0.00031 1.91235 A5 1.91196 -0.00000 0.00000 -0.00019 -0.00019 1.91178 A6 1.91416 -0.00000 0.00000 0.00000 0.00000 1.91416 A7 2.06143 0.00000 0.00000 -0.00065 -0.00065 2.06079 A8 2.17218 -0.00001 0.00000 -0.00021 -0.00020 2.17198 A9 2.02523 0.00001 0.00000 0.00017 0.00016 2.02540 A10 2.08576 -0.00000 0.00000 0.00004 0.00004 2.08579 A11 2.08655 0.00000 0.00000 -0.00064 -0.00064 2.08591 A12 2.11520 -0.00000 0.00000 0.00084 0.00084 2.11604 A13 2.08144 0.00000 0.00000 -0.00020 -0.00020 2.08124 A14 2.12434 0.00000 0.00000 0.00043 0.00043 2.12477 A15 2.06969 -0.00001 0.00000 0.00127 0.00127 2.07096 A16 2.08913 0.00001 0.00000 -0.00172 -0.00172 2.08741 A17 2.11889 -0.00002 0.00000 -0.00769 -0.00769 2.11121 A18 2.05583 0.00000 0.00000 0.00064 0.00064 2.05647 A19 2.10846 0.00002 0.00000 0.00706 0.00705 2.11551 A20 1.96533 -0.00003 0.00000 -0.01026 -0.01025 1.95508 A21 1.87429 0.00001 0.00000 0.00673 0.00669 1.88098 A22 1.92954 0.00001 0.00000 -0.00182 -0.00182 1.92772 A23 1.91305 -0.00001 0.00000 -0.00029 -0.00023 1.91282 A24 1.89620 0.00001 0.00000 0.00516 0.00517 1.90137 A25 2.06752 -0.00002 0.00000 0.00211 0.00098 2.06850 A26 1.93679 0.00003 0.00000 0.00042 0.00169 1.93849 A27 1.85357 -0.00007 0.00000 -0.04965 -0.04956 1.80401 A28 1.94238 -0.00002 0.00000 0.00461 0.00418 1.94657 A29 1.83828 0.00007 0.00000 -0.00636 -0.00701 1.83126 A30 1.79988 -0.00000 0.00000 0.05287 0.05289 1.85277 A31 2.15360 -0.00001 0.00000 -0.00876 -0.00878 2.14482 A32 2.09162 0.00001 0.00000 0.00836 0.00834 2.09996 A33 2.03520 0.00000 0.00000 -0.00011 -0.00010 2.03510 A34 2.12740 -0.00000 0.00000 0.00065 0.00064 2.12804 A35 2.08992 -0.00000 0.00000 -0.00197 -0.00201 2.08791 A36 2.06586 0.00000 0.00000 0.00137 0.00134 2.06719 A37 2.08868 0.00000 0.00000 -0.00055 -0.00055 2.08812 A38 2.10806 0.00000 0.00000 0.00037 0.00035 2.10841 A39 2.08644 -0.00000 0.00000 0.00023 0.00021 2.08665 A40 2.09849 0.00000 0.00000 -0.00025 -0.00024 2.09824 A41 2.09212 -0.00002 0.00000 0.00100 0.00100 2.09311 A42 2.09257 0.00001 0.00000 -0.00074 -0.00074 2.09182 A43 2.08268 -0.00000 0.00000 0.00082 0.00081 2.08349 A44 2.08953 0.00000 0.00000 -0.00071 -0.00072 2.08881 A45 2.11096 -0.00000 0.00000 -0.00015 -0.00016 2.11079 A46 2.13391 -0.00000 0.00000 -0.00057 -0.00057 2.13335 A47 2.07237 0.00000 0.00000 0.00034 0.00033 2.07270 A48 2.07690 0.00000 0.00000 0.00022 0.00021 2.07711 A49 2.07782 0.00002 0.00000 -0.00052 -0.00052 2.07730 A50 2.07849 -0.00002 0.00000 0.00115 0.00115 2.07964 A51 2.12688 -0.00000 0.00000 -0.00063 -0.00063 2.12624 A52 2.11959 0.00000 0.00000 -0.00124 -0.00124 2.11834 A53 2.08667 -0.00000 0.00000 0.00058 0.00058 2.08725 A54 2.07692 0.00000 0.00000 0.00066 0.00066 2.07759 A55 2.09427 -0.00000 0.00000 0.00077 0.00077 2.09504 A56 2.07847 -0.00000 0.00000 -0.00051 -0.00051 2.07796 A57 2.11043 0.00000 0.00000 -0.00026 -0.00026 2.11017 A58 1.88330 -0.00000 0.00000 -0.00198 -0.00271 1.88059 A59 1.62873 -0.00001 0.00000 0.04834 0.04904 1.67777 A60 1.81981 -0.00008 0.00000 0.00230 0.00230 1.82211 A61 3.14995 -0.00013 0.00000 -0.00055 -0.00005 3.14990 A62 3.12938 0.00008 0.00000 0.08091 0.08095 3.21032 D1 -3.14042 0.00000 0.00000 -0.00905 -0.00905 3.13371 D2 -1.06715 0.00000 0.00000 -0.00891 -0.00891 -1.07607 D3 1.06943 0.00000 0.00000 -0.00921 -0.00921 1.06022 D4 0.00033 -0.00000 0.00000 -0.00179 -0.00179 -0.00146 D5 3.13642 -0.00000 0.00000 -0.00231 -0.00231 3.13411 D6 3.14132 -0.00000 0.00000 0.00022 0.00021 3.14153 D7 0.00003 -0.00000 0.00000 0.00129 0.00129 0.00132 D8 0.00541 0.00000 0.00000 0.00075 0.00075 0.00615 D9 -3.13588 0.00000 0.00000 0.00182 0.00182 -3.13405 D10 -3.13785 0.00000 0.00000 0.00369 0.00369 -3.13416 D11 -0.00281 0.00000 0.00000 0.00377 0.00377 0.00096 D12 -0.00147 -0.00000 0.00000 0.00320 0.00320 0.00172 D13 3.13356 0.00000 0.00000 0.00328 0.00328 3.13685 D14 -0.00216 -0.00000 0.00000 -0.00469 -0.00468 -0.00684 D15 -3.13534 0.00000 0.00000 -0.00212 -0.00211 -3.13745 D16 3.13913 -0.00000 0.00000 -0.00574 -0.00574 3.13339 D17 0.00595 0.00000 0.00000 -0.00317 -0.00316 0.00279 D18 3.13864 0.00000 0.00000 -0.00079 -0.00076 3.13788 D19 -0.00493 0.00000 0.00000 0.00448 0.00448 -0.00045 D20 -0.01146 -0.00000 0.00000 -0.00337 -0.00335 -0.01480 D21 3.12815 -0.00000 0.00000 0.00190 0.00190 3.13005 D22 -1.16193 -0.00003 0.00000 -0.06767 -0.06768 -1.22961 D23 3.01371 -0.00001 0.00000 -0.06554 -0.06557 2.94814 D24 0.96272 -0.00003 0.00000 -0.06949 -0.06945 0.89327 D25 1.98170 -0.00003 0.00000 -0.07309 -0.07310 1.90860 D26 -0.12584 -0.00001 0.00000 -0.07096 -0.07099 -0.19683 D27 -2.17683 -0.00003 0.00000 -0.07492 -0.07487 -2.25170 D28 0.00898 -0.00000 0.00000 -0.00043 -0.00043 0.00855 D29 -3.13168 -0.00000 0.00000 -0.00337 -0.00338 -3.13506 D30 -3.13459 -0.00000 0.00000 0.00479 0.00481 -3.12977 D31 0.00794 -0.00000 0.00000 0.00185 0.00186 0.00980 D32 -3.07698 -0.00004 0.00000 -0.08499 -0.08511 3.12109 D33 0.92776 -0.00003 0.00000 -0.09434 -0.09412 0.83364 D34 -1.01625 -0.00001 0.00000 -0.13011 -0.13021 -1.14647 D35 -0.99180 -0.00004 0.00000 -0.08331 -0.08344 -1.07524 D36 3.01294 -0.00004 0.00000 -0.09267 -0.09245 2.92049 D37 1.06893 -0.00001 0.00000 -0.12844 -0.12854 0.94039 D38 1.06275 -0.00004 0.00000 -0.07948 -0.07960 0.98315 D39 -1.21570 -0.00003 0.00000 -0.08884 -0.08861 -1.30431 D40 3.12347 -0.00001 0.00000 -0.12461 -0.12470 2.99877 D41 0.92271 0.00005 0.00000 -0.10828 -0.10823 0.81448 D42 3.08761 0.00003 0.00000 -0.11886 -0.11880 2.96882 D43 0.51350 -0.00003 0.00000 0.15468 0.15447 0.66798 D44 -2.71076 -0.00002 0.00000 0.14706 0.14685 -2.56391 D45 2.78942 -0.00001 0.00000 0.16217 0.16238 2.95180 D46 -0.43485 -0.00000 0.00000 0.15454 0.15476 -0.28009 D47 -1.55524 0.00001 0.00000 0.22229 0.22228 -1.33296 D48 1.50368 0.00002 0.00000 0.21466 0.21466 1.71833 D49 0.61855 -0.00000 0.00000 0.26677 0.26438 0.88293 D50 2.82732 -0.00002 0.00000 0.21957 0.22003 3.04735 D51 -1.42099 0.00002 0.00000 0.25985 0.26178 -1.15921 D52 3.05659 0.00001 0.00000 -0.00920 -0.00916 3.04743 D53 -0.08889 0.00000 0.00000 0.00466 0.00467 -0.08422 D54 -0.00480 0.00000 0.00000 -0.00219 -0.00220 -0.00699 D55 3.13290 -0.00001 0.00000 0.01166 0.01164 -3.13864 D56 -3.06005 -0.00001 0.00000 0.01020 0.01023 -3.04982 D57 0.08449 -0.00001 0.00000 0.01551 0.01554 0.10003 D58 0.00435 -0.00001 0.00000 0.00264 0.00263 0.00698 D59 -3.13429 0.00000 0.00000 0.00795 0.00794 -3.12635 D60 0.00222 0.00000 0.00000 0.00006 0.00007 0.00229 D61 3.13846 -0.00001 0.00000 0.01036 0.01037 -3.13436 D62 -3.13553 0.00001 0.00000 -0.01360 -0.01360 3.13405 D63 0.00071 0.00001 0.00000 -0.00330 -0.00330 -0.00259 D64 0.00106 -0.00001 0.00000 0.00177 0.00176 0.00282 D65 3.13652 -0.00001 0.00000 0.00477 0.00477 3.14128 D66 -3.13525 0.00000 0.00000 -0.00841 -0.00841 3.13953 D67 0.00021 -0.00000 0.00000 -0.00541 -0.00540 -0.00519 D68 -0.00150 0.00000 0.00000 -0.00134 -0.00134 -0.00284 D69 3.13378 0.00000 0.00000 -0.00889 -0.00888 3.12490 D70 -3.13696 0.00001 0.00000 -0.00435 -0.00435 -3.14131 D71 -0.00168 0.00001 0.00000 -0.01190 -0.01189 -0.01357 D72 3.13906 0.00003 0.00000 -0.04861 -0.04861 3.09044 D73 -0.00138 0.00002 0.00000 -0.04759 -0.04759 -0.04897 D74 -0.00865 0.00003 0.00000 -0.04562 -0.04562 -0.05426 D75 3.13410 0.00002 0.00000 -0.04460 -0.04460 3.08951 D76 -0.00131 0.00000 0.00000 -0.00093 -0.00092 -0.00223 D77 3.13732 -0.00000 0.00000 -0.00626 -0.00625 3.13107 D78 -3.13652 0.00000 0.00000 0.00672 0.00672 -3.12980 D79 0.00212 -0.00000 0.00000 0.00139 0.00139 0.00351 D80 -2.10834 -0.00002 0.00000 0.09927 0.09903 -2.00931 D81 -0.00589 0.00000 0.00000 -0.00338 -0.00338 -0.00927 D82 -3.14080 0.00000 0.00000 -0.00347 -0.00347 3.13891 D83 3.13478 0.00000 0.00000 -0.00045 -0.00045 3.13433 D84 -0.00014 0.00000 0.00000 -0.00054 -0.00053 -0.00067 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.858418 0.001800 NO RMS Displacement 0.143895 0.001200 NO Predicted change in Energy=-6.531820D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.947330 -1.076057 -0.806368 2 8 0 -6.260663 -0.441555 0.275887 3 6 0 -4.930514 -0.158004 0.117247 4 6 0 -4.189251 -0.449180 -1.037953 5 6 0 -2.831255 -0.112899 -1.088989 6 6 0 -2.187372 0.517477 -0.016497 7 6 0 -0.710819 0.870360 -0.089066 8 6 0 0.174078 -0.365863 -0.038974 9 6 0 1.619358 -0.191478 -0.125285 10 6 0 2.307464 0.887671 0.501645 11 6 0 3.688199 0.974675 0.499641 12 6 0 4.448341 -0.024497 -0.139508 13 6 0 3.806831 -1.104858 -0.776294 14 6 0 2.425380 -1.176185 -0.764628 15 1 0 1.934590 -2.009873 -1.267963 16 1 0 4.401432 -1.862770 -1.280273 17 7 0 5.875510 0.059533 -0.145625 18 8 0 6.533053 -0.861276 -0.667652 19 8 0 6.427632 1.049279 0.372676 20 1 0 4.194533 1.802657 0.989417 21 1 0 1.739474 1.666862 1.007549 22 1 0 -0.181556 -1.134437 -0.737986 23 1 0 -0.479205 1.525482 0.765957 24 6 0 -2.949369 0.807814 1.126233 25 6 0 -4.301114 0.472962 1.201887 26 1 0 -4.884912 0.699763 2.093857 27 1 0 -2.478359 1.303944 1.976090 28 1 0 -2.269721 -0.341924 -1.994669 29 1 0 -4.649877 -0.930866 -1.897036 30 1 0 -7.977377 -1.213300 -0.465067 31 1 0 -6.938477 -0.442969 -1.705512 32 1 0 -6.503341 -2.054900 -1.038437 33 8 0 -0.423203 1.608826 -1.312429 34 1 0 -1.095985 2.297304 -1.406332 35 1 0 -0.036090 -0.838384 1.157082 36 8 0 -0.254407 -1.240818 2.429309 37 1 0 -1.217158 -1.271374 2.509897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430167 0.000000 3 C 2.400715 1.369257 0.000000 4 C 2.837888 2.452954 1.403119 0.000000 5 C 4.236699 3.705636 2.421555 1.399943 0.000000 6 C 5.081382 4.194870 2.828249 2.446491 1.400786 7 C 6.572452 5.714462 4.348094 3.839408 2.542222 8 C 7.197758 6.442885 5.111210 4.477001 3.193517 9 C 8.639126 7.894189 6.554447 5.885517 4.554433 10 C 9.550828 8.673558 7.323218 6.809172 5.471534 11 C 10.909887 10.051648 8.701230 8.151427 6.797782 12 C 11.463498 10.725170 9.383319 8.694570 7.341788 13 C 10.754241 10.144037 8.833806 8.027185 6.719073 14 C 9.373338 8.778935 7.478207 6.660074 5.372895 15 H 8.942795 8.485592 7.244162 6.323772 5.132624 16 H 11.385864 10.868383 9.588769 8.709580 7.443816 17 N 12.889972 12.153825 10.811410 10.117038 8.759420 18 O 13.482807 12.835326 11.511908 10.736608 9.403609 19 O 13.593998 12.775946 11.424984 10.814502 9.445322 20 H 11.647014 10.717124 9.373972 8.914529 7.573033 21 H 9.288405 8.305598 6.972196 6.619025 5.334285 22 H 6.766371 6.201901 4.923155 4.076908 2.861407 23 H 7.146806 6.126554 4.803030 4.573600 3.414272 24 C 4.823650 3.639874 2.424003 2.793034 2.401848 25 C 3.665379 2.352371 1.403818 2.424819 2.784212 26 H 3.977236 2.549572 2.155187 3.407675 3.874073 27 H 5.777385 4.499254 3.406707 3.883948 3.395099 28 H 4.881704 4.592708 3.402034 2.147418 1.089967 29 H 2.547337 2.748754 2.175640 1.087300 2.151603 30 H 1.093764 2.022798 3.276601 3.906658 5.299314 31 H 1.099700 2.094129 2.726825 2.829120 4.166332 32 H 1.099598 2.095047 2.721692 2.816621 4.154291 33 O 7.073113 6.387703 5.047922 4.300446 2.968666 34 H 6.780690 6.083183 4.801400 4.152971 2.986796 35 H 7.188662 6.299150 5.049709 4.713640 3.658431 36 O 7.435857 6.430487 5.327673 5.303923 4.504528 37 H 6.623490 5.578202 4.555587 4.700699 4.110882 6 7 8 9 10 6 C 0.000000 7 C 1.519868 0.000000 8 C 2.521357 1.521118 0.000000 9 C 3.873712 2.560965 1.458319 0.000000 10 C 4.539720 3.075593 2.532775 1.425164 0.000000 11 C 5.915890 4.439462 3.799499 2.455717 1.383475 12 C 6.658945 5.236435 4.289051 2.833942 2.413811 13 C 6.256175 4.978246 3.779768 2.458274 2.802035 14 C 4.970480 3.805323 2.500311 1.424106 2.424222 15 H 4.994421 4.084573 2.704180 2.170632 3.415598 16 H 7.118640 5.918115 4.653179 3.444872 3.889069 17 N 8.076909 6.636293 5.718275 4.263596 3.719641 18 O 8.852727 7.470409 6.409152 4.988706 4.720347 19 O 8.640171 7.155606 6.424875 4.990685 4.125353 20 H 6.587280 5.108305 4.682320 3.442479 2.153172 21 H 4.217805 2.800164 2.770857 2.179718 1.088894 22 H 2.696788 2.172655 1.098089 2.123174 3.438143 23 H 2.132168 1.101768 2.156821 2.854161 2.870921 24 C 1.403840 2.547934 3.534282 4.841297 5.294410 25 C 2.440153 3.835975 4.719186 6.103676 6.658500 26 H 3.429802 4.713523 5.592665 6.929966 7.368902 27 H 2.161853 2.752646 3.726146 4.841834 5.025074 28 H 2.158360 2.744291 3.130091 4.317658 5.356688 29 H 3.420242 4.693543 5.200208 6.556608 7.580589 30 H 6.059783 7.568743 8.206456 9.656961 10.541658 31 H 5.133053 6.566693 7.305597 8.706143 9.598415 32 H 5.127287 6.558335 6.959863 8.383581 9.415989 33 O 2.445971 1.457626 2.424424 2.970263 3.356705 34 H 2.508098 1.979827 3.251951 3.899770 4.148603 35 H 2.800653 2.219899 1.303072 2.191681 2.983473 36 O 3.579095 3.317770 2.653595 3.337374 3.848316 37 H 3.244066 3.405585 3.041748 4.019476 4.595379 11 12 13 14 15 11 C 0.000000 12 C 1.408785 0.000000 13 C 2.442651 1.408620 0.000000 14 C 2.796299 2.410296 1.383340 0.000000 15 H 3.886785 3.396185 2.136838 1.090531 0.000000 16 H 3.424600 2.163975 1.087187 2.154546 2.471254 17 N 2.457272 1.429654 2.456214 3.716660 4.590527 18 O 3.581408 2.307631 2.739238 4.120867 4.777605 19 O 2.743388 2.309312 3.581765 4.718492 5.677811 20 H 1.087110 2.162726 3.423696 3.883307 4.973780 21 H 2.129465 3.393287 3.890821 3.419648 4.328326 22 H 4.577672 4.798550 3.988680 2.607406 2.350604 23 H 4.212074 5.244332 5.259974 4.251859 4.739406 24 C 6.669165 7.551222 7.274899 6.033203 6.125732 25 C 8.035794 8.865652 8.493615 7.199486 7.151828 26 H 8.724410 9.624037 9.329566 8.070346 8.071528 27 H 6.349390 7.363402 7.271971 6.140785 6.401515 28 H 6.591800 6.976729 6.244276 4.924731 4.581090 29 H 8.882492 9.310638 8.532423 7.169505 6.701880 30 H 11.908130 12.486701 11.788815 10.407136 9.976285 31 H 10.945258 11.501614 10.805702 9.439529 9.020974 32 H 10.742974 11.174522 10.357168 8.976033 8.441172 33 O 4.537551 5.270240 5.054178 4.021294 4.319277 34 H 5.317001 6.142895 6.000771 4.987677 5.268331 35 H 4.194013 4.738532 4.310104 3.141006 3.337187 36 O 4.916927 5.494916 5.175715 4.169732 4.364971 37 H 5.757464 6.377455 6.005601 4.898945 4.975050 16 17 18 19 20 16 H 0.000000 17 N 2.674992 0.000000 18 O 2.433537 1.246100 0.000000 19 O 3.913791 1.246223 2.177985 0.000000 20 H 4.316208 2.674413 3.912939 2.436119 0.000000 21 H 4.977795 4.584769 5.672405 4.771089 2.458878 22 H 4.672078 6.201976 6.720531 7.048656 5.546224 23 H 6.283941 6.585013 7.544774 6.934395 4.687279 24 C 8.182760 8.947404 9.793886 9.410329 7.214136 25 C 9.346179 10.273772 11.074952 10.776165 8.601701 26 H 10.207228 11.009626 11.850430 11.448068 9.212626 27 H 8.243998 8.708465 9.637588 9.052760 6.763854 28 H 6.879507 8.362113 8.917373 9.120511 7.435763 29 H 9.120035 10.715974 11.250518 11.479711 9.696770 30 H 12.422612 13.914907 14.516113 14.605662 12.624061 31 H 11.436354 12.918360 13.517924 13.608767 11.672592 32 H 10.909146 12.589833 13.096174 13.373004 11.551512 33 O 5.943914 6.590564 7.409902 7.077189 5.163289 34 H 6.895193 7.429586 8.290024 7.831171 5.828711 35 H 5.165430 6.119667 6.817905 6.779253 4.990128 36 O 5.985370 6.774738 7.470263 7.356896 5.579346 37 H 6.803212 7.689542 8.386344 8.270185 6.406866 21 22 23 24 25 21 H 0.000000 22 H 3.818970 0.000000 23 H 2.236268 3.070115 0.000000 24 C 4.768365 3.861145 2.597413 0.000000 25 C 6.160509 4.828831 3.988085 1.394656 0.000000 26 H 6.782171 5.788366 4.674974 2.166633 1.089894 27 H 4.342799 4.311290 2.347364 1.090987 2.147640 28 H 5.396498 2.562765 3.783412 3.394679 3.874090 29 H 7.483890 4.620685 5.524462 3.880063 3.419897 30 H 10.241149 7.800996 8.077062 5.647832 4.374600 31 H 9.333752 6.860774 7.190630 5.049378 4.030829 32 H 9.272625 6.395505 7.236379 5.050905 4.032238 33 O 3.172198 2.813161 2.080810 3.601417 4.759219 34 H 3.776786 3.613823 2.386413 3.473831 4.517066 35 H 3.074288 1.923563 2.436635 3.346358 4.462294 36 O 3.801522 3.169918 3.235690 3.627358 4.562834 37 H 4.430797 3.411739 3.377618 3.039425 3.776822 26 27 28 29 30 26 H 0.000000 27 H 2.484029 0.000000 28 H 4.963908 4.303411 0.000000 29 H 4.317571 4.971013 2.453880 0.000000 30 H 4.446487 6.521884 5.972965 3.633533 0.000000 31 H 4.467458 6.041403 4.678793 2.347854 1.792045 32 H 4.474232 6.047288 4.666069 2.331517 1.791599 33 O 5.686477 3.889855 2.771373 4.965539 8.108512 34 H 5.399947 3.786622 2.947766 4.826181 7.782280 35 H 5.172476 3.350376 3.894755 5.533825 8.113937 36 O 5.031894 3.409867 4.943793 6.175232 8.247572 37 H 4.184601 2.916821 4.718356 5.596477 7.386091 31 32 33 34 35 31 H 0.000000 32 H 1.797959 0.000000 33 O 6.842016 7.103945 0.000000 34 H 6.460133 6.951009 0.967189 0.000000 35 H 7.482897 6.937258 3.498168 4.186527 0.000000 36 O 7.900007 7.192855 4.706333 5.285708 1.352101 37 H 7.154678 6.414695 4.851401 5.299717 1.847298 36 37 36 O 0.000000 37 H 0.966602 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.965575 -1.127725 0.417607 2 8 0 -6.267019 0.118491 0.351711 3 6 0 -4.929185 0.092732 0.061191 4 6 0 -4.190949 -1.076653 -0.176066 5 6 0 -2.824346 -0.982814 -0.464909 6 6 0 -2.168625 0.253169 -0.532572 7 6 0 -0.682977 0.334222 -0.842863 8 6 0 0.168762 -0.180721 0.307431 9 6 0 1.618496 -0.191511 0.149795 10 6 0 2.332167 0.846212 -0.517213 11 6 0 3.714713 0.872282 -0.560672 12 6 0 4.450935 -0.152187 0.066316 13 6 0 3.783852 -1.199638 0.731190 14 6 0 2.400963 -1.210052 0.764934 15 1 0 1.890489 -2.029062 1.272769 16 1 0 4.360384 -1.994020 1.198678 17 7 0 5.879838 -0.131496 0.024862 18 8 0 6.515066 -1.015350 0.631535 19 8 0 6.455677 0.770179 -0.614250 20 1 0 4.240633 1.676488 -1.069071 21 1 0 1.782791 1.651615 -1.002187 22 1 0 -0.204052 -1.146726 0.673005 23 1 0 -0.437797 1.390043 -1.040406 24 6 0 -2.927556 1.411188 -0.300670 25 6 0 -4.287979 1.339959 -0.001938 26 1 0 -4.869383 2.243854 0.179200 27 1 0 -2.447241 2.389396 -0.352259 28 1 0 -2.265198 -1.899789 -0.650756 29 1 0 -4.660464 -2.056737 -0.141252 30 1 0 -8.000331 -0.875570 0.666639 31 1 0 -6.936184 -1.649014 -0.550243 32 1 0 -6.546592 -1.776461 1.200366 33 8 0 -0.370758 -0.432184 -2.042785 34 1 0 -1.024727 -0.203004 -2.717512 35 1 0 -0.058901 0.679538 1.259335 36 8 0 -0.293184 1.639327 2.182424 37 1 0 -1.256741 1.705442 2.221213 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0502673 0.0963273 0.0955767 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.3905151347 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.22D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.897539 0.440934 -0.000249 0.000172 Ang= 52.33 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 24779628. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2802 58. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2638. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1802 1502. Error on total polarization charges = 0.02717 SCF Done: E(RB3LYP) = -1012.24778279 A.U. after 17 cycles NFock= 17 Conv=0.58D-08 -V/T= 2.0062 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 0.000030496 0.000045268 0.000073109 2 8 -0.000063352 -0.000141910 0.000055662 3 6 0.000004241 0.000072614 -0.000019486 4 6 -0.000133666 -0.000032671 -0.000020450 5 6 -0.000149276 0.000133117 0.000018844 6 6 0.000125260 -0.000213515 -0.000315533 7 6 0.000124981 -0.000109809 0.000251861 8 6 -0.000001021 0.000695678 0.000583236 9 6 0.000496121 0.000030723 0.000486058 10 6 -0.000490683 0.000201162 -0.000425953 11 6 0.000146561 0.000092441 -0.000208628 12 6 -0.000302890 -0.000061716 -0.000065088 13 6 0.000241699 0.000063018 0.000096091 14 6 -0.000092066 -0.000171227 0.000370630 15 1 -0.000004853 -0.000070581 0.000114323 16 1 -0.000007913 -0.000075968 0.000170337 17 7 0.000290753 -0.000025058 -0.000000407 18 8 0.000074595 0.000134517 -0.000254749 19 8 -0.000230575 -0.000144774 0.000153037 20 1 0.000024178 0.000059545 -0.000039807 21 1 -0.000138218 0.000018171 -0.000218554 22 1 0.000067822 0.000329272 -0.000372946 23 1 -0.000113302 0.000163688 -0.000309861 24 6 -0.000016790 0.000032856 0.000181412 25 6 0.000088041 0.000041142 -0.000009657 26 1 -0.000005050 0.000122102 -0.000049268 27 1 -0.000037442 -0.000003973 -0.000112536 28 1 -0.000054131 -0.000028387 -0.000003875 29 1 0.000003257 -0.000079840 0.000061906 30 1 -0.000025091 0.000049728 0.000015320 31 1 0.000011163 -0.000024638 -0.000051666 32 1 -0.000006198 -0.000021630 0.000047697 33 8 -0.000328876 -0.000294972 -0.000515344 34 1 0.000605645 0.000474184 0.000188023 35 1 -0.000673203 0.000038606 0.000165985 36 8 0.000412585 -0.001515524 -0.000021392 37 1 0.000127198 0.000218363 -0.000018335 ------------------------------------------------------------------- Cartesian Forces: Max 0.001515524 RMS 0.000260430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003252177 RMS 0.000433104 Search for a saddle point. Step number 112 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 46 69 70 111 112 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05989 0.00067 0.00210 0.00368 0.00391 Eigenvalues --- 0.00473 0.00574 0.00675 0.01367 0.01498 Eigenvalues --- 0.01702 0.01715 0.01784 0.01805 0.01841 Eigenvalues --- 0.01997 0.02041 0.02103 0.02155 0.02291 Eigenvalues --- 0.02326 0.02397 0.02502 0.02548 0.02750 Eigenvalues --- 0.02800 0.02815 0.02864 0.03217 0.04082 Eigenvalues --- 0.04366 0.05213 0.05474 0.06438 0.06523 Eigenvalues --- 0.07622 0.07830 0.08309 0.08406 0.09516 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11404 Eigenvalues --- 0.11739 0.11759 0.12356 0.12456 0.12557 Eigenvalues --- 0.12824 0.15336 0.16163 0.17164 0.17315 Eigenvalues --- 0.17844 0.18083 0.18219 0.18418 0.18852 Eigenvalues --- 0.19433 0.19824 0.20900 0.21797 0.21935 Eigenvalues --- 0.22148 0.24308 0.25588 0.27992 0.29328 Eigenvalues --- 0.32079 0.32687 0.33005 0.33155 0.34017 Eigenvalues --- 0.34169 0.34298 0.34550 0.35492 0.35681 Eigenvalues --- 0.35739 0.35854 0.36105 0.36484 0.36529 Eigenvalues --- 0.36715 0.36786 0.37438 0.39416 0.40379 Eigenvalues --- 0.41156 0.41963 0.44203 0.44869 0.45261 Eigenvalues --- 0.45903 0.46428 0.49082 0.49886 0.50245 Eigenvalues --- 0.51798 0.52326 0.52369 0.52582 0.68036 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 -0.81991 0.52561 -0.06022 -0.05533 -0.05425 D39 D35 D44 D36 D38 1 -0.05290 0.05173 -0.05139 -0.05114 0.04997 RFO step: Lambda0=7.895211464D-10 Lambda=-1.39033441D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10536886 RMS(Int)= 0.00328347 Iteration 2 RMS(Cart)= 0.00554817 RMS(Int)= 0.00020141 Iteration 3 RMS(Cart)= 0.00001841 RMS(Int)= 0.00020124 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00020124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70262 -0.00009 0.00000 -0.00026 -0.00026 2.70237 R2 2.06691 0.00002 0.00000 0.00007 0.00007 2.06699 R3 2.07813 0.00003 0.00000 0.00006 0.00006 2.07819 R4 2.07794 0.00001 0.00000 0.00014 0.00014 2.07808 R5 2.58752 0.00008 0.00000 0.00022 0.00022 2.58774 R6 2.65151 0.00009 0.00000 0.00035 0.00035 2.65186 R7 2.65283 -0.00011 0.00000 -0.00040 -0.00040 2.65243 R8 2.64551 0.00030 0.00000 0.00043 0.00043 2.64594 R9 2.05470 -0.00001 0.00000 -0.00006 -0.00006 2.05464 R10 2.64710 0.00017 0.00000 -0.00006 -0.00006 2.64705 R11 2.05974 -0.00002 0.00000 0.00018 0.00018 2.05992 R12 2.87213 0.00023 0.00000 0.00018 0.00018 2.87232 R13 2.65287 0.00005 0.00000 0.00046 0.00046 2.65334 R14 2.87450 0.00013 0.00000 -0.00428 -0.00428 2.87022 R15 2.08204 -0.00025 0.00000 -0.00063 -0.00059 2.08145 R16 2.75451 0.00034 0.00000 0.00169 0.00168 2.75619 R17 2.75582 0.00000 0.00000 0.00232 0.00232 2.75814 R18 2.07509 -0.00002 0.00000 0.00095 0.00095 2.07604 R19 2.46245 0.00059 0.00000 -0.00334 -0.00335 2.45910 R20 2.69317 -0.00044 0.00000 -0.00204 -0.00204 2.69113 R21 2.69117 -0.00004 0.00000 0.00048 0.00048 2.69165 R22 2.61439 0.00007 0.00000 0.00123 0.00123 2.61562 R23 2.05771 -0.00002 0.00000 -0.00091 -0.00091 2.05680 R24 2.66222 -0.00000 0.00000 -0.00120 -0.00120 2.66102 R25 2.05434 0.00004 0.00000 0.00001 0.00001 2.05435 R26 2.66191 -0.00011 0.00000 -0.00002 -0.00002 2.66189 R27 2.70165 0.00013 0.00000 0.00145 0.00145 2.70311 R28 2.61413 0.00017 0.00000 -0.00024 -0.00024 2.61389 R29 2.05449 -0.00003 0.00000 -0.00007 -0.00007 2.05442 R30 2.06080 0.00000 0.00000 0.00006 0.00006 2.06086 R31 2.35479 0.00005 0.00000 -0.00041 -0.00041 2.35438 R32 2.35502 -0.00015 0.00000 -0.00064 -0.00064 2.35438 R33 3.93216 0.00010 0.00000 -0.00040 -0.00042 3.93174 R34 2.63552 -0.00021 0.00000 -0.00028 -0.00028 2.63524 R35 2.06167 -0.00011 0.00000 0.00003 0.00003 2.06169 R36 2.05960 -0.00001 0.00000 -0.00001 -0.00001 2.05959 R37 1.82772 -0.00010 0.00000 0.00003 0.00003 1.82775 R38 2.55510 0.00026 0.00000 0.01134 0.01134 2.56644 R39 1.82661 -0.00013 0.00000 -0.00001 -0.00001 1.82661 A1 1.84595 -0.00005 0.00000 -0.00027 -0.00027 1.84568 A2 1.93848 0.00008 0.00000 0.00080 0.00080 1.93928 A3 1.93990 -0.00005 0.00000 -0.00034 -0.00034 1.93956 A4 1.91235 -0.00001 0.00000 -0.00031 -0.00031 1.91204 A5 1.91178 0.00002 0.00000 0.00018 0.00018 1.91195 A6 1.91416 0.00000 0.00000 -0.00006 -0.00006 1.91410 A7 2.06079 0.00015 0.00000 0.00055 0.00055 2.06133 A8 2.17198 0.00020 0.00000 0.00031 0.00032 2.17230 A9 2.02540 -0.00017 0.00000 -0.00029 -0.00029 2.02511 A10 2.08579 -0.00004 0.00000 -0.00003 -0.00003 2.08576 A11 2.08591 0.00002 0.00000 0.00055 0.00054 2.08645 A12 2.11604 -0.00004 0.00000 -0.00072 -0.00072 2.11532 A13 2.08124 0.00002 0.00000 0.00018 0.00018 2.08141 A14 2.12477 -0.00008 0.00000 -0.00045 -0.00045 2.12432 A15 2.07096 -0.00002 0.00000 -0.00069 -0.00069 2.07027 A16 2.08741 0.00010 0.00000 0.00116 0.00116 2.08856 A17 2.11121 0.00120 0.00000 0.00716 0.00716 2.11836 A18 2.05647 -0.00015 0.00000 -0.00050 -0.00051 2.05596 A19 2.11551 -0.00105 0.00000 -0.00664 -0.00664 2.10886 A20 1.95508 0.00084 0.00000 0.00700 0.00699 1.96207 A21 1.88098 -0.00048 0.00000 -0.00624 -0.00625 1.87472 A22 1.92772 0.00037 0.00000 0.00319 0.00319 1.93091 A23 1.91282 0.00007 0.00000 0.00065 0.00070 1.91352 A24 1.90137 -0.00081 0.00000 -0.00385 -0.00385 1.89752 A25 2.06850 -0.00157 0.00000 -0.00215 -0.00284 2.06566 A26 1.93849 0.00004 0.00000 -0.00325 -0.00233 1.93616 A27 1.80401 0.00208 0.00000 0.04492 0.04498 1.84899 A28 1.94657 0.00079 0.00000 -0.00161 -0.00202 1.94455 A29 1.83126 -0.00036 0.00000 0.00416 0.00371 1.83497 A30 1.85277 -0.00087 0.00000 -0.04365 -0.04360 1.80917 A31 2.14482 -0.00062 0.00000 0.00501 0.00500 2.14983 A32 2.09996 0.00043 0.00000 -0.00498 -0.00499 2.09497 A33 2.03510 0.00020 0.00000 0.00049 0.00049 2.03559 A34 2.12804 -0.00004 0.00000 -0.00057 -0.00058 2.12746 A35 2.08791 -0.00015 0.00000 0.00099 0.00096 2.08887 A36 2.06719 0.00019 0.00000 -0.00032 -0.00034 2.06685 A37 2.08812 -0.00003 0.00000 0.00022 0.00022 2.08835 A38 2.10841 0.00003 0.00000 -0.00004 -0.00006 2.10835 A39 2.08665 0.00001 0.00000 -0.00015 -0.00016 2.08649 A40 2.09824 0.00007 0.00000 0.00041 0.00042 2.09866 A41 2.09311 -0.00022 0.00000 -0.00107 -0.00107 2.09204 A42 2.09182 0.00015 0.00000 0.00065 0.00064 2.09247 A43 2.08349 -0.00007 0.00000 -0.00068 -0.00068 2.08281 A44 2.08881 0.00004 0.00000 0.00058 0.00058 2.08939 A45 2.11079 0.00004 0.00000 0.00017 0.00016 2.11096 A46 2.13335 -0.00011 0.00000 0.00014 0.00014 2.13349 A47 2.07270 0.00005 0.00000 -0.00009 -0.00010 2.07260 A48 2.07711 0.00006 0.00000 -0.00002 -0.00002 2.07709 A49 2.07730 0.00026 0.00000 0.00071 0.00071 2.07801 A50 2.07964 -0.00035 0.00000 -0.00125 -0.00125 2.07839 A51 2.12624 0.00009 0.00000 0.00054 0.00054 2.12678 A52 2.11834 0.00021 0.00000 0.00107 0.00106 2.11941 A53 2.08725 -0.00013 0.00000 -0.00062 -0.00062 2.08664 A54 2.07759 -0.00008 0.00000 -0.00045 -0.00045 2.07714 A55 2.09504 0.00004 0.00000 -0.00060 -0.00060 2.09444 A56 2.07796 0.00001 0.00000 0.00042 0.00042 2.07838 A57 2.11017 -0.00004 0.00000 0.00018 0.00018 2.11035 A58 1.88059 0.00021 0.00000 0.00244 0.00205 1.88264 A59 1.67777 0.00001 0.00000 -0.03828 -0.03790 1.63986 A60 1.82211 -0.00014 0.00000 0.00095 0.00095 1.82307 A61 3.14990 0.00087 0.00000 0.00704 0.00741 3.15731 A62 3.21032 -0.00325 0.00000 -0.07471 -0.07464 3.13568 D1 3.13371 0.00007 0.00000 0.00695 0.00695 3.14066 D2 -1.07607 0.00008 0.00000 0.00685 0.00685 -1.06922 D3 1.06022 0.00010 0.00000 0.00709 0.00709 1.06731 D4 -0.00146 0.00009 0.00000 0.00343 0.00343 0.00196 D5 3.13411 0.00009 0.00000 0.00369 0.00369 3.13780 D6 3.14153 -0.00002 0.00000 -0.00057 -0.00057 3.14096 D7 0.00132 -0.00002 0.00000 -0.00128 -0.00127 0.00005 D8 0.00615 -0.00002 0.00000 -0.00084 -0.00084 0.00531 D9 -3.13405 -0.00002 0.00000 -0.00155 -0.00154 -3.13560 D10 -3.13416 -0.00009 0.00000 -0.00325 -0.00325 -3.13741 D11 0.00096 -0.00007 0.00000 -0.00321 -0.00321 -0.00225 D12 0.00172 -0.00008 0.00000 -0.00300 -0.00300 -0.00128 D13 3.13685 -0.00007 0.00000 -0.00296 -0.00296 3.13388 D14 -0.00684 0.00011 0.00000 0.00442 0.00442 -0.00243 D15 -3.13745 0.00002 0.00000 0.00204 0.00204 -3.13541 D16 3.13339 0.00011 0.00000 0.00511 0.00511 3.13850 D17 0.00279 0.00001 0.00000 0.00273 0.00273 0.00552 D18 3.13788 -0.00006 0.00000 -0.00094 -0.00092 3.13695 D19 -0.00045 -0.00009 0.00000 -0.00398 -0.00398 -0.00443 D20 -0.01480 0.00004 0.00000 0.00145 0.00146 -0.01334 D21 3.13005 0.00001 0.00000 -0.00159 -0.00159 3.12846 D22 -1.22961 0.00030 0.00000 0.03432 0.03432 -1.19530 D23 2.94814 0.00001 0.00000 0.03335 0.03333 2.98147 D24 0.89327 0.00010 0.00000 0.03645 0.03648 0.92975 D25 1.90860 0.00034 0.00000 0.03749 0.03748 1.94608 D26 -0.19683 0.00005 0.00000 0.03651 0.03649 -0.16034 D27 -2.25170 0.00014 0.00000 0.03962 0.03965 -2.21205 D28 0.00855 -0.00001 0.00000 0.00004 0.00004 0.00858 D29 -3.13506 0.00007 0.00000 0.00213 0.00212 -3.13294 D30 -3.12977 -0.00006 0.00000 -0.00305 -0.00303 -3.13281 D31 0.00980 0.00003 0.00000 -0.00095 -0.00094 0.00886 D32 3.12109 0.00018 0.00000 0.04766 0.04757 -3.11452 D33 0.83364 0.00050 0.00000 0.05564 0.05581 0.88945 D34 -1.14647 0.00040 0.00000 0.08386 0.08377 -1.06269 D35 -1.07524 0.00017 0.00000 0.04474 0.04466 -1.03058 D36 2.92049 0.00048 0.00000 0.05272 0.05289 2.97339 D37 0.94039 0.00038 0.00000 0.08095 0.08086 1.02125 D38 0.98315 -0.00027 0.00000 0.04166 0.04157 1.02472 D39 -1.30431 0.00004 0.00000 0.04963 0.04981 -1.25450 D40 2.99877 -0.00006 0.00000 0.07786 0.07778 3.07655 D41 0.81448 0.00008 0.00000 0.08225 0.08229 0.89677 D42 2.96882 0.00083 0.00000 0.09052 0.09056 3.05937 D43 0.66798 -0.00005 0.00000 -0.10996 -0.11013 0.55785 D44 -2.56391 0.00012 0.00000 -0.10275 -0.10291 -2.66683 D45 2.95180 -0.00071 0.00000 -0.11871 -0.11854 2.83326 D46 -0.28009 -0.00054 0.00000 -0.11150 -0.11133 -0.39142 D47 -1.33296 -0.00155 0.00000 -0.16842 -0.16842 -1.50138 D48 1.71833 -0.00139 0.00000 -0.16120 -0.16120 1.55713 D49 0.88293 0.00036 0.00000 -0.07680 -0.07846 0.80447 D50 3.04735 -0.00008 0.00000 -0.04317 -0.04305 3.00430 D51 -1.15921 -0.00063 0.00000 -0.08090 -0.07937 -1.23857 D52 3.04743 0.00024 0.00000 0.00909 0.00911 3.05654 D53 -0.08422 0.00002 0.00000 -0.00345 -0.00344 -0.08766 D54 -0.00699 0.00006 0.00000 0.00240 0.00240 -0.00460 D55 -3.13864 -0.00015 0.00000 -0.01014 -0.01015 3.13439 D56 -3.04982 -0.00011 0.00000 -0.00942 -0.00940 -3.05922 D57 0.10003 -0.00018 0.00000 -0.01377 -0.01375 0.08628 D58 0.00698 0.00000 0.00000 -0.00239 -0.00239 0.00459 D59 -3.12635 -0.00007 0.00000 -0.00674 -0.00675 -3.13310 D60 0.00229 -0.00006 0.00000 -0.00042 -0.00042 0.00187 D61 -3.13436 -0.00012 0.00000 -0.00864 -0.00864 3.14018 D62 3.13405 0.00015 0.00000 0.01198 0.01198 -3.13715 D63 -0.00259 0.00009 0.00000 0.00376 0.00376 0.00116 D64 0.00282 -0.00001 0.00000 -0.00170 -0.00170 0.00112 D65 3.14128 -0.00003 0.00000 -0.00431 -0.00431 3.13698 D66 3.13953 0.00005 0.00000 0.00642 0.00642 -3.13724 D67 -0.00519 0.00003 0.00000 0.00381 0.00382 -0.00138 D68 -0.00284 0.00007 0.00000 0.00171 0.00170 -0.00114 D69 3.12490 0.00010 0.00000 0.00772 0.00772 3.13262 D70 -3.14131 0.00010 0.00000 0.00432 0.00432 -3.13700 D71 -0.01357 0.00012 0.00000 0.01033 0.01033 -0.00324 D72 3.09044 0.00031 0.00000 0.04255 0.04255 3.13299 D73 -0.04897 0.00022 0.00000 0.04155 0.04155 -0.00742 D74 -0.05426 0.00028 0.00000 0.03995 0.03995 -0.01432 D75 3.08951 0.00019 0.00000 0.03895 0.03895 3.12846 D76 -0.00223 -0.00007 0.00000 0.00040 0.00040 -0.00183 D77 3.13107 0.00001 0.00000 0.00476 0.00477 3.13584 D78 -3.12980 -0.00009 0.00000 -0.00569 -0.00569 -3.13549 D79 0.00351 -0.00002 0.00000 -0.00133 -0.00133 0.00218 D80 -2.00931 -0.00048 0.00000 -0.07566 -0.07577 -2.08508 D81 -0.00927 0.00010 0.00000 0.00343 0.00343 -0.00584 D82 3.13891 0.00009 0.00000 0.00339 0.00339 -3.14088 D83 3.13433 0.00001 0.00000 0.00135 0.00135 3.13568 D84 -0.00067 0.00000 0.00000 0.00131 0.00132 0.00064 Item Value Threshold Converged? Maximum Force 0.003252 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.639282 0.001800 NO RMS Displacement 0.106958 0.001200 NO Predicted change in Energy=-8.340471D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.966075 -1.049101 -0.732585 2 8 0 -6.262311 -0.390914 0.324057 3 6 0 -4.931784 -0.122071 0.143488 4 6 0 -4.205856 -0.446550 -1.012800 5 6 0 -2.845861 -0.122142 -1.087945 6 6 0 -2.183822 0.524226 -0.036265 7 6 0 -0.705697 0.867427 -0.123726 8 6 0 0.177875 -0.367830 -0.104656 9 6 0 1.625335 -0.185430 -0.147841 10 6 0 2.287017 0.935963 0.428937 11 6 0 3.667300 1.034310 0.459913 12 6 0 4.451751 0.004000 -0.093247 13 6 0 3.836543 -1.120877 -0.676645 14 6 0 2.455942 -1.202852 -0.698967 15 1 0 1.985188 -2.073537 -1.156812 16 1 0 4.450376 -1.907310 -1.108655 17 7 0 5.878490 0.103624 -0.068765 18 8 0 6.558117 -0.820921 -0.554101 19 8 0 6.406558 1.111705 0.438334 20 1 0 4.153906 1.899253 0.903655 21 1 0 1.700198 1.745773 0.858461 22 1 0 -0.156452 -1.101122 -0.851255 23 1 0 -0.464511 1.508387 0.738947 24 6 0 -2.931038 0.847152 1.107782 25 6 0 -4.285226 0.528959 1.205671 26 1 0 -4.857345 0.784231 2.097506 27 1 0 -2.446029 1.358181 1.940788 28 1 0 -2.297951 -0.375904 -1.995491 29 1 0 -4.680314 -0.945791 -1.854108 30 1 0 -7.994875 -1.162152 -0.378755 31 1 0 -6.957154 -0.444557 -1.651203 32 1 0 -6.536503 -2.040410 -0.937664 33 8 0 -0.424956 1.625060 -1.337992 34 1 0 -1.044729 2.366679 -1.375002 35 1 0 -0.056560 -0.957385 1.031501 36 8 0 -0.279374 -1.579112 2.218199 37 1 0 -1.241653 -1.587825 2.309069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430030 0.000000 3 C 2.401089 1.369373 0.000000 4 C 2.839084 2.453424 1.403303 0.000000 5 C 4.238125 3.706497 2.422293 1.400170 0.000000 6 C 5.082339 4.195401 2.828658 2.446355 1.400756 7 C 6.575419 5.714884 4.348600 3.842929 2.547404 8 C 7.203780 6.454480 5.121580 4.477501 3.189074 9 C 8.654490 7.904421 6.563894 5.900774 4.569398 10 C 9.534639 8.652318 7.301507 6.793184 5.455909 11 C 10.900978 10.032292 8.682257 8.145453 6.793710 12 C 11.484099 10.729456 9.387367 8.717955 7.366170 13 C 10.803001 10.174532 8.863057 8.077617 6.769132 14 C 9.423332 8.815541 7.513742 6.711933 5.424790 15 H 9.019676 8.546662 7.303663 6.402878 5.210731 16 H 11.454838 10.913926 9.632231 8.779144 7.511480 17 N 12.913260 12.157217 10.814713 10.143369 8.786580 18 O 13.527295 12.857661 11.532253 10.780245 9.445003 19 O 13.596598 12.758181 11.409082 10.823922 9.458285 20 H 11.619985 10.680748 9.338810 8.891637 7.553095 21 H 9.243757 8.261512 6.926992 6.571863 5.286232 22 H 6.810856 6.258375 4.975123 4.105147 2.871819 23 H 7.139782 6.115060 4.792650 4.570346 3.415697 24 C 4.823303 3.639288 2.423271 2.792077 2.401666 25 C 3.665251 2.352079 1.403606 2.424774 2.785027 26 H 3.977093 2.549514 2.155252 3.407824 3.874878 27 H 5.776916 4.498574 3.405938 3.883005 3.394767 28 H 4.882572 4.593112 3.402461 2.147271 1.090064 29 H 2.548174 2.748637 2.175348 1.087267 2.151888 30 H 1.093803 2.022506 3.276741 3.907783 5.300653 31 H 1.099733 2.094597 2.725258 2.824394 4.162204 32 H 1.099674 2.094745 2.724709 2.824527 4.162113 33 O 7.092525 6.395411 5.055567 4.323486 2.996001 34 H 6.866047 6.141195 4.858897 4.247137 3.085564 35 H 7.131747 6.271579 5.025348 4.653684 3.601372 36 O 7.328029 6.387106 5.298331 5.209540 4.431726 37 H 6.504683 5.529908 4.522748 4.596066 4.032544 6 7 8 9 10 6 C 0.000000 7 C 1.519964 0.000000 8 C 2.525480 1.518855 0.000000 9 C 3.876305 2.557890 1.459547 0.000000 10 C 4.513794 3.044087 2.536352 1.424085 0.000000 11 C 5.894234 4.414927 3.802739 2.454944 1.384128 12 C 6.656178 5.229311 4.290036 2.833282 2.413981 13 C 6.273854 4.989089 3.778902 2.458482 2.802487 14 C 4.994936 3.822684 2.498011 1.424358 2.423888 15 H 5.038317 4.117935 2.698675 2.170821 3.415082 16 H 7.146675 5.937536 4.651052 3.445125 3.889538 17 N 8.073341 6.628569 5.720190 4.263699 3.720104 18 O 8.859970 7.469855 6.412081 4.990113 4.721790 19 O 8.623515 7.138610 6.424980 4.988612 4.123299 20 H 6.552934 5.073058 4.686703 3.441688 2.153731 21 H 4.168732 2.743085 2.777117 2.178943 1.088411 22 H 2.723269 2.169367 1.098591 2.123217 3.429161 23 H 2.127335 1.101456 2.155114 2.832467 2.827487 24 C 1.404085 2.543455 3.551271 4.837701 5.262776 25 C 2.440968 3.833391 4.737136 6.105496 6.630486 26 H 3.430496 4.709243 5.615175 6.928706 7.338191 27 H 2.161705 2.744414 3.748042 4.829193 4.986550 28 H 2.159127 2.754025 3.115291 4.340768 5.349839 29 H 3.420230 4.698889 5.195827 6.576527 7.569477 30 H 6.060488 7.570757 8.215833 9.672423 10.524817 31 H 5.131400 6.567740 7.301118 8.717016 9.575360 32 H 5.131834 6.566302 6.969526 8.407163 9.411743 33 O 2.449477 1.458515 2.419945 2.982957 3.309334 34 H 2.546445 1.982017 3.253626 3.892099 4.049898 35 H 2.803665 2.255186 1.301302 2.194433 3.072492 36 O 3.624025 3.413490 2.659311 3.341917 4.014153 37 H 3.293787 3.497714 3.054425 4.027746 4.728204 11 12 13 14 15 11 C 0.000000 12 C 1.408151 0.000000 13 C 2.442384 1.408610 0.000000 14 C 2.795583 2.409697 1.383212 0.000000 15 H 3.886130 3.395771 2.136735 1.090561 0.000000 16 H 3.424433 2.164291 1.087152 2.154500 2.471256 17 N 2.456632 1.430423 2.457330 3.717239 4.591479 18 O 3.581471 2.308605 2.740795 4.122462 4.779539 19 O 2.740437 2.308866 3.582259 4.717838 5.677920 20 H 1.087115 2.162062 3.423340 3.882594 4.973120 21 H 2.129438 3.392722 3.890784 3.419228 4.327779 22 H 4.571685 4.799105 3.996860 2.618806 2.371830 23 H 4.168270 5.208202 5.236029 4.236445 4.735516 24 C 6.632708 7.527214 7.270314 6.040398 6.150454 25 C 8.003387 8.848589 8.498717 7.215966 7.188351 26 H 8.684112 9.595177 9.322501 8.077928 8.098004 27 H 6.298465 7.317818 7.243437 6.128337 6.403709 28 H 6.603175 7.022915 6.318730 4.996431 4.683014 29 H 8.885839 9.348654 8.599646 7.233711 6.796098 30 H 11.896812 12.504396 11.835239 10.455801 10.051749 31 H 10.932651 11.523521 10.858686 9.491477 9.102937 32 H 10.748243 11.208674 10.416993 9.034520 8.524573 33 O 4.508658 5.287674 5.112526 4.087177 4.418284 34 H 5.229277 6.118533 6.039666 5.045124 5.379918 35 H 4.261537 4.744912 4.254497 3.060628 3.194252 36 O 5.049532 5.498415 5.052808 4.016638 4.094312 37 H 5.864536 6.381213 5.909365 4.782122 4.760330 16 17 18 19 20 16 H 0.000000 17 N 2.676702 0.000000 18 O 2.435229 1.245884 0.000000 19 O 3.915900 1.245886 2.177829 0.000000 20 H 4.315925 2.672840 3.912113 2.431296 0.000000 21 H 4.977754 4.584160 5.672973 4.767428 2.458918 22 H 4.683915 6.203566 6.726980 7.045051 5.537251 23 H 6.263924 6.546711 7.510989 6.889073 4.637853 24 C 8.184432 8.918793 9.776931 9.365300 7.165543 25 C 9.359608 10.252132 11.067839 10.735113 8.554991 26 H 10.205759 10.973336 11.828791 11.390154 9.158122 27 H 8.217234 8.655046 9.594144 8.982562 6.702801 28 H 6.976504 8.414060 8.983629 9.159965 7.430198 29 H 9.211391 10.759975 11.314059 11.506837 9.682095 30 H 12.488887 13.934437 14.558048 14.602717 12.594033 31 H 11.513720 12.944434 13.564948 13.615319 11.639433 32 H 10.989016 12.628695 13.156875 13.392238 11.541068 33 O 6.024873 6.607506 7.440471 7.077319 5.105500 34 H 6.966642 7.399908 8.284802 7.770768 5.695311 35 H 5.078888 6.128715 6.803434 6.812113 5.089671 36 O 5.791909 6.780936 7.416993 7.423618 5.786279 37 H 6.646962 7.694903 8.343998 8.323596 6.576242 21 22 23 24 25 21 H 0.000000 22 H 3.804614 0.000000 23 H 2.180964 3.071349 0.000000 24 C 4.724196 3.915600 2.580121 0.000000 25 C 6.117720 4.892329 3.971772 1.394509 0.000000 26 H 6.742490 5.860728 4.654790 2.166604 1.089887 27 H 4.302657 4.368733 2.322368 1.091001 2.147243 28 H 5.350865 2.534016 3.793311 3.395139 3.874981 29 H 7.437303 4.636288 5.524483 3.879098 3.419535 30 H 10.197117 7.852888 8.067678 5.647083 4.373987 31 H 9.276083 6.878992 7.188965 5.048774 4.030962 32 H 9.241456 6.449402 7.230081 5.051856 4.032839 33 O 3.058637 2.782279 2.080590 3.587116 4.751142 34 H 3.592841 3.617871 2.354166 3.468622 4.531877 35 H 3.228499 1.890875 2.516356 3.394819 4.485662 36 O 4.101518 3.108879 3.428573 3.761795 4.638537 37 H 4.676711 3.376712 3.557494 3.197847 3.868023 26 27 28 29 30 26 H 0.000000 27 H 2.483631 0.000000 28 H 4.964779 4.303867 0.000000 29 H 4.317356 4.970065 2.453653 0.000000 30 H 4.445714 6.520894 5.973857 3.634528 0.000000 31 H 4.468998 6.041731 4.672410 2.340172 1.791907 32 H 4.473302 6.047139 4.674923 2.341688 1.791805 33 O 5.670601 3.860875 2.818559 4.998372 8.123569 34 H 5.394301 3.738337 3.078528 4.941606 7.858097 35 H 5.217003 3.449378 3.811120 5.450318 8.065209 36 O 5.153423 3.660470 4.824680 6.029348 8.151502 37 H 4.329508 3.203920 4.594971 5.437705 7.280907 31 32 33 34 35 31 H 0.000000 32 H 1.798008 0.000000 33 O 6.859375 7.137714 0.000000 34 H 6.552564 7.055018 0.967206 0.000000 35 H 7.421461 6.858587 3.524094 4.221035 0.000000 36 O 7.800783 7.023100 4.788988 5.391301 1.358102 37 H 7.046827 6.227483 4.928558 5.408259 1.853127 36 37 36 O 0.000000 37 H 0.966599 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.986704 -1.073093 -0.318023 2 8 0 -6.266671 -0.054247 0.380901 3 6 0 -4.929020 0.083363 0.122180 4 6 0 -4.210611 -0.707789 -0.787340 5 6 0 -2.842129 -0.476729 -0.972665 6 6 0 -2.164123 0.530323 -0.273901 7 6 0 -0.677024 0.770516 -0.476715 8 6 0 0.172332 -0.367428 0.062357 9 6 0 1.624308 -0.254537 -0.034070 10 6 0 2.315653 0.988506 0.035956 11 6 0 3.698067 1.057197 0.040944 12 6 0 4.454773 -0.128414 -0.026958 13 6 0 3.809798 -1.378498 -0.100984 14 6 0 2.427503 -1.428701 -0.104865 15 1 0 1.933715 -2.399028 -0.167811 16 1 0 4.402462 -2.287884 -0.161533 17 7 0 5.883670 -0.062377 -0.027824 18 8 0 6.538394 -1.121124 -0.079011 19 8 0 6.438446 1.051975 0.023906 20 1 0 4.207563 2.016081 0.093624 21 1 0 1.750638 1.917484 0.084920 22 1 0 -0.180902 -1.335429 -0.318564 23 1 0 -0.419592 1.704746 0.046877 24 6 0 -2.903838 1.315518 0.624846 25 6 0 -4.266377 1.099378 0.828385 26 1 0 -4.832554 1.714439 1.527668 27 1 0 -2.406193 2.113279 1.178209 28 1 0 -2.300088 -1.096323 -1.687183 29 1 0 -4.697373 -1.498510 -1.353000 30 1 0 -8.018719 -1.004611 0.037871 31 1 0 -6.959908 -0.902922 -1.404179 32 1 0 -6.584170 -2.070626 -0.089599 33 8 0 -0.373894 0.951150 -1.891901 34 1 0 -0.973056 1.625951 -2.239948 35 1 0 -0.079792 -0.428508 1.337540 36 8 0 -0.321253 -0.498254 2.672183 37 1 0 -1.283537 -0.445164 2.746368 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0539357 0.0959574 0.0956840 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.2128883384 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.57D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.940210 -0.340596 0.000051 -0.000097 Ang= -39.83 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25143075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 1750. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2230 2111. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2380. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2785 2611. Error on total polarization charges = 0.02714 SCF Done: E(RB3LYP) = -1012.24860087 A.U. after 17 cycles NFock= 17 Conv=0.23D-08 -V/T= 2.0062 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 -0.000002641 0.000014588 -0.000008980 2 8 0.000012562 -0.000023738 0.000025573 3 6 -0.000021194 0.000005914 -0.000041855 4 6 -0.000028689 0.000008369 0.000016346 5 6 0.000037436 -0.000002412 0.000062103 6 6 0.000018262 0.000018622 0.000017507 7 6 0.000024558 -0.000039111 0.000196299 8 6 -0.000097196 0.000264836 0.000065648 9 6 -0.000025793 0.000056070 0.000075923 10 6 0.000005717 0.000047696 -0.000147883 11 6 -0.000001553 -0.000000328 -0.000005026 12 6 -0.000010675 -0.000003195 0.000010770 13 6 0.000005491 0.000005406 0.000000528 14 6 0.000004824 -0.000093688 0.000236395 15 1 0.000006934 -0.000010671 0.000001436 16 1 0.000002068 -0.000008985 -0.000001096 17 7 0.000008051 0.000012747 -0.000010615 18 8 -0.000044858 0.000040124 -0.000014830 19 8 0.000057661 -0.000025303 0.000029288 20 1 -0.000024807 -0.000002932 -0.000004873 21 1 0.000022676 0.000008165 0.000023441 22 1 0.000160075 0.000117489 -0.000177457 23 1 0.000067678 0.000075722 -0.000021656 24 6 -0.000029664 -0.000001432 -0.000032147 25 6 0.000047527 -0.000010003 0.000006243 26 1 0.000008339 0.000011922 -0.000006605 27 1 -0.000000686 0.000027258 -0.000011339 28 1 -0.000026065 -0.000005138 0.000027118 29 1 -0.000007343 -0.000010764 -0.000015124 30 1 0.000000736 0.000001512 -0.000003629 31 1 0.000007944 -0.000009729 0.000005650 32 1 0.000002310 -0.000005930 0.000010688 33 8 -0.000327927 -0.000296016 -0.000132173 34 1 0.000156852 0.000138188 0.000092614 35 1 -0.000090551 -0.000216351 -0.000152716 36 8 0.000086666 -0.000320695 -0.000203302 37 1 -0.000004726 0.000231792 0.000087736 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327927 RMS 0.000089613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301726 RMS 0.000067858 Search for a saddle point. Step number 113 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 46 47 48 49 52 53 56 57 58 59 60 61 62 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 104 105 106 107 109 110 111 112 113 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05989 0.00018 0.00156 0.00370 0.00380 Eigenvalues --- 0.00475 0.00540 0.00671 0.01367 0.01498 Eigenvalues --- 0.01700 0.01713 0.01783 0.01804 0.01839 Eigenvalues --- 0.01997 0.02038 0.02102 0.02155 0.02294 Eigenvalues --- 0.02319 0.02395 0.02474 0.02561 0.02749 Eigenvalues --- 0.02800 0.02812 0.02865 0.03216 0.04011 Eigenvalues --- 0.04341 0.05145 0.05494 0.06399 0.06495 Eigenvalues --- 0.07631 0.07814 0.08309 0.08406 0.09455 Eigenvalues --- 0.10785 0.10797 0.11081 0.11347 0.11405 Eigenvalues --- 0.11739 0.11760 0.12355 0.12456 0.12557 Eigenvalues --- 0.12821 0.15303 0.16159 0.17148 0.17316 Eigenvalues --- 0.17831 0.18083 0.18211 0.18418 0.18852 Eigenvalues --- 0.19433 0.19823 0.20893 0.21790 0.21922 Eigenvalues --- 0.22146 0.24268 0.25588 0.27990 0.29326 Eigenvalues --- 0.32078 0.32687 0.33003 0.33155 0.33971 Eigenvalues --- 0.34118 0.34292 0.34549 0.35491 0.35680 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36526 Eigenvalues --- 0.36714 0.36785 0.37438 0.39415 0.40378 Eigenvalues --- 0.41152 0.41962 0.44204 0.44869 0.45252 Eigenvalues --- 0.45902 0.46427 0.49082 0.49884 0.50248 Eigenvalues --- 0.51797 0.52326 0.52368 0.52582 0.68036 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 0.81990 -0.52584 0.05967 0.05570 0.05384 D39 D35 D44 D36 D38 1 0.05220 -0.05115 0.05067 0.05048 -0.04943 RFO step: Lambda0=1.690408974D-08 Lambda=-3.56317931D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07995500 RMS(Int)= 0.02146084 Iteration 2 RMS(Cart)= 0.02257143 RMS(Int)= 0.00187353 Iteration 3 RMS(Cart)= 0.00187303 RMS(Int)= 0.00002052 Iteration 4 RMS(Cart)= 0.00000730 RMS(Int)= 0.00002009 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70237 -0.00001 0.00000 0.00024 0.00024 2.70260 R2 2.06699 -0.00000 0.00000 -0.00004 -0.00004 2.06694 R3 2.07819 -0.00001 0.00000 -0.00015 -0.00015 2.07805 R4 2.07808 0.00001 0.00000 0.00006 0.00006 2.07814 R5 2.58774 -0.00001 0.00000 -0.00027 -0.00027 2.58747 R6 2.65186 -0.00002 0.00000 0.00034 0.00034 2.65219 R7 2.65243 0.00000 0.00000 -0.00021 -0.00021 2.65222 R8 2.64594 0.00003 0.00000 -0.00057 -0.00057 2.64537 R9 2.05464 0.00002 0.00000 0.00003 0.00003 2.05466 R10 2.64705 -0.00003 0.00000 -0.00003 -0.00003 2.64702 R11 2.05992 -0.00003 0.00000 -0.00002 -0.00002 2.05990 R12 2.87232 -0.00002 0.00000 -0.00091 -0.00091 2.87141 R13 2.65334 -0.00004 0.00000 -0.00055 -0.00055 2.65279 R14 2.87022 -0.00005 0.00000 -0.00324 -0.00324 2.86698 R15 2.08145 0.00002 0.00000 0.00013 0.00015 2.08160 R16 2.75619 -0.00009 0.00000 -0.00137 -0.00137 2.75482 R17 2.75814 0.00000 0.00000 -0.00008 -0.00008 2.75807 R18 2.07604 -0.00001 0.00000 0.00009 0.00009 2.07613 R19 2.45910 -0.00009 0.00000 -0.00870 -0.00870 2.45041 R20 2.69113 0.00001 0.00000 -0.00021 -0.00021 2.69092 R21 2.69165 -0.00001 0.00000 0.00100 0.00100 2.69265 R22 2.61562 -0.00001 0.00000 0.00047 0.00047 2.61609 R23 2.05680 0.00000 0.00000 -0.00015 -0.00015 2.05665 R24 2.66102 -0.00001 0.00000 -0.00074 -0.00074 2.66028 R25 2.05435 -0.00002 0.00000 -0.00011 -0.00011 2.05424 R26 2.66189 0.00000 0.00000 0.00067 0.00067 2.66256 R27 2.70311 0.00002 0.00000 -0.00028 -0.00028 2.70283 R28 2.61389 0.00001 0.00000 -0.00074 -0.00074 2.61315 R29 2.05442 0.00001 0.00000 0.00003 0.00003 2.05445 R30 2.06086 0.00000 0.00000 0.00009 0.00009 2.06095 R31 2.35438 -0.00005 0.00000 -0.00003 -0.00003 2.35435 R32 2.35438 0.00002 0.00000 0.00014 0.00014 2.35453 R33 3.93174 0.00002 0.00000 0.00221 0.00220 3.93395 R34 2.63524 -0.00005 0.00000 0.00034 0.00034 2.63558 R35 2.06169 0.00000 0.00000 0.00042 0.00042 2.06212 R36 2.05959 -0.00001 0.00000 -0.00005 -0.00005 2.05954 R37 1.82775 -0.00000 0.00000 0.00008 0.00008 1.82783 R38 2.56644 -0.00007 0.00000 0.00860 0.00860 2.57504 R39 1.82661 0.00001 0.00000 0.00018 0.00018 1.82679 A1 1.84568 0.00001 0.00000 -0.00005 -0.00005 1.84563 A2 1.93928 0.00001 0.00000 0.00018 0.00018 1.93946 A3 1.93956 -0.00002 0.00000 -0.00028 -0.00028 1.93928 A4 1.91204 0.00000 0.00000 0.00003 0.00003 1.91207 A5 1.91195 -0.00000 0.00000 -0.00004 -0.00004 1.91191 A6 1.91410 0.00000 0.00000 0.00015 0.00015 1.91425 A7 2.06133 -0.00002 0.00000 0.00007 0.00007 2.06140 A8 2.17230 0.00002 0.00000 -0.00019 -0.00019 2.17210 A9 2.02511 -0.00000 0.00000 0.00023 0.00023 2.02534 A10 2.08576 -0.00002 0.00000 -0.00003 -0.00003 2.08573 A11 2.08645 -0.00001 0.00000 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2.07658 A49 2.07801 -0.00008 0.00000 -0.00050 -0.00050 2.07751 A50 2.07839 0.00010 0.00000 0.00071 0.00071 2.07910 A51 2.12678 -0.00003 0.00000 -0.00021 -0.00021 2.12658 A52 2.11941 0.00002 0.00000 0.00022 0.00022 2.11962 A53 2.08664 -0.00002 0.00000 -0.00019 -0.00020 2.08644 A54 2.07714 -0.00000 0.00000 -0.00002 -0.00003 2.07711 A55 2.09444 0.00001 0.00000 -0.00027 -0.00027 2.09417 A56 2.07838 0.00000 0.00000 0.00021 0.00021 2.07859 A57 2.11035 -0.00002 0.00000 0.00006 0.00006 2.11040 A58 1.88264 0.00003 0.00000 0.00195 0.00178 1.88442 A59 1.63986 -0.00003 0.00000 -0.02068 -0.02052 1.61935 A60 1.82307 -0.00006 0.00000 -0.01724 -0.01724 1.80583 A61 3.15731 0.00009 0.00000 -0.02360 -0.02361 3.13370 A62 3.13568 -0.00023 0.00000 -0.00519 -0.00518 3.13050 D1 3.14066 0.00001 0.00000 0.00704 0.00704 -3.13548 D2 -1.06922 0.00002 0.00000 0.00714 0.00714 -1.06208 D3 1.06731 0.00002 0.00000 0.00727 0.00727 1.07458 D4 0.00196 0.00003 0.00000 -0.00172 -0.00172 0.00024 D5 3.13780 0.00005 0.00000 -0.00101 -0.00101 3.13678 D6 3.14096 0.00002 0.00000 0.00166 0.00166 -3.14057 D7 0.00005 0.00001 0.00000 0.00016 0.00016 0.00021 D8 0.00531 0.00001 0.00000 0.00093 0.00093 0.00624 D9 -3.13560 -0.00000 0.00000 -0.00057 -0.00057 -3.13617 D10 -3.13741 -0.00003 0.00000 -0.00235 -0.00235 -3.13976 D11 -0.00225 -0.00002 0.00000 -0.00250 -0.00250 -0.00475 D12 -0.00128 -0.00002 0.00000 -0.00168 -0.00168 -0.00296 D13 3.13388 -0.00001 0.00000 -0.00183 -0.00183 3.13206 D14 -0.00243 0.00002 0.00000 0.00057 0.00057 -0.00186 D15 -3.13541 -0.00002 0.00000 -0.00112 -0.00112 -3.13653 D16 3.13850 0.00003 0.00000 0.00204 0.00204 3.14054 D17 0.00552 -0.00001 0.00000 0.00035 0.00035 0.00587 D18 3.13695 -0.00004 0.00000 -0.00413 -0.00413 3.13283 D19 -0.00443 -0.00002 0.00000 -0.00129 -0.00129 -0.00572 D20 -0.01334 -0.00001 0.00000 -0.00243 -0.00243 -0.01577 D21 3.12846 0.00001 0.00000 0.00042 0.00042 3.12887 D22 -1.19530 0.00014 0.00000 0.05055 0.05055 -1.14475 D23 2.98147 0.00009 0.00000 0.04874 0.04873 3.03020 D24 0.92975 0.00004 0.00000 0.04671 0.04671 0.97647 D25 1.94608 0.00012 0.00000 0.04762 0.04762 1.99371 D26 -0.16034 0.00007 0.00000 0.04582 0.04581 -0.11453 D27 -2.21205 0.00002 0.00000 0.04378 0.04379 -2.16826 D28 0.00858 0.00001 0.00000 0.00052 0.00052 0.00910 D29 -3.13294 0.00002 0.00000 0.00371 0.00371 -3.12923 D30 -3.13281 0.00003 0.00000 0.00334 0.00334 -3.12946 D31 0.00886 0.00004 0.00000 0.00653 0.00653 0.01539 D32 -3.11452 0.00015 0.00000 0.06345 0.06345 -3.05108 D33 0.88945 0.00011 0.00000 0.05996 0.05995 0.94940 D34 -1.06269 0.00012 0.00000 0.07385 0.07386 -0.98883 D35 -1.03058 0.00016 0.00000 0.06477 0.06477 -0.96581 D36 2.97339 0.00012 0.00000 0.06129 0.06128 3.03467 D37 1.02125 0.00012 0.00000 0.07518 0.07519 1.09644 D38 1.02472 0.00019 0.00000 0.06556 0.06556 1.09028 D39 -1.25450 0.00015 0.00000 0.06208 0.06206 -1.19244 D40 3.07655 0.00015 0.00000 0.07596 0.07597 -3.13066 D41 0.89677 0.00013 0.00000 0.05216 0.05217 0.94894 D42 3.05937 0.00013 0.00000 0.05229 0.05231 3.11168 D43 0.55785 -0.00007 0.00000 -0.05474 -0.05472 0.50313 D44 -2.66683 -0.00013 0.00000 -0.06049 -0.06048 -2.72731 D45 2.83326 -0.00007 0.00000 -0.04954 -0.04955 2.78371 D46 -0.39142 -0.00013 0.00000 -0.05529 -0.05530 -0.44672 D47 -1.50138 -0.00024 0.00000 -0.06417 -0.06417 -1.56555 D48 1.55713 -0.00030 0.00000 -0.06992 -0.06993 1.48720 D49 0.80447 -0.00018 0.00000 -0.36635 -0.36631 0.43816 D50 3.00430 -0.00007 0.00000 -0.35248 -0.35246 2.65184 D51 -1.23857 -0.00020 0.00000 -0.35737 -0.35745 -1.59602 D52 3.05654 -0.00004 0.00000 -0.00529 -0.00530 3.05123 D53 -0.08766 -0.00003 0.00000 -0.00458 -0.00459 -0.09225 D54 -0.00460 0.00001 0.00000 0.00047 0.00047 -0.00413 D55 3.13439 0.00002 0.00000 0.00118 0.00119 3.13558 D56 -3.05922 0.00003 0.00000 0.00409 0.00408 -3.05515 D57 0.08628 0.00002 0.00000 0.00219 0.00217 0.08845 D58 0.00459 -0.00002 0.00000 -0.00098 -0.00097 0.00362 D59 -3.13310 -0.00003 0.00000 -0.00288 -0.00288 -3.13597 D60 0.00187 -0.00001 0.00000 0.00019 0.00019 0.00206 D61 3.14018 -0.00000 0.00000 -0.00153 -0.00153 3.13865 D62 -3.13715 -0.00002 0.00000 -0.00052 -0.00053 -3.13767 D63 0.00116 -0.00001 0.00000 -0.00224 -0.00224 -0.00108 D64 0.00112 -0.00000 0.00000 -0.00039 -0.00038 0.00074 D65 3.13698 0.00000 0.00000 -0.00020 -0.00019 3.13678 D66 -3.13724 -0.00000 0.00000 0.00131 0.00131 -3.13592 D67 -0.00138 0.00000 0.00000 0.00150 0.00150 0.00013 D68 -0.00114 -0.00000 0.00000 -0.00010 -0.00010 -0.00124 D69 3.13262 0.00001 0.00000 0.00214 0.00214 3.13476 D70 -3.13700 -0.00001 0.00000 -0.00029 -0.00029 -3.13729 D71 -0.00324 0.00001 0.00000 0.00195 0.00195 -0.00129 D72 3.13299 0.00002 0.00000 0.00725 0.00725 3.14024 D73 -0.00742 0.00004 0.00000 0.00735 0.00735 -0.00007 D74 -0.01432 0.00003 0.00000 0.00744 0.00744 -0.00688 D75 3.12846 0.00004 0.00000 0.00754 0.00754 3.13600 D76 -0.00183 0.00001 0.00000 0.00081 0.00080 -0.00103 D77 3.13584 0.00002 0.00000 0.00272 0.00271 3.13855 D78 -3.13549 -0.00000 0.00000 -0.00147 -0.00147 -3.13696 D79 0.00218 0.00000 0.00000 0.00045 0.00044 0.00263 D80 -2.08508 -0.00013 0.00000 -0.04482 -0.04488 -2.12996 D81 -0.00584 0.00001 0.00000 0.00096 0.00096 -0.00488 D82 -3.14088 0.00001 0.00000 0.00110 0.00110 -3.13977 D83 3.13568 0.00000 0.00000 -0.00222 -0.00222 3.13347 D84 0.00064 -0.00001 0.00000 -0.00207 -0.00207 -0.00142 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.417649 0.001800 NO RMS Displacement 0.078461 0.001200 NO Predicted change in Energy=-2.620538D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.960700 -1.081285 -0.650286 2 8 0 -6.246242 -0.395428 0.381458 3 6 0 -4.920748 -0.120899 0.175331 4 6 0 -4.209218 -0.466739 -0.983927 5 6 0 -2.852813 -0.135971 -1.085871 6 6 0 -2.179712 0.537089 -0.058251 7 6 0 -0.704392 0.882494 -0.172080 8 6 0 0.181130 -0.348939 -0.205782 9 6 0 1.629553 -0.169594 -0.197580 10 6 0 2.280116 0.942535 0.408747 11 6 0 3.659457 1.028217 0.489863 12 6 0 4.454722 -0.005375 -0.040261 13 6 0 3.850826 -1.121963 -0.651594 14 6 0 2.471637 -1.191660 -0.723489 15 1 0 2.010463 -2.057225 -1.200499 16 1 0 4.472612 -1.912639 -1.064091 17 7 0 5.880317 0.081554 0.035949 18 8 0 6.568586 -0.842966 -0.437055 19 8 0 6.399156 1.078246 0.574308 20 1 0 4.136639 1.887347 0.954491 21 1 0 1.687390 1.756083 0.822611 22 1 0 -0.131176 -1.037296 -1.003052 23 1 0 -0.443446 1.502886 0.699932 24 6 0 -2.912582 0.881699 1.088391 25 6 0 -4.263591 0.558509 1.212799 26 1 0 -4.824763 0.831764 2.106229 27 1 0 -2.419416 1.416857 1.901512 28 1 0 -2.316891 -0.407961 -1.995281 29 1 0 -4.692228 -0.988723 -1.806371 30 1 0 -7.985016 -1.187617 -0.281742 31 1 0 -6.963902 -0.500037 -1.583764 32 1 0 -6.531085 -2.076561 -0.835243 33 8 0 -0.452821 1.666001 -1.375401 34 1 0 -1.040204 2.434306 -1.359448 35 1 0 -0.088932 -1.015204 0.873379 36 8 0 -0.381352 -1.728202 1.997188 37 1 0 -1.282857 -1.452160 2.210707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430156 0.000000 3 C 2.401123 1.369230 0.000000 4 C 2.838950 2.453330 1.403480 0.000000 5 C 4.237698 3.706175 2.422232 1.399869 0.000000 6 C 5.082075 4.195187 2.828566 2.446108 1.400743 7 C 6.574686 5.714157 4.348005 3.842308 2.547155 8 C 7.193028 6.454311 5.121172 4.460330 3.166185 9 C 8.650351 7.900280 6.561088 5.898973 4.569661 10 C 9.518933 8.630740 7.282707 6.785061 5.453808 11 C 10.887500 10.008066 8.662523 8.143893 6.800583 12 C 11.482229 10.716372 9.378660 8.727384 7.383118 13 C 10.811603 10.175748 8.867155 8.093459 6.789666 14 C 9.433266 8.823622 7.523413 6.725114 5.440181 15 H 9.040849 8.569558 7.326933 6.423471 5.230278 16 H 11.470964 10.921784 9.642702 8.801774 7.537830 17 N 12.911809 12.140853 10.803861 10.155761 8.807574 18 O 13.533065 12.848738 11.528278 10.798226 9.470141 19 O 13.588560 12.732439 11.390230 10.832944 9.477840 20 H 11.599096 10.646298 9.310016 8.885523 7.557073 21 H 9.220062 8.232019 6.899965 6.555495 5.275948 22 H 6.838770 6.302610 5.016808 4.117806 2.868197 23 H 7.139722 6.113711 4.791463 4.571197 3.417601 24 C 4.823232 3.639244 2.423141 2.791783 2.401383 25 C 3.665298 2.352027 1.403493 2.424808 2.785046 26 H 3.977481 2.549791 2.155261 3.407942 3.874868 27 H 5.777166 4.498838 3.406033 3.882923 3.394638 28 H 4.881326 4.592260 3.402063 2.146438 1.090054 29 H 2.547757 2.748373 2.175427 1.087281 2.151685 30 H 1.093780 2.022556 3.276667 3.907605 5.300197 31 H 1.099655 2.094773 2.722616 2.819432 4.157101 32 H 1.099705 2.094685 2.727464 2.829258 4.166340 33 O 7.101117 6.395293 5.055704 4.337321 3.015111 34 H 6.922035 6.175839 4.893183 4.312741 3.157012 35 H 7.038971 6.207945 4.963214 4.552709 3.500107 36 O 7.121478 6.227665 5.148660 5.013073 4.260114 37 H 6.368731 5.394259 4.375987 4.443009 3.881307 6 7 8 9 10 6 C 0.000000 7 C 1.519484 0.000000 8 C 2.525943 1.517139 0.000000 9 C 3.876766 2.560242 1.459507 0.000000 10 C 4.502504 3.041094 2.539940 1.423972 0.000000 11 C 5.885366 4.416172 3.805159 2.455166 1.384378 12 C 6.656599 5.236616 4.290574 2.834308 2.414343 13 C 6.282667 4.999779 3.776637 2.459104 2.802429 14 C 5.006612 3.833187 2.494918 1.424887 2.423515 15 H 5.058929 4.131589 2.693355 2.171196 3.414813 16 H 7.160049 5.950615 4.647437 3.445582 3.889513 17 N 8.073441 6.636503 5.720532 4.264575 3.720445 18 O 8.864580 7.479548 6.410705 4.990474 4.721692 19 O 8.619162 7.145334 6.427226 4.990193 4.124599 20 H 6.537977 5.070944 4.689697 3.441476 2.153412 21 H 4.149258 2.733714 2.785234 2.179992 1.088332 22 H 2.750971 2.169028 1.098640 2.121758 3.424505 23 H 2.126552 1.101537 2.153989 2.810701 2.795813 24 C 1.403795 2.542615 3.572172 4.836313 5.237340 25 C 2.441019 3.832852 4.753039 6.103150 6.604096 26 H 3.430466 4.708580 5.639009 6.925926 7.305685 27 H 2.161509 2.743471 3.784384 4.828785 4.953678 28 H 2.159635 2.754903 3.073418 4.343152 5.360565 29 H 3.420053 4.698425 5.169219 6.574503 7.566379 30 H 6.060207 7.569998 8.209452 9.668681 10.506535 31 H 5.127504 6.563971 7.278266 8.710807 9.565719 32 H 5.135108 6.568573 6.959507 8.404710 9.396794 33 O 2.447750 1.457790 2.414515 3.015452 3.342982 34 H 2.567299 1.982608 3.251008 3.906128 4.046779 35 H 2.765667 2.252339 1.296700 2.194356 3.108217 36 O 3.548306 3.409664 2.659291 3.360060 4.091380 37 H 3.147957 3.385691 3.033113 3.990858 4.655792 11 12 13 14 15 11 C 0.000000 12 C 1.407761 0.000000 13 C 2.441888 1.408966 0.000000 14 C 2.794815 2.409709 1.382820 0.000000 15 H 3.885416 3.395681 2.136107 1.090608 0.000000 16 H 3.424124 2.164764 1.087171 2.154002 2.470161 17 N 2.456507 1.430274 2.457641 3.717111 4.591182 18 O 3.580996 2.308121 2.740453 4.121726 4.778469 19 O 2.741457 2.309275 3.582979 4.718279 5.678182 20 H 1.087054 2.161737 3.423031 3.881769 4.972350 21 H 2.128276 3.391963 3.890615 3.419745 4.328819 22 H 4.567717 4.798155 3.998379 2.622331 2.380306 23 H 4.135608 5.178300 5.211260 4.217156 4.723102 24 C 6.600863 7.505860 7.265391 6.047440 6.173545 25 C 7.969815 8.825934 8.493746 7.223267 7.213170 26 H 8.639052 9.561228 9.310665 8.083254 8.124101 27 H 6.252718 7.283337 7.230484 6.133301 6.427717 28 H 6.629877 7.059669 6.352639 5.016137 4.698695 29 H 8.893333 9.367647 8.621777 7.248088 6.814311 30 H 11.878512 12.498124 11.841802 10.465980 10.075213 31 H 10.931205 11.533086 10.872630 9.499885 9.116520 32 H 10.735115 11.207577 10.427324 9.046798 8.549376 33 O 4.560351 5.353511 5.178611 4.140491 4.467748 34 H 5.242504 6.155202 6.088537 5.087740 5.431914 35 H 4.286382 4.743341 4.225948 3.022852 3.129574 36 O 5.118399 5.523309 5.029404 3.978631 4.006774 37 H 5.791376 6.330865 5.886977 4.772168 4.779998 16 17 18 19 20 16 H 0.000000 17 N 2.677410 0.000000 18 O 2.435258 1.245867 0.000000 19 O 3.916799 1.245962 2.177756 0.000000 20 H 4.315952 2.673017 3.912208 2.432727 0.000000 21 H 4.977612 4.582959 5.671674 4.766744 2.456307 22 H 4.686664 6.202370 6.726435 7.043353 5.531705 23 H 6.240610 6.515445 7.480933 6.856916 4.603237 24 C 8.184289 8.891734 9.756742 9.327989 7.121852 25 C 9.360130 10.223078 11.046366 10.694483 8.508608 26 H 10.199209 10.929209 11.793279 11.330662 9.096565 27 H 8.208556 8.610976 9.558236 8.924311 6.640788 28 H 7.016304 8.459298 9.031556 9.207663 7.457724 29 H 9.241152 10.785098 11.344699 11.530775 9.687261 30 H 12.503209 13.926923 14.558511 14.586684 12.566551 31 H 11.535136 12.959000 13.585315 13.627897 11.634619 32 H 11.007298 12.627721 13.163651 13.383975 11.520246 33 O 6.096185 6.679147 7.515023 7.148175 5.151750 34 H 7.026686 7.441517 8.335767 7.805279 5.696769 35 H 5.036552 6.126671 6.787448 6.824021 5.127069 36 O 5.741638 6.806626 7.416928 7.475027 5.879767 37 H 6.637903 7.641525 8.308244 8.251913 6.488553 21 22 23 24 25 21 H 0.000000 22 H 3.800420 0.000000 23 H 2.149331 3.074116 0.000000 24 C 4.689875 3.974027 2.575540 0.000000 25 C 6.082812 4.953124 3.968424 1.394688 0.000000 26 H 6.701506 5.932181 4.650163 2.166777 1.089862 27 H 4.259690 4.437950 2.314228 1.091225 2.147573 28 H 5.353304 2.481518 3.798066 3.395159 3.874982 29 H 7.425970 4.631509 5.526465 3.878823 3.419509 30 H 10.170566 7.888326 8.067080 5.647028 4.373970 31 H 9.258811 6.878373 7.193283 5.046068 4.029015 32 H 9.218513 6.485913 7.226933 5.054230 4.034799 33 O 3.069181 2.747710 2.081754 3.568729 4.737856 34 H 3.558249 3.606296 2.337672 3.450841 4.530485 35 H 3.292101 1.877036 2.548831 3.408441 4.474322 36 O 4.218953 3.088912 3.482335 3.747616 4.573412 37 H 4.587156 3.439000 3.423353 3.059819 3.731405 26 27 28 29 30 26 H 0.000000 27 H 2.483936 0.000000 28 H 4.964748 4.304122 0.000000 29 H 4.317427 4.969999 2.452590 0.000000 30 H 4.446066 6.521181 5.972581 3.634076 0.000000 31 H 4.468294 6.039370 4.666105 2.334282 1.791843 32 H 4.474611 6.049763 4.678606 2.346887 1.791786 33 O 5.650803 3.829847 2.856628 5.020544 8.128542 34 H 5.376053 3.683923 3.180046 5.025350 7.906339 35 H 5.230613 3.521808 3.682629 5.326546 7.981991 36 O 5.129252 3.748900 4.629164 5.796339 7.956222 37 H 4.215723 3.101391 4.455324 5.289187 7.155503 31 32 33 34 35 31 H 0.000000 32 H 1.798066 0.000000 33 O 6.865079 7.158480 0.000000 34 H 6.614445 7.125482 0.967247 0.000000 35 H 7.319027 6.748867 3.518278 4.217766 0.000000 36 O 7.593522 6.779620 4.785402 5.387724 1.362653 37 H 6.897740 6.100131 4.824111 5.282944 1.845219 36 37 36 O 0.000000 37 H 0.966696 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.981524 -0.984930 -0.441246 2 8 0 -6.246624 -0.124122 0.432984 3 6 0 -4.914705 0.067579 0.179939 4 6 0 -4.215297 -0.524217 -0.883247 5 6 0 -2.850737 -0.257236 -1.045518 6 6 0 -2.157531 0.591316 -0.172875 7 6 0 -0.673733 0.867048 -0.349358 8 6 0 0.178356 -0.369019 -0.130738 9 6 0 1.631084 -0.230490 -0.154246 10 6 0 2.312600 0.963408 0.217021 11 6 0 3.693920 1.026815 0.283620 12 6 0 4.459986 -0.113439 -0.024203 13 6 0 3.824989 -1.313960 -0.399322 14 6 0 2.444269 -1.359859 -0.460118 15 1 0 1.958977 -2.291304 -0.753931 16 1 0 4.424417 -2.187996 -0.641575 17 7 0 5.887565 -0.051037 0.037489 18 8 0 6.549728 -1.070109 -0.236772 19 8 0 6.434157 1.019636 0.365083 20 1 0 4.195015 1.949031 0.566657 21 1 0 1.742838 1.859335 0.456087 22 1 0 -0.154083 -1.195652 -0.773522 23 1 0 -0.394293 1.643614 0.380191 24 6 0 -2.878332 1.179929 0.878135 25 6 0 -4.237245 0.924761 1.060892 26 1 0 -4.788890 1.387773 1.878882 27 1 0 -2.369174 1.854947 1.567977 28 1 0 -2.324334 -0.721562 -1.879495 29 1 0 -4.713970 -1.188491 -1.584848 30 1 0 -8.007500 -0.987201 -0.062138 31 1 0 -6.971214 -0.604377 -1.472902 32 1 0 -6.579180 -2.008168 -0.419943 33 8 0 -0.403917 1.384292 -1.685326 34 1 0 -0.970440 2.155396 -1.826808 35 1 0 -0.107076 -0.796070 1.059887 36 8 0 -0.416011 -1.259255 2.303607 37 1 0 -1.309307 -0.921777 2.454042 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0600891 0.0963129 0.0955477 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1551.0322091630 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.29D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.41D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.993054 -0.117658 0.000391 0.000144 Ang= -13.51 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25369392. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2673. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2794 641. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 241. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2071 231. Error on total polarization charges = 0.02728 SCF Done: E(RB3LYP) = -1012.24863284 A.U. after 16 cycles NFock= 16 Conv=0.47D-08 -V/T= 2.0062 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 0.000023443 -0.000039392 0.000053862 2 8 -0.000067506 0.000058084 -0.000053218 3 6 0.000050646 -0.000035108 0.000065148 4 6 -0.000014424 0.000010378 -0.000009716 5 6 -0.000093908 0.000009101 -0.000084800 6 6 -0.000043603 -0.000269242 -0.000008420 7 6 0.000100244 0.000035365 -0.000213915 8 6 0.000148346 -0.000246584 0.000177068 9 6 0.000321704 -0.000090753 0.000284700 10 6 -0.000156910 0.000022045 0.000014821 11 6 0.000102586 0.000004470 -0.000036414 12 6 -0.000149753 -0.000007669 -0.000037832 13 6 0.000087212 0.000038616 -0.000008447 14 6 -0.000060475 0.000099078 -0.000180644 15 1 -0.000009745 0.000024338 0.000003252 16 1 -0.000000667 0.000015936 0.000023937 17 7 0.000188636 -0.000016866 0.000017724 18 8 0.000026122 0.000007570 -0.000038606 19 8 -0.000177311 -0.000033856 -0.000022634 20 1 0.000048671 0.000023063 0.000014610 21 1 -0.000069240 -0.000015623 -0.000109478 22 1 -0.000103196 0.000038281 -0.000011134 23 1 -0.000017582 -0.000083772 -0.000146112 24 6 -0.000030195 0.000253699 0.000012321 25 6 -0.000065867 0.000019971 -0.000015594 26 1 -0.000008385 -0.000029528 0.000014910 27 1 -0.000019288 -0.000119530 0.000033685 28 1 0.000001873 0.000009331 -0.000012901 29 1 0.000010110 0.000013202 0.000016428 30 1 -0.000006183 -0.000003315 0.000007925 31 1 -0.000026080 0.000024099 -0.000011002 32 1 0.000013236 0.000019004 -0.000025926 33 8 0.000203389 0.000507455 -0.000093813 34 1 -0.000067104 -0.000044812 -0.000025975 35 1 -0.000114180 0.000019761 0.000225411 36 8 -0.000030718 0.000073272 0.000120231 37 1 0.000006104 -0.000290071 0.000060546 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507455 RMS 0.000108546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505893 RMS 0.000123143 Search for a saddle point. Step number 114 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 44 45 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 64 65 66 67 68 71 72 73 74 75 78 79 80 81 82 83 85 86 87 88 89 90 105 106 107 109 110 111 113 114 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05978 0.00072 0.00161 0.00334 0.00376 Eigenvalues --- 0.00485 0.00516 0.00667 0.01367 0.01502 Eigenvalues --- 0.01697 0.01711 0.01780 0.01804 0.01838 Eigenvalues --- 0.01998 0.02037 0.02104 0.02156 0.02299 Eigenvalues --- 0.02314 0.02396 0.02478 0.02589 0.02744 Eigenvalues --- 0.02800 0.02812 0.02867 0.03217 0.04106 Eigenvalues --- 0.04348 0.05149 0.05501 0.06402 0.06519 Eigenvalues --- 0.07640 0.07812 0.08309 0.08406 0.09455 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11405 Eigenvalues --- 0.11740 0.11759 0.12353 0.12456 0.12556 Eigenvalues --- 0.12814 0.15304 0.16194 0.17164 0.17316 Eigenvalues --- 0.17834 0.18083 0.18214 0.18420 0.18853 Eigenvalues --- 0.19433 0.19823 0.20912 0.21789 0.21921 Eigenvalues --- 0.22145 0.24255 0.25588 0.27989 0.29324 Eigenvalues --- 0.32077 0.32686 0.33003 0.33155 0.33916 Eigenvalues --- 0.34099 0.34291 0.34549 0.35491 0.35680 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36526 Eigenvalues --- 0.36714 0.36785 0.37439 0.39415 0.40378 Eigenvalues --- 0.41153 0.41961 0.44204 0.44869 0.45252 Eigenvalues --- 0.45902 0.46428 0.49082 0.49886 0.50237 Eigenvalues --- 0.51797 0.52326 0.52368 0.52582 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D35 1 -0.81951 0.52567 -0.06075 -0.05602 0.05332 D33 D44 D38 D39 D32 1 -0.05263 -0.05250 0.05180 -0.05073 0.04990 RFO step: Lambda0=8.887547802D-08 Lambda=-9.60721490D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02852677 RMS(Int)= 0.00114903 Iteration 2 RMS(Cart)= 0.00126460 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000364 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70260 -0.00003 0.00000 -0.00016 -0.00016 2.70244 R2 2.06694 0.00001 0.00000 0.00004 0.00004 2.06698 R3 2.07805 0.00002 0.00000 0.00011 0.00011 2.07815 R4 2.07814 -0.00001 0.00000 -0.00005 -0.00005 2.07809 R5 2.58747 0.00005 0.00000 0.00016 0.00016 2.58763 R6 2.65219 0.00004 0.00000 -0.00007 -0.00007 2.65212 R7 2.65222 -0.00005 0.00000 -0.00003 -0.00003 2.65219 R8 2.64537 0.00005 0.00000 0.00027 0.00027 2.64564 R9 2.05466 -0.00002 0.00000 -0.00002 -0.00002 2.05464 R10 2.64702 0.00010 0.00000 0.00011 0.00011 2.64713 R11 2.05990 0.00001 0.00000 0.00003 0.00003 2.05993 R12 2.87141 0.00028 0.00000 0.00069 0.00069 2.87210 R13 2.65279 0.00014 0.00000 0.00040 0.00040 2.65319 R14 2.86698 0.00030 0.00000 0.00087 0.00087 2.86785 R15 2.08160 -0.00017 0.00000 -0.00037 -0.00037 2.08123 R16 2.75482 0.00037 0.00000 0.00169 0.00169 2.75652 R17 2.75807 0.00016 0.00000 0.00095 0.00095 2.75902 R18 2.07613 0.00001 0.00000 0.00019 0.00019 2.07632 R19 2.45041 0.00047 0.00000 0.00498 0.00498 2.45539 R20 2.69092 -0.00012 0.00000 -0.00030 -0.00030 2.69061 R21 2.69265 -0.00004 0.00000 -0.00055 -0.00055 2.69210 R22 2.61609 0.00008 0.00000 0.00009 0.00009 2.61619 R23 2.05665 -0.00002 0.00000 -0.00008 -0.00008 2.05657 R24 2.66028 -0.00001 0.00000 0.00007 0.00007 2.66035 R25 2.05424 0.00004 0.00000 0.00008 0.00008 2.05432 R26 2.66256 -0.00007 0.00000 -0.00045 -0.00045 2.66211 R27 2.70283 0.00003 0.00000 0.00066 0.00066 2.70348 R28 2.61315 0.00004 0.00000 0.00038 0.00038 2.61353 R29 2.05445 -0.00002 0.00000 -0.00004 -0.00004 2.05442 R30 2.06095 -0.00002 0.00000 -0.00005 -0.00005 2.06090 R31 2.35435 0.00003 0.00000 -0.00018 -0.00018 2.35416 R32 2.35453 -0.00011 0.00000 -0.00032 -0.00032 2.35421 R33 3.93395 0.00001 0.00000 -0.00153 -0.00153 3.93242 R34 2.63558 0.00003 0.00000 -0.00009 -0.00009 2.63549 R35 2.06212 -0.00004 0.00000 -0.00020 -0.00020 2.06191 R36 2.05954 0.00001 0.00000 0.00003 0.00003 2.05957 R37 1.82783 0.00000 0.00000 -0.00001 -0.00001 1.82782 R38 2.57504 0.00027 0.00000 -0.00281 -0.00281 2.57223 R39 1.82679 -0.00007 0.00000 -0.00015 -0.00015 1.82664 A1 1.84563 -0.00001 0.00000 -0.00001 -0.00001 1.84562 A2 1.93946 -0.00000 0.00000 -0.00004 -0.00004 1.93942 A3 1.93928 0.00001 0.00000 0.00013 0.00013 1.93941 A4 1.91207 -0.00001 0.00000 -0.00009 -0.00009 1.91198 A5 1.91191 0.00001 0.00000 0.00009 0.00009 1.91200 A6 1.91425 -0.00000 0.00000 -0.00008 -0.00008 1.91418 A7 2.06140 0.00006 0.00000 0.00008 0.00008 2.06148 A8 2.17210 0.00004 0.00000 0.00014 0.00014 2.17225 A9 2.02534 -0.00005 0.00000 -0.00015 -0.00015 2.02519 A10 2.08573 0.00001 0.00000 0.00000 0.00000 2.08573 A11 2.08652 0.00004 0.00000 0.00009 0.00009 2.08660 A12 2.11517 -0.00002 0.00000 -0.00002 -0.00003 2.11514 A13 2.08150 -0.00002 0.00000 -0.00006 -0.00006 2.08144 A14 2.12436 -0.00002 0.00000 -0.00007 -0.00006 2.12430 A15 2.06938 0.00001 0.00000 0.00025 0.00025 2.06962 A16 2.08943 0.00001 0.00000 -0.00019 -0.00019 2.08924 A17 2.11862 0.00021 0.00000 0.00090 0.00090 2.11952 A18 2.05593 -0.00006 0.00000 -0.00013 -0.00013 2.05580 A19 2.10863 -0.00015 0.00000 -0.00076 -0.00076 2.10787 A20 1.96478 0.00028 0.00000 0.00087 0.00087 1.96565 A21 1.87416 -0.00003 0.00000 -0.00068 -0.00068 1.87348 A22 1.93004 -0.00013 0.00000 0.00011 0.00010 1.93014 A23 1.91395 -0.00015 0.00000 -0.00074 -0.00074 1.91321 A24 1.89356 0.00014 0.00000 0.00221 0.00221 1.89577 A25 2.07075 -0.00051 0.00000 -0.00354 -0.00353 2.06722 A26 1.93774 0.00004 0.00000 -0.00138 -0.00140 1.93633 A27 1.85147 0.00036 0.00000 0.00526 0.00527 1.85674 A28 1.94247 0.00017 0.00000 -0.00026 -0.00027 1.94220 A29 1.83915 0.00011 0.00000 0.00009 0.00009 1.83925 A30 1.79549 -0.00010 0.00000 0.00102 0.00102 1.79651 A31 2.15527 -0.00017 0.00000 -0.00161 -0.00161 2.15366 A32 2.09010 0.00010 0.00000 0.00141 0.00141 2.09151 A33 2.03462 0.00008 0.00000 0.00062 0.00062 2.03524 A34 2.12762 -0.00005 0.00000 -0.00021 -0.00021 2.12741 A35 2.09084 -0.00008 0.00000 -0.00084 -0.00084 2.09000 A36 2.06473 0.00012 0.00000 0.00104 0.00104 2.06577 A37 2.08904 -0.00003 0.00000 -0.00040 -0.00040 2.08864 A38 2.10753 0.00005 0.00000 0.00048 0.00048 2.10800 A39 2.08661 -0.00002 0.00000 -0.00008 -0.00008 2.08653 A40 2.09799 0.00006 0.00000 0.00054 0.00054 2.09854 A41 2.09252 -0.00012 0.00000 -0.00045 -0.00045 2.09208 A42 2.09265 0.00006 0.00000 -0.00010 -0.00010 2.09255 A43 2.08287 -0.00004 0.00000 -0.00023 -0.00023 2.08264 A44 2.08961 0.00001 0.00000 -0.00001 -0.00001 2.08960 A45 2.11069 0.00003 0.00000 0.00024 0.00024 2.11093 A46 2.13423 -0.00003 0.00000 -0.00033 -0.00033 2.13390 A47 2.07238 -0.00001 0.00000 0.00007 0.00007 2.07245 A48 2.07658 0.00003 0.00000 0.00026 0.00026 2.07683 A49 2.07751 0.00013 0.00000 0.00030 0.00030 2.07780 A50 2.07910 -0.00024 0.00000 -0.00066 -0.00066 2.07844 A51 2.12658 0.00010 0.00000 0.00036 0.00036 2.12694 A52 2.11962 0.00004 0.00000 0.00006 0.00006 2.11969 A53 2.08644 0.00002 0.00000 0.00015 0.00015 2.08659 A54 2.07711 -0.00005 0.00000 -0.00020 -0.00020 2.07691 A55 2.09417 0.00000 0.00000 0.00004 0.00004 2.09421 A56 2.07859 -0.00001 0.00000 -0.00005 -0.00005 2.07854 A57 2.11040 0.00001 0.00000 0.00001 0.00001 2.11042 A58 1.88442 -0.00002 0.00000 -0.00105 -0.00106 1.88336 A59 1.61935 0.00002 0.00000 0.00457 0.00458 1.62393 A60 1.80583 0.00041 0.00000 0.01225 0.01225 1.81807 A61 3.13370 0.00037 0.00000 0.01423 0.01422 3.14792 A62 3.13050 -0.00047 0.00000 -0.00778 -0.00779 3.12271 D1 -3.13548 -0.00003 0.00000 -0.00690 -0.00690 3.14080 D2 -1.06208 -0.00005 0.00000 -0.00704 -0.00704 -1.06912 D3 1.07458 -0.00005 0.00000 -0.00707 -0.00707 1.06751 D4 0.00024 -0.00002 0.00000 0.00425 0.00425 0.00449 D5 3.13678 -0.00003 0.00000 0.00364 0.00364 3.14042 D6 -3.14057 -0.00002 0.00000 -0.00097 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1.99371 -0.00009 0.00000 -0.00984 -0.00984 1.98387 D26 -0.11453 -0.00005 0.00000 -0.00900 -0.00900 -0.12353 D27 -2.16826 0.00019 0.00000 -0.00631 -0.00631 -2.17457 D28 0.00910 0.00001 0.00000 0.00047 0.00047 0.00957 D29 -3.12923 -0.00003 0.00000 -0.00187 -0.00188 -3.13110 D30 -3.12946 -0.00009 0.00000 -0.00393 -0.00393 -3.13339 D31 0.01539 -0.00013 0.00000 -0.00628 -0.00628 0.00911 D32 -3.05108 -0.00016 0.00000 -0.01948 -0.01948 -3.07055 D33 0.94940 0.00004 0.00000 -0.01417 -0.01417 0.93522 D34 -0.98883 -0.00005 0.00000 -0.01748 -0.01748 -1.00631 D35 -0.96581 -0.00012 0.00000 -0.02027 -0.02027 -0.98607 D36 3.03467 0.00008 0.00000 -0.01496 -0.01497 3.01970 D37 1.09644 -0.00001 0.00000 -0.01827 -0.01827 1.07817 D38 1.09028 -0.00028 0.00000 -0.02176 -0.02176 1.06852 D39 -1.19244 -0.00008 0.00000 -0.01645 -0.01646 -1.20889 D40 -3.13066 -0.00017 0.00000 -0.01976 -0.01976 3.13276 D41 0.94894 -0.00023 0.00000 -0.01543 -0.01543 0.93351 D42 3.11168 0.00013 0.00000 -0.01277 -0.01277 3.09891 D43 0.50313 0.00010 0.00000 0.00965 0.00965 0.51278 D44 -2.72731 0.00027 0.00000 0.01567 0.01567 -2.71164 D45 2.78371 -0.00016 0.00000 0.00381 0.00381 2.78753 D46 -0.44672 0.00001 0.00000 0.00983 0.00983 -0.43689 D47 -1.56555 -0.00015 0.00000 0.00493 0.00493 -1.56062 D48 1.48720 0.00002 0.00000 0.01095 0.01095 1.49815 D49 0.43816 0.00026 0.00000 0.13370 0.13372 0.57189 D50 2.65184 -0.00001 0.00000 0.13260 0.13259 2.78443 D51 -1.59602 0.00006 0.00000 0.12985 0.12984 -1.46618 D52 3.05123 0.00015 0.00000 0.00576 0.00575 3.05699 D53 -0.09225 0.00007 0.00000 0.00312 0.00312 -0.08913 D54 -0.00413 -0.00002 0.00000 -0.00013 -0.00013 -0.00425 D55 3.13558 -0.00010 0.00000 -0.00277 -0.00276 3.13281 D56 -3.05515 -0.00012 0.00000 -0.00535 -0.00535 -3.06050 D57 0.08845 -0.00010 0.00000 -0.00433 -0.00434 0.08412 D58 0.00362 0.00002 0.00000 0.00015 0.00015 0.00377 D59 -3.13597 0.00004 0.00000 0.00116 0.00117 -3.13481 D60 0.00206 0.00001 0.00000 0.00011 0.00011 0.00217 D61 3.13865 -0.00002 0.00000 -0.00055 -0.00055 3.13810 D62 -3.13767 0.00009 0.00000 0.00272 0.00272 -3.13496 D63 -0.00108 0.00005 0.00000 0.00206 0.00206 0.00098 D64 0.00074 -0.00000 0.00000 -0.00012 -0.00012 0.00062 D65 3.13678 -0.00002 0.00000 -0.00089 -0.00089 3.13589 D66 -3.13592 0.00003 0.00000 0.00053 0.00053 -3.13539 D67 0.00013 0.00001 0.00000 -0.00024 -0.00024 -0.00012 D68 -0.00124 0.00001 0.00000 0.00014 0.00014 -0.00110 D69 3.13476 -0.00001 0.00000 -0.00035 -0.00035 3.13440 D70 -3.13729 0.00003 0.00000 0.00092 0.00092 -3.13637 D71 -0.00129 0.00001 0.00000 0.00042 0.00042 -0.00087 D72 3.14024 0.00005 0.00000 0.00201 0.00201 -3.14094 D73 -0.00007 0.00001 0.00000 0.00175 0.00175 0.00169 D74 -0.00688 0.00003 0.00000 0.00124 0.00124 -0.00564 D75 3.13600 -0.00001 0.00000 0.00099 0.00099 3.13698 D76 -0.00103 -0.00002 0.00000 -0.00016 -0.00016 -0.00119 D77 3.13855 -0.00004 0.00000 -0.00118 -0.00118 3.13738 D78 -3.13696 -0.00000 0.00000 0.00034 0.00034 -3.13662 D79 0.00263 -0.00002 0.00000 -0.00068 -0.00068 0.00195 D80 -2.12996 0.00005 0.00000 0.01196 0.01196 -2.11800 D81 -0.00488 -0.00002 0.00000 -0.00070 -0.00070 -0.00558 D82 -3.13977 -0.00002 0.00000 -0.00104 -0.00104 -3.14081 D83 3.13347 0.00002 0.00000 0.00164 0.00164 3.13511 D84 -0.00142 0.00002 0.00000 0.00130 0.00130 -0.00013 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.191084 0.001800 NO RMS Displacement 0.028834 0.001200 NO Predicted change in Energy=-5.078424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.967526 -1.060201 -0.675132 2 8 0 -6.256009 -0.378040 0.360969 3 6 0 -4.927214 -0.112362 0.164147 4 6 0 -4.210634 -0.459584 -0.991536 5 6 0 -2.851418 -0.137128 -1.084215 6 6 0 -2.180464 0.528819 -0.050494 7 6 0 -0.703272 0.870689 -0.155271 8 6 0 0.181583 -0.362152 -0.170775 9 6 0 1.629980 -0.178497 -0.177171 10 6 0 2.280392 0.942630 0.412132 11 6 0 3.660094 1.037925 0.475223 12 6 0 4.455024 0.005092 -0.056974 13 6 0 3.851194 -1.120126 -0.651772 14 6 0 2.471495 -1.199250 -0.705745 15 1 0 2.009789 -2.070884 -1.170984 16 1 0 4.473100 -1.909702 -1.066139 17 7 0 5.881202 0.102490 -0.000319 18 8 0 6.569898 -0.819937 -0.476522 19 8 0 6.399277 1.106484 0.524648 20 1 0 4.137864 1.903882 0.926486 21 1 0 1.686633 1.756148 0.824462 22 1 0 -0.134980 -1.062954 -0.955568 23 1 0 -0.448923 1.497522 0.713833 24 6 0 -2.918582 0.875045 1.092548 25 6 0 -4.272224 0.559743 1.207706 26 1 0 -4.837100 0.833335 2.098712 27 1 0 -2.426999 1.403200 1.911043 28 1 0 -2.311592 -0.409176 -1.991314 29 1 0 -4.691964 -0.975576 -1.818717 30 1 0 -7.993434 -1.165815 -0.310779 31 1 0 -6.966316 -0.476539 -1.607174 32 1 0 -6.538769 -2.055632 -0.861096 33 8 0 -0.440849 1.647519 -1.361684 34 1 0 -1.036908 2.409269 -1.360452 35 1 0 -0.078376 -1.013631 0.922969 36 8 0 -0.339220 -1.718191 2.058013 37 1 0 -1.276231 -1.553277 2.228772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430072 0.000000 3 C 2.401179 1.369314 0.000000 4 C 2.839244 2.453463 1.403443 0.000000 5 C 4.238131 3.706459 2.422385 1.400012 0.000000 6 C 5.082433 4.195446 2.828749 2.446240 1.400802 7 C 6.575672 5.714781 4.348575 3.843248 2.548169 8 C 7.200792 6.459535 5.125853 4.469307 3.175548 9 C 8.656932 7.906847 6.566404 5.903809 4.572458 10 C 9.524571 8.638110 7.288628 6.787482 5.453477 11 C 10.893656 10.017340 8.669589 8.145076 6.797969 12 C 11.488761 10.726029 9.385579 8.728285 7.379672 13 C 10.818910 10.184885 8.873655 8.095975 6.788100 14 C 9.440094 8.830719 7.528541 6.729014 5.441025 15 H 9.047625 8.575314 7.330784 6.428231 5.232426 16 H 11.478783 10.931441 9.649349 8.804297 7.535975 17 N 12.918863 12.152091 10.811802 10.155963 8.802892 18 O 13.541012 12.860815 11.536667 10.798840 9.465554 19 O 13.594315 12.743111 11.397585 10.831509 9.471556 20 H 11.605199 10.656433 9.317834 8.886067 7.553721 21 H 9.223614 8.237423 6.904369 6.556300 5.274604 22 H 6.838299 6.298363 5.012274 4.120231 2.872758 23 H 7.138862 6.112650 4.790508 4.570450 3.417168 24 C 4.823257 3.639209 2.423118 2.791780 2.401521 25 C 3.665235 2.351978 1.403479 2.424764 2.785178 26 H 3.977235 2.549604 2.155228 3.407892 3.875017 27 H 5.776940 4.498540 3.405826 3.882819 3.394748 28 H 4.881996 4.592671 3.402291 2.146731 1.090069 29 H 2.548161 2.748512 2.175368 1.087270 2.151766 30 H 1.093799 2.022494 3.276740 3.907911 5.300634 31 H 1.099712 2.094714 2.725461 2.823664 4.161858 32 H 1.099680 2.094686 2.724798 2.825703 4.162570 33 O 7.099339 6.394256 5.054979 4.334532 3.012109 34 H 6.905006 6.162094 4.880318 4.294060 3.138932 35 H 7.072233 6.235621 4.989922 4.587794 3.533668 36 O 7.199824 6.299552 5.216810 5.086422 4.322557 37 H 6.408324 5.446839 4.434928 4.491911 3.932248 6 7 8 9 10 6 C 0.000000 7 C 1.519852 0.000000 8 C 2.527362 1.517599 0.000000 9 C 3.877605 2.558385 1.460008 0.000000 10 C 4.503831 3.037988 2.539141 1.423812 0.000000 11 C 5.886228 4.411853 3.804940 2.454926 1.384427 12 C 6.656128 5.231342 4.290702 2.833554 2.414138 13 C 6.281834 4.995299 3.777820 2.458801 2.802547 14 C 5.005626 3.829728 2.496122 1.424597 2.423597 15 H 5.056893 4.128586 2.694906 2.170955 3.414783 16 H 7.158759 5.946014 4.649054 3.445384 3.889608 17 N 8.073086 6.630945 5.721067 4.264167 3.720454 18 O 8.863942 7.473982 6.411990 4.990375 4.721886 19 O 8.618378 7.138914 6.426525 4.988980 4.123678 20 H 6.539614 5.066979 4.689462 3.441488 2.153779 21 H 4.150460 2.730487 2.782600 2.179295 1.088291 22 H 2.745342 2.168503 1.098742 2.122086 3.424470 23 H 2.126220 1.101341 2.153707 2.815095 2.801444 24 C 1.404007 2.542572 3.568986 4.838549 5.243746 25 C 2.441206 3.832990 4.752525 6.107282 6.611832 26 H 3.430675 4.708542 5.636217 6.930120 7.315408 27 H 2.161700 2.743074 3.775597 4.829231 4.961692 28 H 2.159586 2.756048 3.087474 4.345149 5.356328 29 H 3.420154 4.699512 5.181068 6.580044 7.567692 30 H 6.060541 7.570865 8.215618 9.674851 10.512833 31 H 5.132093 6.568772 7.291692 8.719520 9.570436 32 H 5.131402 6.566168 6.964735 8.409509 9.401504 33 O 2.448871 1.458685 2.417532 3.004286 3.323920 34 H 2.561211 1.982675 3.252818 3.899869 4.037024 35 H 2.783084 2.259150 1.299337 2.196869 3.106718 36 O 3.589573 3.425414 2.660371 3.353275 4.080596 37 H 3.216802 3.447833 3.049889 4.015550 4.709491 11 12 13 14 15 11 C 0.000000 12 C 1.407797 0.000000 13 C 2.442094 1.408728 0.000000 14 C 2.795068 2.409509 1.383019 0.000000 15 H 3.885639 3.395566 2.136420 1.090580 0.000000 16 H 3.424219 2.164527 1.087151 2.154309 2.470804 17 N 2.456522 1.430621 2.457664 3.717291 4.591497 18 O 3.581121 2.308546 2.740835 4.122296 4.779303 19 O 2.740487 2.308997 3.582525 4.717812 5.677890 20 H 1.087099 2.161755 3.423113 3.882060 4.972609 21 H 2.128934 3.392214 3.890699 3.419345 4.328094 22 H 4.567651 4.797534 3.998142 2.621965 2.379572 23 H 4.141519 5.183646 5.216125 4.220974 4.725602 24 C 6.609584 7.513208 7.270022 6.048925 6.171784 25 C 7.980404 8.835832 8.501149 7.227247 7.214018 26 H 8.653316 9.574787 9.320280 8.087765 8.124364 27 H 6.264798 7.293150 7.235392 6.133153 6.422868 28 H 6.621098 7.049851 6.346633 5.015459 4.701973 29 H 8.892312 9.366582 8.623700 7.252854 6.821492 30 H 11.886083 12.505981 11.849623 10.472433 10.080852 31 H 10.933917 11.536122 10.878672 9.508268 9.127029 32 H 10.741165 11.214129 10.434093 9.052203 8.554186 33 O 4.534706 5.326294 5.156109 4.125057 4.457411 34 H 5.226099 6.135181 6.070617 5.075327 5.421257 35 H 4.287833 4.748663 4.234698 3.031337 3.140518 36 O 5.108416 5.516127 5.025951 3.975900 4.008573 37 H 5.844362 6.363995 5.897087 4.773067 4.756488 16 17 18 19 20 16 H 0.000000 17 N 2.677244 0.000000 18 O 2.435528 1.245770 0.000000 19 O 3.916393 1.245792 2.177740 0.000000 20 H 4.315826 2.672678 3.911829 2.431318 0.000000 21 H 4.977672 4.583586 5.672305 4.766652 2.457798 22 H 4.686535 6.202032 6.726361 7.042302 5.531856 23 H 6.245301 6.521243 7.486749 6.861964 4.609660 24 C 8.188511 8.900978 9.765562 9.338018 7.132988 25 C 9.367455 10.235256 11.058560 10.707307 8.521465 26 H 10.208837 10.946326 11.810366 11.349382 9.114284 27 H 8.212813 8.623882 9.570107 8.939423 6.657136 28 H 7.009963 8.446759 9.019101 9.192744 7.447099 29 H 9.243234 10.782423 11.342630 11.525709 9.684693 30 H 12.511531 13.935943 14.568381 14.594911 12.574667 31 H 11.541530 12.960554 13.587692 13.626801 11.635662 32 H 11.014744 12.635430 13.172394 13.390754 11.526651 33 O 6.073554 6.648966 7.484812 7.116059 5.125042 34 H 7.007162 7.418318 8.310993 7.781240 5.680120 35 H 5.047318 6.133087 6.796737 6.827411 5.127238 36 O 5.740681 6.800386 7.413949 7.465745 5.868905 37 H 6.636134 7.677190 8.331755 8.300108 6.554412 21 22 23 24 25 21 H 0.000000 22 H 3.799225 0.000000 23 H 2.154002 3.072701 0.000000 24 C 4.696405 3.962203 2.574902 0.000000 25 C 6.089847 4.942639 3.967489 1.394640 0.000000 26 H 6.710766 5.918992 4.649208 2.166752 1.089876 27 H 4.269332 4.421846 2.314086 1.091117 2.147315 28 H 5.348179 2.497566 3.797742 3.395271 3.875126 29 H 7.425309 4.638832 5.525705 3.878807 3.419447 30 H 10.174985 7.885533 8.066154 5.646995 4.373871 31 H 9.261277 6.887352 7.194470 5.049695 4.031818 32 H 9.221062 6.480960 7.224370 5.050875 4.032040 33 O 3.052411 2.757743 2.080945 3.571993 4.739668 34 H 3.552195 3.610227 2.340868 3.451341 4.525864 35 H 3.285823 1.880036 2.546945 3.415058 4.488312 36 O 4.206752 3.090747 3.487071 3.782870 4.623909 37 H 4.658641 3.418024 3.505260 3.144053 3.805707 26 27 28 29 30 26 H 0.000000 27 H 2.483658 0.000000 28 H 4.964910 4.304232 0.000000 29 H 4.317345 4.969885 2.452910 0.000000 30 H 4.445750 6.520854 5.973276 3.634524 0.000000 31 H 4.470226 6.042902 4.671033 2.338047 1.791846 32 H 4.472389 6.046067 4.675172 2.343980 1.791835 33 O 5.653694 3.836043 2.850633 5.016123 8.127779 34 H 5.375020 3.694212 3.156967 5.002661 7.891533 35 H 5.238235 3.511893 3.720976 5.366888 8.012081 36 O 5.171351 3.758125 4.690504 5.875959 8.031394 37 H 4.288662 3.188413 4.493335 5.327582 7.191680 31 32 33 34 35 31 H 0.000000 32 H 1.798045 0.000000 33 O 6.866848 7.151821 0.000000 34 H 6.598987 7.103180 0.967239 0.000000 35 H 7.357568 6.782722 3.526009 4.224812 0.000000 36 O 7.674223 6.860719 4.799235 5.404498 1.361166 37 H 6.946288 6.123230 4.882041 5.351782 1.852349 36 37 36 O 0.000000 37 H 0.966615 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988792 -0.968087 -0.481996 2 8 0 -6.257929 -0.115238 0.403211 3 6 0 -4.922569 0.070733 0.163940 4 6 0 -4.216845 -0.515770 -0.897954 5 6 0 -2.849427 -0.254523 -1.046116 6 6 0 -2.159555 0.583060 -0.160239 7 6 0 -0.673686 0.857782 -0.323553 8 6 0 0.177184 -0.377502 -0.092907 9 6 0 1.630046 -0.237770 -0.128832 10 6 0 2.311376 0.959283 0.231853 11 6 0 3.693224 1.027898 0.281101 12 6 0 4.459163 -0.110346 -0.034540 13 6 0 3.824281 -1.313743 -0.399606 14 6 0 2.442886 -1.364718 -0.443087 15 1 0 1.957120 -2.297955 -0.730252 16 1 0 4.424012 -2.185761 -0.648212 17 7 0 5.887521 -0.042186 0.008189 18 8 0 6.550332 -1.058359 -0.274684 19 8 0 6.433304 1.030994 0.328194 20 1 0 4.194880 1.952395 0.555748 21 1 0 1.740433 1.853610 0.473889 22 1 0 -0.159140 -1.209933 -0.726295 23 1 0 -0.401491 1.635936 0.406747 24 6 0 -2.886849 1.166685 0.889361 25 6 0 -4.248479 0.916713 1.058184 26 1 0 -4.804820 1.375003 1.875671 27 1 0 -2.380248 1.831792 1.590449 28 1 0 -2.318100 -0.713784 -1.879795 29 1 0 -4.712873 -1.170936 -1.609901 30 1 0 -8.016849 -0.972442 -0.108531 31 1 0 -6.972555 -0.578986 -1.510443 32 1 0 -6.587536 -1.991839 -0.467097 33 8 0 -0.391327 1.375324 -1.657790 34 1 0 -0.966378 2.138274 -1.808705 35 1 0 -0.099400 -0.794361 1.106263 36 8 0 -0.378277 -1.255119 2.356343 37 1 0 -1.310274 -1.034707 2.487281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0584218 0.0961640 0.0954776 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.3472991173 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.53D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.001210 -0.000123 -0.000122 Ang= -0.14 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25544172. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 40. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1710 540. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 2379 1627. Error on total polarization charges = 0.02728 SCF Done: E(RB3LYP) = -1012.24868642 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0062 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 -0.000002731 0.000001889 -0.000003144 2 8 0.000000662 -0.000010243 -0.000001913 3 6 0.000007164 -0.000001309 -0.000001310 4 6 -0.000001608 -0.000002651 -0.000005512 5 6 -0.000002515 -0.000025918 0.000001942 6 6 0.000019097 0.000027057 -0.000013988 7 6 -0.000030130 0.000048138 0.000050998 8 6 -0.000005429 -0.000062713 0.000034557 9 6 -0.000012343 -0.000007516 -0.000021083 10 6 -0.000010125 0.000025718 -0.000020871 11 6 0.000002006 0.000000422 -0.000007974 12 6 0.000007408 0.000003512 0.000006712 13 6 -0.000008652 0.000000732 -0.000000604 14 6 0.000010067 -0.000005582 -0.000003036 15 1 -0.000003596 0.000003380 0.000002885 16 1 -0.000000243 0.000004754 -0.000002065 17 7 -0.000011202 0.000000060 0.000001774 18 8 0.000018985 -0.000005265 -0.000016498 19 8 -0.000017444 0.000005036 0.000012941 20 1 0.000009463 0.000001766 -0.000001602 21 1 0.000002189 -0.000004988 -0.000002858 22 1 -0.000000094 0.000006514 -0.000006942 23 1 0.000005846 -0.000006972 -0.000001209 24 6 0.000000143 -0.000016368 0.000005406 25 6 0.000002095 0.000007554 0.000004101 26 1 -0.000005520 -0.000007665 0.000003872 27 1 0.000001022 -0.000011186 0.000007895 28 1 0.000003726 0.000003505 -0.000014587 29 1 0.000003643 0.000005006 0.000007203 30 1 -0.000000104 0.000001492 -0.000003228 31 1 0.000001353 0.000004979 -0.000005752 32 1 -0.000003286 0.000001865 -0.000007785 33 8 0.000007888 -0.000028880 0.000075213 34 1 0.000002672 -0.000011549 -0.000005752 35 1 0.000037623 0.000034691 -0.000055725 36 8 -0.000025692 0.000038444 0.000020004 37 1 -0.000002341 -0.000017706 -0.000032063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075213 RMS 0.000017647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105781 RMS 0.000021169 Search for a saddle point. Step number 115 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 104 105 106 107 109 110 111 113 114 115 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05980 0.00059 0.00161 0.00330 0.00391 Eigenvalues --- 0.00482 0.00520 0.00663 0.01366 0.01505 Eigenvalues --- 0.01693 0.01710 0.01774 0.01803 0.01838 Eigenvalues --- 0.01998 0.02035 0.02103 0.02156 0.02279 Eigenvalues --- 0.02308 0.02395 0.02459 0.02530 0.02742 Eigenvalues --- 0.02800 0.02811 0.02864 0.03216 0.03994 Eigenvalues --- 0.04347 0.05085 0.05514 0.06372 0.06504 Eigenvalues --- 0.07645 0.07800 0.08309 0.08406 0.09443 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11403 Eigenvalues --- 0.11740 0.11756 0.12344 0.12455 0.12556 Eigenvalues --- 0.12802 0.15309 0.16137 0.17146 0.17316 Eigenvalues --- 0.17826 0.18083 0.18208 0.18420 0.18853 Eigenvalues --- 0.19433 0.19824 0.20924 0.21785 0.21914 Eigenvalues --- 0.22148 0.24239 0.25588 0.27988 0.29325 Eigenvalues --- 0.32077 0.32686 0.33004 0.33155 0.33938 Eigenvalues --- 0.34104 0.34292 0.34549 0.35491 0.35680 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36527 Eigenvalues --- 0.36714 0.36785 0.37438 0.39416 0.40376 Eigenvalues --- 0.41154 0.41961 0.44204 0.44868 0.45246 Eigenvalues --- 0.45902 0.46428 0.49082 0.49886 0.50231 Eigenvalues --- 0.51797 0.52326 0.52367 0.52582 0.68036 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 0.81948 -0.52568 0.05943 0.05623 0.05344 D35 D39 D44 D38 D36 1 -0.05220 0.05167 0.05113 -0.05066 0.05014 RFO step: Lambda0=1.787831097D-08 Lambda=-5.55342198D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01127135 RMS(Int)= 0.00008971 Iteration 2 RMS(Cart)= 0.00010329 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00001 0.00000 -0.00001 -0.00001 2.70243 R2 2.06698 -0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07815 0.00001 0.00000 0.00003 0.00003 2.07818 R4 2.07809 -0.00000 0.00000 0.00000 0.00000 2.07810 R5 2.58763 0.00000 0.00000 0.00006 0.00006 2.58768 R6 2.65212 -0.00001 0.00000 -0.00008 -0.00008 2.65204 R7 2.65219 0.00001 0.00000 0.00007 0.00007 2.65226 R8 2.64564 -0.00001 0.00000 0.00005 0.00005 2.64569 R9 2.05464 -0.00001 0.00000 -0.00003 -0.00003 2.05461 R10 2.64713 0.00002 0.00000 -0.00002 -0.00002 2.64712 R11 2.05993 0.00001 0.00000 0.00003 0.00003 2.05996 R12 2.87210 -0.00002 0.00000 -0.00002 -0.00002 2.87208 R13 2.65319 0.00001 0.00000 0.00000 0.00000 2.65319 R14 2.86785 -0.00002 0.00000 0.00018 0.00018 2.86803 R15 2.08123 0.00001 0.00000 0.00007 0.00007 2.08130 R16 2.75652 -0.00006 0.00000 -0.00055 -0.00055 2.75596 R17 2.75902 -0.00001 0.00000 -0.00014 -0.00014 2.75887 R18 2.07632 0.00000 0.00000 -0.00002 -0.00002 2.07630 R19 2.45539 -0.00009 0.00000 -0.00066 -0.00066 2.45473 R20 2.69061 0.00000 0.00000 0.00001 0.00001 2.69063 R21 2.69210 0.00000 0.00000 0.00006 0.00006 2.69216 R22 2.61619 0.00000 0.00000 0.00002 0.00002 2.61620 R23 2.05657 -0.00001 0.00000 -0.00007 -0.00007 2.05650 R24 2.66035 -0.00001 0.00000 -0.00000 -0.00000 2.66035 R25 2.05432 0.00000 0.00000 0.00001 0.00001 2.05433 R26 2.66211 0.00000 0.00000 0.00005 0.00005 2.66216 R27 2.70348 -0.00001 0.00000 -0.00010 -0.00010 2.70339 R28 2.61353 -0.00000 0.00000 -0.00005 -0.00005 2.61348 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05441 R30 2.06090 -0.00000 0.00000 0.00000 0.00000 2.06090 R31 2.35416 0.00002 0.00000 0.00007 0.00007 2.35423 R32 2.35421 0.00000 0.00000 0.00004 0.00004 2.35425 R33 3.93242 -0.00002 0.00000 -0.00005 -0.00005 3.93237 R34 2.63549 0.00001 0.00000 -0.00004 -0.00004 2.63545 R35 2.06191 0.00000 0.00000 -0.00004 -0.00004 2.06188 R36 2.05957 0.00000 0.00000 0.00002 0.00002 2.05958 R37 1.82782 -0.00001 0.00000 -0.00004 -0.00004 1.82777 R38 2.57223 -0.00001 0.00000 -0.00023 -0.00023 2.57200 R39 1.82664 -0.00000 0.00000 -0.00001 -0.00001 1.82663 A1 1.84562 -0.00000 0.00000 0.00000 0.00000 1.84562 A2 1.93942 -0.00000 0.00000 -0.00011 -0.00011 1.93930 A3 1.93941 0.00001 0.00000 0.00016 0.00016 1.93958 A4 1.91198 -0.00000 0.00000 0.00005 0.00005 1.91203 A5 1.91200 0.00000 0.00000 -0.00005 -0.00005 1.91195 A6 1.91418 -0.00000 0.00000 -0.00005 -0.00005 1.91413 A7 2.06148 -0.00000 0.00000 -0.00002 -0.00002 2.06145 A8 2.17225 -0.00002 0.00000 -0.00004 -0.00004 2.17220 A9 2.02519 0.00001 0.00000 0.00003 0.00003 2.02522 A10 2.08573 0.00001 0.00000 0.00001 0.00001 2.08575 A11 2.08660 0.00000 0.00000 -0.00002 -0.00002 2.08658 A12 2.11514 -0.00000 0.00000 0.00001 0.00001 2.11516 A13 2.08144 0.00000 0.00000 0.00001 0.00001 2.08145 A14 2.12430 0.00000 0.00000 0.00000 0.00000 2.12430 A15 2.06962 -0.00000 0.00000 0.00010 0.00010 2.06972 A16 2.08924 0.00000 0.00000 -0.00011 -0.00011 2.08913 A17 2.11952 -0.00005 0.00000 -0.00031 -0.00031 2.11921 A18 2.05580 0.00000 0.00000 0.00003 0.00003 2.05582 A19 2.10787 0.00005 0.00000 0.00029 0.00029 2.10816 A20 1.96565 -0.00000 0.00000 -0.00068 -0.00068 1.96497 A21 1.87348 0.00002 0.00000 0.00059 0.00059 1.87407 A22 1.93014 -0.00000 0.00000 0.00006 0.00006 1.93020 A23 1.91321 -0.00000 0.00000 -0.00011 -0.00011 1.91310 A24 1.89577 -0.00002 0.00000 -0.00009 -0.00009 1.89568 A25 2.06722 -0.00001 0.00000 -0.00016 -0.00016 2.06705 A26 1.93633 0.00004 0.00000 0.00026 0.00026 1.93660 A27 1.85674 -0.00009 0.00000 -0.00162 -0.00162 1.85512 A28 1.94220 -0.00004 0.00000 0.00012 0.00012 1.94232 A29 1.83925 0.00009 0.00000 0.00087 0.00087 1.84012 A30 1.79651 0.00001 0.00000 0.00057 0.00057 1.79709 A31 2.15366 0.00001 0.00000 0.00009 0.00009 2.15374 A32 2.09151 -0.00001 0.00000 -0.00007 -0.00007 2.09144 A33 2.03524 0.00000 0.00000 0.00004 0.00004 2.03528 A34 2.12741 -0.00001 0.00000 -0.00006 -0.00006 2.12734 A35 2.09000 0.00000 0.00000 -0.00004 -0.00004 2.08996 A36 2.06577 0.00000 0.00000 0.00011 0.00011 2.06587 A37 2.08864 0.00000 0.00000 0.00004 0.00004 2.08868 A38 2.10800 0.00001 0.00000 0.00007 0.00007 2.10807 A39 2.08653 -0.00001 0.00000 -0.00011 -0.00011 2.08641 A40 2.09854 0.00000 0.00000 -0.00000 -0.00000 2.09854 A41 2.09208 -0.00003 0.00000 -0.00009 -0.00009 2.09198 A42 2.09255 0.00002 0.00000 0.00009 0.00009 2.09265 A43 2.08264 -0.00000 0.00000 -0.00001 -0.00001 2.08262 A44 2.08960 0.00000 0.00000 -0.00000 -0.00000 2.08960 A45 2.11093 0.00000 0.00000 0.00001 0.00001 2.11095 A46 2.13390 0.00000 0.00000 -0.00000 -0.00000 2.13390 A47 2.07245 -0.00001 0.00000 -0.00006 -0.00006 2.07239 A48 2.07683 0.00000 0.00000 0.00007 0.00007 2.07690 A49 2.07780 0.00003 0.00000 0.00011 0.00011 2.07791 A50 2.07844 -0.00004 0.00000 -0.00009 -0.00009 2.07836 A51 2.12694 0.00001 0.00000 -0.00002 -0.00002 2.12692 A52 2.11969 -0.00001 0.00000 -0.00003 -0.00003 2.11965 A53 2.08659 0.00001 0.00000 0.00001 0.00001 2.08660 A54 2.07691 0.00000 0.00000 0.00002 0.00002 2.07693 A55 2.09421 -0.00000 0.00000 0.00002 0.00002 2.09423 A56 2.07854 -0.00000 0.00000 -0.00006 -0.00006 2.07848 A57 2.11042 0.00001 0.00000 0.00004 0.00004 2.11045 A58 1.88336 0.00001 0.00000 0.00039 0.00038 1.88374 A59 1.62393 0.00001 0.00000 0.00102 0.00102 1.62494 A60 1.81807 -0.00003 0.00000 -0.00215 -0.00215 1.81592 A61 3.14792 -0.00011 0.00000 -0.00229 -0.00229 3.14563 A62 3.12271 0.00007 0.00000 0.00398 0.00398 3.12669 D1 3.14080 0.00000 0.00000 0.00316 0.00316 -3.13923 D2 -1.06912 0.00000 0.00000 0.00316 0.00316 -1.06596 D3 1.06751 0.00000 0.00000 0.00313 0.00313 1.07064 D4 0.00449 -0.00002 0.00000 -0.00496 -0.00496 -0.00046 D5 3.14042 -0.00003 0.00000 -0.00484 -0.00484 3.13558 D6 -3.14153 -0.00001 0.00000 -0.00040 -0.00040 3.14125 D7 0.00013 -0.00001 0.00000 -0.00035 -0.00035 -0.00022 D8 0.00590 -0.00001 0.00000 -0.00052 -0.00052 0.00538 D9 -3.13562 -0.00000 0.00000 -0.00047 -0.00047 -3.13609 D10 -3.13857 0.00001 0.00000 0.00050 0.00050 -3.13807 D11 -0.00322 0.00001 0.00000 0.00021 0.00021 -0.00300 D12 -0.00234 0.00001 0.00000 0.00061 0.00061 -0.00173 D13 3.13301 0.00000 0.00000 0.00032 0.00032 3.13334 D14 -0.00172 -0.00001 0.00000 -0.00031 -0.00031 -0.00203 D15 -3.13555 0.00001 0.00000 0.00030 0.00030 -3.13525 D16 3.13980 -0.00001 0.00000 -0.00035 -0.00035 3.13944 D17 0.00597 0.00000 0.00000 0.00025 0.00025 0.00622 D18 3.13707 0.00002 0.00000 0.00017 0.00017 3.13724 D19 -0.00591 0.00001 0.00000 0.00102 0.00102 -0.00489 D20 -0.01238 0.00000 0.00000 -0.00044 -0.00044 -0.01281 D21 3.12783 0.00000 0.00000 0.00041 0.00041 3.12824 D22 -1.15915 0.00000 0.00000 -0.00737 -0.00737 -1.16652 D23 3.01663 -0.00000 0.00000 -0.00721 -0.00721 3.00943 D24 0.96559 -0.00003 0.00000 -0.00792 -0.00792 0.95768 D25 1.98387 0.00001 0.00000 -0.00823 -0.00823 1.97563 D26 -0.12353 -0.00000 0.00000 -0.00807 -0.00807 -0.13161 D27 -2.17457 -0.00003 0.00000 -0.00878 -0.00878 -2.18336 D28 0.00957 -0.00001 0.00000 -0.00092 -0.00092 0.00865 D29 -3.13110 -0.00001 0.00000 -0.00072 -0.00072 -3.13182 D30 -3.13339 -0.00001 0.00000 -0.00009 -0.00009 -3.13348 D31 0.00911 -0.00001 0.00000 0.00012 0.00012 0.00923 D32 -3.07055 -0.00006 0.00000 -0.00562 -0.00562 -3.07617 D33 0.93522 -0.00004 0.00000 -0.00590 -0.00590 0.92932 D34 -1.00631 -0.00002 0.00000 -0.00584 -0.00584 -1.01215 D35 -0.98607 -0.00004 0.00000 -0.00539 -0.00539 -0.99146 D36 3.01970 -0.00001 0.00000 -0.00567 -0.00567 3.01403 D37 1.07817 0.00000 0.00000 -0.00561 -0.00561 1.07255 D38 1.06852 -0.00004 0.00000 -0.00517 -0.00517 1.06334 D39 -1.20889 -0.00001 0.00000 -0.00546 -0.00546 -1.21435 D40 3.13276 0.00000 0.00000 -0.00540 -0.00540 3.12736 D41 0.93351 0.00001 0.00000 -0.00062 -0.00062 0.93289 D42 3.09891 -0.00001 0.00000 -0.00150 -0.00150 3.09741 D43 0.51278 -0.00005 0.00000 -0.00526 -0.00526 0.50752 D44 -2.71164 -0.00004 0.00000 -0.00449 -0.00449 -2.71613 D45 2.78753 -0.00004 0.00000 -0.00490 -0.00490 2.78262 D46 -0.43689 -0.00002 0.00000 -0.00414 -0.00414 -0.44103 D47 -1.56062 0.00000 0.00000 -0.00373 -0.00373 -1.56435 D48 1.49815 0.00002 0.00000 -0.00297 -0.00297 1.49518 D49 0.57189 0.00002 0.00000 0.03713 0.03713 0.60901 D50 2.78443 0.00000 0.00000 0.03589 0.03589 2.82032 D51 -1.46618 0.00002 0.00000 0.03758 0.03758 -1.42859 D52 3.05699 0.00001 0.00000 0.00063 0.00063 3.05762 D53 -0.08913 0.00001 0.00000 0.00015 0.00015 -0.08898 D54 -0.00425 -0.00000 0.00000 -0.00010 -0.00010 -0.00435 D55 3.13281 -0.00001 0.00000 -0.00058 -0.00058 3.13223 D56 -3.06050 -0.00001 0.00000 -0.00080 -0.00080 -3.06130 D57 0.08412 -0.00001 0.00000 -0.00087 -0.00087 0.08324 D58 0.00377 0.00000 0.00000 -0.00009 -0.00009 0.00368 D59 -3.13481 0.00000 0.00000 -0.00016 -0.00016 -3.13496 D60 0.00217 -0.00000 0.00000 0.00014 0.00014 0.00230 D61 3.13810 -0.00000 0.00000 -0.00038 -0.00038 3.13772 D62 -3.13496 0.00000 0.00000 0.00061 0.00061 -3.13435 D63 0.00098 0.00000 0.00000 0.00009 0.00009 0.00107 D64 0.00062 0.00000 0.00000 0.00002 0.00002 0.00063 D65 3.13589 -0.00000 0.00000 -0.00008 -0.00008 3.13581 D66 -3.13539 0.00001 0.00000 0.00053 0.00053 -3.13486 D67 -0.00012 0.00000 0.00000 0.00043 0.00043 0.00032 D68 -0.00110 -0.00000 0.00000 -0.00020 -0.00020 -0.00130 D69 3.13440 -0.00000 0.00000 0.00006 0.00006 3.13447 D70 -3.13637 0.00000 0.00000 -0.00010 -0.00010 -3.13647 D71 -0.00087 0.00000 0.00000 0.00016 0.00016 -0.00071 D72 -3.14094 0.00001 0.00000 0.00223 0.00223 -3.13871 D73 0.00169 0.00001 0.00000 0.00224 0.00224 0.00393 D74 -0.00564 0.00001 0.00000 0.00213 0.00213 -0.00351 D75 3.13698 0.00001 0.00000 0.00214 0.00214 3.13912 D76 -0.00119 -0.00000 0.00000 0.00024 0.00024 -0.00095 D77 3.13738 -0.00000 0.00000 0.00031 0.00031 3.13768 D78 -3.13662 -0.00000 0.00000 -0.00003 -0.00003 -3.13664 D79 0.00195 0.00000 0.00000 0.00004 0.00004 0.00199 D80 -2.11800 0.00002 0.00000 0.00113 0.00113 -2.11687 D81 -0.00558 0.00000 0.00000 0.00013 0.00013 -0.00545 D82 -3.14081 0.00001 0.00000 0.00042 0.00042 -3.14039 D83 3.13511 -0.00000 0.00000 -0.00008 -0.00008 3.13503 D84 -0.00013 0.00000 0.00000 0.00021 0.00021 0.00008 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.041643 0.001800 NO RMS Displacement 0.011262 0.001200 NO Predicted change in Energy=-2.781663D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.968330 -1.053737 -0.685484 2 8 0 -6.255726 -0.384330 0.358153 3 6 0 -4.926815 -0.117355 0.163678 4 6 0 -4.209884 -0.456604 -0.994102 5 6 0 -2.850704 -0.133159 -1.084252 6 6 0 -2.180286 0.526318 -0.046055 7 6 0 -0.703208 0.869278 -0.148666 8 6 0 0.181864 -0.363555 -0.161765 9 6 0 1.630100 -0.179471 -0.173112 10 6 0 2.281531 0.947247 0.404302 11 6 0 3.661365 1.043757 0.462648 12 6 0 4.455360 0.006677 -0.062638 13 6 0 3.850460 -1.124074 -0.645809 14 6 0 2.470683 -1.204470 -0.695000 15 1 0 2.008068 -2.080511 -1.150965 16 1 0 4.471630 -1.916981 -1.054879 17 7 0 5.881577 0.105468 -0.010880 18 8 0 6.569664 -0.819573 -0.482967 19 8 0 6.400381 1.113356 0.505891 20 1 0 4.140043 1.914089 0.904449 21 1 0 1.688454 1.764270 0.810544 22 1 0 -0.136826 -1.067875 -0.942524 23 1 0 -0.450111 1.496859 0.720309 24 6 0 -2.918560 0.863880 1.099477 25 6 0 -4.272100 0.547349 1.212185 26 1 0 -4.837256 0.814502 2.104976 27 1 0 -2.427233 1.386268 1.921792 28 1 0 -2.310536 -0.398663 -1.993102 29 1 0 -4.690868 -0.967103 -1.824864 30 1 0 -7.994900 -1.159927 -0.323164 31 1 0 -6.964398 -0.460529 -1.611492 32 1 0 -6.542530 -2.048544 -0.881328 33 8 0 -0.439271 1.644659 -1.355327 34 1 0 -1.036170 2.405721 -1.356730 35 1 0 -0.075933 -1.008859 0.935729 36 8 0 -0.338251 -1.702488 2.077003 37 1 0 -1.282764 -1.560754 2.225801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430065 0.000000 3 C 2.401181 1.369344 0.000000 4 C 2.839161 2.453424 1.403401 0.000000 5 C 4.238080 3.706454 2.422358 1.400041 0.000000 6 C 5.082401 4.195459 2.828731 2.446261 1.400793 7 C 6.575555 5.714793 4.348547 3.843112 2.547929 8 C 7.202493 6.458585 5.124952 4.470894 3.178133 9 C 8.657937 7.906356 6.565853 5.903918 4.572737 10 C 9.526358 8.640601 7.290510 6.787106 5.451872 11 C 10.895325 10.019933 8.671470 8.144309 6.795960 12 C 11.489696 10.726477 9.385723 8.727469 7.378469 13 C 10.819092 10.182837 8.871827 8.095430 6.788206 14 C 9.440222 8.827909 7.526096 6.728949 5.442093 15 H 9.046914 8.569992 7.326313 6.428422 5.234911 16 H 11.478429 10.928031 9.646466 8.803698 7.536542 17 N 12.919712 12.152786 10.812097 10.154813 8.801238 18 O 13.541534 12.860309 11.536043 10.797762 9.464462 19 O 13.595518 12.745272 11.398997 10.830166 9.469157 20 H 11.607405 10.660826 9.321128 8.885155 7.550941 21 H 9.226006 8.242035 6.908020 6.555870 5.272044 22 H 6.836352 6.292848 5.007111 4.118994 2.873832 23 H 7.139256 6.113526 4.791284 4.570680 3.417052 24 C 4.823274 3.639267 2.423145 2.791822 2.401534 25 C 3.665280 2.352057 1.403514 2.424767 2.785154 26 H 3.977242 2.549637 2.155230 3.407872 3.875000 27 H 5.776944 4.498594 3.405842 3.882842 3.394745 28 H 4.882011 4.592726 3.402315 2.146830 1.090083 29 H 2.548043 2.748448 2.175325 1.087253 2.151783 30 H 1.093799 2.022490 3.276753 3.907833 5.300590 31 H 1.099728 2.094641 2.724103 2.822859 4.160245 32 H 1.099683 2.094798 2.726181 2.826346 4.164068 33 O 7.096382 6.394057 5.054713 4.331664 3.008177 34 H 6.899923 6.161897 4.880028 4.289156 3.132521 35 H 7.080642 6.238067 4.992184 4.595518 3.542108 36 O 7.211807 6.301468 5.218082 5.096417 4.332291 37 H 6.407676 5.440812 4.428866 4.489427 3.931019 6 7 8 9 10 6 C 0.000000 7 C 1.519840 0.000000 8 C 2.526859 1.517696 0.000000 9 C 3.877284 2.558280 1.459933 0.000000 10 C 4.504200 3.036530 2.539141 1.423819 0.000000 11 C 5.886545 4.410628 3.804911 2.454896 1.384435 12 C 6.655982 5.230898 4.290648 2.833539 2.414174 13 C 6.281194 4.995647 3.777735 2.458804 2.802613 14 C 5.004825 3.830469 2.496031 1.424630 2.423660 15 H 5.055561 4.129997 2.694712 2.170947 3.414815 16 H 7.157893 5.946714 4.648965 3.445395 3.889672 17 N 8.072917 6.630367 5.720968 4.264101 3.720389 18 O 8.863631 7.473864 6.412107 4.990494 4.721968 19 O 8.618418 7.137856 6.426273 4.988790 4.123450 20 H 6.540332 5.065349 4.689527 3.441503 2.153834 21 H 4.151318 2.727846 2.782596 2.179246 1.088255 22 H 2.742414 2.168770 1.098733 2.122095 3.423903 23 H 2.126681 1.101378 2.153739 2.817013 2.804248 24 C 1.404009 2.542770 3.565103 4.837187 5.247015 25 C 2.441167 3.833086 4.749240 6.106004 6.615336 26 H 3.430666 4.708743 5.631829 6.928518 7.320317 27 H 2.161694 2.743418 3.769679 4.827227 4.966687 28 H 2.159524 2.755562 3.093070 4.346150 5.352205 29 H 3.420158 4.699295 5.183984 6.580524 7.566258 30 H 6.060523 7.570792 8.217038 9.675972 10.515437 31 H 5.129540 6.565878 7.292474 8.718563 9.567260 32 H 5.133884 6.568727 6.969536 8.413495 9.407001 33 O 2.448676 1.458393 2.417296 3.001230 3.314429 34 H 2.561060 1.982660 3.252759 3.897842 4.029333 35 H 2.783698 2.257606 1.298988 2.197262 3.109084 36 O 3.587206 3.420640 2.659953 3.355147 4.084395 37 H 3.212903 3.446597 3.046127 4.018395 4.723571 11 12 13 14 15 11 C 0.000000 12 C 1.407795 0.000000 13 C 2.442115 1.408755 0.000000 14 C 2.795067 2.409502 1.382993 0.000000 15 H 3.885639 3.395593 2.136438 1.090580 0.000000 16 H 3.424236 2.164548 1.087149 2.154292 2.470853 17 N 2.456411 1.430571 2.457710 3.717277 4.591554 18 O 3.581116 2.308603 2.741041 4.122469 4.779576 19 O 2.740242 2.308912 3.582541 4.717731 5.677885 20 H 1.087106 2.161690 3.423097 3.882063 4.972613 21 H 2.128978 3.392248 3.890728 3.419352 4.328050 22 H 4.567248 4.797607 3.998706 2.622791 2.381061 23 H 4.144385 5.186260 5.218284 4.222715 4.726721 24 C 6.613118 7.513987 7.267573 6.045012 6.164868 25 C 7.984240 8.836631 8.498340 7.222974 7.206291 26 H 8.658889 9.576212 9.316722 8.082208 8.114229 27 H 6.270362 7.294609 7.232139 6.127733 6.413446 28 H 6.616259 7.047577 6.348173 5.019407 4.710430 29 H 8.890223 9.365211 8.623752 7.254016 6.824189 30 H 11.888744 12.507509 11.849807 10.472281 10.079290 31 H 10.930314 11.533781 10.878143 9.508636 9.129161 32 H 10.746538 11.218189 10.436684 9.054568 8.554908 33 O 4.525630 5.320850 5.154715 4.125700 4.461852 34 H 5.218421 6.130823 6.069927 5.076356 5.425496 35 H 4.290039 4.749807 4.234513 3.030313 3.137800 36 O 5.113212 5.520690 5.029272 3.977705 4.008478 37 H 5.859744 6.373370 5.898035 4.769317 4.743655 16 17 18 19 20 16 H 0.000000 17 N 2.677346 0.000000 18 O 2.435802 1.245806 0.000000 19 O 3.916507 1.245813 2.177777 0.000000 20 H 4.315787 2.672429 3.911635 2.430874 0.000000 21 H 4.977699 4.583518 5.672356 4.766420 2.457957 22 H 4.687374 6.202086 6.726802 7.042071 5.531278 23 H 6.247331 6.523870 7.489391 6.864569 4.612755 24 C 8.184703 8.902274 9.765477 9.341159 7.138968 25 C 9.362976 10.236615 11.058294 10.710792 8.528003 26 H 10.202992 10.948650 11.810397 11.354774 9.123720 27 H 8.207700 8.626238 9.570411 8.944609 6.666536 28 H 7.013083 8.443581 9.017518 9.187559 7.440067 29 H 9.243729 10.780423 11.341166 11.522870 9.681705 30 H 12.510911 13.937551 14.569416 14.597235 12.578293 31 H 11.541829 12.957676 13.585776 13.622693 11.630881 32 H 11.016314 12.639457 13.175686 13.395557 11.532946 33 O 6.073920 6.643023 7.480550 7.108253 5.113639 34 H 7.008048 7.413346 8.307509 7.774437 5.669905 35 H 5.046537 6.134306 6.797977 6.828705 5.130211 36 O 5.743662 6.805455 7.419722 7.470378 5.874490 37 H 6.633461 7.688095 8.339508 8.315027 6.574750 21 22 23 24 25 21 H 0.000000 22 H 3.798150 0.000000 23 H 2.157108 3.072625 0.000000 24 C 4.703059 3.954679 2.576368 0.000000 25 C 6.096755 4.934795 3.968767 1.394620 0.000000 26 H 6.720306 5.909707 4.650801 2.166762 1.089884 27 H 4.279794 4.412833 2.316204 1.091098 2.147292 28 H 5.341407 2.505309 3.796944 3.395254 3.875117 29 H 7.423040 4.639825 5.525670 3.878832 3.419444 30 H 10.178584 7.882981 8.066671 5.647028 4.373937 31 H 9.256773 6.887098 7.190591 5.047000 4.029570 32 H 9.227627 6.480625 7.228603 5.053609 4.034391 33 O 3.038506 2.760384 2.080920 3.575270 4.742023 34 H 3.540073 3.611961 2.341706 3.457401 4.530355 35 H 3.289222 1.880166 2.542644 3.408005 4.483975 36 O 4.210685 3.092062 3.476918 3.768262 4.613550 37 H 4.678341 3.405052 3.508392 3.134211 3.795740 26 27 28 29 30 26 H 0.000000 27 H 2.483684 0.000000 28 H 4.964909 4.304183 0.000000 29 H 4.317312 4.969892 2.453041 0.000000 30 H 4.445778 6.520878 5.973291 3.634406 0.000000 31 H 4.467949 6.039919 4.669892 2.339035 1.791892 32 H 4.474707 6.049057 4.676315 2.342739 1.791805 33 O 5.657307 3.841649 2.843159 5.011770 8.125182 34 H 5.381788 3.704464 3.145401 4.995188 7.887079 35 H 5.230868 3.498224 3.734145 5.377754 8.019830 36 O 5.155295 3.732071 4.706976 5.891573 8.042353 37 H 4.276781 3.176030 4.495098 5.326864 7.191012 31 32 33 34 35 31 H 0.000000 32 H 1.798028 0.000000 33 O 6.861102 7.149419 0.000000 34 H 6.589702 7.098344 0.967216 0.000000 35 H 7.364778 6.797023 3.524501 4.223362 0.000000 36 O 7.684613 6.882192 4.795257 5.399537 1.361044 37 H 6.943794 6.128404 4.879613 5.350538 1.850760 36 37 36 O 0.000000 37 H 0.966609 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989683 -0.957353 -0.506281 2 8 0 -6.258404 -0.123697 0.396679 3 6 0 -4.922681 0.065678 0.161985 4 6 0 -4.215870 -0.504237 -0.908131 5 6 0 -2.848284 -0.240666 -1.050800 6 6 0 -2.159453 0.583371 -0.151524 7 6 0 -0.673478 0.860549 -0.309525 8 6 0 0.177090 -0.376526 -0.086857 9 6 0 1.629866 -0.237429 -0.125551 10 6 0 2.312487 0.959423 0.233387 11 6 0 3.694488 1.027479 0.279246 12 6 0 4.459241 -0.111021 -0.038334 13 6 0 3.823020 -1.314183 -0.401946 14 6 0 2.441526 -1.364701 -0.441835 15 1 0 1.954640 -2.297788 -0.727594 16 1 0 4.421825 -2.186417 -0.652011 17 7 0 5.887667 -0.043228 0.000849 18 8 0 6.549679 -1.058850 -0.286005 19 8 0 6.434397 1.029190 0.321872 20 1 0 4.197266 1.951863 0.552242 21 1 0 1.742432 1.854038 0.476287 22 1 0 -0.161293 -1.205882 -0.723159 23 1 0 -0.402757 1.632901 0.427506 24 6 0 -2.887650 1.149915 0.906775 25 6 0 -4.249397 0.897211 1.070332 26 1 0 -4.806591 1.342472 1.894422 27 1 0 -2.381722 1.803727 1.618857 28 1 0 -2.316029 -0.686639 -1.891094 29 1 0 -4.711132 -1.148243 -1.630690 30 1 0 -8.018661 -0.965614 -0.135428 31 1 0 -6.969672 -0.548782 -1.527100 32 1 0 -6.591685 -1.982481 -0.509978 33 8 0 -0.388623 1.388228 -1.638931 34 1 0 -0.964206 2.151506 -1.785956 35 1 0 -0.098066 -0.797141 1.110950 36 8 0 -0.379064 -1.256866 2.360803 37 1 0 -1.319230 -1.064008 2.475815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0589612 0.0961469 0.0954864 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4438597647 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.56D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999993 -0.003635 0.000033 0.000040 Ang= -0.42 deg. ExpMin= 2.97D-02 ExpMax= 1.17D+04 ExpMxC= 4.01D+02 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= 25456707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1859 1169. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 618. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1856 1042. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869152 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0062 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 0.000001740 -0.000008563 -0.000001767 2 8 0.000004374 0.000012284 -0.000005985 3 6 -0.000004612 -0.000006139 0.000008512 4 6 0.000006189 0.000001948 -0.000001995 5 6 -0.000001089 0.000007924 -0.000008809 6 6 -0.000006527 -0.000022821 0.000015244 7 6 -0.000009864 -0.000008571 -0.000032821 8 6 0.000039939 -0.000014381 0.000006127 9 6 -0.000000896 -0.000002131 0.000004542 10 6 0.000001032 -0.000004894 0.000002514 11 6 -0.000002124 0.000001110 0.000003787 12 6 0.000000765 0.000001294 -0.000001078 13 6 -0.000001198 -0.000000796 -0.000001067 14 6 0.000002169 0.000004570 -0.000010120 15 1 0.000001197 0.000002818 -0.000003609 16 1 0.000001375 0.000001560 -0.000002901 17 7 0.000000325 0.000002641 -0.000000994 18 8 -0.000003355 -0.000000409 0.000001388 19 8 0.000001126 0.000002997 0.000000336 20 1 -0.000001326 -0.000002886 0.000006353 21 1 -0.000002929 0.000001956 0.000003649 22 1 -0.000010759 -0.000006209 0.000002361 23 1 -0.000011566 -0.000007950 0.000001750 24 6 -0.000004225 0.000015704 -0.000002640 25 6 -0.000007433 -0.000007769 0.000002240 26 1 0.000000742 -0.000004618 0.000000883 27 1 -0.000001122 -0.000000452 0.000004065 28 1 0.000001612 0.000008349 -0.000001480 29 1 -0.000001124 0.000003746 -0.000002359 30 1 0.000000718 -0.000002532 -0.000001177 31 1 -0.000001029 0.000001191 0.000000027 32 1 0.000001457 0.000001886 -0.000003361 33 8 0.000019219 0.000032844 -0.000014967 34 1 -0.000010346 0.000002865 0.000020130 35 1 -0.000006315 0.000042522 -0.000008430 36 8 -0.000004351 -0.000039992 0.000004648 37 1 0.000008211 -0.000009095 0.000017006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042522 RMS 0.000010376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062787 RMS 0.000009984 Search for a saddle point. Step number 116 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 34 38 39 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 104 105 106 107 109 110 111 113 114 115 116 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05979 0.00070 0.00169 0.00281 0.00461 Eigenvalues --- 0.00492 0.00572 0.00681 0.01365 0.01503 Eigenvalues --- 0.01675 0.01708 0.01770 0.01802 0.01843 Eigenvalues --- 0.01998 0.02037 0.02103 0.02156 0.02259 Eigenvalues --- 0.02308 0.02397 0.02455 0.02525 0.02739 Eigenvalues --- 0.02800 0.02810 0.02864 0.03217 0.04141 Eigenvalues --- 0.04411 0.05024 0.05515 0.06346 0.06541 Eigenvalues --- 0.07645 0.07786 0.08309 0.08406 0.09455 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11401 Eigenvalues --- 0.11740 0.11758 0.12340 0.12455 0.12556 Eigenvalues --- 0.12790 0.15309 0.16124 0.17141 0.17316 Eigenvalues --- 0.17821 0.18083 0.18205 0.18419 0.18853 Eigenvalues --- 0.19433 0.19825 0.20937 0.21777 0.21904 Eigenvalues --- 0.22148 0.24247 0.25588 0.27988 0.29325 Eigenvalues --- 0.32077 0.32686 0.33006 0.33155 0.33937 Eigenvalues --- 0.34104 0.34293 0.34549 0.35491 0.35680 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36529 Eigenvalues --- 0.36714 0.36785 0.37438 0.39415 0.40375 Eigenvalues --- 0.41158 0.41960 0.44205 0.44868 0.45242 Eigenvalues --- 0.45901 0.46428 0.49083 0.49887 0.50237 Eigenvalues --- 0.51798 0.52326 0.52366 0.52582 0.68036 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 0.81951 -0.52615 0.05678 0.05590 0.05321 D35 D46 D38 D39 R17 1 -0.05247 -0.05180 -0.05107 0.05089 0.04981 RFO step: Lambda0=1.624195595D-08 Lambda=-5.64290187D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00230090 RMS(Int)= 0.00000473 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70243 0.00000 0.00000 0.00001 0.00001 2.70244 R2 2.06698 0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07818 -0.00000 0.00000 -0.00001 -0.00001 2.07818 R4 2.07810 -0.00000 0.00000 -0.00001 -0.00001 2.07809 R5 2.58768 -0.00001 0.00000 -0.00003 -0.00003 2.58766 R6 2.65204 0.00001 0.00000 0.00003 0.00003 2.65207 R7 2.65226 -0.00000 0.00000 -0.00002 -0.00002 2.65224 R8 2.64569 -0.00000 0.00000 -0.00003 -0.00003 2.64566 R9 2.05461 0.00000 0.00000 0.00000 0.00000 2.05462 R10 2.64712 -0.00000 0.00000 0.00002 0.00002 2.64714 R11 2.05996 0.00000 0.00000 -0.00000 -0.00000 2.05996 R12 2.87208 0.00001 0.00000 0.00001 0.00001 2.87209 R13 2.65319 0.00001 0.00000 0.00001 0.00001 2.65320 R14 2.86803 0.00003 0.00000 -0.00001 -0.00001 2.86802 R15 2.08130 -0.00001 0.00000 -0.00001 -0.00001 2.08129 R16 2.75596 0.00002 0.00000 0.00022 0.00022 2.75618 R17 2.75887 -0.00000 0.00000 -0.00008 -0.00008 2.75880 R18 2.07630 0.00001 0.00000 -0.00001 -0.00001 2.07630 R19 2.45473 0.00002 0.00000 0.00051 0.00051 2.45524 R20 2.69063 -0.00000 0.00000 0.00002 0.00002 2.69065 R21 2.69216 0.00000 0.00000 0.00000 0.00000 2.69216 R22 2.61620 -0.00000 0.00000 -0.00002 -0.00002 2.61619 R23 2.05650 0.00000 0.00000 0.00002 0.00002 2.05652 R24 2.66035 0.00000 0.00000 0.00002 0.00002 2.66036 R25 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66216 0.00000 0.00000 0.00000 0.00000 2.66217 R27 2.70339 -0.00000 0.00000 -0.00002 -0.00002 2.70337 R28 2.61348 -0.00000 0.00000 -0.00000 -0.00000 2.61347 R29 2.05441 0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R31 2.35423 -0.00000 0.00000 0.00000 0.00000 2.35423 R32 2.35425 0.00000 0.00000 0.00001 0.00001 2.35425 R33 3.93237 -0.00000 0.00000 -0.00008 -0.00008 3.93229 R34 2.63545 0.00000 0.00000 0.00003 0.00003 2.63548 R35 2.06188 0.00000 0.00000 0.00002 0.00002 2.06189 R36 2.05958 -0.00000 0.00000 -0.00000 -0.00000 2.05958 R37 1.82777 0.00001 0.00000 0.00001 0.00001 1.82779 R38 2.57200 0.00004 0.00000 -0.00042 -0.00042 2.57158 R39 1.82663 -0.00001 0.00000 -0.00001 -0.00001 1.82662 A1 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 A2 1.93930 0.00000 0.00000 0.00003 0.00003 1.93933 A3 1.93958 -0.00000 0.00000 -0.00004 -0.00004 1.93953 A4 1.91203 0.00000 0.00000 -0.00001 -0.00001 1.91201 A5 1.91195 0.00000 0.00000 0.00002 0.00002 1.91197 A6 1.91413 0.00000 0.00000 0.00001 0.00001 1.91414 A7 2.06145 -0.00000 0.00000 0.00001 0.00001 2.06146 A8 2.17220 -0.00000 0.00000 -0.00001 -0.00001 2.17219 A9 2.02522 -0.00000 0.00000 0.00000 0.00000 2.02523 A10 2.08575 0.00000 0.00000 0.00001 0.00001 2.08575 A11 2.08658 0.00000 0.00000 0.00001 0.00001 2.08659 A12 2.11516 -0.00000 0.00000 -0.00001 -0.00001 2.11514 A13 2.08145 0.00000 0.00000 0.00001 0.00001 2.08146 A14 2.12430 -0.00000 0.00000 -0.00001 -0.00001 2.12429 A15 2.06972 0.00000 0.00000 -0.00001 -0.00001 2.06971 A16 2.08913 -0.00000 0.00000 0.00001 0.00001 2.08915 A17 2.11921 -0.00001 0.00000 -0.00002 -0.00002 2.11918 A18 2.05582 0.00000 0.00000 0.00000 0.00000 2.05583 A19 2.10816 0.00000 0.00000 0.00002 0.00002 2.10817 A20 1.96497 0.00001 0.00000 0.00016 0.00016 1.96512 A21 1.87407 -0.00000 0.00000 -0.00012 -0.00012 1.87396 A22 1.93020 -0.00001 0.00000 -0.00011 -0.00011 1.93009 A23 1.91310 -0.00000 0.00000 -0.00007 -0.00007 1.91303 A24 1.89568 0.00002 0.00000 0.00030 0.00030 1.89598 A25 2.06705 0.00000 0.00000 0.00011 0.00011 2.06717 A26 1.93660 -0.00001 0.00000 0.00016 0.00016 1.93676 A27 1.85512 0.00003 0.00000 -0.00001 -0.00001 1.85511 A28 1.94232 0.00001 0.00000 0.00008 0.00008 1.94239 A29 1.84012 -0.00002 0.00000 -0.00045 -0.00045 1.83967 A30 1.79709 -0.00000 0.00000 0.00005 0.00005 1.79713 A31 2.15374 -0.00000 0.00000 -0.00006 -0.00006 2.15369 A32 2.09144 -0.00000 0.00000 0.00005 0.00005 2.09148 A33 2.03528 0.00000 0.00000 0.00000 0.00000 2.03528 A34 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A35 2.08996 -0.00000 0.00000 -0.00002 -0.00002 2.08994 A36 2.06587 0.00000 0.00000 0.00002 0.00002 2.06589 A37 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A38 2.10807 -0.00000 0.00000 0.00000 0.00000 2.10807 A39 2.08641 0.00000 0.00000 0.00000 0.00000 2.08642 A40 2.09854 0.00000 0.00000 0.00000 0.00000 2.09854 A41 2.09198 0.00000 0.00000 0.00002 0.00002 2.09200 A42 2.09265 -0.00000 0.00000 -0.00002 -0.00002 2.09263 A43 2.08262 -0.00000 0.00000 0.00000 0.00000 2.08263 A44 2.08960 0.00000 0.00000 -0.00001 -0.00001 2.08959 A45 2.11095 0.00000 0.00000 0.00001 0.00001 2.11095 A46 2.13390 -0.00000 0.00000 -0.00000 -0.00000 2.13389 A47 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A48 2.07690 -0.00000 0.00000 0.00000 0.00000 2.07690 A49 2.07791 -0.00001 0.00000 -0.00002 -0.00002 2.07789 A50 2.07836 0.00000 0.00000 0.00002 0.00002 2.07838 A51 2.12692 0.00000 0.00000 -0.00000 -0.00000 2.12692 A52 2.11965 -0.00000 0.00000 -0.00001 -0.00001 2.11965 A53 2.08660 0.00000 0.00000 0.00001 0.00001 2.08661 A54 2.07693 -0.00000 0.00000 -0.00001 -0.00001 2.07692 A55 2.09423 -0.00000 0.00000 -0.00001 -0.00001 2.09423 A56 2.07848 0.00000 0.00000 0.00001 0.00001 2.07850 A57 2.11045 0.00000 0.00000 -0.00001 -0.00001 2.11044 A58 1.88374 -0.00002 0.00000 -0.00026 -0.00026 1.88348 A59 1.62494 -0.00002 0.00000 -0.00024 -0.00024 1.62470 A60 1.81592 0.00004 0.00000 0.00131 0.00131 1.81723 A61 3.14563 0.00006 0.00000 0.00125 0.00125 3.14688 A62 3.12669 -0.00006 0.00000 -0.00092 -0.00092 3.12577 D1 -3.13923 -0.00000 0.00000 -0.00107 -0.00107 -3.14030 D2 -1.06596 -0.00000 0.00000 -0.00107 -0.00107 -1.06704 D3 1.07064 -0.00000 0.00000 -0.00107 -0.00107 1.06956 D4 -0.00046 0.00001 0.00000 0.00154 0.00154 0.00107 D5 3.13558 0.00001 0.00000 0.00145 0.00145 3.13704 D6 3.14125 0.00000 0.00000 0.00004 0.00004 3.14129 D7 -0.00022 0.00000 0.00000 0.00010 0.00010 -0.00012 D8 0.00538 0.00000 0.00000 0.00013 0.00013 0.00551 D9 -3.13609 0.00000 0.00000 0.00019 0.00019 -3.13590 D10 -3.13807 -0.00000 0.00000 -0.00004 -0.00004 -3.13812 D11 -0.00300 -0.00000 0.00000 0.00002 0.00002 -0.00299 D12 -0.00173 -0.00000 0.00000 -0.00013 -0.00013 -0.00185 D13 3.13334 -0.00000 0.00000 -0.00006 -0.00006 3.13327 D14 -0.00203 0.00000 0.00000 0.00010 0.00010 -0.00193 D15 -3.13525 0.00000 0.00000 0.00006 0.00006 -3.13519 D16 3.13944 0.00000 0.00000 0.00003 0.00003 3.13948 D17 0.00622 0.00000 0.00000 -0.00000 -0.00000 0.00622 D18 3.13724 -0.00000 0.00000 0.00026 0.00026 3.13750 D19 -0.00489 -0.00001 0.00000 -0.00031 -0.00031 -0.00521 D20 -0.01281 0.00000 0.00000 0.00030 0.00030 -0.01252 D21 3.12824 -0.00001 0.00000 -0.00028 -0.00028 3.12796 D22 -1.16652 -0.00001 0.00000 0.00188 0.00188 -1.16464 D23 3.00943 -0.00000 0.00000 0.00195 0.00195 3.01138 D24 0.95768 0.00002 0.00000 0.00230 0.00230 0.95998 D25 1.97563 -0.00000 0.00000 0.00247 0.00247 1.97811 D26 -0.13161 0.00000 0.00000 0.00254 0.00254 -0.12906 D27 -2.18336 0.00002 0.00000 0.00289 0.00289 -2.18046 D28 0.00865 0.00001 0.00000 0.00032 0.00032 0.00896 D29 -3.13182 0.00001 0.00000 0.00019 0.00019 -3.13163 D30 -3.13348 0.00000 0.00000 -0.00025 -0.00025 -3.13374 D31 0.00923 -0.00000 0.00000 -0.00037 -0.00037 0.00886 D32 -3.07617 0.00000 0.00000 -0.00075 -0.00075 -3.07691 D33 0.92932 -0.00000 0.00000 -0.00114 -0.00114 0.92818 D34 -1.01215 -0.00001 0.00000 -0.00126 -0.00126 -1.01342 D35 -0.99146 -0.00000 0.00000 -0.00084 -0.00084 -0.99230 D36 3.01403 -0.00001 0.00000 -0.00123 -0.00123 3.01280 D37 1.07255 -0.00001 0.00000 -0.00136 -0.00136 1.07120 D38 1.06334 -0.00001 0.00000 -0.00093 -0.00093 1.06242 D39 -1.21435 -0.00001 0.00000 -0.00132 -0.00132 -1.21567 D40 3.12736 -0.00001 0.00000 -0.00144 -0.00144 3.12592 D41 0.93289 -0.00001 0.00000 -0.00034 -0.00034 0.93254 D42 3.09741 0.00001 0.00000 -0.00001 -0.00001 3.09739 D43 0.50752 0.00001 0.00000 0.00086 0.00086 0.50838 D44 -2.71613 0.00001 0.00000 0.00078 0.00078 -2.71535 D45 2.78262 0.00000 0.00000 0.00129 0.00130 2.78392 D46 -0.44103 0.00000 0.00000 0.00122 0.00122 -0.43981 D47 -1.56435 -0.00001 0.00000 0.00115 0.00115 -1.56320 D48 1.49518 -0.00001 0.00000 0.00107 0.00107 1.49625 D49 0.60901 -0.00001 0.00000 -0.00722 -0.00722 0.60179 D50 2.82032 0.00000 0.00000 -0.00730 -0.00730 2.81302 D51 -1.42859 -0.00001 0.00000 -0.00767 -0.00767 -1.43626 D52 3.05762 -0.00000 0.00000 -0.00014 -0.00014 3.05748 D53 -0.08898 -0.00000 0.00000 -0.00006 -0.00006 -0.08904 D54 -0.00435 -0.00000 0.00000 -0.00007 -0.00007 -0.00442 D55 3.13223 -0.00000 0.00000 0.00002 0.00002 3.13224 D56 -3.06130 0.00000 0.00000 0.00018 0.00018 -3.06112 D57 0.08324 0.00000 0.00000 0.00015 0.00015 0.08339 D58 0.00368 0.00000 0.00000 0.00011 0.00011 0.00378 D59 -3.13496 -0.00000 0.00000 0.00007 0.00007 -3.13489 D60 0.00230 -0.00000 0.00000 0.00002 0.00002 0.00232 D61 3.13772 0.00000 0.00000 0.00014 0.00014 3.13786 D62 -3.13435 -0.00000 0.00000 -0.00007 -0.00007 -3.13441 D63 0.00107 0.00000 0.00000 0.00006 0.00006 0.00113 D64 0.00063 -0.00000 0.00000 0.00000 0.00000 0.00064 D65 3.13581 -0.00000 0.00000 0.00001 0.00001 3.13582 D66 -3.13486 -0.00000 0.00000 -0.00012 -0.00012 -3.13498 D67 0.00032 -0.00000 0.00000 -0.00011 -0.00011 0.00021 D68 -0.00130 0.00000 0.00000 0.00003 0.00003 -0.00127 D69 3.13447 0.00000 0.00000 -0.00004 -0.00004 3.13443 D70 -3.13647 0.00000 0.00000 0.00003 0.00003 -3.13645 D71 -0.00071 0.00000 0.00000 -0.00004 -0.00004 -0.00075 D72 -3.13871 -0.00000 0.00000 -0.00054 -0.00054 -3.13925 D73 0.00393 -0.00000 0.00000 -0.00053 -0.00053 0.00340 D74 -0.00351 -0.00000 0.00000 -0.00053 -0.00053 -0.00404 D75 3.13912 -0.00000 0.00000 -0.00052 -0.00052 3.13860 D76 -0.00095 -0.00000 0.00000 -0.00009 -0.00009 -0.00104 D77 3.13768 -0.00000 0.00000 -0.00005 -0.00005 3.13763 D78 -3.13664 -0.00000 0.00000 -0.00002 -0.00002 -3.13667 D79 0.00199 0.00000 0.00000 0.00002 0.00002 0.00200 D80 -2.11687 0.00000 0.00000 0.00014 0.00014 -2.11673 D81 -0.00545 -0.00000 0.00000 -0.00010 -0.00010 -0.00555 D82 -3.14039 -0.00000 0.00000 -0.00016 -0.00016 -3.14056 D83 3.13503 0.00000 0.00000 0.00002 0.00002 3.13505 D84 0.00008 -0.00000 0.00000 -0.00004 -0.00004 0.00004 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013238 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-2.740246D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.967966 -1.055029 -0.686486 2 8 0 -6.256590 -0.382787 0.356174 3 6 0 -4.927483 -0.116264 0.162523 4 6 0 -4.209621 -0.457014 -0.994256 5 6 0 -2.850315 -0.133955 -1.083623 6 6 0 -2.180623 0.526507 -0.045568 7 6 0 -0.703458 0.869335 -0.147482 8 6 0 0.181620 -0.363475 -0.161433 9 6 0 1.629830 -0.179535 -0.173193 10 6 0 2.281574 0.946399 0.405417 11 6 0 3.661429 1.042678 0.463454 12 6 0 4.455141 0.006157 -0.063386 13 6 0 3.849927 -1.123791 -0.647791 14 6 0 2.470128 -1.203947 -0.696692 15 1 0 2.007270 -2.079337 -1.153659 16 1 0 4.470885 -1.916238 -1.058079 17 7 0 5.881378 0.104684 -0.011952 18 8 0 6.569166 -0.820140 -0.484903 19 8 0 6.400515 1.112103 0.505409 20 1 0 4.140344 1.912348 0.906299 21 1 0 1.688694 1.762947 0.812924 22 1 0 -0.137440 -1.067739 -0.942084 23 1 0 -0.450607 1.496050 0.722184 24 6 0 -2.919871 0.865800 1.098828 25 6 0 -4.273583 0.549668 1.210746 26 1 0 -4.839459 0.818034 2.102715 27 1 0 -2.429171 1.389147 1.920920 28 1 0 -2.309449 -0.400585 -1.991726 29 1 0 -4.690023 -0.968337 -1.824850 30 1 0 -7.994679 -1.161294 -0.324598 31 1 0 -6.963945 -0.463829 -1.613772 32 1 0 -6.541182 -2.049889 -0.879884 33 8 0 -0.439310 1.646268 -1.353236 34 1 0 -1.036435 2.407163 -1.353665 35 1 0 -0.075390 -1.009066 0.936393 36 8 0 -0.334975 -1.703799 2.077356 37 1 0 -1.277808 -1.558101 2.232806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430072 0.000000 3 C 2.401180 1.369328 0.000000 4 C 2.839157 2.453417 1.403416 0.000000 5 C 4.238058 3.706433 2.422359 1.400023 0.000000 6 C 5.082389 4.195441 2.828727 2.446253 1.400805 7 C 6.575542 5.714784 4.348551 3.843098 2.547930 8 C 7.202118 6.459013 5.125330 4.470497 3.177381 9 C 8.657485 7.906780 6.566207 5.903416 4.571943 10 C 9.526382 8.641147 7.291006 6.787066 5.451669 11 C 10.895263 10.020507 8.671973 8.144164 6.795640 12 C 11.489200 10.726998 9.386142 8.726920 7.377683 13 C 10.818181 10.183258 8.872128 8.094501 6.786971 14 C 9.439274 8.828276 7.526352 6.727964 5.440746 15 H 9.045569 8.570255 7.326445 6.427058 5.233121 16 H 11.477241 10.928418 9.646715 8.802533 7.535062 17 N 12.919194 12.153330 10.812528 10.154245 8.800449 18 O 13.540670 12.860743 11.536358 10.796923 9.463400 19 O 13.595343 12.745952 11.399562 10.829871 9.468661 20 H 11.607620 10.661450 9.321693 8.885263 7.550925 21 H 9.226428 8.242593 6.908564 6.556237 5.272356 22 H 6.835318 6.292745 5.006993 4.118054 2.872574 23 H 7.139210 6.113382 4.791158 4.570646 3.417083 24 C 4.823277 3.639258 2.423144 2.791826 2.401550 25 C 3.665275 2.352038 1.403503 2.424775 2.785168 26 H 3.977254 2.549634 2.155227 3.407883 3.875012 27 H 5.776956 4.498590 3.405846 3.882854 3.394772 28 H 4.881980 4.592698 3.402313 2.146808 1.090082 29 H 2.548020 2.748430 2.175332 1.087256 2.151775 30 H 1.093799 2.022493 3.276746 3.907827 5.300568 31 H 1.099724 2.094662 2.724556 2.823145 4.160748 32 H 1.099678 2.094770 2.725718 2.826041 4.163509 33 O 7.096823 6.393739 5.054478 4.332194 3.009124 34 H 6.900359 6.160957 4.879218 4.289732 3.133746 35 H 7.081203 6.239881 4.993874 4.596088 3.542103 36 O 7.215005 6.306590 5.222834 5.099230 4.333952 37 H 6.415079 5.448980 4.436789 4.496870 3.936963 6 7 8 9 10 6 C 0.000000 7 C 1.519847 0.000000 8 C 2.526991 1.517689 0.000000 9 C 3.877414 2.558324 1.459892 0.000000 10 C 4.504542 3.036784 2.539074 1.423828 0.000000 11 C 5.886858 4.410842 3.804841 2.454896 1.384426 12 C 6.656158 5.230993 4.290596 2.833535 2.414171 13 C 6.281218 4.995616 3.777711 2.458799 2.802618 14 C 5.004790 3.830376 2.496030 1.424631 2.423672 15 H 5.055367 4.129783 2.694752 2.170949 3.414826 16 H 7.157845 5.946632 4.648961 3.445396 3.889678 17 N 8.073099 6.630470 5.720905 4.264087 3.720386 18 O 8.863706 7.473904 6.412013 4.990448 4.721946 19 O 8.618726 7.138042 6.426248 4.988814 4.123485 20 H 6.540736 5.065644 4.689447 3.441505 2.153825 21 H 4.151796 2.728244 2.782501 2.179249 1.088264 22 H 2.742254 2.168877 1.098728 2.122108 3.424053 23 H 2.126597 1.101374 2.153677 2.817358 2.804866 24 C 1.404012 2.542791 3.566318 4.838444 5.248080 25 C 2.441177 3.833114 4.750321 6.107153 6.616346 26 H 3.430672 4.708770 5.633255 6.930123 7.321640 27 H 2.161712 2.743461 3.771487 4.829241 4.968289 28 H 2.159543 2.755565 3.091403 4.344404 5.351463 29 H 3.420160 4.699288 5.183216 6.579569 7.565942 30 H 6.060509 7.570781 8.216752 9.675637 10.515544 31 H 5.130321 6.566660 7.292357 8.718318 9.567941 32 H 5.133066 6.567899 6.968231 8.412079 9.405890 33 O 2.448680 1.458507 2.417646 3.001233 3.314497 34 H 2.560694 1.982591 3.252923 3.897882 4.029564 35 H 2.784643 2.257797 1.299256 2.197062 3.108225 36 O 3.589914 3.421506 2.659984 3.353924 4.082310 37 H 3.217398 3.447912 3.047859 4.017915 4.720283 11 12 13 14 15 11 C 0.000000 12 C 1.407804 0.000000 13 C 2.442127 1.408757 0.000000 14 C 2.795078 2.409503 1.382990 0.000000 15 H 3.885649 3.395593 2.136435 1.090579 0.000000 16 H 3.424247 2.164548 1.087151 2.154295 2.470857 17 N 2.456424 1.430562 2.457689 3.717259 4.591531 18 O 3.581118 2.308581 2.740984 4.122411 4.779509 19 O 2.740288 2.308923 3.582540 4.717741 5.677887 20 H 1.087105 2.161700 3.423109 3.882073 4.972622 21 H 2.128990 3.392264 3.890742 3.419363 4.328057 22 H 4.567362 4.797620 3.998606 2.622629 2.380730 23 H 4.145036 5.186835 5.218716 4.223019 4.726874 24 C 6.614264 7.515352 7.269066 6.046473 6.166380 25 C 7.985357 8.837955 8.499768 7.224343 7.207718 26 H 8.660412 9.578137 9.318873 8.084253 8.116429 27 H 6.272133 7.296840 7.234654 6.130185 6.416029 28 H 6.615307 7.045822 6.345636 5.016658 4.706870 29 H 8.889728 9.364103 8.622088 7.252312 6.821918 30 H 11.888791 12.507165 11.849074 10.471507 10.078151 31 H 10.930828 11.533434 10.876971 9.507395 9.127117 32 H 10.745315 11.216644 10.434878 9.052784 8.552886 33 O 4.525565 5.320651 5.154458 4.125483 4.461582 34 H 5.218588 6.130828 6.069796 5.076191 5.425202 35 H 4.289189 4.749310 4.234492 3.030613 3.138673 36 O 5.110680 5.518326 5.027548 3.976656 4.008315 37 H 5.855828 6.370722 5.897469 4.770159 4.746743 16 17 18 19 20 16 H 0.000000 17 N 2.677312 0.000000 18 O 2.435723 1.245807 0.000000 19 O 3.916481 1.245817 2.177780 0.000000 20 H 4.315797 2.672458 3.911663 2.430942 0.000000 21 H 4.977715 4.583542 5.672363 4.766489 2.457972 22 H 4.687223 6.202088 6.726729 7.042145 5.531444 23 H 6.247730 6.524484 7.489927 6.865296 4.613462 24 C 8.186285 8.903658 9.766904 9.342505 7.139955 25 C 9.364507 10.237981 11.059693 10.712153 8.528995 26 H 10.205359 10.950664 11.812540 11.356711 9.125009 27 H 8.210407 8.628504 9.572826 8.946719 6.667963 28 H 7.010123 8.441827 9.015339 9.186260 7.439626 29 H 9.241683 10.779263 11.339611 11.522083 9.681576 30 H 12.509925 13.937195 14.568722 14.597221 12.578599 31 H 11.540088 12.957290 13.584785 13.622896 11.631948 32 H 11.014319 12.637860 13.173819 13.394206 11.531902 33 O 6.073597 6.642788 7.480368 7.107961 5.113661 34 H 7.007834 7.413349 8.307550 7.774417 5.670213 35 H 5.046732 6.133750 6.797493 6.828064 5.129131 36 O 5.742157 6.802857 7.417087 7.467740 5.871658 37 H 6.633676 7.684904 8.336998 8.310869 6.569628 21 22 23 24 25 21 H 0.000000 22 H 3.798368 0.000000 23 H 2.157794 3.072601 0.000000 24 C 4.703773 3.955480 2.576109 0.000000 25 C 6.097463 4.935420 3.968562 1.394634 0.000000 26 H 6.721101 5.910662 4.650547 2.166769 1.089882 27 H 4.280677 4.414195 2.315839 1.091106 2.147307 28 H 5.341543 2.502892 3.797081 3.395272 3.875130 29 H 7.423328 4.638446 5.525689 3.878839 3.419445 30 H 10.179040 7.882021 8.066613 5.647028 4.373926 31 H 9.258269 6.886004 7.191758 5.047836 4.030276 32 H 9.226818 6.478920 7.227407 5.052765 4.033662 33 O 3.038794 2.761523 2.080880 3.574203 4.741117 34 H 3.540544 3.612830 2.341467 3.455120 4.528314 35 H 3.288053 1.880417 2.542102 3.410656 4.486619 36 O 4.208604 3.092023 3.476909 3.773863 4.619715 37 H 4.673923 3.408932 3.506292 3.139677 3.802889 26 27 28 29 30 26 H 0.000000 27 H 2.483688 0.000000 28 H 4.964919 4.304215 0.000000 29 H 4.317316 4.969907 2.453024 0.000000 30 H 4.445784 6.520888 5.973260 3.634382 0.000000 31 H 4.468656 6.040839 4.670244 2.338761 1.791882 32 H 4.474006 6.048148 4.675891 2.342969 1.791813 33 O 5.656047 3.840020 2.845118 5.012698 8.125521 34 H 5.379115 3.701213 3.148196 4.996471 7.887333 35 H 5.234018 3.501572 3.732981 5.377821 8.020499 36 O 5.162428 3.738509 4.706839 5.893604 8.045792 37 H 4.283491 3.179494 4.500088 5.334380 7.198203 31 32 33 34 35 31 H 0.000000 32 H 1.798029 0.000000 33 O 6.862306 7.149719 0.000000 34 H 6.591330 7.098734 0.967222 0.000000 35 H 7.365651 6.796222 3.525002 4.223576 0.000000 36 O 7.687991 6.883462 4.796123 5.400366 1.360821 37 H 6.951672 6.134639 4.881676 5.352042 1.851468 36 37 36 O 0.000000 37 H 0.966606 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.989176 -0.961787 -0.502542 2 8 0 -6.259128 -0.121655 0.395408 3 6 0 -4.923252 0.066622 0.160783 4 6 0 -4.215509 -0.508962 -0.905695 5 6 0 -2.847847 -0.246043 -1.048659 6 6 0 -2.159793 0.582779 -0.153176 7 6 0 -0.673776 0.859488 -0.311665 8 6 0 0.176965 -0.376680 -0.084712 9 6 0 1.629692 -0.237779 -0.124406 10 6 0 2.312461 0.960097 0.230849 11 6 0 3.694468 1.028234 0.276123 12 6 0 4.459091 -0.111223 -0.038368 13 6 0 3.822722 -1.315411 -0.398312 14 6 0 2.441218 -1.365981 -0.437711 15 1 0 1.954219 -2.299857 -0.720676 16 1 0 4.421431 -2.188379 -0.646045 17 7 0 5.887523 -0.043405 0.000223 18 8 0 6.549363 -1.060072 -0.283309 19 8 0 6.434444 1.030054 0.317431 20 1 0 4.197356 1.953355 0.546404 21 1 0 1.742482 1.855414 0.471371 22 1 0 -0.161698 -1.208637 -0.717450 23 1 0 -0.403400 1.634229 0.422977 24 6 0 -2.888958 1.155140 0.901324 25 6 0 -4.250830 0.903189 1.065120 26 1 0 -4.808743 1.352859 1.886322 27 1 0 -2.383694 1.812892 1.610255 28 1 0 -2.314891 -0.696426 -1.886152 29 1 0 -4.710152 -1.156828 -1.625225 30 1 0 -8.018288 -0.968788 -0.132038 31 1 0 -6.969214 -0.559686 -1.525924 32 1 0 -6.590064 -1.986479 -0.499564 33 8 0 -0.388772 1.383353 -1.642672 34 1 0 -0.964687 2.145967 -1.791870 35 1 0 -0.097324 -0.792577 1.115230 36 8 0 -0.375524 -1.248344 2.366915 37 1 0 -1.313920 -1.050011 2.486928 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0585909 0.0961448 0.0954820 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.3956247252 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 0.001950 -0.000018 -0.000025 Ang= 0.22 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= 25421763. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2316 2182. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2382. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2563 171. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869041 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0062 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 0.000000403 -0.000001660 -0.000001279 2 8 -0.000000519 0.000000774 -0.000002112 3 6 0.000000692 -0.000002458 0.000002077 4 6 0.000001341 0.000000895 -0.000001783 5 6 -0.000000222 0.000001104 -0.000001474 6 6 0.000002557 -0.000001756 0.000003680 7 6 -0.000005955 0.000010362 -0.000003795 8 6 0.000006353 -0.000006316 0.000001519 9 6 -0.000007093 -0.000001037 -0.000007944 10 6 0.000000713 0.000002119 0.000000521 11 6 -0.000002210 -0.000000003 0.000002802 12 6 0.000004219 0.000001484 0.000000030 13 6 -0.000001455 0.000001144 -0.000001536 14 6 0.000001863 0.000000753 -0.000002441 15 1 0.000000228 0.000002255 -0.000003019 16 1 0.000000159 0.000002900 -0.000002921 17 7 -0.000005019 0.000000999 0.000000920 18 8 0.000002785 0.000000532 -0.000001510 19 8 -0.000000181 0.000001888 0.000002218 20 1 -0.000000213 -0.000000774 0.000003305 21 1 -0.000001130 -0.000000815 0.000003089 22 1 -0.000003899 0.000000015 0.000000655 23 1 -0.000004163 -0.000001799 0.000004356 24 6 0.000001696 -0.000004349 0.000001324 25 6 -0.000001534 -0.000003236 0.000001123 26 1 -0.000000424 -0.000004235 0.000001595 27 1 -0.000000284 -0.000002485 0.000001762 28 1 0.000001498 0.000003307 -0.000001717 29 1 0.000000501 0.000002959 -0.000000896 30 1 0.000000352 -0.000001199 -0.000001832 31 1 0.000000065 0.000001789 -0.000001003 32 1 0.000000063 0.000000110 -0.000004158 33 8 0.000006226 -0.000002621 0.000009774 34 1 -0.000000737 0.000002239 0.000006151 35 1 0.000006184 0.000006951 -0.000002241 36 8 -0.000004513 -0.000007111 0.000003127 37 1 0.000001656 -0.000002724 -0.000008367 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010362 RMS 0.000003251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017482 RMS 0.000002555 Search for a saddle point. Step number 117 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 104 105 106 107 109 110 111 113 114 115 116 117 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05990 0.00050 0.00220 0.00301 0.00423 Eigenvalues --- 0.00491 0.00550 0.00681 0.01364 0.01499 Eigenvalues --- 0.01649 0.01707 0.01767 0.01801 0.01846 Eigenvalues --- 0.01998 0.02038 0.02103 0.02156 0.02198 Eigenvalues --- 0.02305 0.02393 0.02434 0.02523 0.02740 Eigenvalues --- 0.02800 0.02808 0.02864 0.03216 0.04165 Eigenvalues --- 0.04477 0.04995 0.05517 0.06309 0.06523 Eigenvalues --- 0.07656 0.07789 0.08309 0.08406 0.09487 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11400 Eigenvalues --- 0.11739 0.11756 0.12329 0.12455 0.12555 Eigenvalues --- 0.12773 0.15308 0.16107 0.17140 0.17316 Eigenvalues --- 0.17820 0.18083 0.18199 0.18419 0.18853 Eigenvalues --- 0.19433 0.19817 0.20940 0.21769 0.21895 Eigenvalues --- 0.22149 0.24246 0.25588 0.27987 0.29324 Eigenvalues --- 0.32076 0.32686 0.33006 0.33156 0.33935 Eigenvalues --- 0.34102 0.34293 0.34549 0.35491 0.35681 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36530 Eigenvalues --- 0.36713 0.36785 0.37438 0.39414 0.40372 Eigenvalues --- 0.41159 0.41959 0.44206 0.44868 0.45229 Eigenvalues --- 0.45901 0.46428 0.49083 0.49887 0.50216 Eigenvalues --- 0.51798 0.52326 0.52365 0.52583 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 0.81929 -0.52595 0.05725 0.05659 0.05334 D35 D46 D39 D38 D36 1 -0.05230 -0.05192 0.05163 -0.05087 0.05019 RFO step: Lambda0=1.709105565D-10 Lambda=-3.77385250D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00076981 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70244 0.00000 0.00000 0.00000 0.00000 2.70245 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R4 2.07809 0.00000 0.00000 0.00000 0.00000 2.07809 R5 2.58766 0.00000 0.00000 -0.00000 -0.00000 2.58766 R6 2.65207 0.00000 0.00000 0.00000 0.00000 2.65207 R7 2.65224 0.00000 0.00000 -0.00000 -0.00000 2.65224 R8 2.64566 -0.00000 0.00000 -0.00000 -0.00000 2.64566 R9 2.05462 -0.00000 0.00000 -0.00000 -0.00000 2.05461 R10 2.64714 -0.00000 0.00000 0.00000 0.00000 2.64714 R11 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R12 2.87209 -0.00001 0.00000 -0.00001 -0.00001 2.87209 R13 2.65320 -0.00000 0.00000 -0.00000 -0.00000 2.65320 R14 2.86802 0.00000 0.00000 0.00003 0.00003 2.86804 R15 2.08129 0.00000 0.00000 0.00001 0.00001 2.08130 R16 2.75618 -0.00001 0.00000 -0.00004 -0.00004 2.75614 R17 2.75880 -0.00001 0.00000 -0.00004 -0.00004 2.75876 R18 2.07630 0.00000 0.00000 -0.00000 -0.00000 2.07629 R19 2.45524 -0.00000 0.00000 0.00002 0.00002 2.45526 R20 2.69065 0.00000 0.00000 0.00001 0.00001 2.69066 R21 2.69216 0.00000 0.00000 0.00000 0.00000 2.69217 R22 2.61619 -0.00000 0.00000 -0.00001 -0.00001 2.61618 R23 2.05652 0.00000 0.00000 -0.00000 -0.00000 2.05652 R24 2.66036 0.00000 0.00000 0.00001 0.00001 2.66037 R25 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 R26 2.66217 0.00000 0.00000 0.00001 0.00001 2.66217 R27 2.70337 -0.00000 0.00000 -0.00002 -0.00002 2.70335 R28 2.61347 -0.00000 0.00000 -0.00000 -0.00000 2.61347 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R31 2.35423 0.00000 0.00000 0.00001 0.00001 2.35424 R32 2.35425 0.00000 0.00000 0.00001 0.00001 2.35426 R33 3.93229 -0.00000 0.00000 -0.00001 -0.00001 3.93229 R34 2.63548 0.00000 0.00000 0.00000 0.00000 2.63548 R35 2.06189 0.00000 0.00000 -0.00000 -0.00000 2.06189 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82779 0.00000 0.00000 0.00000 0.00000 1.82779 R38 2.57158 0.00000 0.00000 -0.00003 -0.00003 2.57155 R39 1.82662 -0.00000 0.00000 -0.00000 -0.00000 1.82662 A1 1.84562 -0.00000 0.00000 -0.00000 -0.00000 1.84562 A2 1.93933 -0.00000 0.00000 -0.00000 -0.00000 1.93933 A3 1.93953 0.00000 0.00000 0.00000 0.00000 1.93954 A4 1.91201 0.00000 0.00000 0.00000 0.00000 1.91202 A5 1.91197 -0.00000 0.00000 -0.00000 -0.00000 1.91197 A6 1.91414 -0.00000 0.00000 -0.00000 -0.00000 1.91414 A7 2.06146 0.00000 0.00000 0.00000 0.00000 2.06146 A8 2.17219 -0.00000 0.00000 -0.00000 -0.00000 2.17219 A9 2.02523 0.00000 0.00000 0.00000 0.00000 2.02523 A10 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A11 2.08659 0.00000 0.00000 0.00000 0.00000 2.08659 A12 2.11514 -0.00000 0.00000 -0.00000 -0.00000 2.11514 A13 2.08146 -0.00000 0.00000 0.00000 0.00000 2.08146 A14 2.12429 -0.00000 0.00000 -0.00000 -0.00000 2.12429 A15 2.06971 0.00000 0.00000 0.00001 0.00001 2.06973 A16 2.08915 -0.00000 0.00000 -0.00001 -0.00001 2.08914 A17 2.11918 -0.00001 0.00000 -0.00002 -0.00002 2.11916 A18 2.05583 0.00000 0.00000 0.00001 0.00001 2.05583 A19 2.10817 0.00000 0.00000 0.00002 0.00002 2.10819 A20 1.96512 -0.00001 0.00000 -0.00008 -0.00008 1.96505 A21 1.87396 0.00000 0.00000 0.00000 0.00000 1.87396 A22 1.93009 0.00001 0.00000 0.00004 0.00004 1.93013 A23 1.91303 0.00000 0.00000 0.00000 0.00000 1.91303 A24 1.89598 -0.00000 0.00000 0.00003 0.00003 1.89601 A25 2.06717 -0.00000 0.00000 -0.00000 -0.00000 2.06716 A26 1.93676 0.00000 0.00000 0.00003 0.00003 1.93679 A27 1.85511 -0.00001 0.00000 -0.00012 -0.00012 1.85498 A28 1.94239 -0.00000 0.00000 0.00005 0.00005 1.94244 A29 1.83967 0.00001 0.00000 0.00005 0.00005 1.83972 A30 1.79713 -0.00000 0.00000 -0.00002 -0.00002 1.79711 A31 2.15369 -0.00000 0.00000 -0.00003 -0.00003 2.15365 A32 2.09148 0.00000 0.00000 0.00003 0.00003 2.09151 A33 2.03528 0.00000 0.00000 0.00000 0.00000 2.03529 A34 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A35 2.08994 -0.00000 0.00000 -0.00001 -0.00001 2.08992 A36 2.06589 0.00000 0.00000 0.00002 0.00002 2.06591 A37 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A38 2.10807 0.00000 0.00000 0.00000 0.00000 2.10808 A39 2.08642 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A40 2.09854 -0.00000 0.00000 -0.00000 -0.00000 2.09854 A41 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A42 2.09263 0.00000 0.00000 0.00001 0.00001 2.09263 A43 2.08263 0.00000 0.00000 0.00001 0.00001 2.08263 A44 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A45 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A46 2.13389 -0.00000 0.00000 -0.00001 -0.00001 2.13388 A47 2.07239 0.00000 0.00000 0.00000 0.00000 2.07239 A48 2.07690 0.00000 0.00000 0.00001 0.00001 2.07691 A49 2.07789 0.00000 0.00000 0.00001 0.00001 2.07789 A50 2.07838 -0.00000 0.00000 0.00000 0.00000 2.07838 A51 2.12692 -0.00000 0.00000 -0.00001 -0.00001 2.12691 A52 2.11965 -0.00000 0.00000 -0.00000 -0.00000 2.11965 A53 2.08661 0.00000 0.00000 -0.00000 -0.00000 2.08661 A54 2.07692 0.00000 0.00000 0.00000 0.00000 2.07693 A55 2.09423 -0.00000 0.00000 -0.00000 -0.00000 2.09422 A56 2.07850 0.00000 0.00000 0.00000 0.00000 2.07850 A57 2.11044 0.00000 0.00000 0.00000 0.00000 2.11044 A58 1.88348 -0.00000 0.00000 -0.00001 -0.00001 1.88347 A59 1.62470 -0.00000 0.00000 -0.00003 -0.00003 1.62468 A60 1.81723 -0.00001 0.00000 -0.00017 -0.00017 1.81706 A61 3.14688 -0.00002 0.00000 -0.00024 -0.00024 3.14664 A62 3.12577 -0.00000 0.00000 0.00005 0.00005 3.12582 D1 -3.14030 -0.00000 0.00000 -0.00006 -0.00006 -3.14036 D2 -1.06704 -0.00000 0.00000 -0.00006 -0.00006 -1.06710 D3 1.06956 -0.00000 0.00000 -0.00006 -0.00006 1.06950 D4 0.00107 0.00000 0.00000 0.00008 0.00008 0.00115 D5 3.13704 0.00000 0.00000 0.00006 0.00006 3.13710 D6 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D7 -0.00012 -0.00000 0.00000 -0.00000 -0.00000 -0.00012 D8 0.00551 0.00000 0.00000 0.00001 0.00001 0.00552 D9 -3.13590 0.00000 0.00000 0.00002 0.00002 -3.13588 D10 -3.13812 0.00000 0.00000 0.00000 0.00000 -3.13811 D11 -0.00299 0.00000 0.00000 0.00000 0.00000 -0.00298 D12 -0.00185 -0.00000 0.00000 -0.00001 -0.00001 -0.00187 D13 3.13327 -0.00000 0.00000 -0.00001 -0.00001 3.13326 D14 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00194 D15 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13519 D16 3.13948 -0.00000 0.00000 -0.00001 -0.00001 3.13947 D17 0.00622 -0.00000 0.00000 -0.00000 -0.00000 0.00622 D18 3.13750 -0.00000 0.00000 -0.00005 -0.00005 3.13745 D19 -0.00521 -0.00000 0.00000 -0.00001 -0.00001 -0.00522 D20 -0.01252 -0.00000 0.00000 -0.00006 -0.00006 -0.01258 D21 3.12796 -0.00000 0.00000 -0.00002 -0.00002 3.12794 D22 -1.16464 0.00000 0.00000 -0.00018 -0.00018 -1.16482 D23 3.01138 0.00000 0.00000 -0.00013 -0.00013 3.01125 D24 0.95998 -0.00000 0.00000 -0.00017 -0.00017 0.95981 D25 1.97811 0.00000 0.00000 -0.00023 -0.00023 1.97788 D26 -0.12906 0.00000 0.00000 -0.00018 -0.00018 -0.12924 D27 -2.18046 -0.00000 0.00000 -0.00022 -0.00022 -2.18068 D28 0.00896 0.00000 0.00000 0.00001 0.00001 0.00898 D29 -3.13163 0.00000 0.00000 0.00001 0.00001 -3.13161 D30 -3.13374 0.00000 0.00000 0.00006 0.00006 -3.13368 D31 0.00886 0.00000 0.00000 0.00006 0.00006 0.00891 D32 -3.07691 -0.00000 0.00000 -0.00068 -0.00068 -3.07759 D33 0.92818 -0.00000 0.00000 -0.00079 -0.00079 0.92740 D34 -1.01342 0.00000 0.00000 -0.00071 -0.00071 -1.01413 D35 -0.99230 -0.00001 0.00000 -0.00073 -0.00073 -0.99303 D36 3.01280 -0.00000 0.00000 -0.00084 -0.00084 3.01196 D37 1.07120 -0.00000 0.00000 -0.00076 -0.00076 1.07044 D38 1.06242 -0.00001 0.00000 -0.00070 -0.00070 1.06172 D39 -1.21567 -0.00000 0.00000 -0.00080 -0.00080 -1.21648 D40 3.12592 -0.00000 0.00000 -0.00073 -0.00073 3.12519 D41 0.93254 0.00000 0.00000 0.00006 0.00006 0.93260 D42 3.09739 -0.00000 0.00000 0.00001 0.00001 3.09740 D43 0.50838 -0.00000 0.00000 -0.00010 -0.00010 0.50829 D44 -2.71535 -0.00000 0.00000 -0.00009 -0.00009 -2.71543 D45 2.78392 -0.00000 0.00000 0.00000 0.00000 2.78392 D46 -0.43981 -0.00000 0.00000 0.00001 0.00001 -0.43980 D47 -1.56320 0.00000 0.00000 0.00002 0.00002 -1.56318 D48 1.49625 0.00000 0.00000 0.00004 0.00004 1.49629 D49 0.60179 -0.00000 0.00000 0.00119 0.00119 0.60298 D50 2.81302 -0.00000 0.00000 0.00116 0.00116 2.81419 D51 -1.43626 0.00000 0.00000 0.00126 0.00126 -1.43499 D52 3.05748 0.00000 0.00000 0.00000 0.00000 3.05748 D53 -0.08904 0.00000 0.00000 -0.00001 -0.00001 -0.08905 D54 -0.00442 -0.00000 0.00000 -0.00001 -0.00001 -0.00444 D55 3.13224 -0.00000 0.00000 -0.00002 -0.00002 3.13222 D56 -3.06112 -0.00000 0.00000 0.00000 0.00000 -3.06112 D57 0.08339 -0.00000 0.00000 -0.00001 -0.00001 0.08338 D58 0.00378 0.00000 0.00000 0.00001 0.00001 0.00380 D59 -3.13489 0.00000 0.00000 -0.00000 -0.00000 -3.13489 D60 0.00232 0.00000 0.00000 0.00001 0.00001 0.00233 D61 3.13786 -0.00000 0.00000 0.00000 0.00000 3.13786 D62 -3.13441 0.00000 0.00000 0.00002 0.00002 -3.13440 D63 0.00113 0.00000 0.00000 0.00001 0.00001 0.00113 D64 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00064 D65 3.13582 -0.00000 0.00000 0.00000 0.00000 3.13582 D66 -3.13498 0.00000 0.00000 0.00000 0.00000 -3.13497 D67 0.00021 0.00000 0.00000 0.00001 0.00001 0.00022 D68 -0.00127 0.00000 0.00000 0.00000 0.00000 -0.00127 D69 3.13443 -0.00000 0.00000 -0.00000 -0.00000 3.13443 D70 -3.13645 0.00000 0.00000 -0.00000 -0.00000 -3.13645 D71 -0.00075 -0.00000 0.00000 -0.00001 -0.00001 -0.00076 D72 -3.13925 -0.00000 0.00000 -0.00002 -0.00002 -3.13927 D73 0.00340 -0.00000 0.00000 -0.00002 -0.00002 0.00337 D74 -0.00404 -0.00000 0.00000 -0.00002 -0.00002 -0.00406 D75 3.13860 -0.00000 0.00000 -0.00002 -0.00002 3.13858 D76 -0.00104 -0.00000 0.00000 -0.00001 -0.00001 -0.00105 D77 3.13763 -0.00000 0.00000 0.00001 0.00001 3.13764 D78 -3.13667 -0.00000 0.00000 -0.00000 -0.00000 -3.13667 D79 0.00200 0.00000 0.00000 0.00001 0.00001 0.00201 D80 -2.11673 0.00000 0.00000 -0.00002 -0.00002 -2.11674 D81 -0.00555 0.00000 0.00000 0.00000 0.00000 -0.00555 D82 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D83 3.13505 -0.00000 0.00000 -0.00000 -0.00000 3.13505 D84 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00004 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003076 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-1.878381D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.967763 -1.055131 -0.687388 2 8 0 -6.256631 -0.383104 0.355577 3 6 0 -4.927504 -0.116447 0.162250 4 6 0 -4.209422 -0.456782 -0.994517 5 6 0 -2.850120 -0.133619 -1.083545 6 6 0 -2.180648 0.526545 -0.045158 7 6 0 -0.703470 0.869412 -0.146705 8 6 0 0.181547 -0.363460 -0.160595 9 6 0 1.629741 -0.179599 -0.172882 10 6 0 2.281684 0.946545 0.405107 11 6 0 3.661554 1.042814 0.462692 12 6 0 4.455090 0.006078 -0.064002 13 6 0 3.849671 -1.124077 -0.647804 14 6 0 2.469858 -1.204226 -0.696260 15 1 0 2.006841 -2.079778 -1.152753 16 1 0 4.470490 -1.916689 -1.057984 17 7 0 5.881334 0.104596 -0.013032 18 8 0 6.568972 -0.820428 -0.485822 19 8 0 6.400648 1.112210 0.503781 20 1 0 4.140625 1.912640 0.905063 21 1 0 1.688930 1.763255 0.812471 22 1 0 -0.137847 -1.068000 -0.940857 23 1 0 -0.450811 1.495993 0.723119 24 6 0 -2.920112 0.865440 1.099214 25 6 0 -4.273828 0.549196 1.210796 26 1 0 -4.839875 0.817251 2.102749 27 1 0 -2.429583 1.388560 1.921551 28 1 0 -2.309071 -0.399916 -1.991638 29 1 0 -4.689656 -0.967858 -1.825360 30 1 0 -7.994524 -1.161608 -0.325696 31 1 0 -6.963655 -0.463669 -1.614507 32 1 0 -6.540843 -2.049891 -0.880998 33 8 0 -0.439019 1.646492 -1.352274 34 1 0 -1.036109 2.407414 -1.352714 35 1 0 -0.075219 -1.008598 0.937569 36 8 0 -0.334859 -1.702787 2.078829 37 1 0 -1.277894 -1.557631 2.233553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430072 0.000000 3 C 2.401181 1.369328 0.000000 4 C 2.839154 2.453415 1.403417 0.000000 5 C 4.238055 3.706431 2.422359 1.400022 0.000000 6 C 5.082384 4.195436 2.828723 2.446250 1.400806 7 C 6.575528 5.714777 4.348543 3.843081 2.547910 8 C 7.201982 6.458866 5.125197 4.470429 3.177368 9 C 8.657272 7.906677 6.566107 5.903197 4.571715 10 C 9.526412 8.641368 7.291181 6.786953 5.451446 11 C 10.895249 10.020734 8.672143 8.143986 6.795347 12 C 11.488966 10.726997 9.386120 8.726617 7.377335 13 C 10.817727 10.182984 8.871883 8.094101 6.786611 14 C 9.438803 8.827922 7.526039 6.727585 5.440437 15 H 9.044887 8.569640 7.325915 6.426591 5.232819 16 H 11.476639 10.927998 9.646353 8.802057 7.534675 17 N 12.918941 12.153350 10.812518 10.153906 8.800059 18 O 13.540270 12.860610 11.536228 10.796517 9.462996 19 O 13.595244 12.746161 11.399704 10.829599 9.468284 20 H 11.607749 10.661862 9.322012 8.885147 7.550646 21 H 9.226658 8.243030 6.908926 6.556243 5.272190 22 H 6.834630 6.292006 5.006307 4.117546 2.872256 23 H 7.139217 6.113397 4.791170 4.570641 3.417068 24 C 4.823279 3.639260 2.423143 2.791827 2.401552 25 C 3.665277 2.352039 1.403503 2.424777 2.785171 26 H 3.977259 2.549639 2.155228 3.407886 3.875016 27 H 5.776960 4.498595 3.405847 3.882856 3.394773 28 H 4.881986 4.592704 3.402319 2.146815 1.090083 29 H 2.548012 2.748424 2.175331 1.087255 2.151775 30 H 1.093798 2.022492 3.276746 3.907825 5.300564 31 H 1.099725 2.094662 2.724581 2.823161 4.160772 32 H 1.099679 2.094773 2.725699 2.826023 4.163479 33 O 7.096854 6.393796 5.054526 4.332169 3.009057 34 H 6.900463 6.161095 4.879338 4.289736 3.133678 35 H 7.081653 6.240177 4.994168 4.596638 3.542678 36 O 7.215735 6.307023 5.223231 5.100021 4.334678 37 H 6.415529 5.449232 4.436999 4.497350 3.937366 6 7 8 9 10 6 C 0.000000 7 C 1.519843 0.000000 8 C 2.526935 1.517703 0.000000 9 C 3.877373 2.558317 1.459871 0.000000 10 C 4.504614 3.036708 2.539037 1.423834 0.000000 11 C 5.886915 4.410767 3.804805 2.454896 1.384422 12 C 6.656144 5.230958 4.290578 2.833536 2.414173 13 C 6.281122 4.995618 3.777704 2.458796 2.802620 14 C 5.004668 3.830404 2.496035 1.424633 2.423682 15 H 5.055170 4.129848 2.694777 2.170952 3.414835 16 H 7.157712 5.946650 4.648963 3.445394 3.889680 17 N 8.073080 6.630419 5.720876 4.264078 3.720376 18 O 8.863655 7.473887 6.412004 4.990451 4.721947 19 O 8.618757 7.137967 6.426213 4.988807 4.123475 20 H 6.540846 5.065550 4.689409 3.441506 2.153823 21 H 4.151941 2.728104 2.782441 2.179245 1.088264 22 H 2.741876 2.168911 1.098726 2.122124 3.424054 23 H 2.126597 1.101378 2.153693 2.817646 2.805273 24 C 1.404010 2.542800 3.566175 4.838543 5.248528 25 C 2.441175 3.833119 4.750160 6.107195 6.616779 26 H 3.430671 4.708780 5.633070 6.930234 7.322248 27 H 2.161709 2.743477 3.771327 4.829481 4.969006 28 H 2.159539 2.755527 3.091477 4.344037 5.350924 29 H 3.420158 4.699268 5.183180 6.579272 7.565680 30 H 6.060504 7.570769 8.216594 9.675441 10.515647 31 H 5.130354 6.566693 7.292312 8.718110 9.567855 32 H 5.133026 6.567833 6.968038 8.411770 9.405833 33 O 2.448694 1.458487 2.417666 3.000891 3.313690 34 H 2.560730 1.982563 3.252934 3.897615 4.028874 35 H 2.784825 2.257714 1.299267 2.197096 3.108230 36 O 3.590011 3.421269 2.659979 3.354095 4.082475 37 H 3.217341 3.447627 3.047615 4.017991 4.720669 11 12 13 14 15 11 C 0.000000 12 C 1.407809 0.000000 13 C 2.442132 1.408761 0.000000 14 C 2.795085 2.409508 1.382989 0.000000 15 H 3.885656 3.395600 2.136437 1.090579 0.000000 16 H 3.424251 2.164549 1.087151 2.154292 2.470859 17 N 2.456418 1.430551 2.457687 3.717255 4.591531 18 O 3.581122 2.308581 2.740992 4.122417 4.779519 19 O 2.740281 2.308918 3.582542 4.717742 5.677890 20 H 1.087105 2.161701 3.423112 3.882080 4.972629 21 H 2.128996 3.392272 3.890744 3.419365 4.328057 22 H 4.567377 4.797665 3.998666 2.622691 2.380815 23 H 4.145448 5.187222 5.219037 4.223284 4.727059 24 C 6.614752 7.515662 7.269128 6.046406 6.166079 25 C 7.985838 8.838217 8.499734 7.224171 7.207265 26 H 8.661118 9.578579 9.318933 8.084121 8.115947 27 H 6.272939 7.297424 7.234913 6.130252 6.415806 28 H 6.614649 7.045175 6.345109 5.016282 4.706672 29 H 8.889358 9.363616 8.621552 7.251853 6.821425 30 H 11.888868 12.506992 11.848634 10.471027 10.077418 31 H 10.930659 11.533102 10.876520 9.506985 9.126600 32 H 10.745196 11.216284 10.434285 9.052183 8.552055 33 O 4.524735 5.320047 5.154144 4.125350 4.461741 34 H 5.217842 6.130290 6.069529 5.076089 5.425350 35 H 4.289204 4.749359 4.234561 3.030690 3.138765 36 O 5.110923 5.518655 5.027895 3.976948 4.008591 37 H 5.856314 6.371111 5.897637 4.770152 4.746493 16 17 18 19 20 16 H 0.000000 17 N 2.677312 0.000000 18 O 2.435731 1.245811 0.000000 19 O 3.916485 1.245821 2.177783 0.000000 20 H 4.315799 2.672450 3.911661 2.430930 0.000000 21 H 4.977717 4.583542 5.672371 4.766491 2.457986 22 H 4.687298 6.202127 6.726795 7.042174 5.531451 23 H 6.248034 6.524873 7.490308 6.865704 4.613890 24 C 8.186253 8.904012 9.767150 9.343019 7.140611 25 C 9.364349 10.238298 11.059869 10.712669 8.529681 26 H 10.205271 10.951198 11.812895 11.357511 9.125991 27 H 8.210561 8.629167 9.573352 8.947593 6.668998 28 H 7.009619 8.441099 9.014653 9.185470 7.438909 29 H 9.241072 10.778707 11.338995 11.521563 9.681236 30 H 12.509314 13.937017 14.568372 14.597234 12.578855 31 H 11.539525 12.956905 13.584300 13.622596 11.631857 32 H 11.013560 12.637471 13.173269 13.393980 11.531930 33 O 6.073396 6.642129 7.479865 7.107140 5.112684 34 H 7.007665 7.412742 8.307090 7.773640 5.669297 35 H 5.046814 6.133789 6.797553 6.828093 5.129135 36 O 5.742536 6.803203 7.417471 7.468068 5.871881 37 H 6.633782 7.685356 8.337373 8.311449 6.570237 21 22 23 24 25 21 H 0.000000 22 H 3.798326 0.000000 23 H 2.158218 3.072592 0.000000 24 C 4.704420 3.954881 2.576139 0.000000 25 C 6.098122 4.934701 3.968590 1.394635 0.000000 26 H 6.721982 5.909888 4.650586 2.166771 1.089882 27 H 4.281659 4.413629 2.315884 1.091106 2.147311 28 H 5.341007 2.502937 3.797040 3.395271 3.875135 29 H 7.423172 4.638032 5.525677 3.878840 3.419445 30 H 10.179368 7.881278 8.066626 5.647030 4.373927 31 H 9.258328 6.885541 7.191794 5.047876 4.030311 32 H 9.226976 6.478121 7.227376 5.052731 4.033635 33 O 3.037749 2.761963 2.080876 3.574305 4.741218 34 H 3.539605 3.613171 2.341441 3.455300 4.528508 35 H 3.288015 1.880408 2.541660 3.410508 4.486612 36 O 4.208661 3.091969 3.476145 3.773456 4.619565 37 H 4.674378 3.408274 3.505724 3.139249 3.802679 26 27 28 29 30 26 H 0.000000 27 H 2.483694 0.000000 28 H 4.964924 4.304210 0.000000 29 H 4.317316 4.969907 2.453037 0.000000 30 H 4.445789 6.520893 5.973266 3.634374 0.000000 31 H 4.468690 6.040883 4.670272 2.338747 1.791883 32 H 4.473985 6.048114 4.675877 2.342970 1.791813 33 O 5.656179 3.840157 2.844938 5.012639 8.125573 34 H 5.379357 3.701438 3.147977 4.996425 7.887472 35 H 5.233862 3.501088 3.733744 5.378519 8.020887 36 O 5.162009 3.737517 4.707833 5.894665 8.046433 37 H 4.283093 3.178644 4.500653 5.335047 7.198590 31 32 33 34 35 31 H 0.000000 32 H 1.798028 0.000000 33 O 6.862392 7.149658 0.000000 34 H 6.591468 7.098745 0.967222 0.000000 35 H 7.366179 6.796747 3.524945 4.223487 0.000000 36 O 7.688764 6.884425 4.795934 5.400092 1.360803 37 H 6.952136 6.135257 4.881422 5.351762 1.851335 36 37 36 O 0.000000 37 H 0.966605 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988942 -0.962197 -0.503510 2 8 0 -6.259196 -0.122011 0.394635 3 6 0 -4.923284 0.066414 0.160335 4 6 0 -4.215249 -0.508998 -0.906045 5 6 0 -2.847581 -0.245937 -1.048679 6 6 0 -2.159808 0.582863 -0.152958 7 6 0 -0.673770 0.859652 -0.311073 8 6 0 0.176901 -0.376510 -0.083730 9 6 0 1.629612 -0.237789 -0.123878 10 6 0 2.312561 0.960250 0.230502 11 6 0 3.694580 1.028306 0.275396 12 6 0 4.459043 -0.111394 -0.038620 13 6 0 3.822488 -1.315746 -0.397704 14 6 0 2.440973 -1.366238 -0.436732 15 1 0 1.953830 -2.300243 -0.719024 16 1 0 4.421071 -2.188902 -0.645077 17 7 0 5.887479 -0.043660 -0.000418 18 8 0 6.549184 -1.060547 -0.283496 19 8 0 6.434559 1.029953 0.316009 20 1 0 4.197607 1.953547 0.545007 21 1 0 1.742695 1.855745 0.470626 22 1 0 -0.162064 -1.208793 -0.715873 23 1 0 -0.403634 1.634459 0.423594 24 6 0 -2.889262 1.155062 0.901428 25 6 0 -4.251147 0.902967 1.064897 26 1 0 -4.809288 1.352511 1.886013 27 1 0 -2.384216 1.812801 1.610527 28 1 0 -2.314387 -0.696176 -1.886097 29 1 0 -4.709675 -1.156832 -1.625751 30 1 0 -8.018128 -0.969366 -0.133212 31 1 0 -6.968831 -0.560034 -1.526864 32 1 0 -6.589686 -1.986833 -0.500512 33 8 0 -0.388389 1.383398 -1.642025 34 1 0 -0.964264 2.146001 -1.791438 35 1 0 -0.097194 -0.791642 1.116533 36 8 0 -0.375501 -1.246544 2.368489 37 1 0 -1.314122 -1.048854 2.487798 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0585275 0.0961455 0.0954838 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4012983475 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000139 0.000005 0.000002 Ang= 0.02 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= 25404300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1401. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2795 2583. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1401. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2552 2414. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869038 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0062 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 0.000000286 -0.000000844 -0.000001569 2 8 -0.000000304 -0.000000470 -0.000001279 3 6 0.000000420 -0.000001727 0.000000090 4 6 0.000000234 0.000001008 -0.000000953 5 6 -0.000000127 0.000001853 -0.000000782 6 6 0.000000434 -0.000001971 0.000002184 7 6 -0.000001886 0.000002920 0.000000940 8 6 0.000002426 -0.000001936 0.000001120 9 6 -0.000002856 -0.000000430 -0.000002932 10 6 0.000000181 0.000000698 0.000001011 11 6 -0.000000705 -0.000000350 0.000002473 12 6 0.000000925 0.000001105 0.000000124 13 6 -0.000000052 0.000001867 -0.000001703 14 6 0.000000382 0.000001244 -0.000001208 15 1 0.000000321 0.000002354 -0.000003288 16 1 0.000000303 0.000002699 -0.000002945 17 7 -0.000001000 0.000001134 0.000000736 18 8 0.000000751 0.000001657 -0.000000758 19 8 -0.000000518 0.000000658 0.000001756 20 1 -0.000000298 -0.000000745 0.000003413 21 1 -0.000000556 -0.000000925 0.000003151 22 1 -0.000000339 0.000001342 -0.000001389 23 1 -0.000000764 -0.000000312 0.000002491 24 6 0.000000970 -0.000003415 0.000001332 25 6 -0.000000410 -0.000003032 0.000001064 26 1 -0.000000276 -0.000004340 0.000001464 27 1 -0.000000444 -0.000002873 0.000002055 28 1 0.000000573 0.000002807 -0.000000921 29 1 0.000000281 0.000002558 -0.000001399 30 1 0.000000265 -0.000001012 -0.000001973 31 1 -0.000000018 0.000001615 -0.000000931 32 1 0.000000357 0.000000274 -0.000003748 33 8 0.000000285 0.000000259 0.000004819 34 1 -0.000000191 0.000002796 0.000004730 35 1 0.000002093 -0.000001281 -0.000001814 36 8 -0.000001036 -0.000001772 -0.000000204 37 1 0.000000295 -0.000003415 -0.000005158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005158 RMS 0.000001815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007235 RMS 0.000001159 Search for a saddle point. Step number 118 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 104 105 106 107 109 110 111 113 114 115 116 117 118 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05998 0.00039 0.00164 0.00294 0.00400 Eigenvalues --- 0.00483 0.00534 0.00675 0.01363 0.01489 Eigenvalues --- 0.01622 0.01706 0.01764 0.01800 0.01845 Eigenvalues --- 0.01998 0.02037 0.02103 0.02154 0.02165 Eigenvalues --- 0.02305 0.02394 0.02427 0.02523 0.02738 Eigenvalues --- 0.02799 0.02808 0.02864 0.03216 0.04118 Eigenvalues --- 0.04499 0.04990 0.05513 0.06258 0.06519 Eigenvalues --- 0.07664 0.07788 0.08309 0.08406 0.09493 Eigenvalues --- 0.10785 0.10797 0.11082 0.11347 0.11397 Eigenvalues --- 0.11739 0.11751 0.12311 0.12454 0.12554 Eigenvalues --- 0.12752 0.15307 0.16095 0.17122 0.17316 Eigenvalues --- 0.17820 0.18084 0.18194 0.18419 0.18853 Eigenvalues --- 0.19433 0.19815 0.20942 0.21760 0.21889 Eigenvalues --- 0.22149 0.24248 0.25588 0.27986 0.29323 Eigenvalues --- 0.32074 0.32685 0.33007 0.33156 0.33931 Eigenvalues --- 0.34100 0.34292 0.34549 0.35491 0.35681 Eigenvalues --- 0.35739 0.35854 0.36105 0.36483 0.36530 Eigenvalues --- 0.36713 0.36785 0.37437 0.39411 0.40371 Eigenvalues --- 0.41161 0.41959 0.44206 0.44868 0.45224 Eigenvalues --- 0.45900 0.46428 0.49083 0.49887 0.50193 Eigenvalues --- 0.51798 0.52326 0.52363 0.52583 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 0.81897 -0.52594 0.05777 0.05721 0.05419 D39 D46 D35 D36 R17 1 0.05283 -0.05196 -0.05158 0.05135 0.05018 RFO step: Lambda0=2.925066439D-12 Lambda=-2.13398540D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087313 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70245 0.00000 0.00000 0.00000 0.00000 2.70245 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R4 2.07809 0.00000 0.00000 -0.00000 -0.00000 2.07809 R5 2.58766 0.00000 0.00000 0.00000 0.00000 2.58766 R6 2.65207 -0.00000 0.00000 -0.00000 -0.00000 2.65207 R7 2.65224 0.00000 0.00000 0.00000 0.00000 2.65224 R8 2.64566 -0.00000 0.00000 0.00000 0.00000 2.64566 R9 2.05461 -0.00000 0.00000 -0.00000 -0.00000 2.05461 R10 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64714 R11 2.05996 0.00000 0.00000 0.00000 0.00000 2.05996 R12 2.87209 -0.00000 0.00000 0.00000 0.00000 2.87209 R13 2.65320 -0.00000 0.00000 -0.00000 -0.00000 2.65319 R14 2.86804 0.00000 0.00000 0.00003 0.00003 2.86807 R15 2.08130 0.00000 0.00000 0.00001 0.00001 2.08131 R16 2.75614 -0.00000 0.00000 -0.00003 -0.00003 2.75611 R17 2.75876 -0.00000 0.00000 -0.00003 -0.00003 2.75873 R18 2.07629 0.00000 0.00000 -0.00000 -0.00000 2.07629 R19 2.45526 -0.00000 0.00000 -0.00000 -0.00000 2.45526 R20 2.69066 0.00000 0.00000 0.00001 0.00001 2.69066 R21 2.69217 0.00000 0.00000 -0.00000 -0.00000 2.69217 R22 2.61618 -0.00000 0.00000 -0.00001 -0.00001 2.61617 R23 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R24 2.66037 0.00000 0.00000 0.00001 0.00001 2.66038 R25 2.05433 -0.00000 0.00000 0.00000 0.00000 2.05433 R26 2.66217 0.00000 0.00000 0.00000 0.00000 2.66217 R27 2.70335 -0.00000 0.00000 -0.00001 -0.00001 2.70334 R28 2.61347 0.00000 0.00000 -0.00000 -0.00000 2.61347 R29 2.05442 -0.00000 0.00000 -0.00000 -0.00000 2.05442 R30 2.06090 0.00000 0.00000 0.00000 0.00000 2.06090 R31 2.35424 0.00000 0.00000 0.00000 0.00000 2.35425 R32 2.35426 -0.00000 0.00000 0.00000 0.00000 2.35426 R33 3.93229 -0.00000 0.00000 -0.00003 -0.00003 3.93226 R34 2.63548 0.00000 0.00000 0.00000 0.00000 2.63548 R35 2.06189 0.00000 0.00000 -0.00000 -0.00000 2.06189 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82779 0.00000 0.00000 0.00000 0.00000 1.82779 R38 2.57155 -0.00000 0.00000 -0.00001 -0.00001 2.57154 R39 1.82662 -0.00000 0.00000 -0.00000 -0.00000 1.82662 A1 1.84562 -0.00000 0.00000 0.00000 0.00000 1.84562 A2 1.93933 -0.00000 0.00000 -0.00000 -0.00000 1.93932 A3 1.93954 0.00000 0.00000 0.00001 0.00001 1.93954 A4 1.91202 -0.00000 0.00000 0.00000 0.00000 1.91202 A5 1.91197 -0.00000 0.00000 -0.00000 -0.00000 1.91197 A6 1.91414 -0.00000 0.00000 -0.00000 -0.00000 1.91414 A7 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A8 2.17219 -0.00000 0.00000 -0.00000 -0.00000 2.17219 A9 2.02523 0.00000 0.00000 0.00000 0.00000 2.02523 A10 2.08575 0.00000 0.00000 0.00000 0.00000 2.08575 A11 2.08659 -0.00000 0.00000 -0.00000 -0.00000 2.08658 A12 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A13 2.08146 0.00000 0.00000 0.00000 0.00000 2.08146 A14 2.12429 -0.00000 0.00000 0.00000 0.00000 2.12429 A15 2.06973 0.00000 0.00000 0.00002 0.00002 2.06974 A16 2.08914 -0.00000 0.00000 -0.00002 -0.00002 2.08912 A17 2.11916 -0.00000 0.00000 -0.00005 -0.00005 2.11912 A18 2.05583 0.00000 0.00000 0.00001 0.00001 2.05584 A19 2.10819 0.00000 0.00000 0.00004 0.00004 2.10823 A20 1.96505 -0.00000 0.00000 -0.00009 -0.00009 1.96496 A21 1.87396 0.00000 0.00000 0.00004 0.00004 1.87400 A22 1.93013 0.00000 0.00000 0.00001 0.00001 1.93014 A23 1.91303 0.00000 0.00000 -0.00000 -0.00000 1.91303 A24 1.89601 0.00000 0.00000 0.00004 0.00004 1.89605 A25 2.06716 0.00000 0.00000 0.00002 0.00002 2.06719 A26 1.93679 0.00000 0.00000 0.00002 0.00002 1.93681 A27 1.85498 -0.00001 0.00000 -0.00021 -0.00021 1.85477 A28 1.94244 -0.00000 0.00000 0.00003 0.00003 1.94248 A29 1.83972 0.00000 0.00000 -0.00001 -0.00001 1.83971 A30 1.79711 0.00000 0.00000 0.00014 0.00014 1.79725 A31 2.15365 -0.00000 0.00000 -0.00003 -0.00003 2.15363 A32 2.09151 0.00000 0.00000 0.00002 0.00002 2.09153 A33 2.03529 0.00000 0.00000 0.00000 0.00000 2.03529 A34 2.12734 -0.00000 0.00000 -0.00000 -0.00000 2.12734 A35 2.08992 -0.00000 0.00000 -0.00001 -0.00001 2.08991 A36 2.06591 0.00000 0.00000 0.00001 0.00001 2.06592 A37 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A38 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A39 2.08641 -0.00000 0.00000 -0.00000 -0.00000 2.08641 A40 2.09854 -0.00000 0.00000 -0.00000 -0.00000 2.09854 A41 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A42 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A43 2.08263 -0.00000 0.00000 0.00000 0.00000 2.08263 A44 2.08959 0.00000 0.00000 -0.00000 -0.00000 2.08959 A45 2.11095 -0.00000 0.00000 -0.00000 -0.00000 2.11095 A46 2.13388 -0.00000 0.00000 -0.00000 -0.00000 2.13388 A47 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A48 2.07691 0.00000 0.00000 0.00000 0.00000 2.07691 A49 2.07789 0.00000 0.00000 0.00000 0.00000 2.07790 A50 2.07838 -0.00000 0.00000 0.00000 0.00000 2.07838 A51 2.12691 -0.00000 0.00000 -0.00000 -0.00000 2.12690 A52 2.11965 -0.00000 0.00000 -0.00001 -0.00001 2.11964 A53 2.08661 0.00000 0.00000 0.00000 0.00000 2.08662 A54 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A55 2.09422 -0.00000 0.00000 0.00000 0.00000 2.09423 A56 2.07850 0.00000 0.00000 -0.00000 -0.00000 2.07850 A57 2.11044 0.00000 0.00000 -0.00000 -0.00000 2.11044 A58 1.88347 -0.00000 0.00000 -0.00001 -0.00001 1.88345 A59 1.62468 -0.00000 0.00000 -0.00008 -0.00008 1.62460 A60 1.81706 -0.00000 0.00000 -0.00017 -0.00017 1.81689 A61 3.14664 -0.00001 0.00000 -0.00012 -0.00012 3.14653 A62 3.12582 0.00001 0.00000 0.00039 0.00039 3.12621 D1 -3.14036 -0.00000 0.00000 -0.00010 -0.00010 -3.14047 D2 -1.06710 -0.00000 0.00000 -0.00011 -0.00011 -1.06720 D3 1.06950 -0.00000 0.00000 -0.00011 -0.00011 1.06940 D4 0.00115 0.00000 0.00000 0.00005 0.00005 0.00120 D5 3.13710 -0.00000 0.00000 0.00003 0.00003 3.13713 D6 3.14129 -0.00000 0.00000 -0.00001 -0.00001 3.14128 D7 -0.00012 -0.00000 0.00000 0.00001 0.00001 -0.00011 D8 0.00552 0.00000 0.00000 0.00001 0.00001 0.00553 D9 -3.13588 0.00000 0.00000 0.00003 0.00003 -3.13585 D10 -3.13811 0.00000 0.00000 0.00003 0.00003 -3.13808 D11 -0.00298 0.00000 0.00000 0.00002 0.00002 -0.00297 D12 -0.00187 0.00000 0.00000 0.00001 0.00001 -0.00185 D13 3.13326 -0.00000 0.00000 -0.00000 -0.00000 3.13326 D14 -0.00194 -0.00000 0.00000 -0.00002 -0.00002 -0.00196 D15 -3.13519 0.00000 0.00000 0.00000 0.00000 -3.13518 D16 3.13947 -0.00000 0.00000 -0.00004 -0.00004 3.13943 D17 0.00622 -0.00000 0.00000 -0.00002 -0.00002 0.00620 D18 3.13745 0.00000 0.00000 0.00000 0.00000 3.13745 D19 -0.00522 0.00000 0.00000 0.00001 0.00001 -0.00521 D20 -0.01258 0.00000 0.00000 -0.00002 -0.00002 -0.01260 D21 3.12794 -0.00000 0.00000 -0.00002 -0.00002 3.12792 D22 -1.16482 -0.00000 0.00000 -0.00059 -0.00059 -1.16541 D23 3.01125 -0.00000 0.00000 -0.00057 -0.00057 3.01068 D24 0.95981 -0.00000 0.00000 -0.00059 -0.00059 0.95922 D25 1.97788 -0.00000 0.00000 -0.00060 -0.00060 1.97728 D26 -0.12924 -0.00000 0.00000 -0.00057 -0.00057 -0.12982 D27 -2.18068 -0.00000 0.00000 -0.00060 -0.00060 -2.18128 D28 0.00898 0.00000 0.00000 0.00002 0.00002 0.00899 D29 -3.13161 0.00000 0.00000 0.00003 0.00003 -3.13158 D30 -3.13368 -0.00000 0.00000 0.00002 0.00002 -3.13366 D31 0.00891 0.00000 0.00000 0.00003 0.00003 0.00895 D32 -3.07759 -0.00000 0.00000 -0.00060 -0.00060 -3.07820 D33 0.92740 -0.00000 0.00000 -0.00070 -0.00070 0.92670 D34 -1.01413 -0.00000 0.00000 -0.00076 -0.00076 -1.01489 D35 -0.99303 -0.00000 0.00000 -0.00060 -0.00060 -0.99363 D36 3.01196 -0.00000 0.00000 -0.00070 -0.00070 3.01126 D37 1.07044 -0.00000 0.00000 -0.00076 -0.00076 1.06968 D38 1.06172 -0.00000 0.00000 -0.00059 -0.00059 1.06113 D39 -1.21648 -0.00000 0.00000 -0.00068 -0.00068 -1.21716 D40 3.12519 -0.00000 0.00000 -0.00074 -0.00074 3.12444 D41 0.93260 0.00000 0.00000 0.00021 0.00021 0.93281 D42 3.09740 -0.00000 0.00000 0.00013 0.00013 3.09753 D43 0.50829 -0.00000 0.00000 0.00000 0.00000 0.50829 D44 -2.71543 -0.00000 0.00000 -0.00000 -0.00000 -2.71544 D45 2.78392 -0.00000 0.00000 0.00010 0.00010 2.78402 D46 -0.43980 -0.00000 0.00000 0.00009 0.00009 -0.43971 D47 -1.56318 0.00000 0.00000 0.00027 0.00027 -1.56291 D48 1.49629 0.00000 0.00000 0.00026 0.00026 1.49655 D49 0.60298 0.00000 0.00000 0.00248 0.00248 0.60547 D50 2.81419 0.00000 0.00000 0.00231 0.00231 2.81650 D51 -1.43499 0.00000 0.00000 0.00249 0.00249 -1.43251 D52 3.05748 0.00000 0.00000 -0.00002 -0.00002 3.05746 D53 -0.08905 0.00000 0.00000 0.00001 0.00001 -0.08904 D54 -0.00444 -0.00000 0.00000 -0.00002 -0.00002 -0.00445 D55 3.13222 -0.00000 0.00000 0.00001 0.00001 3.13224 D56 -3.06112 -0.00000 0.00000 0.00001 0.00001 -3.06110 D57 0.08338 0.00000 0.00000 0.00003 0.00003 0.08341 D58 0.00380 -0.00000 0.00000 0.00001 0.00001 0.00380 D59 -3.13489 0.00000 0.00000 0.00003 0.00003 -3.13487 D60 0.00233 0.00000 0.00000 0.00001 0.00001 0.00234 D61 3.13786 0.00000 0.00000 0.00002 0.00002 3.13788 D62 -3.13440 0.00000 0.00000 -0.00001 -0.00001 -3.13441 D63 0.00113 -0.00000 0.00000 -0.00000 -0.00000 0.00113 D64 0.00064 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D65 3.13582 -0.00000 0.00000 0.00001 0.00001 3.13583 D66 -3.13497 -0.00000 0.00000 -0.00001 -0.00001 -3.13498 D67 0.00022 -0.00000 0.00000 -0.00000 -0.00000 0.00021 D68 -0.00127 -0.00000 0.00000 -0.00000 -0.00000 -0.00127 D69 3.13443 -0.00000 0.00000 -0.00002 -0.00002 3.13441 D70 -3.13645 -0.00000 0.00000 -0.00002 -0.00002 -3.13647 D71 -0.00076 -0.00000 0.00000 -0.00003 -0.00003 -0.00079 D72 -3.13927 -0.00000 0.00000 -0.00019 -0.00019 -3.13946 D73 0.00337 -0.00000 0.00000 -0.00019 -0.00019 0.00319 D74 -0.00406 -0.00000 0.00000 -0.00018 -0.00018 -0.00424 D75 3.13858 -0.00000 0.00000 -0.00018 -0.00018 3.13841 D76 -0.00105 0.00000 0.00000 0.00000 0.00000 -0.00104 D77 3.13764 -0.00000 0.00000 -0.00002 -0.00002 3.13762 D78 -3.13667 0.00000 0.00000 0.00002 0.00002 -3.13665 D79 0.00201 -0.00000 0.00000 0.00000 0.00000 0.00202 D80 -2.11674 -0.00000 0.00000 -0.00012 -0.00012 -2.11687 D81 -0.00555 -0.00000 0.00000 -0.00003 -0.00003 -0.00558 D82 -3.14056 0.00000 0.00000 -0.00001 -0.00001 -3.14057 D83 3.13505 -0.00000 0.00000 -0.00004 -0.00004 3.13501 D84 0.00004 -0.00000 0.00000 -0.00002 -0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003925 0.001800 NO RMS Displacement 0.000873 0.001200 YES Predicted change in Energy=-1.066847D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.967654 -1.055101 -0.688303 2 8 0 -6.256653 -0.383584 0.355081 3 6 0 -4.927517 -0.116773 0.162019 4 6 0 -4.209328 -0.456430 -0.994878 5 6 0 -2.850032 -0.133158 -1.083611 6 6 0 -2.180682 0.526473 -0.044809 7 6 0 -0.703507 0.869435 -0.146104 8 6 0 0.181499 -0.363467 -0.159770 9 6 0 1.629681 -0.179666 -0.172573 10 6 0 2.281812 0.946700 0.404782 11 6 0 3.661698 1.042958 0.461943 12 6 0 4.455063 0.005996 -0.064571 13 6 0 3.849453 -1.124376 -0.647758 14 6 0 2.469624 -1.204518 -0.695788 15 1 0 2.006456 -2.080231 -1.151820 16 1 0 4.470138 -1.917153 -1.057821 17 7 0 5.881318 0.104494 -0.014031 18 8 0 6.568805 -0.820825 -0.486469 19 8 0 6.400804 1.112389 0.502067 20 1 0 4.140916 1.912939 0.903847 21 1 0 1.689180 1.763572 0.811999 22 1 0 -0.138183 -1.068374 -0.939580 23 1 0 -0.450997 1.496055 0.723739 24 6 0 -2.920252 0.864713 1.099685 25 6 0 -4.273957 0.548322 1.210988 26 1 0 -4.840091 0.815857 2.103042 27 1 0 -2.429823 1.387434 1.922336 28 1 0 -2.308883 -0.398913 -1.991804 29 1 0 -4.689477 -0.967043 -1.826054 30 1 0 -7.994420 -1.161905 -0.326724 31 1 0 -6.963569 -0.463106 -1.615084 32 1 0 -6.540610 -2.049699 -0.882465 33 8 0 -0.438880 1.646472 -1.351644 34 1 0 -1.035894 2.407454 -1.352124 35 1 0 -0.074979 -1.007869 0.938891 36 8 0 -0.334535 -1.700836 2.080906 37 1 0 -1.278005 -1.557097 2.234291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430073 0.000000 3 C 2.401181 1.369330 0.000000 4 C 2.839148 2.453413 1.403415 0.000000 5 C 4.238049 3.706428 2.422355 1.400022 0.000000 6 C 5.082378 4.195432 2.828718 2.446249 1.400804 7 C 6.575512 5.714776 4.348540 3.843060 2.547878 8 C 7.201951 6.458737 5.125080 4.470505 3.177532 9 C 8.657167 7.906596 6.566030 5.903119 4.571651 10 C 9.526525 8.641615 7.291388 6.786953 5.451352 11 C 10.895322 10.020984 8.672343 8.143926 6.795191 12 C 11.488839 10.727009 9.386118 8.726452 7.377142 13 C 10.817405 10.182722 8.871651 8.093861 6.786426 14 C 9.438464 8.827580 7.525737 6.727369 5.440309 15 H 9.044358 8.569033 7.325389 6.426300 5.232707 16 H 11.476183 10.927587 9.645998 8.801750 7.534467 17 N 12.918800 12.153387 10.812533 10.153711 8.799828 18 O 13.539991 12.860473 11.536102 10.796269 9.462767 19 O 13.595244 12.746401 11.399882 10.829447 9.468037 20 H 11.607952 10.662298 9.322366 8.885136 7.550488 21 H 9.226950 8.243501 6.909330 6.556341 5.272132 22 H 6.834105 6.291324 5.005675 4.117251 2.872194 23 H 7.139263 6.113476 4.791238 4.570655 3.417048 24 C 4.823283 3.639266 2.423148 2.791833 2.401554 25 C 3.665280 2.352044 1.403506 2.424778 2.785168 26 H 3.977263 2.549643 2.155229 3.407886 3.875012 27 H 5.776965 4.498602 3.405851 3.882861 3.394774 28 H 4.881993 4.592711 3.402323 2.146826 1.090084 29 H 2.548004 2.748420 2.175329 1.087254 2.151776 30 H 1.093798 2.022493 3.276747 3.907819 5.300559 31 H 1.099726 2.094660 2.724619 2.823215 4.160830 32 H 1.099678 2.094777 2.725660 2.825955 4.163406 33 O 7.096719 6.393788 5.054510 4.331946 3.008751 34 H 6.900415 6.161231 4.879454 4.289539 3.133354 35 H 7.082299 6.240485 4.994467 4.597433 3.543523 36 O 7.216909 6.307544 5.223683 5.101276 4.335840 37 H 6.416047 5.449357 4.437091 4.497961 3.937936 6 7 8 9 10 6 C 0.000000 7 C 1.519845 0.000000 8 C 2.526877 1.517719 0.000000 9 C 3.877348 2.558336 1.459855 0.000000 10 C 4.504729 3.036705 2.539010 1.423837 0.000000 11 C 5.887016 4.410765 3.804778 2.454895 1.384419 12 C 6.656154 5.230967 4.290560 2.833534 2.414173 13 C 6.281033 4.995637 3.777697 2.458793 2.802622 14 C 5.004543 3.830430 2.496036 1.424633 2.423688 15 H 5.054948 4.129879 2.694793 2.170952 3.414841 16 H 7.157577 5.946672 4.648963 3.445391 3.889682 17 N 8.073095 6.630423 5.720854 4.264071 3.720370 18 O 8.863622 7.473912 6.411988 4.990447 4.721946 19 O 8.618832 7.137954 6.426190 4.988803 4.123470 20 H 6.541012 5.065544 4.689380 3.441508 2.153822 21 H 4.152152 2.728075 2.782396 2.179242 1.088264 22 H 2.741524 2.168940 1.098724 2.122133 3.424063 23 H 2.126632 1.101381 2.153709 2.817914 2.805668 24 C 1.404008 2.542827 3.565882 4.838518 5.248913 25 C 2.441168 3.833134 4.749887 6.107139 6.617158 26 H 3.430665 4.708806 5.632716 6.930183 7.322753 27 H 2.161709 2.743525 3.770918 4.829495 4.969580 28 H 2.159528 2.755457 3.091861 4.343956 5.350587 29 H 3.420157 4.699238 5.183359 6.579189 7.565574 30 H 6.060499 7.570758 8.216510 9.675324 10.515811 31 H 5.130403 6.566730 7.292452 8.718092 9.567888 32 H 5.132962 6.567750 6.967957 8.411577 9.405878 33 O 2.448691 1.458472 2.417703 3.000656 3.313137 34 H 2.560801 1.982541 3.252961 3.897413 4.028362 35 H 2.784934 2.257550 1.299266 2.197075 3.108067 36 O 3.589963 3.420820 2.659977 3.354142 4.082170 37 H 3.217201 3.447373 3.047365 4.018078 4.721060 11 12 13 14 15 11 C 0.000000 12 C 1.407812 0.000000 13 C 2.442135 1.408762 0.000000 14 C 2.795090 2.409511 1.382988 0.000000 15 H 3.885661 3.395603 2.136439 1.090579 0.000000 16 H 3.424253 2.164549 1.087151 2.154291 2.470861 17 N 2.456416 1.430546 2.457684 3.717252 4.591529 18 O 3.581123 2.308579 2.740992 4.122417 4.779521 19 O 2.740279 2.308916 3.582542 4.717741 5.677891 20 H 1.087105 2.161702 3.423115 3.882085 4.972634 21 H 2.129002 3.392279 3.890747 3.419367 4.328056 22 H 4.567393 4.797689 3.998692 2.622714 2.380836 23 H 4.145853 5.187594 5.219342 4.223527 4.727221 24 C 6.615175 7.515860 7.269039 6.046172 6.165584 25 C 7.986260 8.838379 8.499567 7.223858 7.206646 26 H 8.661708 9.578846 9.318775 8.083767 8.115212 27 H 6.273599 7.297796 7.234907 6.130038 6.415271 28 H 6.614204 7.044795 6.344907 5.016252 4.706862 29 H 8.889159 9.363345 8.621279 7.251663 6.821239 30 H 11.889008 12.506892 11.848283 10.470638 10.076787 31 H 10.930625 11.532965 10.876324 9.506836 9.126393 32 H 10.745187 11.216044 10.433825 9.051712 8.551364 33 O 4.524164 5.319623 5.153916 4.125250 4.461829 34 H 5.217285 6.129878 6.069314 5.076000 5.425434 35 H 4.289071 4.749330 4.234642 3.030817 3.139013 36 O 5.110707 5.518749 5.028286 3.977395 4.009326 37 H 5.856805 6.371506 5.897820 4.770157 4.746273 16 17 18 19 20 16 H 0.000000 17 N 2.677309 0.000000 18 O 2.435730 1.245814 0.000000 19 O 3.916483 1.245822 2.177784 0.000000 20 H 4.315800 2.672447 3.911661 2.430926 0.000000 21 H 4.977719 4.583545 5.672378 4.766497 2.457998 22 H 4.687326 6.202149 6.726833 7.042188 5.531468 23 H 6.248321 6.525256 7.490672 6.866114 4.614315 24 C 8.186053 8.904265 9.767247 9.343477 7.141234 25 C 9.364040 10.238519 11.059901 10.713134 8.530334 26 H 10.204938 10.951559 11.813010 11.358202 9.126891 27 H 8.210425 8.629631 9.573613 8.948340 6.669939 28 H 7.009458 8.440640 9.014288 9.184882 7.438371 29 H 9.240748 10.778373 11.338641 11.521220 9.681038 30 H 12.508801 13.936917 14.568095 14.597321 12.579164 31 H 11.539256 12.956723 13.584067 13.622443 11.631861 32 H 11.012942 12.637208 13.172840 13.393876 11.532060 33 O 6.073237 6.641672 7.479554 7.106529 5.112023 34 H 7.007513 7.412284 8.306780 7.773011 5.668626 35 H 5.046954 6.133750 6.797537 6.828036 5.128949 36 O 5.743107 6.803294 7.417678 7.468049 5.871499 37 H 6.633912 7.685815 8.337690 8.312091 6.570840 21 22 23 24 25 21 H 0.000000 22 H 3.798315 0.000000 23 H 2.158637 3.072585 0.000000 24 C 4.705058 3.954154 2.576266 0.000000 25 C 6.098772 4.933890 3.968706 1.394636 0.000000 26 H 6.722822 5.908961 4.650730 2.166770 1.089882 27 H 4.282583 4.412841 2.316071 1.091105 2.147313 28 H 5.340614 2.503455 3.796948 3.395266 3.875132 29 H 7.423129 4.637928 5.525667 3.878845 3.419446 30 H 10.179745 7.880660 8.066688 5.647036 4.373933 31 H 9.258449 6.885386 7.191800 5.047919 4.030345 32 H 9.227225 6.477448 7.227423 5.052694 4.033606 33 O 3.037055 2.762355 2.080862 3.574545 4.741395 34 H 3.538932 3.613511 2.341359 3.455752 4.528903 35 H 3.287742 1.880508 2.541125 3.409985 4.486333 36 O 4.208048 3.092233 3.474993 3.772369 4.618930 37 H 4.674820 3.407566 3.505345 3.138386 3.802060 26 27 28 29 30 26 H 0.000000 27 H 2.483696 0.000000 28 H 4.964921 4.304201 0.000000 29 H 4.317316 4.969911 2.453054 0.000000 30 H 4.445796 6.520900 5.973273 3.634366 0.000000 31 H 4.468710 6.040917 4.670347 2.338793 1.791883 32 H 4.473973 6.048087 4.675815 2.342904 1.791813 33 O 5.656451 3.840560 2.844348 5.012295 8.125493 34 H 5.379894 3.702103 3.147283 4.996049 7.887513 35 H 5.233309 3.499990 3.734987 5.379608 8.021413 36 O 5.160840 3.735343 4.709567 5.896466 8.047421 37 H 4.282125 3.177146 4.501552 5.335982 7.198973 31 32 33 34 35 31 H 0.000000 32 H 1.798027 0.000000 33 O 6.862309 7.149330 0.000000 34 H 6.591403 7.098499 0.967223 0.000000 35 H 7.366968 6.797583 3.524841 4.223333 0.000000 36 O 7.690020 6.886120 4.795598 5.399598 1.360798 37 H 6.952707 6.136109 4.881180 5.351510 1.851212 36 37 36 O 0.000000 37 H 0.966605 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988817 -0.962599 -0.504191 2 8 0 -6.259257 -0.122360 0.394057 3 6 0 -4.923321 0.066144 0.159951 4 6 0 -4.215111 -0.509188 -0.906353 5 6 0 -2.847439 -0.246039 -1.048792 6 6 0 -2.159844 0.582789 -0.152964 7 6 0 -0.673798 0.859637 -0.310925 8 6 0 0.176851 -0.376391 -0.082671 9 6 0 1.629549 -0.237851 -0.123318 10 6 0 2.312676 0.960463 0.229803 11 6 0 3.694708 1.028450 0.274312 12 6 0 4.459008 -0.111598 -0.038853 13 6 0 3.822272 -1.316226 -0.396692 14 6 0 2.440744 -1.366648 -0.435342 15 1 0 1.953459 -2.300865 -0.716685 16 1 0 4.420729 -2.189647 -0.643434 17 7 0 5.887453 -0.043946 -0.001039 18 8 0 6.549011 -1.061200 -0.283153 19 8 0 6.434699 1.029965 0.314098 20 1 0 4.197875 1.953890 0.542975 21 1 0 1.742925 1.856211 0.469257 22 1 0 -0.162384 -1.209271 -0.713881 23 1 0 -0.403844 1.634874 0.423359 24 6 0 -2.889469 1.154924 0.901335 25 6 0 -4.251356 0.902717 1.064626 26 1 0 -4.809636 1.352203 1.885680 27 1 0 -2.384567 1.812705 1.610496 28 1 0 -2.314090 -0.696207 -1.886151 29 1 0 -4.709405 -1.157012 -1.626159 30 1 0 -8.018034 -0.969916 -0.133985 31 1 0 -6.968666 -0.560383 -1.527525 32 1 0 -6.589433 -1.987185 -0.501211 33 8 0 -0.388180 1.382645 -1.642100 34 1 0 -0.963970 2.145219 -1.791989 35 1 0 -0.096993 -0.790087 1.118144 36 8 0 -0.375240 -1.242992 2.370832 37 1 0 -1.314341 -1.046875 2.488950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0584983 0.0961442 0.0954861 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4076609513 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000334 0.000001 0.000002 Ang= 0.04 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= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1137. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1963 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 2382 1620. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869025 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0062 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 0.000000187 0.000000208 -0.000001790 2 8 -0.000000061 -0.000002191 -0.000000489 3 6 0.000000044 -0.000000615 -0.000000018 4 6 0.000000268 0.000000968 -0.000000729 5 6 -0.000000070 0.000001002 0.000000049 6 6 -0.000000260 0.000001062 -0.000000395 7 6 0.000002253 -0.000000517 -0.000000470 8 6 -0.000001273 0.000001390 0.000000678 9 6 -0.000000215 0.000000752 0.000000064 10 6 -0.000000278 -0.000000856 0.000002673 11 6 0.000000103 0.000000236 0.000001377 12 6 -0.000000334 0.000000927 0.000000694 13 6 0.000000240 0.000001550 -0.000001427 14 6 -0.000000051 0.000002166 -0.000002286 15 1 0.000000388 0.000002114 -0.000002822 16 1 0.000000387 0.000002359 -0.000002491 17 7 0.000000468 0.000001189 0.000000331 18 8 -0.000000017 0.000002516 -0.000001106 19 8 -0.000000334 -0.000000133 0.000002440 20 1 -0.000000372 -0.000000624 0.000003186 21 1 -0.000000355 -0.000000819 0.000002659 22 1 0.000000477 0.000001138 -0.000000921 23 1 -0.000000490 -0.000001244 0.000002934 24 6 0.000000207 -0.000002745 0.000001468 25 6 -0.000000486 -0.000002737 0.000000707 26 1 -0.000000295 -0.000003944 0.000001136 27 1 -0.000000148 -0.000003768 0.000002448 28 1 -0.000000112 0.000002807 -0.000000506 29 1 0.000000270 0.000001787 -0.000001441 30 1 0.000000188 -0.000000767 -0.000001985 31 1 0.000000231 0.000001230 -0.000000864 32 1 0.000000317 0.000000215 -0.000003162 33 8 -0.000001457 0.000001408 0.000002285 34 1 0.000000120 0.000002171 0.000003330 35 1 0.000000525 -0.000004602 0.000000537 36 8 0.000000305 -0.000000060 -0.000004516 37 1 -0.000000373 -0.000003573 -0.000001577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004602 RMS 0.000001611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004219 RMS 0.000000549 Search for a saddle point. Step number 119 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 38 39 40 41 42 43 45 46 47 48 49 51 52 53 55 56 57 58 59 60 61 62 64 65 66 67 68 70 71 72 73 74 75 77 78 79 80 81 82 83 85 86 87 88 89 90 104 105 106 107 109 110 111 113 114 115 116 117 118 119 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06004 0.00025 0.00091 0.00316 0.00401 Eigenvalues --- 0.00480 0.00528 0.00661 0.01363 0.01474 Eigenvalues --- 0.01603 0.01706 0.01762 0.01800 0.01845 Eigenvalues --- 0.01997 0.02036 0.02104 0.02132 0.02158 Eigenvalues --- 0.02304 0.02393 0.02418 0.02522 0.02737 Eigenvalues --- 0.02799 0.02808 0.02865 0.03216 0.04061 Eigenvalues --- 0.04495 0.05042 0.05506 0.06238 0.06530 Eigenvalues --- 0.07673 0.07790 0.08309 0.08406 0.09516 Eigenvalues --- 0.10785 0.10797 0.11083 0.11347 0.11396 Eigenvalues --- 0.11738 0.11750 0.12304 0.12455 0.12554 Eigenvalues --- 0.12741 0.15308 0.16097 0.17106 0.17316 Eigenvalues --- 0.17822 0.18084 0.18195 0.18418 0.18852 Eigenvalues --- 0.19434 0.19818 0.20950 0.21751 0.21884 Eigenvalues --- 0.22149 0.24257 0.25588 0.27986 0.29323 Eigenvalues --- 0.32070 0.32683 0.33008 0.33156 0.33929 Eigenvalues --- 0.34100 0.34289 0.34549 0.35492 0.35681 Eigenvalues --- 0.35738 0.35854 0.36105 0.36483 0.36529 Eigenvalues --- 0.36712 0.36785 0.37436 0.39405 0.40369 Eigenvalues --- 0.41165 0.41958 0.44206 0.44868 0.45211 Eigenvalues --- 0.45899 0.46427 0.49082 0.49886 0.50177 Eigenvalues --- 0.51799 0.52326 0.52361 0.52583 0.68037 Eigenvectors required to have negative eigenvalues: R38 R19 D43 A30 D33 1 0.81881 -0.52578 0.05764 0.05752 0.05688 D39 D36 D46 R17 D44 1 0.05595 0.05451 -0.05292 0.05057 0.05011 RFO step: Lambda0=1.146811084D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069331 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70245 -0.00000 0.00000 -0.00000 -0.00000 2.70245 R2 2.06698 -0.00000 0.00000 -0.00000 -0.00000 2.06698 R3 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R4 2.07809 -0.00000 0.00000 -0.00000 -0.00000 2.07809 R5 2.58766 0.00000 0.00000 0.00000 0.00000 2.58766 R6 2.65207 0.00000 0.00000 -0.00000 -0.00000 2.65207 R7 2.65224 -0.00000 0.00000 0.00000 0.00000 2.65224 R8 2.64566 -0.00000 0.00000 0.00000 0.00000 2.64566 R9 2.05461 0.00000 0.00000 -0.00000 -0.00000 2.05461 R10 2.64714 -0.00000 0.00000 -0.00000 -0.00000 2.64713 R11 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 R12 2.87209 0.00000 0.00000 0.00001 0.00001 2.87210 R13 2.65319 0.00000 0.00000 -0.00000 -0.00000 2.65319 R14 2.86807 -0.00000 0.00000 0.00003 0.00003 2.86810 R15 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 R16 2.75611 -0.00000 0.00000 -0.00004 -0.00004 2.75608 R17 2.75873 -0.00000 0.00000 -0.00001 -0.00001 2.75872 R18 2.07629 -0.00000 0.00000 -0.00000 -0.00000 2.07629 R19 2.45526 0.00000 0.00000 -0.00004 -0.00004 2.45522 R20 2.69066 -0.00000 0.00000 0.00000 0.00000 2.69067 R21 2.69217 -0.00000 0.00000 -0.00001 -0.00001 2.69216 R22 2.61617 0.00000 0.00000 -0.00000 -0.00000 2.61617 R23 2.05652 -0.00000 0.00000 0.00000 0.00000 2.05652 R24 2.66038 -0.00000 0.00000 0.00000 0.00000 2.66038 R25 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66217 0.00000 0.00000 -0.00000 -0.00000 2.66217 R27 2.70334 0.00000 0.00000 0.00000 0.00000 2.70334 R28 2.61347 0.00000 0.00000 0.00001 0.00001 2.61347 R29 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R31 2.35425 -0.00000 0.00000 -0.00000 -0.00000 2.35425 R32 2.35426 -0.00000 0.00000 -0.00000 -0.00000 2.35426 R33 3.93226 0.00000 0.00000 -0.00000 -0.00000 3.93226 R34 2.63548 0.00000 0.00000 0.00000 0.00000 2.63548 R35 2.06189 0.00000 0.00000 -0.00000 -0.00000 2.06189 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82779 -0.00000 0.00000 0.00000 0.00000 1.82779 R38 2.57154 -0.00000 0.00000 0.00001 0.00001 2.57154 R39 1.82662 0.00000 0.00000 0.00000 0.00000 1.82662 A1 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 A2 1.93932 -0.00000 0.00000 -0.00000 -0.00000 1.93932 A3 1.93954 0.00000 0.00000 0.00000 0.00000 1.93955 A4 1.91202 -0.00000 0.00000 0.00000 0.00000 1.91202 A5 1.91197 0.00000 0.00000 -0.00000 -0.00000 1.91196 A6 1.91414 -0.00000 0.00000 -0.00000 -0.00000 1.91414 A7 2.06146 -0.00000 0.00000 -0.00000 -0.00000 2.06146 A8 2.17219 -0.00000 0.00000 -0.00000 -0.00000 2.17218 A9 2.02523 0.00000 0.00000 0.00000 0.00000 2.02523 A10 2.08575 -0.00000 0.00000 -0.00000 -0.00000 2.08575 A11 2.08658 0.00000 0.00000 -0.00000 -0.00000 2.08658 A12 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A13 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A14 2.12429 0.00000 0.00000 0.00000 0.00000 2.12429 A15 2.06974 -0.00000 0.00000 0.00001 0.00001 2.06975 A16 2.08912 0.00000 0.00000 -0.00001 -0.00001 2.08911 A17 2.11912 0.00000 0.00000 -0.00003 -0.00003 2.11908 A18 2.05584 -0.00000 0.00000 0.00000 0.00000 2.05584 A19 2.10823 -0.00000 0.00000 0.00003 0.00003 2.10826 A20 1.96496 -0.00000 0.00000 -0.00007 -0.00007 1.96489 A21 1.87400 0.00000 0.00000 0.00002 0.00002 1.87402 A22 1.93014 -0.00000 0.00000 0.00001 0.00001 1.93015 A23 1.91303 -0.00000 0.00000 -0.00001 -0.00001 1.91302 A24 1.89605 0.00000 0.00000 0.00003 0.00003 1.89608 A25 2.06719 -0.00000 0.00000 -0.00001 -0.00001 2.06718 A26 1.93681 0.00000 0.00000 -0.00000 -0.00000 1.93681 A27 1.85477 -0.00000 0.00000 -0.00017 -0.00017 1.85460 A28 1.94248 0.00000 0.00000 0.00001 0.00001 1.94249 A29 1.83971 0.00000 0.00000 -0.00001 -0.00001 1.83970 A30 1.79725 0.00000 0.00000 0.00021 0.00021 1.79746 A31 2.15363 -0.00000 0.00000 -0.00004 -0.00004 2.15359 A32 2.09153 0.00000 0.00000 0.00003 0.00003 2.09156 A33 2.03529 -0.00000 0.00000 0.00000 0.00000 2.03529 A34 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A35 2.08991 -0.00000 0.00000 -0.00001 -0.00001 2.08990 A36 2.06592 -0.00000 0.00000 0.00001 0.00001 2.06593 A37 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A38 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A39 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A40 2.09854 -0.00000 0.00000 0.00000 0.00000 2.09854 A41 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A42 2.09263 0.00000 0.00000 -0.00000 -0.00000 2.09263 A43 2.08263 -0.00000 0.00000 0.00000 0.00000 2.08263 A44 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A45 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A46 2.13388 0.00000 0.00000 -0.00000 -0.00000 2.13388 A47 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A48 2.07691 0.00000 0.00000 0.00000 0.00000 2.07691 A49 2.07790 0.00000 0.00000 -0.00000 -0.00000 2.07790 A50 2.07838 -0.00000 0.00000 0.00000 0.00000 2.07839 A51 2.12690 -0.00000 0.00000 0.00000 0.00000 2.12690 A52 2.11964 0.00000 0.00000 -0.00000 -0.00000 2.11963 A53 2.08662 -0.00000 0.00000 0.00000 0.00000 2.08662 A54 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A55 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A56 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07849 A57 2.11044 0.00000 0.00000 -0.00000 -0.00000 2.11044 A58 1.88345 0.00000 0.00000 -0.00000 -0.00000 1.88345 A59 1.62460 0.00000 0.00000 0.00002 0.00002 1.62462 A60 1.81689 0.00000 0.00000 -0.00001 -0.00001 1.81689 A61 3.14653 -0.00000 0.00000 -0.00000 -0.00000 3.14652 A62 3.12621 0.00000 0.00000 0.00035 0.00035 3.12656 D1 -3.14047 0.00000 0.00000 0.00002 0.00002 -3.14045 D2 -1.06720 0.00000 0.00000 0.00002 0.00002 -1.06718 D3 1.06940 0.00000 0.00000 0.00002 0.00002 1.06941 D4 0.00120 -0.00000 0.00000 -0.00006 -0.00006 0.00114 D5 3.13713 -0.00000 0.00000 -0.00007 -0.00007 3.13706 D6 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D7 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D8 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D9 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D10 -3.13808 0.00000 0.00000 0.00003 0.00003 -3.13805 D11 -0.00297 0.00000 0.00000 0.00001 0.00001 -0.00295 D12 -0.00185 0.00000 0.00000 0.00002 0.00002 -0.00183 D13 3.13326 0.00000 0.00000 0.00001 0.00001 3.13327 D14 -0.00196 -0.00000 0.00000 -0.00002 -0.00002 -0.00198 D15 -3.13518 0.00000 0.00000 0.00000 0.00000 -3.13518 D16 3.13943 -0.00000 0.00000 -0.00003 -0.00003 3.13940 D17 0.00620 0.00000 0.00000 -0.00000 -0.00000 0.00620 D18 3.13745 -0.00000 0.00000 -0.00002 -0.00002 3.13743 D19 -0.00521 0.00000 0.00000 0.00003 0.00003 -0.00519 D20 -0.01260 -0.00000 0.00000 -0.00004 -0.00004 -0.01264 D21 3.12792 0.00000 0.00000 0.00000 0.00000 3.12793 D22 -1.16541 -0.00000 0.00000 -0.00058 -0.00058 -1.16599 D23 3.01068 -0.00000 0.00000 -0.00054 -0.00054 3.01014 D24 0.95922 -0.00000 0.00000 -0.00058 -0.00058 0.95864 D25 1.97728 -0.00000 0.00000 -0.00062 -0.00062 1.97666 D26 -0.12982 -0.00000 0.00000 -0.00059 -0.00059 -0.13040 D27 -2.18128 -0.00000 0.00000 -0.00063 -0.00063 -2.18191 D28 0.00899 -0.00000 0.00000 -0.00001 -0.00001 0.00899 D29 -3.13158 -0.00000 0.00000 -0.00002 -0.00002 -3.13160 D30 -3.13366 0.00000 0.00000 0.00004 0.00004 -3.13362 D31 0.00895 -0.00000 0.00000 0.00003 0.00003 0.00898 D32 -3.07820 0.00000 0.00000 -0.00043 -0.00043 -3.07863 D33 0.92670 0.00000 0.00000 -0.00044 -0.00044 0.92626 D34 -1.01489 0.00000 0.00000 -0.00059 -0.00059 -1.01548 D35 -0.99363 -0.00000 0.00000 -0.00045 -0.00045 -0.99409 D36 3.01126 -0.00000 0.00000 -0.00046 -0.00046 3.01080 D37 1.06968 -0.00000 0.00000 -0.00061 -0.00061 1.06906 D38 1.06113 0.00000 0.00000 -0.00042 -0.00042 1.06071 D39 -1.21716 0.00000 0.00000 -0.00043 -0.00043 -1.21758 D40 3.12444 0.00000 0.00000 -0.00058 -0.00058 3.12387 D41 0.93281 0.00000 0.00000 -0.00001 -0.00001 0.93280 D42 3.09753 0.00000 0.00000 -0.00007 -0.00007 3.09746 D43 0.50829 0.00000 0.00000 0.00045 0.00045 0.50873 D44 -2.71544 0.00000 0.00000 0.00043 0.00043 -2.71501 D45 2.78402 0.00000 0.00000 0.00044 0.00044 2.78446 D46 -0.43971 0.00000 0.00000 0.00043 0.00043 -0.43928 D47 -1.56291 0.00000 0.00000 0.00068 0.00068 -1.56223 D48 1.49655 0.00000 0.00000 0.00067 0.00067 1.49722 D49 0.60547 0.00000 0.00000 0.00130 0.00130 0.60676 D50 2.81650 -0.00000 0.00000 0.00110 0.00110 2.81760 D51 -1.43251 0.00000 0.00000 0.00126 0.00126 -1.43124 D52 3.05746 0.00000 0.00000 -0.00002 -0.00002 3.05743 D53 -0.08904 0.00000 0.00000 0.00001 0.00001 -0.08903 D54 -0.00445 -0.00000 0.00000 -0.00001 -0.00001 -0.00446 D55 3.13224 -0.00000 0.00000 0.00002 0.00002 3.13226 D56 -3.06110 -0.00000 0.00000 0.00002 0.00002 -3.06109 D57 0.08341 -0.00000 0.00000 0.00004 0.00004 0.08345 D58 0.00380 -0.00000 0.00000 0.00000 0.00000 0.00380 D59 -3.13487 0.00000 0.00000 0.00002 0.00002 -3.13485 D60 0.00234 0.00000 0.00000 0.00001 0.00001 0.00236 D61 3.13788 -0.00000 0.00000 0.00003 0.00003 3.13792 D62 -3.13441 0.00000 0.00000 -0.00002 -0.00002 -3.13443 D63 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D64 0.00063 -0.00000 0.00000 -0.00000 -0.00000 0.00063 D65 3.13583 -0.00000 0.00000 0.00000 0.00000 3.13583 D66 -3.13498 0.00000 0.00000 -0.00002 -0.00002 -3.13501 D67 0.00021 -0.00000 0.00000 -0.00002 -0.00002 0.00019 D68 -0.00127 -0.00000 0.00000 -0.00001 -0.00001 -0.00128 D69 3.13441 -0.00000 0.00000 -0.00002 -0.00002 3.13438 D70 -3.13647 0.00000 0.00000 -0.00001 -0.00001 -3.13648 D71 -0.00079 0.00000 0.00000 -0.00003 -0.00003 -0.00082 D72 -3.13946 0.00000 0.00000 -0.00006 -0.00006 -3.13952 D73 0.00319 0.00000 0.00000 -0.00006 -0.00006 0.00313 D74 -0.00424 0.00000 0.00000 -0.00006 -0.00006 -0.00430 D75 3.13841 0.00000 0.00000 -0.00006 -0.00006 3.13835 D76 -0.00104 0.00000 0.00000 0.00001 0.00001 -0.00103 D77 3.13762 0.00000 0.00000 -0.00001 -0.00001 3.13761 D78 -3.13665 0.00000 0.00000 0.00002 0.00002 -3.13662 D79 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D80 -2.11687 -0.00000 0.00000 0.00005 0.00005 -2.11682 D81 -0.00558 -0.00000 0.00000 -0.00002 -0.00002 -0.00559 D82 -3.14057 -0.00000 0.00000 -0.00000 -0.00000 -3.14057 D83 3.13501 0.00000 0.00000 -0.00001 -0.00001 3.13500 D84 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.003559 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-4.070597D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4301 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4034 -DE/DX = 0.0 ! ! R7 R(3,25) 1.4035 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0873 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4008 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5198 -DE/DX = 0.0 ! ! R13 R(6,24) 1.404 -DE/DX = 0.0 ! ! R14 R(7,8) 1.5177 -DE/DX = 0.0 ! ! R15 R(7,23) 1.1014 -DE/DX = 0.0 ! ! R16 R(7,33) 1.4585 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4599 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0987 -DE/DX = 0.0 ! ! R19 R(8,35) 1.2993 -DE/DX = 0.0 ! ! R20 R(9,10) 1.4238 -DE/DX = 0.0 ! ! R21 R(9,14) 1.4246 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3844 -DE/DX = 0.0 ! ! R23 R(10,21) 1.0883 -DE/DX = 0.0 ! ! R24 R(11,12) 1.4078 -DE/DX = 0.0 ! ! R25 R(11,20) 1.0871 -DE/DX = 0.0 ! ! R26 R(12,13) 1.4088 -DE/DX = 0.0 ! ! R27 R(12,17) 1.4305 -DE/DX = 0.0 ! ! R28 R(13,14) 1.383 -DE/DX = 0.0 ! ! R29 R(13,16) 1.0872 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0906 -DE/DX = 0.0 ! ! R31 R(17,18) 1.2458 -DE/DX = 0.0 ! ! R32 R(17,19) 1.2458 -DE/DX = 0.0 ! ! R33 R(23,33) 2.0809 -DE/DX = 0.0 ! ! R34 R(24,25) 1.3946 -DE/DX = 0.0 ! ! R35 R(24,27) 1.0911 -DE/DX = 0.0 ! ! R36 R(25,26) 1.0899 -DE/DX = 0.0 ! ! R37 R(33,34) 0.9672 -DE/DX = 0.0 ! ! R38 R(35,36) 1.3608 -DE/DX = 0.0 ! ! R39 R(36,37) 0.9666 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7461 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.1151 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1276 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5504 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5476 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1131 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.4571 -DE/DX = 0.0 ! ! A9 A(2,3,25) 116.0372 -DE/DX = 0.0 ! ! A10 A(4,3,25) 119.5049 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.5524 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.1886 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.259 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.713 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.5874 -DE/DX = 0.0 ! ! A16 A(6,5,28) 119.6979 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.4164 -DE/DX = 0.0 ! ! A18 A(5,6,24) 117.7909 -DE/DX = 0.0 ! ! A19 A(7,6,24) 120.7927 -DE/DX = 0.0 ! ! A20 A(6,7,8) 112.5839 -DE/DX = 0.0 ! ! A21 A(6,7,23) 107.3722 -DE/DX = 0.0 ! ! A22 A(6,7,33) 110.5889 -DE/DX = 0.0 ! ! A23 A(8,7,23) 109.6087 -DE/DX = 0.0 ! ! A24 A(8,7,33) 108.6357 -DE/DX = 0.0 ! ! A25 A(7,8,9) 118.4412 -DE/DX = 0.0 ! ! A26 A(7,8,22) 110.9713 -DE/DX = 0.0 ! ! A27 A(7,8,35) 106.2707 -DE/DX = 0.0 ! ! A28 A(9,8,22) 111.2958 -DE/DX = 0.0 ! ! A29 A(9,8,35) 105.4076 -DE/DX = 0.0 ! ! A30 A(22,8,35) 102.9747 -DE/DX = 0.0 ! ! A31 A(8,9,10) 123.3938 -DE/DX = 0.0 ! ! A32 A(8,9,14) 119.836 -DE/DX = 0.0 ! ! A33 A(10,9,14) 116.6136 -DE/DX = 0.0 ! ! A34 A(9,10,11) 121.8876 -DE/DX = 0.0 ! ! A35 A(9,10,21) 119.7431 -DE/DX = 0.0 ! ! A36 A(11,10,21) 118.3687 -DE/DX = 0.0 ! ! A37 A(10,11,12) 119.6726 -DE/DX = 0.0 ! ! A38 A(10,11,20) 120.784 -DE/DX = 0.0 ! ! A39 A(12,11,20) 119.5425 -DE/DX = 0.0 ! ! A40 A(11,12,13) 120.2372 -DE/DX = 0.0 ! ! A41 A(11,12,17) 119.8628 -DE/DX = 0.0 ! ! A42 A(13,12,17) 119.8989 -DE/DX = 0.0 ! ! A43 A(12,13,14) 119.3261 -DE/DX = 0.0 ! ! A44 A(12,13,16) 119.7245 -DE/DX = 0.0 ! ! A45 A(14,13,16) 120.9485 -DE/DX = 0.0 ! ! A46 A(9,14,13) 122.2624 -DE/DX = 0.0 ! ! A47 A(9,14,15) 118.7393 -DE/DX = 0.0 ! ! A48 A(13,14,15) 118.9982 -DE/DX = 0.0 ! ! A49 A(12,17,18) 119.0547 -DE/DX = 0.0 ! ! A50 A(12,17,19) 119.0827 -DE/DX = 0.0 ! ! A51 A(18,17,19) 121.8626 -DE/DX = 0.0 ! ! A52 A(6,24,25) 121.4463 -DE/DX = 0.0 ! ! A53 A(6,24,27) 119.5544 -DE/DX = 0.0 ! ! A54 A(25,24,27) 118.9993 -DE/DX = 0.0 ! ! A55 A(3,25,24) 119.9904 -DE/DX = 0.0 ! ! A56 A(3,25,26) 119.0891 -DE/DX = 0.0 ! ! A57 A(24,25,26) 120.9195 -DE/DX = 0.0 ! ! A58 A(7,33,34) 107.9139 -DE/DX = 0.0 ! ! A59 A(23,33,34) 93.0825 -DE/DX = 0.0 ! ! A60 A(35,36,37) 104.1002 -DE/DX = 0.0 ! ! A61 L(8,35,36,1,-1) 180.2826 -DE/DX = 0.0 ! ! A62 L(8,35,36,1,-2) 179.1187 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -179.9356 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.1462 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.2719 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0689 -DE/DX = 0.0 ! ! D5 D(1,2,3,25) 179.7442 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9818 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -0.0061 -DE/DX = 0.0 ! ! D8 D(25,3,4,5) 0.3171 -DE/DX = 0.0 ! ! D9 D(25,3,4,29) -179.6708 -DE/DX = 0.0 ! ! D10 D(2,3,25,24) -179.7986 -DE/DX = 0.0 ! ! D11 D(2,3,25,26) -0.17 -DE/DX = 0.0 ! ! D12 D(4,3,25,24) -0.1063 -DE/DX = 0.0 ! ! D13 D(4,3,25,26) 179.5224 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1121 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) -179.6327 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.8761 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) 0.3554 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.7626 -DE/DX = 0.0 ! ! D19 D(4,5,6,24) -0.2986 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -0.722 -DE/DX = 0.0 ! ! D21 D(28,5,6,24) 179.2169 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -66.7731 -DE/DX = 0.0 ! ! D23 D(5,6,7,23) 172.4991 -DE/DX = 0.0 ! ! D24 D(5,6,7,33) 54.959 -DE/DX = 0.0 ! ! D25 D(24,6,7,8) 113.2899 -DE/DX = 0.0 ! ! D26 D(24,6,7,23) -7.4379 -DE/DX = 0.0 ! ! D27 D(24,6,7,33) -124.978 -DE/DX = 0.0 ! ! D28 D(5,6,24,25) 0.5153 -DE/DX = 0.0 ! ! D29 D(5,6,24,27) -179.4265 -DE/DX = 0.0 ! ! D30 D(7,6,24,25) -179.5455 -DE/DX = 0.0 ! ! D31 D(7,6,24,27) 0.5127 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -176.3676 -DE/DX = 0.0 ! ! D33 D(6,7,8,22) 53.0959 -DE/DX = 0.0 ! ! D34 D(6,7,8,35) -58.1487 -DE/DX = 0.0 ! ! D35 D(23,7,8,9) -56.931 -DE/DX = 0.0 ! ! D36 D(23,7,8,22) 172.5325 -DE/DX = 0.0 ! ! D37 D(23,7,8,35) 61.2879 -DE/DX = 0.0 ! ! D38 D(33,7,8,9) 60.7985 -DE/DX = 0.0 ! ! D39 D(33,7,8,22) -69.738 -DE/DX = 0.0 ! ! D40 D(33,7,8,35) 179.0175 -DE/DX = 0.0 ! ! D41 D(6,7,33,34) 53.4459 -DE/DX = 0.0 ! ! D42 D(8,7,33,34) 177.4755 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) 29.1228 -DE/DX = 0.0 ! ! D44 D(7,8,9,14) -155.583 -DE/DX = 0.0 ! ! D45 D(22,8,9,10) 159.5123 -DE/DX = 0.0 ! ! D46 D(22,8,9,14) -25.1935 -DE/DX = 0.0 ! ! D47 D(35,8,9,10) -89.5481 -DE/DX = 0.0 ! ! D48 D(35,8,9,14) 85.746 -DE/DX = 0.0 ! ! D49 D(7,8,36,37) 34.6906 -DE/DX = 0.0 ! ! D50 D(9,8,36,37) 161.3736 -DE/DX = 0.0 ! ! D51 D(22,8,36,37) -82.0766 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) 175.1794 -DE/DX = 0.0 ! ! D53 D(8,9,10,21) -5.1017 -DE/DX = 0.0 ! ! D54 D(14,9,10,11) -0.255 -DE/DX = 0.0 ! ! D55 D(14,9,10,21) 179.4639 -DE/DX = 0.0 ! ! D56 D(8,9,14,13) -175.3883 -DE/DX = 0.0 ! ! D57 D(8,9,14,15) 4.7791 -DE/DX = 0.0 ! ! D58 D(10,9,14,13) 0.2178 -DE/DX = 0.0 ! ! D59 D(10,9,14,15) -179.6148 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) 0.1343 -DE/DX = 0.0 ! ! D61 D(9,10,11,20) 179.7875 -DE/DX = 0.0 ! ! D62 D(21,10,11,12) -179.5883 -DE/DX = 0.0 ! ! D63 D(21,10,11,20) 0.0649 -DE/DX = 0.0 ! ! D64 D(10,11,12,13) 0.0361 -DE/DX = 0.0 ! ! D65 D(10,11,12,17) 179.6698 -DE/DX = 0.0 ! ! D66 D(20,11,12,13) -179.6214 -DE/DX = 0.0 ! ! D67 D(20,11,12,17) 0.0123 -DE/DX = 0.0 ! ! D68 D(11,12,13,14) -0.0728 -DE/DX = 0.0 ! ! D69 D(11,12,13,16) 179.5883 -DE/DX = 0.0 ! ! D70 D(17,12,13,14) -179.7064 -DE/DX = 0.0 ! ! D71 D(17,12,13,16) -0.0452 -DE/DX = 0.0 ! ! D72 D(11,12,17,18) -179.8778 -DE/DX = 0.0 ! ! D73 D(11,12,17,19) 0.1825 -DE/DX = 0.0 ! ! D74 D(13,12,17,18) -0.2429 -DE/DX = 0.0 ! ! D75 D(13,12,17,19) 179.8174 -DE/DX = 0.0 ! ! D76 D(12,13,14,9) -0.0598 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) 179.7724 -DE/DX = 0.0 ! ! D78 D(16,13,14,9) -179.7167 -DE/DX = 0.0 ! ! D79 D(16,13,14,15) 0.1155 -DE/DX = 0.0 ! ! D80 D(34,23,33,7) -121.2876 -DE/DX = 0.0 ! ! D81 D(6,24,25,3) -0.3195 -DE/DX = 0.0 ! ! D82 D(6,24,25,26) -179.9413 -DE/DX = 0.0 ! ! D83 D(27,24,25,3) 179.6226 -DE/DX = 0.0 ! ! D84 D(27,24,25,26) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.967654 -1.055101 -0.688303 2 8 0 -6.256653 -0.383584 0.355081 3 6 0 -4.927517 -0.116773 0.162019 4 6 0 -4.209328 -0.456430 -0.994878 5 6 0 -2.850032 -0.133158 -1.083611 6 6 0 -2.180682 0.526473 -0.044809 7 6 0 -0.703507 0.869435 -0.146104 8 6 0 0.181499 -0.363467 -0.159770 9 6 0 1.629681 -0.179666 -0.172573 10 6 0 2.281812 0.946700 0.404782 11 6 0 3.661698 1.042958 0.461943 12 6 0 4.455063 0.005996 -0.064571 13 6 0 3.849453 -1.124376 -0.647758 14 6 0 2.469624 -1.204518 -0.695788 15 1 0 2.006456 -2.080231 -1.151820 16 1 0 4.470138 -1.917153 -1.057821 17 7 0 5.881318 0.104494 -0.014031 18 8 0 6.568805 -0.820825 -0.486469 19 8 0 6.400804 1.112389 0.502067 20 1 0 4.140916 1.912939 0.903847 21 1 0 1.689180 1.763572 0.811999 22 1 0 -0.138183 -1.068374 -0.939580 23 1 0 -0.450997 1.496055 0.723739 24 6 0 -2.920252 0.864713 1.099685 25 6 0 -4.273957 0.548322 1.210988 26 1 0 -4.840091 0.815857 2.103042 27 1 0 -2.429823 1.387434 1.922336 28 1 0 -2.308883 -0.398913 -1.991804 29 1 0 -4.689477 -0.967043 -1.826054 30 1 0 -7.994420 -1.161905 -0.326724 31 1 0 -6.963569 -0.463106 -1.615084 32 1 0 -6.540610 -2.049699 -0.882465 33 8 0 -0.438880 1.646472 -1.351644 34 1 0 -1.035894 2.407454 -1.352124 35 1 0 -0.074979 -1.007869 0.938891 36 8 0 -0.334535 -1.700836 2.080906 37 1 0 -1.278005 -1.557097 2.234291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430073 0.000000 3 C 2.401181 1.369330 0.000000 4 C 2.839148 2.453413 1.403415 0.000000 5 C 4.238049 3.706428 2.422355 1.400022 0.000000 6 C 5.082378 4.195432 2.828718 2.446249 1.400804 7 C 6.575512 5.714776 4.348540 3.843060 2.547878 8 C 7.201951 6.458737 5.125080 4.470505 3.177532 9 C 8.657167 7.906596 6.566030 5.903119 4.571651 10 C 9.526525 8.641615 7.291388 6.786953 5.451352 11 C 10.895322 10.020984 8.672343 8.143926 6.795191 12 C 11.488839 10.727009 9.386118 8.726452 7.377142 13 C 10.817405 10.182722 8.871651 8.093861 6.786426 14 C 9.438464 8.827580 7.525737 6.727369 5.440309 15 H 9.044358 8.569033 7.325389 6.426300 5.232707 16 H 11.476183 10.927587 9.645998 8.801750 7.534467 17 N 12.918800 12.153387 10.812533 10.153711 8.799828 18 O 13.539991 12.860473 11.536102 10.796269 9.462767 19 O 13.595244 12.746401 11.399882 10.829447 9.468037 20 H 11.607952 10.662298 9.322366 8.885136 7.550488 21 H 9.226950 8.243501 6.909330 6.556341 5.272132 22 H 6.834105 6.291324 5.005675 4.117251 2.872194 23 H 7.139263 6.113476 4.791238 4.570655 3.417048 24 C 4.823283 3.639266 2.423148 2.791833 2.401554 25 C 3.665280 2.352044 1.403506 2.424778 2.785168 26 H 3.977263 2.549643 2.155229 3.407886 3.875012 27 H 5.776965 4.498602 3.405851 3.882861 3.394774 28 H 4.881993 4.592711 3.402323 2.146826 1.090084 29 H 2.548004 2.748420 2.175329 1.087254 2.151776 30 H 1.093798 2.022493 3.276747 3.907819 5.300559 31 H 1.099726 2.094660 2.724619 2.823215 4.160830 32 H 1.099678 2.094777 2.725660 2.825955 4.163406 33 O 7.096719 6.393788 5.054510 4.331946 3.008751 34 H 6.900415 6.161231 4.879454 4.289539 3.133354 35 H 7.082299 6.240485 4.994467 4.597433 3.543523 36 O 7.216909 6.307544 5.223683 5.101276 4.335840 37 H 6.416047 5.449357 4.437091 4.497961 3.937936 6 7 8 9 10 6 C 0.000000 7 C 1.519845 0.000000 8 C 2.526877 1.517719 0.000000 9 C 3.877348 2.558336 1.459855 0.000000 10 C 4.504729 3.036705 2.539010 1.423837 0.000000 11 C 5.887016 4.410765 3.804778 2.454895 1.384419 12 C 6.656154 5.230967 4.290560 2.833534 2.414173 13 C 6.281033 4.995637 3.777697 2.458793 2.802622 14 C 5.004543 3.830430 2.496036 1.424633 2.423688 15 H 5.054948 4.129879 2.694793 2.170952 3.414841 16 H 7.157577 5.946672 4.648963 3.445391 3.889682 17 N 8.073095 6.630423 5.720854 4.264071 3.720370 18 O 8.863622 7.473912 6.411988 4.990447 4.721946 19 O 8.618832 7.137954 6.426190 4.988803 4.123470 20 H 6.541012 5.065544 4.689380 3.441508 2.153822 21 H 4.152152 2.728075 2.782396 2.179242 1.088264 22 H 2.741524 2.168940 1.098724 2.122133 3.424063 23 H 2.126632 1.101381 2.153709 2.817914 2.805668 24 C 1.404008 2.542827 3.565882 4.838518 5.248913 25 C 2.441168 3.833134 4.749887 6.107139 6.617158 26 H 3.430665 4.708806 5.632716 6.930183 7.322753 27 H 2.161709 2.743525 3.770918 4.829495 4.969580 28 H 2.159528 2.755457 3.091861 4.343956 5.350587 29 H 3.420157 4.699238 5.183359 6.579189 7.565574 30 H 6.060499 7.570758 8.216510 9.675324 10.515811 31 H 5.130403 6.566730 7.292452 8.718092 9.567888 32 H 5.132962 6.567750 6.967957 8.411577 9.405878 33 O 2.448691 1.458472 2.417703 3.000656 3.313137 34 H 2.560801 1.982541 3.252961 3.897413 4.028362 35 H 2.784934 2.257550 1.299266 2.197075 3.108067 36 O 3.589963 3.420820 2.659977 3.354142 4.082170 37 H 3.217201 3.447373 3.047365 4.018078 4.721060 11 12 13 14 15 11 C 0.000000 12 C 1.407812 0.000000 13 C 2.442135 1.408762 0.000000 14 C 2.795090 2.409511 1.382988 0.000000 15 H 3.885661 3.395603 2.136439 1.090579 0.000000 16 H 3.424253 2.164549 1.087151 2.154291 2.470861 17 N 2.456416 1.430546 2.457684 3.717252 4.591529 18 O 3.581123 2.308579 2.740992 4.122417 4.779521 19 O 2.740279 2.308916 3.582542 4.717741 5.677891 20 H 1.087105 2.161702 3.423115 3.882085 4.972634 21 H 2.129002 3.392279 3.890747 3.419367 4.328056 22 H 4.567393 4.797689 3.998692 2.622714 2.380836 23 H 4.145853 5.187594 5.219342 4.223527 4.727221 24 C 6.615175 7.515860 7.269039 6.046172 6.165584 25 C 7.986260 8.838379 8.499567 7.223858 7.206646 26 H 8.661708 9.578846 9.318775 8.083767 8.115212 27 H 6.273599 7.297796 7.234907 6.130038 6.415271 28 H 6.614204 7.044795 6.344907 5.016252 4.706862 29 H 8.889159 9.363345 8.621279 7.251663 6.821239 30 H 11.889008 12.506892 11.848283 10.470638 10.076787 31 H 10.930625 11.532965 10.876324 9.506836 9.126393 32 H 10.745187 11.216044 10.433825 9.051712 8.551364 33 O 4.524164 5.319623 5.153916 4.125250 4.461829 34 H 5.217285 6.129878 6.069314 5.076000 5.425434 35 H 4.289071 4.749330 4.234642 3.030817 3.139013 36 O 5.110707 5.518749 5.028286 3.977395 4.009326 37 H 5.856805 6.371506 5.897820 4.770157 4.746273 16 17 18 19 20 16 H 0.000000 17 N 2.677309 0.000000 18 O 2.435730 1.245814 0.000000 19 O 3.916483 1.245822 2.177784 0.000000 20 H 4.315800 2.672447 3.911661 2.430926 0.000000 21 H 4.977719 4.583545 5.672378 4.766497 2.457998 22 H 4.687326 6.202149 6.726833 7.042188 5.531468 23 H 6.248321 6.525256 7.490672 6.866114 4.614315 24 C 8.186053 8.904265 9.767247 9.343477 7.141234 25 C 9.364040 10.238519 11.059901 10.713134 8.530334 26 H 10.204938 10.951559 11.813010 11.358202 9.126891 27 H 8.210425 8.629631 9.573613 8.948340 6.669939 28 H 7.009458 8.440640 9.014288 9.184882 7.438371 29 H 9.240748 10.778373 11.338641 11.521220 9.681038 30 H 12.508801 13.936917 14.568095 14.597321 12.579164 31 H 11.539256 12.956723 13.584067 13.622443 11.631861 32 H 11.012942 12.637208 13.172840 13.393876 11.532060 33 O 6.073237 6.641672 7.479554 7.106529 5.112023 34 H 7.007513 7.412284 8.306780 7.773011 5.668626 35 H 5.046954 6.133750 6.797537 6.828036 5.128949 36 O 5.743107 6.803294 7.417678 7.468049 5.871499 37 H 6.633912 7.685815 8.337690 8.312091 6.570840 21 22 23 24 25 21 H 0.000000 22 H 3.798315 0.000000 23 H 2.158637 3.072585 0.000000 24 C 4.705058 3.954154 2.576266 0.000000 25 C 6.098772 4.933890 3.968706 1.394636 0.000000 26 H 6.722822 5.908961 4.650730 2.166770 1.089882 27 H 4.282583 4.412841 2.316071 1.091105 2.147313 28 H 5.340614 2.503455 3.796948 3.395266 3.875132 29 H 7.423129 4.637928 5.525667 3.878845 3.419446 30 H 10.179745 7.880660 8.066688 5.647036 4.373933 31 H 9.258449 6.885386 7.191800 5.047919 4.030345 32 H 9.227225 6.477448 7.227423 5.052694 4.033606 33 O 3.037055 2.762355 2.080862 3.574545 4.741395 34 H 3.538932 3.613511 2.341359 3.455752 4.528903 35 H 3.287742 1.880508 2.541125 3.409985 4.486333 36 O 4.208048 3.092233 3.474993 3.772369 4.618930 37 H 4.674820 3.407566 3.505345 3.138386 3.802060 26 27 28 29 30 26 H 0.000000 27 H 2.483696 0.000000 28 H 4.964921 4.304201 0.000000 29 H 4.317316 4.969911 2.453054 0.000000 30 H 4.445796 6.520900 5.973273 3.634366 0.000000 31 H 4.468710 6.040917 4.670347 2.338793 1.791883 32 H 4.473973 6.048087 4.675815 2.342904 1.791813 33 O 5.656451 3.840560 2.844348 5.012295 8.125493 34 H 5.379894 3.702103 3.147283 4.996049 7.887513 35 H 5.233309 3.499990 3.734987 5.379608 8.021413 36 O 5.160840 3.735343 4.709567 5.896466 8.047421 37 H 4.282125 3.177146 4.501552 5.335982 7.198973 31 32 33 34 35 31 H 0.000000 32 H 1.798027 0.000000 33 O 6.862309 7.149330 0.000000 34 H 6.591403 7.098499 0.967223 0.000000 35 H 7.366968 6.797583 3.524841 4.223333 0.000000 36 O 7.690020 6.886120 4.795598 5.399598 1.360798 37 H 6.952707 6.136109 4.881180 5.351510 1.851212 36 37 36 O 0.000000 37 H 0.966605 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988817 -0.962599 -0.504191 2 8 0 -6.259257 -0.122360 0.394057 3 6 0 -4.923321 0.066144 0.159951 4 6 0 -4.215111 -0.509188 -0.906353 5 6 0 -2.847439 -0.246039 -1.048792 6 6 0 -2.159844 0.582789 -0.152964 7 6 0 -0.673798 0.859637 -0.310925 8 6 0 0.176851 -0.376391 -0.082671 9 6 0 1.629549 -0.237851 -0.123318 10 6 0 2.312676 0.960463 0.229803 11 6 0 3.694708 1.028450 0.274312 12 6 0 4.459008 -0.111598 -0.038853 13 6 0 3.822272 -1.316226 -0.396692 14 6 0 2.440744 -1.366648 -0.435342 15 1 0 1.953459 -2.300865 -0.716685 16 1 0 4.420729 -2.189647 -0.643434 17 7 0 5.887453 -0.043946 -0.001039 18 8 0 6.549011 -1.061200 -0.283153 19 8 0 6.434699 1.029965 0.314098 20 1 0 4.197875 1.953890 0.542975 21 1 0 1.742925 1.856211 0.469257 22 1 0 -0.162384 -1.209271 -0.713881 23 1 0 -0.403844 1.634874 0.423359 24 6 0 -2.889469 1.154924 0.901335 25 6 0 -4.251356 0.902717 1.064626 26 1 0 -4.809636 1.352203 1.885680 27 1 0 -2.384567 1.812705 1.610496 28 1 0 -2.314090 -0.696207 -1.886151 29 1 0 -4.709405 -1.157012 -1.626159 30 1 0 -8.018034 -0.969916 -0.133985 31 1 0 -6.968666 -0.560383 -1.527525 32 1 0 -6.589433 -1.987185 -0.501211 33 8 0 -0.388180 1.382645 -1.642100 34 1 0 -0.963970 2.145219 -1.791989 35 1 0 -0.096993 -0.790087 1.118144 36 8 0 -0.375240 -1.242992 2.370832 37 1 0 -1.314341 -1.046875 2.488950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0584983 0.0961442 0.0954861 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18367 -19.17348 -19.17341 -19.14711 -19.06632 Alpha occ. eigenvalues -- -14.56024 -10.25262 -10.23767 -10.23551 -10.23517 Alpha occ. eigenvalues -- -10.21148 -10.20723 -10.20692 -10.19387 -10.19342 Alpha occ. eigenvalues -- -10.19334 -10.19311 -10.19212 -10.19005 -10.18989 Alpha occ. eigenvalues -- -10.15299 -1.21643 -1.07190 -1.04105 -1.01742 Alpha occ. eigenvalues -- -0.89062 -0.88048 -0.85998 -0.81533 -0.77733 Alpha occ. eigenvalues -- -0.76134 -0.75540 -0.74162 -0.70730 -0.67377 Alpha occ. eigenvalues -- -0.62777 -0.61861 -0.60955 -0.58531 -0.56730 Alpha occ. eigenvalues -- -0.55601 -0.53736 -0.52714 -0.51642 -0.51345 Alpha occ. eigenvalues -- -0.49788 -0.47396 -0.47062 -0.46920 -0.45772 Alpha occ. eigenvalues -- -0.45006 -0.44166 -0.43216 -0.42629 -0.41833 Alpha occ. eigenvalues -- -0.41430 -0.40287 -0.39147 -0.38065 -0.37931 Alpha occ. eigenvalues -- -0.36723 -0.36145 -0.34866 -0.34054 -0.33558 Alpha occ. eigenvalues -- -0.32522 -0.32097 -0.31725 -0.31442 -0.29131 Alpha occ. eigenvalues -- -0.28342 -0.27138 -0.26935 -0.26158 -0.23897 Alpha occ. eigenvalues -- -0.22642 -0.19085 Alpha virt. eigenvalues -- -0.09589 -0.02227 -0.02172 -0.01319 -0.00650 Alpha virt. eigenvalues -- -0.00177 -0.00036 0.00380 0.00930 0.01100 Alpha virt. eigenvalues -- 0.01722 0.02396 0.02571 0.02828 0.03203 Alpha virt. eigenvalues -- 0.03501 0.04567 0.04636 0.04750 0.05106 Alpha virt. eigenvalues -- 0.05874 0.06799 0.06941 0.07201 0.08028 Alpha virt. eigenvalues -- 0.08145 0.08269 0.08598 0.08785 0.09077 Alpha virt. eigenvalues -- 0.09263 0.09463 0.09555 0.09963 0.10139 Alpha virt. eigenvalues -- 0.10436 0.10575 0.10830 0.10920 0.11538 Alpha virt. eigenvalues -- 0.11757 0.11814 0.11970 0.12181 0.12647 Alpha virt. eigenvalues -- 0.12824 0.13066 0.13126 0.13561 0.13726 Alpha virt. eigenvalues -- 0.13927 0.14160 0.14409 0.14639 0.15121 Alpha virt. eigenvalues -- 0.15156 0.15379 0.15638 0.16037 0.16320 Alpha virt. eigenvalues -- 0.16676 0.16919 0.17402 0.17438 0.17821 Alpha virt. eigenvalues -- 0.18275 0.18595 0.19064 0.19325 0.19745 Alpha virt. eigenvalues -- 0.19817 0.20584 0.20632 0.20937 0.21285 Alpha virt. eigenvalues -- 0.21559 0.21974 0.22070 0.22382 0.22856 Alpha virt. eigenvalues -- 0.23100 0.23363 0.23539 0.24004 0.24130 Alpha virt. eigenvalues -- 0.24574 0.24715 0.24834 0.24942 0.25292 Alpha virt. eigenvalues -- 0.25351 0.25543 0.25969 0.26286 0.26331 Alpha virt. eigenvalues -- 0.26641 0.26775 0.27030 0.27319 0.27591 Alpha virt. eigenvalues -- 0.27919 0.28013 0.28353 0.28736 0.28845 Alpha virt. eigenvalues -- 0.29158 0.29722 0.30077 0.30228 0.30375 Alpha virt. eigenvalues -- 0.30471 0.30803 0.31028 0.31282 0.31528 Alpha virt. eigenvalues -- 0.31617 0.32247 0.32602 0.32791 0.33043 Alpha virt. eigenvalues -- 0.33119 0.33400 0.33815 0.34014 0.34337 Alpha virt. eigenvalues -- 0.34795 0.35181 0.35672 0.36045 0.36569 Alpha virt. eigenvalues -- 0.36935 0.37035 0.37447 0.37703 0.38081 Alpha virt. eigenvalues -- 0.38600 0.38716 0.39401 0.39623 0.40067 Alpha virt. eigenvalues -- 0.40297 0.40355 0.40900 0.41505 0.41975 Alpha virt. eigenvalues -- 0.42647 0.42718 0.42964 0.43429 0.43695 Alpha virt. eigenvalues -- 0.43725 0.44364 0.44743 0.45105 0.45229 Alpha virt. eigenvalues -- 0.45499 0.45839 0.46842 0.47206 0.48063 Alpha virt. eigenvalues -- 0.48475 0.48592 0.49396 0.49780 0.49966 Alpha virt. eigenvalues -- 0.50469 0.50906 0.51429 0.51901 0.52033 Alpha virt. eigenvalues -- 0.52375 0.53125 0.53258 0.53721 0.54053 Alpha virt. eigenvalues -- 0.54173 0.54847 0.55091 0.55601 0.55886 Alpha virt. eigenvalues -- 0.56159 0.56388 0.57086 0.57500 0.58006 Alpha virt. eigenvalues -- 0.58270 0.58621 0.58760 0.59232 0.60160 Alpha virt. eigenvalues -- 0.60339 0.60495 0.61007 0.61343 0.61531 Alpha virt. eigenvalues -- 0.61871 0.62170 0.62849 0.63153 0.63375 Alpha virt. eigenvalues -- 0.63701 0.63890 0.64467 0.64596 0.65123 Alpha virt. eigenvalues -- 0.65443 0.65573 0.65977 0.66010 0.66710 Alpha virt. eigenvalues -- 0.67046 0.67157 0.67680 0.67783 0.68226 Alpha virt. eigenvalues -- 0.68818 0.69041 0.69398 0.70026 0.70285 Alpha virt. eigenvalues -- 0.70481 0.70970 0.71546 0.72411 0.72688 Alpha virt. eigenvalues -- 0.73247 0.73570 0.73599 0.74320 0.74405 Alpha virt. eigenvalues -- 0.74867 0.75519 0.75967 0.76379 0.76852 Alpha virt. eigenvalues -- 0.77184 0.77623 0.77821 0.77972 0.78672 Alpha virt. eigenvalues -- 0.79390 0.79525 0.79992 0.80677 0.81307 Alpha virt. eigenvalues -- 0.81543 0.81901 0.82172 0.82922 0.83508 Alpha virt. eigenvalues -- 0.83843 0.84152 0.85425 0.85587 0.86345 Alpha virt. eigenvalues -- 0.87068 0.87347 0.87918 0.89120 0.89498 Alpha virt. eigenvalues -- 0.90212 0.90702 0.91316 0.91681 0.92323 Alpha virt. eigenvalues -- 0.93134 0.94329 0.94802 0.95272 0.95498 Alpha virt. eigenvalues -- 0.96403 0.97113 0.97776 0.98709 0.99585 Alpha virt. eigenvalues -- 1.00245 1.01409 1.01676 1.02311 1.02430 Alpha virt. eigenvalues -- 1.03397 1.04152 1.04537 1.04653 1.04909 Alpha virt. eigenvalues -- 1.05812 1.06305 1.06574 1.07666 1.08640 Alpha virt. eigenvalues -- 1.08810 1.09898 1.10157 1.11328 1.12009 Alpha virt. eigenvalues -- 1.12915 1.13609 1.14020 1.15054 1.15892 Alpha virt. eigenvalues -- 1.16452 1.17667 1.17840 1.18321 1.19739 Alpha virt. eigenvalues -- 1.20591 1.21023 1.21621 1.22786 1.23779 Alpha virt. eigenvalues -- 1.24938 1.25363 1.25789 1.27496 1.28154 Alpha virt. eigenvalues -- 1.29161 1.29615 1.30651 1.32090 1.32757 Alpha virt. eigenvalues -- 1.33129 1.34049 1.34469 1.34596 1.35191 Alpha virt. eigenvalues -- 1.36172 1.36450 1.37090 1.37316 1.37539 Alpha virt. eigenvalues -- 1.38852 1.39236 1.40043 1.41194 1.41597 Alpha virt. eigenvalues -- 1.42029 1.42678 1.43014 1.44130 1.44313 Alpha virt. eigenvalues -- 1.45091 1.45440 1.46646 1.47839 1.48206 Alpha virt. eigenvalues -- 1.48822 1.49329 1.50118 1.50367 1.50669 Alpha virt. eigenvalues -- 1.51324 1.51611 1.51742 1.52052 1.53032 Alpha virt. eigenvalues -- 1.53376 1.53863 1.55308 1.55815 1.56384 Alpha virt. eigenvalues -- 1.57052 1.57932 1.58303 1.58670 1.59266 Alpha virt. eigenvalues -- 1.60045 1.60592 1.61588 1.62495 1.62962 Alpha virt. eigenvalues -- 1.63637 1.64032 1.65290 1.66479 1.66709 Alpha virt. eigenvalues -- 1.67252 1.67811 1.68119 1.68764 1.69949 Alpha virt. eigenvalues -- 1.70418 1.70875 1.71055 1.71432 1.72250 Alpha virt. eigenvalues -- 1.73064 1.73472 1.74485 1.74703 1.75913 Alpha virt. eigenvalues -- 1.76145 1.77506 1.77928 1.78933 1.79534 Alpha virt. eigenvalues -- 1.80682 1.81112 1.82025 1.84118 1.85143 Alpha virt. eigenvalues -- 1.85808 1.86458 1.87381 1.88104 1.88418 Alpha virt. eigenvalues -- 1.88536 1.89949 1.90252 1.91016 1.91770 Alpha virt. eigenvalues -- 1.92363 1.93132 1.93502 1.94098 1.94930 Alpha virt. eigenvalues -- 1.95326 1.96060 1.96879 1.97065 1.97855 Alpha virt. eigenvalues -- 1.99712 1.99900 2.00642 2.01125 2.01995 Alpha virt. eigenvalues -- 2.02252 2.02736 2.03123 2.04028 2.05558 Alpha virt. eigenvalues -- 2.05911 2.06491 2.07805 2.08315 2.09108 Alpha virt. eigenvalues -- 2.09577 2.09925 2.10319 2.11062 2.11692 Alpha virt. eigenvalues -- 2.12354 2.12714 2.13271 2.14987 2.15517 Alpha virt. eigenvalues -- 2.16073 2.17448 2.18704 2.19105 2.20253 Alpha virt. eigenvalues -- 2.21202 2.22168 2.22718 2.23263 2.25751 Alpha virt. eigenvalues -- 2.27320 2.28348 2.28887 2.29872 2.30731 Alpha virt. eigenvalues -- 2.31525 2.32550 2.34465 2.34866 2.35840 Alpha virt. eigenvalues -- 2.37782 2.38667 2.39682 2.41554 2.42229 Alpha virt. eigenvalues -- 2.42496 2.43211 2.45032 2.45740 2.47705 Alpha virt. eigenvalues -- 2.48692 2.50509 2.53109 2.53684 2.54459 Alpha virt. eigenvalues -- 2.55695 2.56722 2.57175 2.57815 2.60822 Alpha virt. eigenvalues -- 2.61159 2.62508 2.65981 2.66727 2.68522 Alpha virt. eigenvalues -- 2.69393 2.71733 2.72850 2.76213 2.76778 Alpha virt. eigenvalues -- 2.78023 2.78959 2.80099 2.82009 2.84107 Alpha virt. eigenvalues -- 2.88716 2.90961 2.96232 2.98713 3.00726 Alpha virt. eigenvalues -- 3.02773 3.03835 3.05324 3.09770 3.16242 Alpha virt. eigenvalues -- 3.20272 3.27244 3.28973 3.29536 3.30220 Alpha virt. eigenvalues -- 3.30679 3.34468 3.36118 3.39175 3.39872 Alpha virt. eigenvalues -- 3.40423 3.40894 3.41837 3.43994 3.47046 Alpha virt. eigenvalues -- 3.48572 3.49874 3.50578 3.51061 3.52231 Alpha virt. eigenvalues -- 3.53789 3.55189 3.56438 3.59270 3.61631 Alpha virt. eigenvalues -- 3.62588 3.64873 3.69466 3.77345 3.78860 Alpha virt. eigenvalues -- 3.80383 3.82445 3.84296 3.98305 4.03816 Alpha virt. eigenvalues -- 4.10944 4.14336 4.53310 4.68183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137457 0.178574 0.148431 0.022661 0.311984 -0.348933 2 O 0.178574 9.467049 -1.376253 1.067245 -0.153341 0.261525 3 C 0.148431 -1.376253 21.590726 -7.901719 5.137406 -11.339220 4 C 0.022661 1.067245 -7.901719 25.795490 -12.442281 4.403685 5 C 0.311984 -0.153341 5.137406 -12.442281 36.125265 -13.610641 6 C -0.348933 0.261525 -11.339220 4.403685 -13.610641 34.092091 7 C -0.029138 -0.019079 -0.890481 1.414908 1.961237 -6.540650 8 C 0.002103 0.003313 0.172803 -0.869487 -2.144702 2.128158 9 C -0.001878 0.002052 -0.169799 0.341537 -0.164798 0.465015 10 C -0.000148 -0.000319 0.032527 -0.183815 -0.308554 -0.814754 11 C 0.000109 0.000006 0.008727 0.019614 0.013048 0.453309 12 C -0.000012 0.000006 -0.000246 -0.005004 -0.002999 -0.146699 13 C -0.000034 -0.000013 -0.002635 0.006067 -0.023053 0.116676 14 C -0.000103 -0.000188 0.014319 -0.010817 0.246391 -0.142485 15 H -0.000000 -0.000027 -0.001747 -0.013098 -0.021075 -0.056929 16 H -0.000003 0.000001 -0.000029 0.000280 0.000866 0.004745 17 N 0.000000 -0.000000 0.000006 0.000006 0.000118 0.002389 18 O 0.000000 0.000000 0.000000 0.000010 0.000076 0.000263 19 O 0.000000 0.000000 -0.000000 -0.000003 -0.000087 0.000027 20 H 0.000007 0.000001 0.000354 0.000310 -0.004880 0.001133 21 H -0.000502 -0.000175 -0.012243 0.023220 0.190561 0.152664 22 H -0.000809 0.001505 -0.021716 0.174989 0.344215 -0.133654 23 H 0.005022 0.003589 0.161974 -0.169281 -0.888814 1.103147 24 C 0.552654 -0.207284 14.043214 -11.497421 3.565436 -20.285418 25 C -0.937162 -0.000862 -15.323208 6.484309 -10.864441 12.193474 26 H 0.070897 -0.105125 2.706418 -0.066257 0.417159 -1.543507 27 H -0.017356 -0.017454 -1.896857 0.352577 0.304279 3.034373 28 H 0.029547 0.008320 -0.502681 1.904476 -4.141032 1.387213 29 H -0.077174 -0.177172 0.867073 -3.527558 1.577579 -0.400679 30 H 0.101491 -0.469742 0.605814 -0.413910 -0.099279 0.035064 31 H 0.285875 0.109050 -0.221456 0.168814 0.127121 -0.046153 32 H 0.274093 0.114310 -0.190893 0.137307 0.068595 -0.047270 33 O -0.000061 0.000252 -0.001771 -0.180155 -0.064039 0.612859 34 H -0.000652 -0.000187 -0.029175 0.051315 0.019731 -0.210228 35 H 0.001086 0.000429 0.017579 0.002764 0.020288 0.048263 36 O 0.000287 -0.000086 0.010250 0.001919 0.030661 -0.070526 37 H -0.000687 0.000202 -0.028371 0.014990 -0.016328 0.039870 7 8 9 10 11 12 1 C -0.029138 0.002103 -0.001878 -0.000148 0.000109 -0.000012 2 O -0.019079 0.003313 0.002052 -0.000319 0.000006 0.000006 3 C -0.890481 0.172803 -0.169799 0.032527 0.008727 -0.000246 4 C 1.414908 -0.869487 0.341537 -0.183815 0.019614 -0.005004 5 C 1.961237 -2.144702 -0.164798 -0.308554 0.013048 -0.002999 6 C -6.540650 2.128158 0.465015 -0.814754 0.453309 -0.146699 7 C 27.730094 -7.121144 1.358203 -0.285108 -0.544392 0.065906 8 C -7.121144 18.169634 -2.206318 -0.928037 0.148978 -0.106521 9 C 1.358203 -2.206318 25.337783 -12.385093 5.753920 -7.131136 10 C -0.285108 -0.928037 -12.385093 31.751505 -12.215204 6.315706 11 C -0.544392 0.148978 5.753920 -12.215204 24.442557 -8.299302 12 C 0.065906 -0.106521 -7.131136 6.315706 -8.299302 14.647587 13 C -0.075242 -0.601855 5.775374 -7.527840 5.459970 -7.375457 14 C -1.515180 -2.018008 -13.466430 3.780837 -8.739985 6.972433 15 H 0.298188 0.027213 1.475015 -0.287455 0.197894 -0.657590 16 H -0.020212 0.067698 -0.742142 0.220303 -0.282475 1.070959 17 N 0.003857 0.032691 0.396262 -0.435808 0.338166 -0.601445 18 O -0.001076 -0.004396 0.020887 -0.107384 0.055723 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-0.000033 -0.000018 -0.014856 0.001387 -0.048113 0.000928 16 H 0.000000 0.000001 0.001299 -0.000064 0.000380 -0.000148 17 N 0.000000 0.000000 -0.000624 -0.000061 0.002465 -0.000587 18 O -0.000000 -0.000000 0.000042 -0.000011 -0.000022 0.000022 19 O -0.000000 -0.000000 0.000033 -0.000006 -0.000117 0.000025 20 H 0.000000 0.000000 -0.002960 0.000700 -0.003835 -0.000514 21 H 0.000034 0.000012 0.041952 -0.011684 0.026067 0.003287 22 H 0.000642 -0.000596 0.046091 -0.005684 -0.141806 0.029277 23 H -0.001447 -0.000931 0.163471 -0.059702 -0.115922 0.000267 24 C 0.032095 0.052279 0.092209 -0.094127 -0.029160 0.008085 25 C -0.083763 -0.052824 0.019153 0.046703 -0.054007 -0.016325 26 H 0.013875 0.012800 -0.000812 -0.000249 0.003042 0.000308 27 H -0.001734 -0.001085 -0.000029 0.006086 -0.000214 -0.004341 28 H 0.005325 0.006585 -0.047980 0.006801 -0.000650 0.000151 29 H -0.097673 -0.087208 0.001268 0.000949 -0.002536 0.000255 30 H -0.581273 -0.580296 0.000012 -0.000001 -0.000238 0.000013 31 H 1.633357 -0.146234 -0.000018 -0.000121 0.000250 0.000004 32 H -0.146234 1.639705 -0.000063 0.000024 0.000461 0.000043 33 O -0.000018 -0.000063 9.006512 0.192225 0.025637 -0.007068 34 H -0.000121 0.000024 0.192225 0.671417 -0.007261 0.001355 35 H 0.000250 0.000461 0.025637 -0.007261 1.028163 -0.004042 36 O 0.000004 0.000043 -0.007068 0.001355 -0.004042 8.813681 37 H -0.000032 -0.000578 -0.000269 0.000151 0.000791 0.273290 37 1 C -0.000687 2 O 0.000202 3 C -0.028371 4 C 0.014990 5 C -0.016328 6 C 0.039870 7 C 0.030835 8 C 0.003950 9 C 0.007985 10 C -0.003583 11 C -0.008178 12 C 0.002388 13 C -0.003257 14 C 0.005730 15 H -0.000873 16 H -0.000299 17 N -0.000086 18 O -0.000002 19 O 0.000000 20 H 0.000011 21 H -0.006868 22 H 0.002309 23 H 0.008675 24 C -0.079518 25 C 0.045031 26 H -0.003004 27 H 0.000542 28 H -0.001597 29 H 0.000971 30 H 0.000231 31 H -0.000032 32 H -0.000578 33 O -0.000269 34 H 0.000151 35 H 0.000791 36 O 0.273290 37 H 0.752914 Mulliken charges: 1 1 C 1.292373 2 O -0.690119 3 C 0.392880 4 C 0.892315 5 C 0.488329 6 C 1.201801 7 C 1.584081 8 C -0.532296 9 C 1.888544 10 C 1.352786 11 C 0.494223 12 C 0.489169 13 C 0.428954 14 C 0.693636 15 H -1.142753 16 H -0.891524 17 N 0.734597 18 O -0.802173 19 O -0.801520 20 H -0.948504 21 H -1.225846 22 H -0.643777 23 H -0.746160 24 C 1.764729 25 C 0.521980 26 H -0.957772 27 H -1.269215 28 H -1.130852 29 H -1.229743 30 H -0.565488 31 H -0.189401 32 H -0.194448 33 O -0.742078 34 H 0.121844 35 H 0.178085 36 O -0.779321 37 H -0.037335 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.343036 2 O -0.690119 3 C 0.392880 4 C -0.337428 5 C -0.642523 6 C 1.201801 7 C 0.837921 8 C -0.997989 9 C 1.888544 10 C 0.126941 11 C -0.454281 12 C 0.489169 13 C -0.462571 14 C -0.449117 17 N 0.734597 18 O -0.802173 19 O -0.801520 24 C 0.495514 25 C -0.435793 33 O -0.620234 36 O -0.816656 Electronic spatial extent (au): = 10789.0305 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.9417 Y= 3.3619 Z= -7.0210 Tot= 16.8479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.8624 YY= -127.8127 ZZ= -148.3763 XY= 5.2011 XZ= 8.5004 YZ= 15.4054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5119 YY= 33.5377 ZZ= 12.9742 XY= 5.2011 XZ= 8.5004 YZ= 15.4054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -782.0897 YYY= 22.4992 ZZZ= -51.8513 XYY= -17.5917 XXY= -58.0378 XXZ= -54.8191 XZZ= -11.1045 YZZ= 29.1720 YYZ= -23.3032 XYZ= -14.5983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16511.9789 YYYY= -814.3100 ZZZZ= -911.7896 XXXY= 440.4080 XXXZ= 331.3849 YYYX= 0.4131 YYYZ= 29.5806 ZZZX= 3.2020 ZZZY= 77.1696 XXYY= -2314.5703 XXZZ= -2203.7610 YYZZ= -291.7092 XXYZ= 30.8090 YYXZ= 9.1930 ZZXY= -9.5605 N-N= 1.550407660951D+03 E-N=-5.482260067581D+03 KE= 1.005984353607D+03 Unable to Open any file for archive entry. 1\1\GINC-EXP-1-09\FTS\RB3LYP\Aug-CC-pVDZ\C15H16N1O5(1-)\DETERMAN\20-Ap r-2025\0\\#N B3LYP/aug-cc-pVDZ opt(TS,NoEigenTest,calcFC) freq SCRF=(P CM,Solvent=Water)\\clay2\\-1,1\C,-6.9676544226,-1.0551007734,-0.688303 343\O,-6.2566527893,-0.3835839423,0.3550805888\C,-4.9275165704,-0.1167 72763,0.1620189494\C,-4.2093278917,-0.4564302245,-0.9948781986\C,-2.85 00323951,-0.1331583906,-1.0836110078\C,-2.1806819249,0.5264727736,-0.0 448094742\C,-0.7035074209,0.8694350469,-0.1461038529\C,0.1814992648,-0 .3634666015,-0.1597700626\C,1.6296813829,-0.1796659578,-0.1725726235\C ,2.281812489,0.946699874,0.4047816123\C,3.661697737,1.0429578801,0.461 9425912\C,4.4550625775,0.0059955146,-0.0645709044\C,3.8494526203,-1.12 43759825,-0.6477578884\C,2.4696240937,-1.2045175765,-0.6957881322\H,2. 0064564646,-2.0802307628,-1.1518199584\H,4.4701378569,-1.9171528106,-1 .0578206563\N,5.8813183498,0.1044942091,-0.014030771\O,6.5688052026,-0 .8208249666,-0.4864692315\O,6.4008036235,1.1123886361,0.5020673883\H,4 .1409159826,1.9129393015,0.9038471388\H,1.6891799098,1.7635717747,0.81 19990607\H,-0.1381829831,-1.0683736186,-0.939580336\H,-0.4509974963,1. 4960548477,0.7237390114\C,-2.9202515604,0.8647128988,1.0996854859\C,-4 .2739565392,0.5483223078,1.210987837\H,-4.8400907342,0.8158574886,2.10 30421065\H,-2.4298232388,1.3874336202,1.9223355887\H,-2.3088825998,-0. 3989128762,-1.9918038331\H,-4.6894767434,-0.9670425962,-1.8260542912\H ,-7.9944203822,-1.1619047996,-0.3267239705\H,-6.9635687558,-0.46310630 97,-1.6150838585\H,-6.5406098406,-2.0496994655,-0.882465086\O,-0.43887 98474,1.6464723027,-1.3516439085\H,-1.035894313,2.4074544679,-1.352123 8655\H,-0.0749790339,-1.0078694988,0.9388907773\O,-0.3345347689,-1.700 83636,2.0809062303\H,-1.2780053029,-1.5570966676,2.2342908875\\Version =ES64L-G16RevC.01\State=1-A\HF=-1012.2486903\RMSD=5.549e-09\RMSF=1.611 e-06\Dipole=-5.9260527,1.6667402,-2.457732\Quadrupole=-34.684882,20.14 20709,14.5428111,1.0637613,6.5567897,13.6793579\PG=C01 [X(C15H16N1O5)] \\@ The archive entry for this job was punched. A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 10 days 1 hours 1 minutes 25.4 seconds. Elapsed time: 0 days 7 hours 41 minutes 57.6 seconds. File lengths (MBytes): RWF= 1422 Int= 0 D2E= 0 Chk= 47 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 20 15:40:51 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Aug-CC-pVDZ Fre q ---------------------------------------------------------------------- 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=16,7=10,11=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: "e2_adz.chk" ----- clay2 ----- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-6.9676544226,-1.0551007734,-0.688303343 O,0,-6.2566527893,-0.3835839423,0.3550805888 C,0,-4.9275165704,-0.116772763,0.1620189494 C,0,-4.2093278917,-0.4564302245,-0.9948781986 C,0,-2.8500323951,-0.1331583906,-1.0836110078 C,0,-2.1806819249,0.5264727736,-0.0448094742 C,0,-0.7035074209,0.8694350469,-0.1461038529 C,0,0.1814992648,-0.3634666015,-0.1597700626 C,0,1.6296813829,-0.1796659578,-0.1725726235 C,0,2.281812489,0.946699874,0.4047816123 C,0,3.661697737,1.0429578801,0.4619425912 C,0,4.4550625775,0.0059955146,-0.0645709044 C,0,3.8494526203,-1.1243759825,-0.6477578884 C,0,2.4696240937,-1.2045175765,-0.6957881322 H,0,2.0064564646,-2.0802307628,-1.1518199584 H,0,4.4701378569,-1.9171528106,-1.0578206563 N,0,5.8813183498,0.1044942091,-0.014030771 O,0,6.5688052026,-0.8208249666,-0.4864692315 O,0,6.4008036235,1.1123886361,0.5020673883 H,0,4.1409159826,1.9129393015,0.9038471388 H,0,1.6891799098,1.7635717747,0.8119990607 H,0,-0.1381829831,-1.0683736186,-0.939580336 H,0,-0.4509974963,1.4960548477,0.7237390114 C,0,-2.9202515604,0.8647128988,1.0996854859 C,0,-4.2739565392,0.5483223078,1.210987837 H,0,-4.8400907342,0.8158574886,2.1030421065 H,0,-2.4298232388,1.3874336202,1.9223355887 H,0,-2.3088825998,-0.3989128762,-1.9918038331 H,0,-4.6894767434,-0.9670425962,-1.8260542912 H,0,-7.9944203822,-1.1619047996,-0.3267239705 H,0,-6.9635687558,-0.4631063097,-1.6150838585 H,0,-6.5406098406,-2.0496994655,-0.882465086 O,0,-0.4388798474,1.6464723027,-1.3516439085 H,0,-1.035894313,2.4074544679,-1.3521238655 H,0,-0.0749790339,-1.0078694988,0.9388907773 O,0,-0.3345347689,-1.70083636,2.0809062303 H,0,-1.2780053029,-1.5570966676,2.2342908875 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4301 calculate D2E/DX2 analytically ! ! R2 R(1,30) 1.0938 calculate D2E/DX2 analytically ! ! R3 R(1,31) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.0997 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3693 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4034 calculate D2E/DX2 analytically ! ! R7 R(3,25) 1.4035 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4 calculate D2E/DX2 analytically ! ! R9 R(4,29) 1.0873 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4008 calculate D2E/DX2 analytically ! ! R11 R(5,28) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5198 calculate D2E/DX2 analytically ! ! R13 R(6,24) 1.404 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.5177 calculate D2E/DX2 analytically ! ! R15 R(7,23) 1.1014 calculate D2E/DX2 analytically ! ! R16 R(7,33) 1.4585 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.4599 calculate D2E/DX2 analytically ! ! R18 R(8,22) 1.0987 calculate D2E/DX2 analytically ! ! R19 R(8,35) 1.2993 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.4238 calculate D2E/DX2 analytically ! ! R21 R(9,14) 1.4246 calculate D2E/DX2 analytically ! ! R22 R(10,11) 1.3844 calculate D2E/DX2 analytically ! ! R23 R(10,21) 1.0883 calculate D2E/DX2 analytically ! ! R24 R(11,12) 1.4078 calculate D2E/DX2 analytically ! ! R25 R(11,20) 1.0871 calculate D2E/DX2 analytically ! ! R26 R(12,13) 1.4088 calculate D2E/DX2 analytically ! ! R27 R(12,17) 1.4305 calculate D2E/DX2 analytically ! ! R28 R(13,14) 1.383 calculate D2E/DX2 analytically ! ! R29 R(13,16) 1.0872 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.0906 calculate D2E/DX2 analytically ! ! R31 R(17,18) 1.2458 calculate D2E/DX2 analytically ! ! R32 R(17,19) 1.2458 calculate D2E/DX2 analytically ! ! R33 R(23,33) 2.0809 calculate D2E/DX2 analytically ! ! R34 R(24,25) 1.3946 calculate D2E/DX2 analytically ! ! R35 R(24,27) 1.0911 calculate D2E/DX2 analytically ! ! R36 R(25,26) 1.0899 calculate D2E/DX2 analytically ! ! R37 R(33,34) 0.9672 calculate D2E/DX2 analytically ! ! R38 R(35,36) 1.3608 calculate D2E/DX2 analytically ! ! R39 R(36,37) 0.9666 calculate D2E/DX2 analytically ! ! A1 A(2,1,30) 105.7461 calculate D2E/DX2 analytically ! ! A2 A(2,1,31) 111.1151 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 111.1276 calculate D2E/DX2 analytically ! ! A4 A(30,1,31) 109.5504 calculate D2E/DX2 analytically ! ! A5 A(30,1,32) 109.5476 calculate D2E/DX2 analytically ! ! A6 A(31,1,32) 109.672 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.1131 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 124.4571 calculate D2E/DX2 analytically ! ! A9 A(2,3,25) 116.0372 calculate D2E/DX2 analytically ! ! A10 A(4,3,25) 119.5049 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 119.5524 calculate D2E/DX2 analytically ! ! A12 A(3,4,29) 121.1886 calculate D2E/DX2 analytically ! ! A13 A(5,4,29) 119.259 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 121.713 calculate D2E/DX2 analytically ! ! A15 A(4,5,28) 118.5874 calculate D2E/DX2 analytically ! ! A16 A(6,5,28) 119.6979 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.4164 calculate D2E/DX2 analytically ! ! A18 A(5,6,24) 117.7909 calculate D2E/DX2 analytically ! ! A19 A(7,6,24) 120.7927 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 112.5839 calculate D2E/DX2 analytically ! ! A21 A(6,7,23) 107.3722 calculate D2E/DX2 analytically ! ! A22 A(6,7,33) 110.5889 calculate D2E/DX2 analytically ! ! A23 A(8,7,23) 109.6087 calculate D2E/DX2 analytically ! ! A24 A(8,7,33) 108.6357 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 118.4412 calculate D2E/DX2 analytically ! ! A26 A(7,8,22) 110.9713 calculate D2E/DX2 analytically ! ! A27 A(7,8,35) 106.2707 calculate D2E/DX2 analytically ! ! A28 A(9,8,22) 111.2958 calculate D2E/DX2 analytically ! ! A29 A(9,8,35) 105.4076 calculate D2E/DX2 analytically ! ! A30 A(22,8,35) 102.9747 calculate D2E/DX2 analytically ! ! A31 A(8,9,10) 123.3938 calculate D2E/DX2 analytically ! ! A32 A(8,9,14) 119.836 calculate D2E/DX2 analytically ! ! A33 A(10,9,14) 116.6136 calculate D2E/DX2 analytically ! ! A34 A(9,10,11) 121.8876 calculate D2E/DX2 analytically ! ! A35 A(9,10,21) 119.7431 calculate D2E/DX2 analytically ! ! A36 A(11,10,21) 118.3687 calculate D2E/DX2 analytically ! ! A37 A(10,11,12) 119.6726 calculate D2E/DX2 analytically ! ! A38 A(10,11,20) 120.784 calculate D2E/DX2 analytically ! ! A39 A(12,11,20) 119.5425 calculate D2E/DX2 analytically ! ! A40 A(11,12,13) 120.2372 calculate D2E/DX2 analytically ! ! A41 A(11,12,17) 119.8628 calculate D2E/DX2 analytically ! ! A42 A(13,12,17) 119.8989 calculate D2E/DX2 analytically ! ! A43 A(12,13,14) 119.3261 calculate D2E/DX2 analytically ! ! A44 A(12,13,16) 119.7245 calculate D2E/DX2 analytically ! ! A45 A(14,13,16) 120.9485 calculate D2E/DX2 analytically ! ! A46 A(9,14,13) 122.2624 calculate D2E/DX2 analytically ! ! A47 A(9,14,15) 118.7393 calculate D2E/DX2 analytically ! ! A48 A(13,14,15) 118.9982 calculate D2E/DX2 analytically ! ! A49 A(12,17,18) 119.0547 calculate D2E/DX2 analytically ! ! A50 A(12,17,19) 119.0827 calculate D2E/DX2 analytically ! ! A51 A(18,17,19) 121.8626 calculate D2E/DX2 analytically ! ! A52 A(6,24,25) 121.4463 calculate D2E/DX2 analytically ! ! A53 A(6,24,27) 119.5544 calculate D2E/DX2 analytically ! ! A54 A(25,24,27) 118.9993 calculate D2E/DX2 analytically ! ! A55 A(3,25,24) 119.9904 calculate D2E/DX2 analytically ! ! A56 A(3,25,26) 119.0891 calculate D2E/DX2 analytically ! ! A57 A(24,25,26) 120.9195 calculate D2E/DX2 analytically ! ! A58 A(7,33,34) 107.9139 calculate D2E/DX2 analytically ! ! A59 A(23,33,34) 93.0825 calculate D2E/DX2 analytically ! ! A60 A(35,36,37) 104.1002 calculate D2E/DX2 analytically ! ! A61 L(8,35,36,1,-1) 180.2826 calculate D2E/DX2 analytically ! ! A62 L(8,35,36,1,-2) 179.1187 calculate D2E/DX2 analytically ! ! D1 D(30,1,2,3) -179.9356 calculate D2E/DX2 analytically ! ! D2 D(31,1,2,3) -61.1462 calculate D2E/DX2 analytically ! ! D3 D(32,1,2,3) 61.2719 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0689 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,25) 179.7442 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 179.9818 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,29) -0.0061 calculate D2E/DX2 analytically ! ! D8 D(25,3,4,5) 0.3171 calculate D2E/DX2 analytically ! ! D9 D(25,3,4,29) -179.6708 calculate D2E/DX2 analytically ! ! D10 D(2,3,25,24) -179.7986 calculate D2E/DX2 analytically ! ! D11 D(2,3,25,26) -0.17 calculate D2E/DX2 analytically ! ! D12 D(4,3,25,24) -0.1063 calculate D2E/DX2 analytically ! ! D13 D(4,3,25,26) 179.5224 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.1121 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,28) -179.6327 calculate D2E/DX2 analytically ! ! D16 D(29,4,5,6) 179.8761 calculate D2E/DX2 analytically ! ! D17 D(29,4,5,28) 0.3554 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 179.7626 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,24) -0.2986 calculate D2E/DX2 analytically ! ! D20 D(28,5,6,7) -0.722 calculate D2E/DX2 analytically ! ! D21 D(28,5,6,24) 179.2169 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) -66.7731 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,23) 172.4991 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,33) 54.959 calculate D2E/DX2 analytically ! ! D25 D(24,6,7,8) 113.2899 calculate D2E/DX2 analytically ! ! D26 D(24,6,7,23) -7.4379 calculate D2E/DX2 analytically ! ! D27 D(24,6,7,33) -124.978 calculate D2E/DX2 analytically ! ! D28 D(5,6,24,25) 0.5153 calculate D2E/DX2 analytically ! ! D29 D(5,6,24,27) -179.4265 calculate D2E/DX2 analytically ! ! D30 D(7,6,24,25) -179.5455 calculate D2E/DX2 analytically ! ! D31 D(7,6,24,27) 0.5127 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) -176.3676 calculate D2E/DX2 analytically ! ! D33 D(6,7,8,22) 53.0959 calculate D2E/DX2 analytically ! ! D34 D(6,7,8,35) -58.1487 calculate D2E/DX2 analytically ! ! D35 D(23,7,8,9) -56.931 calculate D2E/DX2 analytically ! ! D36 D(23,7,8,22) 172.5325 calculate D2E/DX2 analytically ! ! D37 D(23,7,8,35) 61.2879 calculate D2E/DX2 analytically ! ! D38 D(33,7,8,9) 60.7985 calculate D2E/DX2 analytically ! ! D39 D(33,7,8,22) -69.738 calculate D2E/DX2 analytically ! ! D40 D(33,7,8,35) 179.0175 calculate D2E/DX2 analytically ! ! D41 D(6,7,33,34) 53.4459 calculate D2E/DX2 analytically ! ! D42 D(8,7,33,34) 177.4755 calculate D2E/DX2 analytically ! ! D43 D(7,8,9,10) 29.1228 calculate D2E/DX2 analytically ! ! D44 D(7,8,9,14) -155.583 calculate D2E/DX2 analytically ! ! D45 D(22,8,9,10) 159.5123 calculate D2E/DX2 analytically ! ! D46 D(22,8,9,14) -25.1935 calculate D2E/DX2 analytically ! ! D47 D(35,8,9,10) -89.5481 calculate D2E/DX2 analytically ! ! D48 D(35,8,9,14) 85.746 calculate D2E/DX2 analytically ! ! D49 D(7,8,36,37) 34.6906 calculate D2E/DX2 analytically ! ! D50 D(9,8,36,37) 161.3736 calculate D2E/DX2 analytically ! ! D51 D(22,8,36,37) -82.0766 calculate D2E/DX2 analytically ! ! D52 D(8,9,10,11) 175.1794 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,21) -5.1017 calculate D2E/DX2 analytically ! ! D54 D(14,9,10,11) -0.255 calculate D2E/DX2 analytically ! ! D55 D(14,9,10,21) 179.4639 calculate D2E/DX2 analytically ! ! D56 D(8,9,14,13) -175.3883 calculate D2E/DX2 analytically ! ! D57 D(8,9,14,15) 4.7791 calculate D2E/DX2 analytically ! ! D58 D(10,9,14,13) 0.2178 calculate D2E/DX2 analytically ! ! D59 D(10,9,14,15) -179.6148 calculate D2E/DX2 analytically ! ! D60 D(9,10,11,12) 0.1343 calculate D2E/DX2 analytically ! ! D61 D(9,10,11,20) 179.7875 calculate D2E/DX2 analytically ! ! D62 D(21,10,11,12) -179.5883 calculate D2E/DX2 analytically ! ! D63 D(21,10,11,20) 0.0649 calculate D2E/DX2 analytically ! ! D64 D(10,11,12,13) 0.0361 calculate D2E/DX2 analytically ! ! D65 D(10,11,12,17) 179.6698 calculate D2E/DX2 analytically ! ! D66 D(20,11,12,13) -179.6214 calculate D2E/DX2 analytically ! ! D67 D(20,11,12,17) 0.0123 calculate D2E/DX2 analytically ! ! D68 D(11,12,13,14) -0.0728 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,16) 179.5883 calculate D2E/DX2 analytically ! ! D70 D(17,12,13,14) -179.7064 calculate D2E/DX2 analytically ! ! D71 D(17,12,13,16) -0.0452 calculate D2E/DX2 analytically ! ! D72 D(11,12,17,18) -179.8778 calculate D2E/DX2 analytically ! ! D73 D(11,12,17,19) 0.1825 calculate D2E/DX2 analytically ! ! D74 D(13,12,17,18) -0.2429 calculate D2E/DX2 analytically ! ! D75 D(13,12,17,19) 179.8174 calculate D2E/DX2 analytically ! ! D76 D(12,13,14,9) -0.0598 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) 179.7724 calculate D2E/DX2 analytically ! ! D78 D(16,13,14,9) -179.7167 calculate D2E/DX2 analytically ! ! D79 D(16,13,14,15) 0.1155 calculate D2E/DX2 analytically ! ! D80 D(34,23,33,7) -121.2876 calculate D2E/DX2 analytically ! ! D81 D(6,24,25,3) -0.3195 calculate D2E/DX2 analytically ! ! D82 D(6,24,25,26) -179.9413 calculate D2E/DX2 analytically ! ! D83 D(27,24,25,3) 179.6226 calculate D2E/DX2 analytically ! ! D84 D(27,24,25,26) 0.0009 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 -6.967654 -1.055101 -0.688303 2 8 0 -6.256653 -0.383584 0.355081 3 6 0 -4.927517 -0.116773 0.162019 4 6 0 -4.209328 -0.456430 -0.994878 5 6 0 -2.850032 -0.133158 -1.083611 6 6 0 -2.180682 0.526473 -0.044809 7 6 0 -0.703507 0.869435 -0.146104 8 6 0 0.181499 -0.363467 -0.159770 9 6 0 1.629681 -0.179666 -0.172573 10 6 0 2.281812 0.946700 0.404782 11 6 0 3.661698 1.042958 0.461943 12 6 0 4.455063 0.005996 -0.064571 13 6 0 3.849453 -1.124376 -0.647758 14 6 0 2.469624 -1.204518 -0.695788 15 1 0 2.006456 -2.080231 -1.151820 16 1 0 4.470138 -1.917153 -1.057821 17 7 0 5.881318 0.104494 -0.014031 18 8 0 6.568805 -0.820825 -0.486469 19 8 0 6.400804 1.112389 0.502067 20 1 0 4.140916 1.912939 0.903847 21 1 0 1.689180 1.763572 0.811999 22 1 0 -0.138183 -1.068374 -0.939580 23 1 0 -0.450997 1.496055 0.723739 24 6 0 -2.920252 0.864713 1.099685 25 6 0 -4.273957 0.548322 1.210988 26 1 0 -4.840091 0.815857 2.103042 27 1 0 -2.429823 1.387434 1.922336 28 1 0 -2.308883 -0.398913 -1.991804 29 1 0 -4.689477 -0.967043 -1.826054 30 1 0 -7.994420 -1.161905 -0.326724 31 1 0 -6.963569 -0.463106 -1.615084 32 1 0 -6.540610 -2.049699 -0.882465 33 8 0 -0.438880 1.646472 -1.351644 34 1 0 -1.035894 2.407454 -1.352124 35 1 0 -0.074979 -1.007869 0.938891 36 8 0 -0.334535 -1.700836 2.080906 37 1 0 -1.278005 -1.557097 2.234291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430073 0.000000 3 C 2.401181 1.369330 0.000000 4 C 2.839148 2.453413 1.403415 0.000000 5 C 4.238049 3.706428 2.422355 1.400022 0.000000 6 C 5.082378 4.195432 2.828718 2.446249 1.400804 7 C 6.575512 5.714776 4.348540 3.843060 2.547878 8 C 7.201951 6.458737 5.125080 4.470505 3.177532 9 C 8.657167 7.906596 6.566030 5.903119 4.571651 10 C 9.526525 8.641615 7.291388 6.786953 5.451352 11 C 10.895322 10.020984 8.672343 8.143926 6.795191 12 C 11.488839 10.727009 9.386118 8.726452 7.377142 13 C 10.817405 10.182722 8.871651 8.093861 6.786426 14 C 9.438464 8.827580 7.525737 6.727369 5.440309 15 H 9.044358 8.569033 7.325389 6.426300 5.232707 16 H 11.476183 10.927587 9.645998 8.801750 7.534467 17 N 12.918800 12.153387 10.812533 10.153711 8.799828 18 O 13.539991 12.860473 11.536102 10.796269 9.462767 19 O 13.595244 12.746401 11.399882 10.829447 9.468037 20 H 11.607952 10.662298 9.322366 8.885136 7.550488 21 H 9.226950 8.243501 6.909330 6.556341 5.272132 22 H 6.834105 6.291324 5.005675 4.117251 2.872194 23 H 7.139263 6.113476 4.791238 4.570655 3.417048 24 C 4.823283 3.639266 2.423148 2.791833 2.401554 25 C 3.665280 2.352044 1.403506 2.424778 2.785168 26 H 3.977263 2.549643 2.155229 3.407886 3.875012 27 H 5.776965 4.498602 3.405851 3.882861 3.394774 28 H 4.881993 4.592711 3.402323 2.146826 1.090084 29 H 2.548004 2.748420 2.175329 1.087254 2.151776 30 H 1.093798 2.022493 3.276747 3.907819 5.300559 31 H 1.099726 2.094660 2.724619 2.823215 4.160830 32 H 1.099678 2.094777 2.725660 2.825955 4.163406 33 O 7.096719 6.393788 5.054510 4.331946 3.008751 34 H 6.900415 6.161231 4.879454 4.289539 3.133354 35 H 7.082299 6.240485 4.994467 4.597433 3.543523 36 O 7.216909 6.307544 5.223683 5.101276 4.335840 37 H 6.416047 5.449357 4.437091 4.497961 3.937936 6 7 8 9 10 6 C 0.000000 7 C 1.519845 0.000000 8 C 2.526877 1.517719 0.000000 9 C 3.877348 2.558336 1.459855 0.000000 10 C 4.504729 3.036705 2.539010 1.423837 0.000000 11 C 5.887016 4.410765 3.804778 2.454895 1.384419 12 C 6.656154 5.230967 4.290560 2.833534 2.414173 13 C 6.281033 4.995637 3.777697 2.458793 2.802622 14 C 5.004543 3.830430 2.496036 1.424633 2.423688 15 H 5.054948 4.129879 2.694793 2.170952 3.414841 16 H 7.157577 5.946672 4.648963 3.445391 3.889682 17 N 8.073095 6.630423 5.720854 4.264071 3.720370 18 O 8.863622 7.473912 6.411988 4.990447 4.721946 19 O 8.618832 7.137954 6.426190 4.988803 4.123470 20 H 6.541012 5.065544 4.689380 3.441508 2.153822 21 H 4.152152 2.728075 2.782396 2.179242 1.088264 22 H 2.741524 2.168940 1.098724 2.122133 3.424063 23 H 2.126632 1.101381 2.153709 2.817914 2.805668 24 C 1.404008 2.542827 3.565882 4.838518 5.248913 25 C 2.441168 3.833134 4.749887 6.107139 6.617158 26 H 3.430665 4.708806 5.632716 6.930183 7.322753 27 H 2.161709 2.743525 3.770918 4.829495 4.969580 28 H 2.159528 2.755457 3.091861 4.343956 5.350587 29 H 3.420157 4.699238 5.183359 6.579189 7.565574 30 H 6.060499 7.570758 8.216510 9.675324 10.515811 31 H 5.130403 6.566730 7.292452 8.718092 9.567888 32 H 5.132962 6.567750 6.967957 8.411577 9.405878 33 O 2.448691 1.458472 2.417703 3.000656 3.313137 34 H 2.560801 1.982541 3.252961 3.897413 4.028362 35 H 2.784934 2.257550 1.299266 2.197075 3.108067 36 O 3.589963 3.420820 2.659977 3.354142 4.082170 37 H 3.217201 3.447373 3.047365 4.018078 4.721060 11 12 13 14 15 11 C 0.000000 12 C 1.407812 0.000000 13 C 2.442135 1.408762 0.000000 14 C 2.795090 2.409511 1.382988 0.000000 15 H 3.885661 3.395603 2.136439 1.090579 0.000000 16 H 3.424253 2.164549 1.087151 2.154291 2.470861 17 N 2.456416 1.430546 2.457684 3.717252 4.591529 18 O 3.581123 2.308579 2.740992 4.122417 4.779521 19 O 2.740279 2.308916 3.582542 4.717741 5.677891 20 H 1.087105 2.161702 3.423115 3.882085 4.972634 21 H 2.129002 3.392279 3.890747 3.419367 4.328056 22 H 4.567393 4.797689 3.998692 2.622714 2.380836 23 H 4.145853 5.187594 5.219342 4.223527 4.727221 24 C 6.615175 7.515860 7.269039 6.046172 6.165584 25 C 7.986260 8.838379 8.499567 7.223858 7.206646 26 H 8.661708 9.578846 9.318775 8.083767 8.115212 27 H 6.273599 7.297796 7.234907 6.130038 6.415271 28 H 6.614204 7.044795 6.344907 5.016252 4.706862 29 H 8.889159 9.363345 8.621279 7.251663 6.821239 30 H 11.889008 12.506892 11.848283 10.470638 10.076787 31 H 10.930625 11.532965 10.876324 9.506836 9.126393 32 H 10.745187 11.216044 10.433825 9.051712 8.551364 33 O 4.524164 5.319623 5.153916 4.125250 4.461829 34 H 5.217285 6.129878 6.069314 5.076000 5.425434 35 H 4.289071 4.749330 4.234642 3.030817 3.139013 36 O 5.110707 5.518749 5.028286 3.977395 4.009326 37 H 5.856805 6.371506 5.897820 4.770157 4.746273 16 17 18 19 20 16 H 0.000000 17 N 2.677309 0.000000 18 O 2.435730 1.245814 0.000000 19 O 3.916483 1.245822 2.177784 0.000000 20 H 4.315800 2.672447 3.911661 2.430926 0.000000 21 H 4.977719 4.583545 5.672378 4.766497 2.457998 22 H 4.687326 6.202149 6.726833 7.042188 5.531468 23 H 6.248321 6.525256 7.490672 6.866114 4.614315 24 C 8.186053 8.904265 9.767247 9.343477 7.141234 25 C 9.364040 10.238519 11.059901 10.713134 8.530334 26 H 10.204938 10.951559 11.813010 11.358202 9.126891 27 H 8.210425 8.629631 9.573613 8.948340 6.669939 28 H 7.009458 8.440640 9.014288 9.184882 7.438371 29 H 9.240748 10.778373 11.338641 11.521220 9.681038 30 H 12.508801 13.936917 14.568095 14.597321 12.579164 31 H 11.539256 12.956723 13.584067 13.622443 11.631861 32 H 11.012942 12.637208 13.172840 13.393876 11.532060 33 O 6.073237 6.641672 7.479554 7.106529 5.112023 34 H 7.007513 7.412284 8.306780 7.773011 5.668626 35 H 5.046954 6.133750 6.797537 6.828036 5.128949 36 O 5.743107 6.803294 7.417678 7.468049 5.871499 37 H 6.633912 7.685815 8.337690 8.312091 6.570840 21 22 23 24 25 21 H 0.000000 22 H 3.798315 0.000000 23 H 2.158637 3.072585 0.000000 24 C 4.705058 3.954154 2.576266 0.000000 25 C 6.098772 4.933890 3.968706 1.394636 0.000000 26 H 6.722822 5.908961 4.650730 2.166770 1.089882 27 H 4.282583 4.412841 2.316071 1.091105 2.147313 28 H 5.340614 2.503455 3.796948 3.395266 3.875132 29 H 7.423129 4.637928 5.525667 3.878845 3.419446 30 H 10.179745 7.880660 8.066688 5.647036 4.373933 31 H 9.258449 6.885386 7.191800 5.047919 4.030345 32 H 9.227225 6.477448 7.227423 5.052694 4.033606 33 O 3.037055 2.762355 2.080862 3.574545 4.741395 34 H 3.538932 3.613511 2.341359 3.455752 4.528903 35 H 3.287742 1.880508 2.541125 3.409985 4.486333 36 O 4.208048 3.092233 3.474993 3.772369 4.618930 37 H 4.674820 3.407566 3.505345 3.138386 3.802060 26 27 28 29 30 26 H 0.000000 27 H 2.483696 0.000000 28 H 4.964921 4.304201 0.000000 29 H 4.317316 4.969911 2.453054 0.000000 30 H 4.445796 6.520900 5.973273 3.634366 0.000000 31 H 4.468710 6.040917 4.670347 2.338793 1.791883 32 H 4.473973 6.048087 4.675815 2.342904 1.791813 33 O 5.656451 3.840560 2.844348 5.012295 8.125493 34 H 5.379894 3.702103 3.147283 4.996049 7.887513 35 H 5.233309 3.499990 3.734987 5.379608 8.021413 36 O 5.160840 3.735343 4.709567 5.896466 8.047421 37 H 4.282125 3.177146 4.501552 5.335982 7.198973 31 32 33 34 35 31 H 0.000000 32 H 1.798027 0.000000 33 O 6.862309 7.149330 0.000000 34 H 6.591403 7.098499 0.967223 0.000000 35 H 7.366968 6.797583 3.524841 4.223333 0.000000 36 O 7.690020 6.886120 4.795598 5.399598 1.360798 37 H 6.952707 6.136109 4.881180 5.351510 1.851212 36 37 36 O 0.000000 37 H 0.966605 0.000000 Stoichiometry C15H16NO5(1-) Framework group C1[X(C15H16NO5)] Deg. of freedom 105 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.988817 -0.962599 -0.504191 2 8 0 -6.259257 -0.122360 0.394057 3 6 0 -4.923321 0.066144 0.159951 4 6 0 -4.215111 -0.509188 -0.906353 5 6 0 -2.847439 -0.246039 -1.048792 6 6 0 -2.159844 0.582789 -0.152964 7 6 0 -0.673798 0.859637 -0.310925 8 6 0 0.176851 -0.376391 -0.082671 9 6 0 1.629549 -0.237851 -0.123318 10 6 0 2.312676 0.960463 0.229803 11 6 0 3.694708 1.028450 0.274312 12 6 0 4.459008 -0.111598 -0.038853 13 6 0 3.822272 -1.316226 -0.396692 14 6 0 2.440744 -1.366648 -0.435342 15 1 0 1.953459 -2.300865 -0.716685 16 1 0 4.420729 -2.189647 -0.643434 17 7 0 5.887453 -0.043946 -0.001039 18 8 0 6.549011 -1.061200 -0.283153 19 8 0 6.434699 1.029965 0.314098 20 1 0 4.197875 1.953890 0.542975 21 1 0 1.742925 1.856211 0.469257 22 1 0 -0.162384 -1.209271 -0.713881 23 1 0 -0.403844 1.634874 0.423359 24 6 0 -2.889469 1.154924 0.901335 25 6 0 -4.251356 0.902717 1.064626 26 1 0 -4.809636 1.352203 1.885680 27 1 0 -2.384567 1.812705 1.610496 28 1 0 -2.314090 -0.696207 -1.886151 29 1 0 -4.709405 -1.157012 -1.626159 30 1 0 -8.018034 -0.969916 -0.133985 31 1 0 -6.968666 -0.560383 -1.527525 32 1 0 -6.589433 -1.987185 -0.501211 33 8 0 -0.388180 1.382645 -1.642100 34 1 0 -0.963970 2.145219 -1.791989 35 1 0 -0.096993 -0.790087 1.118144 36 8 0 -0.375240 -1.242992 2.370832 37 1 0 -1.314341 -1.046875 2.488950 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0584983 0.0961442 0.0954861 Standard basis: Aug-CC-pVDZ (5D, 7F) There are 669 symmetry adapted cartesian basis functions of A symmetry. There are 627 symmetry adapted basis functions of A symmetry. 627 basis functions, 1079 primitive gaussians, 669 cartesian basis functions 77 alpha electrons 77 beta electrons nuclear repulsion energy 1550.4076609513 Hartrees. NAtoms= 37 NActive= 37 NUniq= 37 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 37. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 627 RedAO= T EigKep= 1.30D-06 NBF= 627 NBsUse= 626 1.00D-06 EigRej= 8.55D-07 NBFU= 626 Initial guess from the checkpoint file: "e2_adz.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= 25439232. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1307. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1699 689. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2304. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 2236 2126. Error on total polarization charges = 0.02727 SCF Done: E(RB3LYP) = -1012.24869025 A.U. after 2 cycles NFock= 2 Conv=0.28D-08 -V/T= 2.0062 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 626 NBasis= 627 NAE= 77 NBE= 77 NFC= 0 NFV= 0 NROrb= 626 NOA= 77 NOB= 77 NVA= 549 NVB= 549 **** Warning!!: The largest alpha MO coefficient is 0.11915593D+03 **** Warning!!: The smallest alpha delta epsilon is 0.94960601D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 38 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 4.23D-14 1.00D-09 XBig12= 1.14D+03 2.92D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 4.23D-14 1.00D-09 XBig12= 2.02D+02 4.39D+00. 111 vectors produced by pass 2 Test12= 4.23D-14 1.00D-09 XBig12= 4.13D+00 2.82D-01. 111 vectors produced by pass 3 Test12= 4.23D-14 1.00D-09 XBig12= 2.34D-02 1.72D-02. 111 vectors produced by pass 4 Test12= 4.23D-14 1.00D-09 XBig12= 6.69D-05 7.68D-04. 110 vectors produced by pass 5 Test12= 4.23D-14 1.00D-09 XBig12= 1.25D-07 2.77D-05. 54 vectors produced by pass 6 Test12= 4.23D-14 1.00D-09 XBig12= 1.84D-10 9.14D-07. 3 vectors produced by pass 7 Test12= 4.23D-14 1.00D-09 XBig12= 2.35D-13 3.41D-08. 2 vectors produced by pass 8 Test12= 4.23D-14 1.00D-09 XBig12= 2.94D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 9.54D-15 Solved reduced A of dimension 724 with 114 vectors. Isotropic polarizability for W= 0.000000 403.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18367 -19.17348 -19.17341 -19.14711 -19.06632 Alpha occ. eigenvalues -- -14.56024 -10.25262 -10.23767 -10.23551 -10.23517 Alpha occ. eigenvalues -- -10.21148 -10.20723 -10.20692 -10.19387 -10.19342 Alpha occ. eigenvalues -- -10.19334 -10.19311 -10.19212 -10.19005 -10.18989 Alpha occ. eigenvalues -- -10.15299 -1.21643 -1.07190 -1.04105 -1.01742 Alpha occ. eigenvalues -- -0.89062 -0.88048 -0.85998 -0.81533 -0.77733 Alpha occ. eigenvalues -- -0.76134 -0.75540 -0.74162 -0.70730 -0.67377 Alpha occ. eigenvalues -- -0.62777 -0.61861 -0.60955 -0.58531 -0.56730 Alpha occ. eigenvalues -- -0.55601 -0.53736 -0.52714 -0.51642 -0.51345 Alpha occ. eigenvalues -- -0.49788 -0.47396 -0.47062 -0.46920 -0.45772 Alpha occ. eigenvalues -- -0.45006 -0.44166 -0.43216 -0.42629 -0.41833 Alpha occ. eigenvalues -- -0.41430 -0.40287 -0.39147 -0.38065 -0.37931 Alpha occ. eigenvalues -- -0.36723 -0.36145 -0.34866 -0.34054 -0.33558 Alpha occ. eigenvalues -- -0.32522 -0.32097 -0.31725 -0.31442 -0.29131 Alpha occ. eigenvalues -- -0.28342 -0.27138 -0.26935 -0.26158 -0.23897 Alpha occ. eigenvalues -- -0.22642 -0.19085 Alpha virt. eigenvalues -- -0.09589 -0.02227 -0.02172 -0.01319 -0.00650 Alpha virt. eigenvalues -- -0.00177 -0.00036 0.00380 0.00930 0.01100 Alpha virt. eigenvalues -- 0.01722 0.02396 0.02571 0.02828 0.03203 Alpha virt. eigenvalues -- 0.03501 0.04567 0.04636 0.04750 0.05106 Alpha virt. eigenvalues -- 0.05874 0.06799 0.06941 0.07201 0.08028 Alpha virt. eigenvalues -- 0.08145 0.08269 0.08598 0.08785 0.09077 Alpha virt. eigenvalues -- 0.09263 0.09463 0.09555 0.09963 0.10139 Alpha virt. eigenvalues -- 0.10436 0.10575 0.10830 0.10920 0.11538 Alpha virt. eigenvalues -- 0.11757 0.11814 0.11970 0.12181 0.12647 Alpha virt. eigenvalues -- 0.12824 0.13066 0.13126 0.13561 0.13726 Alpha virt. eigenvalues -- 0.13927 0.14160 0.14409 0.14639 0.15121 Alpha virt. eigenvalues -- 0.15156 0.15379 0.15638 0.16037 0.16320 Alpha virt. eigenvalues -- 0.16676 0.16919 0.17402 0.17438 0.17821 Alpha virt. eigenvalues -- 0.18275 0.18595 0.19064 0.19325 0.19745 Alpha virt. eigenvalues -- 0.19817 0.20584 0.20632 0.20937 0.21285 Alpha virt. eigenvalues -- 0.21559 0.21974 0.22070 0.22382 0.22856 Alpha virt. eigenvalues -- 0.23100 0.23363 0.23539 0.24004 0.24130 Alpha virt. eigenvalues -- 0.24574 0.24715 0.24834 0.24942 0.25292 Alpha virt. eigenvalues -- 0.25351 0.25543 0.25969 0.26286 0.26331 Alpha virt. eigenvalues -- 0.26641 0.26775 0.27030 0.27319 0.27591 Alpha virt. eigenvalues -- 0.27919 0.28013 0.28353 0.28736 0.28845 Alpha virt. eigenvalues -- 0.29158 0.29722 0.30077 0.30228 0.30375 Alpha virt. eigenvalues -- 0.30471 0.30803 0.31028 0.31282 0.31528 Alpha virt. eigenvalues -- 0.31617 0.32247 0.32602 0.32791 0.33043 Alpha virt. eigenvalues -- 0.33119 0.33400 0.33815 0.34014 0.34337 Alpha virt. eigenvalues -- 0.34795 0.35181 0.35672 0.36045 0.36569 Alpha virt. eigenvalues -- 0.36935 0.37035 0.37447 0.37703 0.38081 Alpha virt. eigenvalues -- 0.38600 0.38716 0.39401 0.39623 0.40067 Alpha virt. eigenvalues -- 0.40297 0.40355 0.40900 0.41505 0.41975 Alpha virt. eigenvalues -- 0.42647 0.42718 0.42964 0.43429 0.43695 Alpha virt. eigenvalues -- 0.43725 0.44364 0.44743 0.45105 0.45229 Alpha virt. eigenvalues -- 0.45499 0.45839 0.46842 0.47206 0.48063 Alpha virt. eigenvalues -- 0.48475 0.48592 0.49396 0.49780 0.49966 Alpha virt. eigenvalues -- 0.50469 0.50906 0.51429 0.51901 0.52033 Alpha virt. eigenvalues -- 0.52375 0.53125 0.53258 0.53721 0.54053 Alpha virt. eigenvalues -- 0.54173 0.54847 0.55091 0.55601 0.55886 Alpha virt. eigenvalues -- 0.56159 0.56388 0.57086 0.57500 0.58006 Alpha virt. eigenvalues -- 0.58270 0.58621 0.58760 0.59232 0.60160 Alpha virt. eigenvalues -- 0.60339 0.60495 0.61007 0.61343 0.61531 Alpha virt. eigenvalues -- 0.61871 0.62170 0.62849 0.63153 0.63375 Alpha virt. eigenvalues -- 0.63701 0.63890 0.64467 0.64596 0.65123 Alpha virt. eigenvalues -- 0.65443 0.65573 0.65977 0.66010 0.66710 Alpha virt. eigenvalues -- 0.67046 0.67157 0.67680 0.67783 0.68226 Alpha virt. eigenvalues -- 0.68818 0.69041 0.69398 0.70026 0.70285 Alpha virt. eigenvalues -- 0.70481 0.70970 0.71546 0.72411 0.72688 Alpha virt. eigenvalues -- 0.73247 0.73570 0.73599 0.74320 0.74405 Alpha virt. eigenvalues -- 0.74867 0.75519 0.75967 0.76379 0.76852 Alpha virt. eigenvalues -- 0.77184 0.77623 0.77821 0.77972 0.78672 Alpha virt. eigenvalues -- 0.79390 0.79525 0.79992 0.80677 0.81307 Alpha virt. eigenvalues -- 0.81543 0.81901 0.82172 0.82922 0.83508 Alpha virt. eigenvalues -- 0.83843 0.84152 0.85425 0.85587 0.86345 Alpha virt. eigenvalues -- 0.87068 0.87347 0.87918 0.89120 0.89498 Alpha virt. eigenvalues -- 0.90212 0.90702 0.91316 0.91681 0.92323 Alpha virt. eigenvalues -- 0.93134 0.94329 0.94802 0.95272 0.95498 Alpha virt. eigenvalues -- 0.96403 0.97113 0.97776 0.98709 0.99585 Alpha virt. eigenvalues -- 1.00245 1.01409 1.01676 1.02311 1.02430 Alpha virt. eigenvalues -- 1.03397 1.04152 1.04537 1.04653 1.04909 Alpha virt. eigenvalues -- 1.05812 1.06305 1.06574 1.07666 1.08640 Alpha virt. eigenvalues -- 1.08810 1.09898 1.10157 1.11328 1.12009 Alpha virt. eigenvalues -- 1.12915 1.13609 1.14020 1.15054 1.15892 Alpha virt. eigenvalues -- 1.16452 1.17667 1.17840 1.18321 1.19739 Alpha virt. eigenvalues -- 1.20591 1.21023 1.21621 1.22786 1.23779 Alpha virt. eigenvalues -- 1.24938 1.25363 1.25789 1.27496 1.28154 Alpha virt. eigenvalues -- 1.29161 1.29615 1.30651 1.32090 1.32757 Alpha virt. eigenvalues -- 1.33129 1.34049 1.34469 1.34596 1.35191 Alpha virt. eigenvalues -- 1.36172 1.36450 1.37090 1.37316 1.37539 Alpha virt. eigenvalues -- 1.38852 1.39236 1.40043 1.41194 1.41597 Alpha virt. eigenvalues -- 1.42029 1.42678 1.43014 1.44130 1.44313 Alpha virt. eigenvalues -- 1.45091 1.45440 1.46646 1.47839 1.48206 Alpha virt. eigenvalues -- 1.48822 1.49329 1.50118 1.50367 1.50669 Alpha virt. eigenvalues -- 1.51324 1.51611 1.51742 1.52052 1.53032 Alpha virt. eigenvalues -- 1.53376 1.53863 1.55308 1.55815 1.56384 Alpha virt. eigenvalues -- 1.57052 1.57932 1.58303 1.58670 1.59266 Alpha virt. eigenvalues -- 1.60045 1.60592 1.61588 1.62495 1.62962 Alpha virt. eigenvalues -- 1.63637 1.64032 1.65290 1.66479 1.66709 Alpha virt. eigenvalues -- 1.67252 1.67811 1.68119 1.68764 1.69949 Alpha virt. eigenvalues -- 1.70418 1.70875 1.71055 1.71432 1.72250 Alpha virt. eigenvalues -- 1.73064 1.73472 1.74485 1.74703 1.75913 Alpha virt. eigenvalues -- 1.76145 1.77506 1.77928 1.78933 1.79534 Alpha virt. eigenvalues -- 1.80682 1.81112 1.82025 1.84118 1.85143 Alpha virt. eigenvalues -- 1.85808 1.86458 1.87381 1.88104 1.88418 Alpha virt. eigenvalues -- 1.88536 1.89949 1.90252 1.91016 1.91770 Alpha virt. eigenvalues -- 1.92363 1.93132 1.93502 1.94098 1.94930 Alpha virt. eigenvalues -- 1.95326 1.96060 1.96879 1.97065 1.97855 Alpha virt. eigenvalues -- 1.99712 1.99900 2.00642 2.01125 2.01995 Alpha virt. eigenvalues -- 2.02252 2.02736 2.03123 2.04028 2.05558 Alpha virt. eigenvalues -- 2.05911 2.06491 2.07805 2.08315 2.09108 Alpha virt. eigenvalues -- 2.09577 2.09925 2.10319 2.11062 2.11692 Alpha virt. eigenvalues -- 2.12354 2.12714 2.13271 2.14987 2.15517 Alpha virt. eigenvalues -- 2.16073 2.17448 2.18704 2.19105 2.20253 Alpha virt. eigenvalues -- 2.21202 2.22168 2.22718 2.23263 2.25751 Alpha virt. eigenvalues -- 2.27320 2.28348 2.28887 2.29872 2.30731 Alpha virt. eigenvalues -- 2.31525 2.32550 2.34465 2.34866 2.35840 Alpha virt. eigenvalues -- 2.37782 2.38667 2.39682 2.41554 2.42229 Alpha virt. eigenvalues -- 2.42496 2.43211 2.45032 2.45740 2.47705 Alpha virt. eigenvalues -- 2.48692 2.50509 2.53109 2.53684 2.54459 Alpha virt. eigenvalues -- 2.55695 2.56722 2.57175 2.57815 2.60822 Alpha virt. eigenvalues -- 2.61159 2.62508 2.65981 2.66727 2.68522 Alpha virt. eigenvalues -- 2.69393 2.71733 2.72850 2.76213 2.76778 Alpha virt. eigenvalues -- 2.78023 2.78959 2.80099 2.82009 2.84107 Alpha virt. eigenvalues -- 2.88716 2.90961 2.96232 2.98713 3.00726 Alpha virt. eigenvalues -- 3.02773 3.03835 3.05324 3.09770 3.16242 Alpha virt. eigenvalues -- 3.20272 3.27244 3.28973 3.29536 3.30220 Alpha virt. eigenvalues -- 3.30679 3.34468 3.36118 3.39175 3.39872 Alpha virt. eigenvalues -- 3.40423 3.40894 3.41837 3.43994 3.47046 Alpha virt. eigenvalues -- 3.48572 3.49874 3.50578 3.51061 3.52231 Alpha virt. eigenvalues -- 3.53789 3.55189 3.56438 3.59270 3.61631 Alpha virt. eigenvalues -- 3.62588 3.64873 3.69466 3.77345 3.78860 Alpha virt. eigenvalues -- 3.80383 3.82445 3.84296 3.98305 4.03816 Alpha virt. eigenvalues -- 4.10944 4.14336 4.53310 4.68183 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137457 0.178574 0.148431 0.022661 0.311984 -0.348933 2 O 0.178574 9.467049 -1.376253 1.067245 -0.153341 0.261525 3 C 0.148431 -1.376253 21.590726 -7.901718 5.137406 -11.339220 4 C 0.022661 1.067245 -7.901718 25.795489 -12.442280 4.403685 5 C 0.311984 -0.153341 5.137406 -12.442280 36.125265 -13.610640 6 C -0.348933 0.261525 -11.339220 4.403685 -13.610640 34.092090 7 C -0.029138 -0.019079 -0.890481 1.414908 1.961237 -6.540649 8 C 0.002103 0.003313 0.172803 -0.869487 -2.144702 2.128157 9 C -0.001878 0.002052 -0.169799 0.341537 -0.164799 0.465016 10 C -0.000148 -0.000319 0.032527 -0.183815 -0.308553 -0.814754 11 C 0.000109 0.000006 0.008727 0.019614 0.013048 0.453309 12 C -0.000012 0.000006 -0.000246 -0.005004 -0.002999 -0.146699 13 C -0.000034 -0.000013 -0.002635 0.006067 -0.023053 0.116676 14 C -0.000103 -0.000188 0.014319 -0.010817 0.246391 -0.142485 15 H -0.000000 -0.000027 -0.001747 -0.013098 -0.021075 -0.056929 16 H -0.000003 0.000001 -0.000029 0.000280 0.000866 0.004745 17 N 0.000000 -0.000000 0.000006 0.000006 0.000118 0.002389 18 O 0.000000 0.000000 0.000000 0.000010 0.000076 0.000263 19 O 0.000000 0.000000 -0.000000 -0.000003 -0.000087 0.000027 20 H 0.000007 0.000001 0.000354 0.000310 -0.004880 0.001133 21 H -0.000502 -0.000175 -0.012243 0.023220 0.190561 0.152664 22 H -0.000809 0.001505 -0.021716 0.174989 0.344215 -0.133653 23 H 0.005022 0.003589 0.161974 -0.169281 -0.888814 1.103146 24 C 0.552654 -0.207284 14.043213 -11.497421 3.565435 -20.285417 25 C -0.937162 -0.000862 -15.323207 6.484308 -10.864441 12.193474 26 H 0.070897 -0.105125 2.706418 -0.066256 0.417159 -1.543507 27 H -0.017356 -0.017454 -1.896857 0.352577 0.304279 3.034373 28 H 0.029547 0.008320 -0.502681 1.904476 -4.141032 1.387213 29 H -0.077174 -0.177172 0.867073 -3.527558 1.577579 -0.400679 30 H 0.101491 -0.469742 0.605814 -0.413910 -0.099279 0.035064 31 H 0.285875 0.109050 -0.221456 0.168814 0.127121 -0.046153 32 H 0.274093 0.114310 -0.190893 0.137307 0.068595 -0.047270 33 O -0.000061 0.000252 -0.001771 -0.180155 -0.064039 0.612859 34 H -0.000652 -0.000187 -0.029175 0.051315 0.019731 -0.210228 35 H 0.001086 0.000429 0.017579 0.002764 0.020288 0.048263 36 O 0.000287 -0.000086 0.010250 0.001919 0.030661 -0.070526 37 H -0.000687 0.000202 -0.028371 0.014990 -0.016328 0.039870 7 8 9 10 11 12 1 C -0.029138 0.002103 -0.001878 -0.000148 0.000109 -0.000012 2 O -0.019079 0.003313 0.002052 -0.000319 0.000006 0.000006 3 C -0.890481 0.172803 -0.169799 0.032527 0.008727 -0.000246 4 C 1.414908 -0.869487 0.341537 -0.183815 0.019614 -0.005004 5 C 1.961237 -2.144702 -0.164799 -0.308553 0.013048 -0.002999 6 C -6.540649 2.128157 0.465016 -0.814754 0.453309 -0.146699 7 C 27.730092 -7.121143 1.358202 -0.285109 -0.544392 0.065906 8 C -7.121143 18.169633 -2.206318 -0.928036 0.148978 -0.106521 9 C 1.358202 -2.206318 25.337781 -12.385093 5.753921 -7.131135 10 C -0.285109 -0.928036 -12.385093 31.751502 -12.215204 6.315706 11 C -0.544392 0.148978 5.753921 -12.215204 24.442556 -8.299303 12 C 0.065906 -0.106521 -7.131135 6.315706 -8.299303 14.647586 13 C -0.075242 -0.601855 5.775375 -7.527839 5.459971 -7.375458 14 C -1.515179 -2.018008 -13.466430 3.780838 -8.739985 6.972434 15 H 0.298188 0.027213 1.475015 -0.287455 0.197894 -0.657590 16 H -0.020212 0.067698 -0.742142 0.220303 -0.282475 1.070959 17 N 0.003857 0.032691 0.396262 -0.435808 0.338166 -0.601445 18 O -0.001076 -0.004396 0.020887 -0.107384 0.055723 0.069447 19 O 0.000783 -0.007168 0.048629 -0.056316 0.160376 0.002848 20 H 0.034904 0.025120 -0.729177 1.584791 -3.094651 1.299005 21 H 0.002307 0.039285 0.826081 -3.973753 1.626755 -0.593999 22 H -0.331088 -1.589433 0.255581 -0.000598 -0.084136 0.035472 23 H -4.279356 0.986246 0.135567 0.010880 0.182389 -0.066399 24 C -6.907119 1.565328 -0.843230 0.499285 -0.088988 0.020715 25 C 0.877101 -0.078422 0.124701 0.074317 -0.032913 0.002826 26 H 0.028680 0.003877 0.000683 -0.000254 0.000024 -0.000185 27 H 0.758558 0.060155 -0.024933 0.051765 -0.015146 0.000398 28 H -0.238533 0.098584 0.064152 -0.016090 0.004930 0.000064 29 H 0.108585 -0.013660 0.001151 -0.000532 -0.000077 -0.000271 30 H 0.002242 -0.000978 -0.000089 -0.000049 0.000005 -0.000001 31 H -0.010191 0.003353 -0.000316 0.000106 0.000018 0.000000 32 H -0.002240 -0.001689 0.000163 0.000017 0.000011 0.000001 33 O -1.924014 0.752279 -0.211124 0.078347 0.004812 0.002101 34 H 0.559564 -0.293026 0.065386 -0.015870 0.001269 0.000962 35 H -0.219770 0.556652 -0.159536 -0.214889 0.060089 -0.018519 36 O 0.133978 -0.330276 -0.108672 0.008277 -0.021474 0.007793 37 H 0.030835 0.003950 0.007985 -0.003583 -0.008178 0.002388 13 14 15 16 17 18 1 C -0.000034 -0.000103 -0.000000 -0.000003 0.000000 0.000000 2 O -0.000013 -0.000188 -0.000027 0.000001 -0.000000 0.000000 3 C -0.002635 0.014319 -0.001747 -0.000029 0.000006 0.000000 4 C 0.006067 -0.010817 -0.013098 0.000280 0.000006 0.000010 5 C -0.023053 0.246391 -0.021075 0.000866 0.000118 0.000076 6 C 0.116676 -0.142485 -0.056929 0.004745 0.002389 0.000263 7 C -0.075242 -1.515179 0.298188 -0.020212 0.003857 -0.001076 8 C -0.601855 -2.018008 0.027213 0.067698 0.032691 -0.004396 9 C 5.775375 -13.466430 1.475015 -0.742142 0.396262 0.020887 10 C -7.527839 3.780838 -0.287455 0.220303 -0.435808 -0.107384 11 C 5.459971 -8.739985 0.197894 -0.282475 0.338166 0.055723 12 C -7.375458 6.972434 -0.657590 1.070959 -0.601445 0.069447 13 C 23.757274 -13.558409 2.015166 -3.021085 0.304774 0.148154 14 C -13.558409 36.346412 -4.238663 1.914790 -0.552004 -0.080950 15 H 2.015166 -4.238663 3.997265 -0.313631 0.033741 -0.006161 16 H -3.021085 1.914790 -0.313631 3.171276 -0.120568 -0.037662 17 N 0.304774 -0.552004 0.033741 -0.120568 8.228585 -0.653127 18 O 0.148154 -0.080950 -0.006161 -0.037662 -0.653127 9.471755 19 O 0.056108 -0.126364 -0.001694 -0.014240 -0.607208 -0.058753 20 H -0.104108 0.176444 0.015329 -0.031849 -0.123972 -0.011391 21 H 0.162569 -0.072656 -0.051574 0.017452 0.017145 -0.003726 22 H 0.048680 0.307383 -0.228450 0.006312 -0.000519 0.000145 23 H 0.042955 -0.143456 -0.009611 0.000268 0.001188 0.000402 24 C 0.009599 -0.043396 0.031254 -0.000900 -0.000042 -0.000090 25 C 0.009680 -0.033268 0.002902 0.000124 -0.000011 -0.000005 26 H 0.000335 -0.000367 -0.000154 0.000011 0.000002 0.000000 27 H 0.000040 0.018189 0.002544 -0.000026 0.000050 -0.000005 28 H -0.006766 0.018661 -0.004704 0.000071 0.000018 0.000006 29 H 0.001358 -0.001356 0.000366 0.000021 0.000003 0.000000 30 H 0.000000 0.000014 0.000014 -0.000000 -0.000000 0.000000 31 H -0.000018 -0.000059 -0.000033 0.000000 0.000000 -0.000000 32 H -0.000022 -0.000014 -0.000018 0.000001 0.000000 -0.000000 33 O -0.005337 0.162705 -0.014856 0.001299 -0.000624 0.000042 34 H -0.000368 -0.019391 0.001387 -0.000064 -0.000061 -0.000011 35 H -0.024878 0.073023 -0.048113 0.000380 0.002465 -0.000022 36 O -0.013357 0.032581 0.000928 -0.000148 -0.000587 0.000022 37 H -0.003257 0.005730 -0.000873 -0.000299 -0.000086 -0.000002 19 20 21 22 23 24 1 C 0.000000 0.000007 -0.000502 -0.000809 0.005022 0.552654 2 O 0.000000 0.000001 -0.000175 0.001505 0.003589 -0.207284 3 C -0.000000 0.000354 -0.012243 -0.021716 0.161974 14.043213 4 C -0.000003 0.000310 0.023220 0.174989 -0.169281 -11.497421 5 C -0.000087 -0.004880 0.190561 0.344215 -0.888814 3.565435 6 C 0.000027 0.001133 0.152664 -0.133653 1.103146 -20.285417 7 C 0.000783 0.034904 0.002307 -0.331088 -4.279356 -6.907119 8 C -0.007168 0.025120 0.039285 -1.589433 0.986246 1.565328 9 C 0.048629 -0.729177 0.826081 0.255581 0.135567 -0.843230 10 C -0.056316 1.584791 -3.973753 -0.000598 0.010880 0.499285 11 C 0.160376 -3.094651 1.626755 -0.084136 0.182389 -0.088988 12 C 0.002848 1.299005 -0.593999 0.035472 -0.066399 0.020715 13 C 0.056108 -0.104108 0.162569 0.048680 0.042955 0.009599 14 C -0.126364 0.176444 -0.072656 0.307383 -0.143456 -0.043396 15 H -0.001694 0.015329 -0.051574 -0.228450 -0.009611 0.031254 16 H -0.014240 -0.031849 0.017452 0.006312 0.000268 -0.000900 17 N -0.607208 -0.123972 0.017145 -0.000519 0.001188 -0.000042 18 O -0.058753 -0.011391 -0.003726 0.000145 0.000402 -0.000090 19 O 9.444550 -0.030973 -0.010330 0.000085 0.001302 0.000032 20 H -0.030973 3.230790 -0.282262 -0.002517 0.000673 0.003592 21 H -0.010330 -0.282262 4.660263 0.042012 -0.358543 -0.247068 22 H 0.000085 -0.002517 0.042012 2.957015 0.126959 -0.197790 23 H 0.001302 0.000673 -0.358543 0.126959 4.131145 1.173319 24 C 0.000032 0.003592 -0.247068 -0.197790 1.173319 51.278018 25 C 0.000003 -0.000790 -0.015701 0.009911 -0.035279 -23.184451 26 H -0.000000 0.000005 -0.000006 0.002708 0.004732 1.981565 27 H -0.000010 -0.000938 0.032808 -0.008373 -0.390695 -6.853360 28 H -0.000012 0.000155 0.002514 -0.005942 0.016287 -0.028808 29 H 0.000000 -0.000005 -0.000001 0.006001 0.003730 -0.092165 30 H 0.000000 0.000000 -0.000051 -0.000403 0.001409 0.006931 31 H -0.000000 0.000000 0.000034 0.000642 -0.001447 0.032095 32 H -0.000000 0.000000 0.000012 -0.000596 -0.000931 0.052279 33 O 0.000033 -0.002960 0.041952 0.046091 0.163471 0.092209 34 H -0.000006 0.000700 -0.011684 -0.005684 -0.059702 -0.094127 35 H -0.000117 -0.003835 0.026067 -0.141806 -0.115922 -0.029160 36 O 0.000025 -0.000514 0.003287 0.029277 0.000267 0.008085 37 H 0.000000 0.000011 -0.006868 0.002309 0.008675 -0.079518 25 26 27 28 29 30 1 C -0.937162 0.070897 -0.017356 0.029547 -0.077174 0.101491 2 O -0.000862 -0.105125 -0.017454 0.008320 -0.177172 -0.469742 3 C -15.323207 2.706418 -1.896857 -0.502681 0.867073 0.605814 4 C 6.484308 -0.066256 0.352577 1.904476 -3.527558 -0.413910 5 C -10.864441 0.417159 0.304279 -4.141032 1.577579 -0.099279 6 C 12.193474 -1.543507 3.034373 1.387213 -0.400679 0.035064 7 C 0.877101 0.028680 0.758558 -0.238533 0.108585 0.002242 8 C -0.078422 0.003877 0.060155 0.098584 -0.013660 -0.000978 9 C 0.124701 0.000683 -0.024933 0.064152 0.001151 -0.000089 10 C 0.074317 -0.000254 0.051765 -0.016090 -0.000532 -0.000049 11 C -0.032913 0.000024 -0.015146 0.004930 -0.000077 0.000005 12 C 0.002826 -0.000185 0.000398 0.000064 -0.000271 -0.000001 13 C 0.009680 0.000335 0.000040 -0.006766 0.001358 0.000000 14 C -0.033268 -0.000367 0.018189 0.018661 -0.001356 0.000014 15 H 0.002902 -0.000154 0.002544 -0.004704 0.000366 0.000014 16 H 0.000124 0.000011 -0.000026 0.000071 0.000021 -0.000000 17 N -0.000011 0.000002 0.000050 0.000018 0.000003 -0.000000 18 O -0.000005 0.000000 -0.000005 0.000006 0.000000 0.000000 19 O 0.000003 -0.000000 -0.000010 -0.000012 0.000000 0.000000 20 H -0.000790 0.000005 -0.000938 0.000155 -0.000005 0.000000 21 H -0.015701 -0.000006 0.032808 0.002514 -0.000001 -0.000051 22 H 0.009911 0.002708 -0.008373 -0.005942 0.006001 -0.000403 23 H -0.035279 0.004732 -0.390695 0.016287 0.003730 0.001409 24 C -23.184451 1.981565 -6.853360 -0.028808 -0.092165 0.006931 25 C 38.208369 -4.568941 2.583637 -0.020842 0.019259 0.079738 26 H -4.568941 3.366072 -0.312873 0.023984 -0.063852 -0.013818 27 H 2.583637 -0.312873 4.643796 -0.059780 0.025735 -0.001108 28 H -0.020842 0.023984 -0.059780 4.065131 -0.435063 -0.001645 29 H 0.019259 -0.063852 0.025735 -0.435063 4.541314 0.051103 30 H 0.079738 -0.013818 -0.001108 -0.001645 0.051103 2.844285 31 H -0.083763 0.013875 -0.001734 0.005325 -0.097673 -0.581273 32 H -0.052824 0.012800 -0.001085 0.006585 -0.087208 -0.580296 33 O 0.019153 -0.000812 -0.000029 -0.047980 0.001268 0.000012 34 H 0.046703 -0.000249 0.006086 0.006801 0.000949 -0.000001 35 H -0.054007 0.003042 -0.000214 -0.000650 -0.002536 -0.000238 36 O -0.016325 0.000308 -0.004341 0.000151 0.000255 0.000013 37 H 0.045031 -0.003004 0.000542 -0.001597 0.000971 0.000231 31 32 33 34 35 36 1 C 0.285875 0.274093 -0.000061 -0.000652 0.001086 0.000287 2 O 0.109050 0.114310 0.000252 -0.000187 0.000429 -0.000086 3 C -0.221456 -0.190893 -0.001771 -0.029175 0.017579 0.010250 4 C 0.168814 0.137307 -0.180155 0.051315 0.002764 0.001919 5 C 0.127121 0.068595 -0.064039 0.019731 0.020288 0.030661 6 C -0.046153 -0.047270 0.612859 -0.210228 0.048263 -0.070526 7 C -0.010191 -0.002240 -1.924014 0.559564 -0.219770 0.133978 8 C 0.003353 -0.001689 0.752279 -0.293026 0.556652 -0.330276 9 C -0.000316 0.000163 -0.211124 0.065386 -0.159536 -0.108672 10 C 0.000106 0.000017 0.078347 -0.015870 -0.214889 0.008277 11 C 0.000018 0.000011 0.004812 0.001269 0.060089 -0.021474 12 C 0.000000 0.000001 0.002101 0.000962 -0.018519 0.007793 13 C -0.000018 -0.000022 -0.005337 -0.000368 -0.024878 -0.013357 14 C -0.000059 -0.000014 0.162705 -0.019391 0.073023 0.032581 15 H -0.000033 -0.000018 -0.014856 0.001387 -0.048113 0.000928 16 H 0.000000 0.000001 0.001299 -0.000064 0.000380 -0.000148 17 N 0.000000 0.000000 -0.000624 -0.000061 0.002465 -0.000587 18 O -0.000000 -0.000000 0.000042 -0.000011 -0.000022 0.000022 19 O -0.000000 -0.000000 0.000033 -0.000006 -0.000117 0.000025 20 H 0.000000 0.000000 -0.002960 0.000700 -0.003835 -0.000514 21 H 0.000034 0.000012 0.041952 -0.011684 0.026067 0.003287 22 H 0.000642 -0.000596 0.046091 -0.005684 -0.141806 0.029277 23 H -0.001447 -0.000931 0.163471 -0.059702 -0.115922 0.000267 24 C 0.032095 0.052279 0.092209 -0.094127 -0.029160 0.008085 25 C -0.083763 -0.052824 0.019153 0.046703 -0.054007 -0.016325 26 H 0.013875 0.012800 -0.000812 -0.000249 0.003042 0.000308 27 H -0.001734 -0.001085 -0.000029 0.006086 -0.000214 -0.004341 28 H 0.005325 0.006585 -0.047980 0.006801 -0.000650 0.000151 29 H -0.097673 -0.087208 0.001268 0.000949 -0.002536 0.000255 30 H -0.581273 -0.580296 0.000012 -0.000001 -0.000238 0.000013 31 H 1.633357 -0.146234 -0.000018 -0.000121 0.000250 0.000004 32 H -0.146234 1.639705 -0.000063 0.000024 0.000461 0.000043 33 O -0.000018 -0.000063 9.006512 0.192225 0.025637 -0.007068 34 H -0.000121 0.000024 0.192225 0.671417 -0.007261 0.001355 35 H 0.000250 0.000461 0.025637 -0.007261 1.028163 -0.004042 36 O 0.000004 0.000043 -0.007068 0.001355 -0.004042 8.813681 37 H -0.000032 -0.000578 -0.000269 0.000151 0.000791 0.273290 37 1 C -0.000687 2 O 0.000202 3 C -0.028371 4 C 0.014990 5 C -0.016328 6 C 0.039870 7 C 0.030835 8 C 0.003950 9 C 0.007985 10 C -0.003583 11 C -0.008178 12 C 0.002388 13 C -0.003257 14 C 0.005730 15 H -0.000873 16 H -0.000299 17 N -0.000086 18 O -0.000002 19 O 0.000000 20 H 0.000011 21 H -0.006868 22 H 0.002309 23 H 0.008675 24 C -0.079518 25 C 0.045031 26 H -0.003004 27 H 0.000542 28 H -0.001597 29 H 0.000971 30 H 0.000231 31 H -0.000032 32 H -0.000578 33 O -0.000269 34 H 0.000151 35 H 0.000791 36 O 0.273290 37 H 0.752914 Mulliken charges: 1 1 C 1.292373 2 O -0.690119 3 C 0.392879 4 C 0.892315 5 C 0.488329 6 C 1.201801 7 C 1.584081 8 C -0.532296 9 C 1.888544 10 C 1.352786 11 C 0.494223 12 C 0.489169 13 C 0.428954 14 C 0.693636 15 H -1.142753 16 H -0.891524 17 N 0.734597 18 O -0.802172 19 O -0.801520 20 H -0.948504 21 H -1.225846 22 H -0.643777 23 H -0.746160 24 C 1.764729 25 C 0.521980 26 H -0.957772 27 H -1.269215 28 H -1.130852 29 H -1.229743 30 H -0.565488 31 H -0.189401 32 H -0.194448 33 O -0.742078 34 H 0.121844 35 H 0.178085 36 O -0.779321 37 H -0.037335 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.343036 2 O -0.690119 3 C 0.392879 4 C -0.337428 5 C -0.642523 6 C 1.201801 7 C 0.837921 8 C -0.997989 9 C 1.888544 10 C 0.126941 11 C -0.454280 12 C 0.489169 13 C -0.462571 14 C -0.449117 17 N 0.734597 18 O -0.802172 19 O -0.801520 24 C 0.495514 25 C -0.435793 33 O -0.620234 36 O -0.816656 APT charges: 1 1 C 0.635872 2 O -1.197121 3 C 0.835580 4 C -0.243610 5 C 0.051459 6 C -0.164482 7 C 1.039613 8 C -1.360985 9 C 1.149160 10 C -0.538586 11 C 0.493733 12 C -1.215120 13 C 0.470287 14 C -0.539733 15 H 0.041401 16 H 0.101510 17 N 2.967786 18 O -1.344093 19 O -1.337133 20 H 0.100688 21 H 0.055584 22 H 0.017310 23 H -0.089599 24 C 0.055730 25 C -0.212913 26 H 0.052615 27 H 0.043286 28 H 0.058365 29 H 0.064483 30 H -0.007533 31 H -0.039763 32 H -0.039059 33 O -0.950956 34 H 0.297735 35 H 1.043463 36 O -1.504471 37 H 0.209496 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549517 2 O -1.197121 3 C 0.835580 4 C -0.179127 5 C 0.109824 6 C -0.164482 7 C 0.950014 8 C -0.300211 9 C 1.149160 10 C -0.483002 11 C 0.594422 12 C -1.215120 13 C 0.571798 14 C -0.498332 17 N 2.967786 18 O -1.344093 19 O -1.337133 24 C 0.099016 25 C -0.160298 33 O -0.653221 36 O -1.294975 Electronic spatial extent (au): = 10789.0305 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -14.9417 Y= 3.3619 Z= -7.0210 Tot= 16.8479 Quadrupole moment (field-independent basis, Debye-Ang): XX= -207.8624 YY= -127.8127 ZZ= -148.3763 XY= 5.2011 XZ= 8.5003 YZ= 15.4054 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.5119 YY= 33.5377 ZZ= 12.9742 XY= 5.2011 XZ= 8.5003 YZ= 15.4054 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -782.0897 YYY= 22.4992 ZZZ= -51.8513 XYY= -17.5917 XXY= -58.0378 XXZ= -54.8191 XZZ= -11.1045 YZZ= 29.1720 YYZ= -23.3032 XYZ= -14.5983 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16511.9786 YYYY= -814.3101 ZZZZ= -911.7896 XXXY= 440.4077 XXXZ= 331.3848 YYYX= 0.4131 YYYZ= 29.5806 ZZZX= 3.2020 ZZZY= 77.1696 XXYY= -2314.5703 XXZZ= -2203.7610 YYZZ= -291.7092 XXYZ= 30.8090 YYXZ= 9.1930 ZZXY= -9.5605 N-N= 1.550407660951D+03 E-N=-5.482260065825D+03 KE= 1.005984352736D+03 Exact polarizability: 650.304 44.510 290.706 -56.689 24.763 269.493 Approx polarizability: 704.149 48.740 345.773 -63.541 41.585 304.474 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 ----1147.1103 -19.3327 -2.1831 -0.0011 -0.0010 -0.0002 Low frequencies --- 1.9649 21.5049 24.0491 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 682.3727434 556.4699759 407.0539996 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 -- -1147.1103 20.2922 23.9174 Red. masses -- 1.1681 5.3586 4.8877 Frc consts -- 0.9056 0.0013 0.0016 IR Inten -- 19823.2847 3.9322 1.6974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.03 -0.20 0.00 0.01 0.09 2 8 -0.00 -0.00 0.00 -0.01 -0.08 -0.09 0.06 -0.10 0.15 3 6 0.00 -0.00 0.00 -0.00 -0.05 -0.05 0.03 -0.05 0.07 4 6 0.00 0.00 0.00 0.01 0.07 -0.10 -0.04 0.11 -0.07 5 6 -0.00 0.00 -0.00 0.01 0.10 -0.06 -0.05 0.15 -0.13 6 6 0.00 -0.00 0.00 -0.00 0.00 0.04 0.00 0.03 -0.07 7 6 0.01 -0.01 0.01 -0.00 0.02 0.09 -0.00 0.04 -0.12 8 6 0.03 0.01 -0.02 -0.01 0.02 0.13 -0.01 0.04 -0.09 9 6 -0.05 -0.01 0.01 -0.01 0.00 0.08 -0.01 0.03 -0.07 10 6 0.01 0.01 0.00 0.01 0.01 0.02 -0.00 0.03 -0.09 11 6 -0.01 0.00 0.00 0.01 -0.00 -0.04 -0.00 0.02 -0.04 12 6 0.02 0.00 0.00 -0.01 -0.02 -0.03 -0.01 -0.01 0.03 13 6 -0.01 -0.00 -0.00 -0.03 -0.02 0.03 -0.01 -0.01 0.04 14 6 0.01 -0.01 0.00 -0.03 -0.02 0.09 -0.01 0.01 -0.01 15 1 0.01 -0.01 -0.00 -0.05 -0.02 0.14 -0.01 0.00 0.01 16 1 -0.01 -0.00 -0.01 -0.04 -0.04 0.04 -0.01 -0.03 0.09 17 7 -0.03 -0.00 -0.00 -0.00 -0.02 -0.10 -0.01 -0.03 0.09 18 8 0.01 -0.01 -0.00 -0.02 -0.04 -0.09 -0.01 -0.05 0.15 19 8 0.01 0.01 0.00 0.02 -0.01 -0.16 -0.00 -0.02 0.07 20 1 -0.01 0.00 -0.00 0.03 0.00 -0.08 0.00 0.02 -0.06 21 1 0.01 0.01 0.00 0.03 0.02 0.01 0.00 0.05 -0.14 22 1 -0.03 -0.07 0.14 -0.04 -0.01 0.18 -0.01 0.03 -0.08 23 1 -0.00 0.01 -0.00 -0.03 0.02 0.09 0.01 0.06 -0.15 24 6 -0.00 -0.00 -0.00 -0.02 -0.12 0.10 0.07 -0.12 0.06 25 6 -0.00 -0.00 0.00 -0.02 -0.15 0.06 0.09 -0.16 0.13 26 1 -0.00 0.00 -0.00 -0.03 -0.24 0.10 0.15 -0.28 0.23 27 1 -0.00 0.00 -0.00 -0.03 -0.20 0.18 0.12 -0.21 0.11 28 1 0.00 0.00 0.00 0.03 0.20 -0.10 -0.11 0.27 -0.23 29 1 -0.00 0.00 -0.00 0.02 0.15 -0.18 -0.08 0.20 -0.12 30 1 -0.00 -0.00 -0.00 -0.00 -0.01 -0.22 0.03 -0.06 0.17 31 1 0.00 -0.00 -0.00 0.02 0.16 -0.15 -0.09 0.15 0.14 32 1 -0.00 -0.00 -0.00 0.00 0.03 -0.32 0.02 0.01 -0.09 33 8 -0.00 0.00 -0.00 0.04 0.01 0.09 -0.02 -0.01 -0.14 34 1 -0.01 0.00 0.00 0.04 0.01 0.07 -0.02 -0.01 -0.15 35 1 -0.18 -0.31 0.91 0.02 0.10 0.16 -0.02 0.06 -0.09 36 8 0.02 0.02 -0.07 0.04 0.22 0.21 -0.05 0.09 -0.08 37 1 0.02 0.01 -0.05 0.04 0.22 0.20 -0.02 0.24 -0.06 4 5 6 A A A Frequencies -- 33.6205 38.5344 49.6646 Red. masses -- 5.0521 6.0335 7.3758 Frc consts -- 0.0034 0.0053 0.0107 IR Inten -- 1.7391 2.0335 21.0894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.28 -0.07 -0.04 0.09 0.03 -0.07 0.07 -0.06 2 8 -0.03 0.13 0.00 0.00 0.04 0.03 -0.06 0.02 -0.02 3 6 -0.02 0.04 0.01 0.00 0.01 0.01 -0.05 -0.01 -0.00 4 6 -0.06 0.05 -0.02 -0.03 -0.01 -0.00 -0.04 -0.04 0.02 5 6 -0.04 -0.02 -0.02 -0.03 -0.04 -0.03 -0.03 -0.05 0.03 6 6 0.01 -0.09 0.01 0.01 -0.05 -0.04 -0.04 -0.04 0.02 7 6 0.01 -0.12 -0.01 0.01 -0.07 -0.07 -0.04 -0.01 -0.00 8 6 0.02 -0.11 0.01 0.01 -0.06 0.01 -0.00 0.01 -0.05 9 6 0.02 -0.07 0.02 0.01 -0.05 0.01 -0.01 0.03 -0.12 10 6 -0.02 -0.03 -0.04 -0.01 -0.08 0.16 -0.01 0.03 -0.12 11 6 -0.03 0.03 -0.05 -0.02 -0.05 0.17 -0.01 0.01 -0.07 12 6 0.01 0.04 0.01 0.01 0.01 0.01 -0.01 -0.00 -0.03 13 6 0.06 -0.00 0.08 0.03 0.04 -0.15 -0.01 0.02 -0.08 14 6 0.06 -0.06 0.08 0.03 0.01 -0.14 -0.01 0.03 -0.13 15 1 0.09 -0.09 0.13 0.05 0.04 -0.26 -0.01 0.04 -0.15 16 1 0.09 0.00 0.12 0.05 0.09 -0.28 -0.01 0.01 -0.07 17 7 0.01 0.10 -0.01 0.00 0.03 0.01 -0.01 -0.04 0.09 18 8 0.05 0.11 0.06 0.03 0.12 -0.23 -0.02 -0.05 0.12 19 8 -0.03 0.15 -0.09 -0.02 -0.02 0.24 -0.01 -0.06 0.17 20 1 -0.06 0.06 -0.10 -0.04 -0.08 0.30 -0.01 0.00 -0.04 21 1 -0.05 -0.03 -0.09 -0.03 -0.12 0.29 -0.01 0.04 -0.14 22 1 0.04 -0.12 0.01 0.02 -0.09 0.04 -0.03 -0.01 -0.01 23 1 0.02 -0.10 -0.03 0.01 -0.02 -0.12 -0.04 -0.02 0.01 24 6 0.05 -0.11 0.05 0.04 -0.04 -0.02 -0.04 -0.03 0.01 25 6 0.04 -0.04 0.05 0.04 -0.01 0.00 -0.05 -0.01 0.00 26 1 0.07 -0.05 0.08 0.06 -0.00 0.02 -0.05 0.00 -0.01 27 1 0.09 -0.17 0.07 0.07 -0.05 -0.03 -0.05 -0.02 0.01 28 1 -0.08 -0.01 -0.04 -0.05 -0.04 -0.04 -0.03 -0.07 0.04 29 1 -0.10 0.11 -0.04 -0.06 0.01 0.00 -0.04 -0.04 0.02 30 1 -0.11 0.34 -0.08 -0.04 0.12 0.04 -0.08 0.11 -0.09 31 1 -0.06 0.36 -0.04 -0.04 0.11 0.03 -0.02 0.08 -0.05 32 1 -0.21 0.24 -0.16 -0.08 0.07 0.00 -0.11 0.05 -0.06 33 8 -0.01 -0.15 -0.03 0.01 -0.17 -0.10 -0.10 0.04 0.00 34 1 -0.01 -0.16 -0.04 0.01 -0.18 -0.16 -0.12 0.02 0.04 35 1 0.02 -0.12 0.01 -0.01 0.04 0.05 0.17 0.04 -0.01 36 8 0.03 -0.16 -0.01 -0.05 0.22 0.09 0.51 0.10 0.09 37 1 0.03 -0.19 0.00 -0.02 0.34 0.07 0.41 -0.42 0.16 7 8 9 A A A Frequencies -- 73.0093 81.5042 93.0089 Red. masses -- 3.6772 5.8679 3.4597 Frc consts -- 0.0115 0.0230 0.0176 IR Inten -- 9.7126 1.6282 1.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.12 0.10 -0.01 0.05 -0.06 0.04 -0.13 0.11 2 8 0.01 0.01 0.00 0.00 -0.03 0.00 -0.03 0.11 -0.07 3 6 0.00 0.05 -0.04 0.00 -0.03 0.02 -0.02 0.08 -0.05 4 6 -0.03 0.12 -0.09 0.02 -0.04 0.03 -0.02 0.10 -0.06 5 6 -0.03 0.12 -0.11 0.01 -0.03 0.04 -0.01 0.05 -0.03 6 6 -0.01 0.06 -0.07 -0.00 -0.00 0.02 0.01 -0.03 0.02 7 6 0.00 0.02 -0.04 -0.01 0.02 0.01 0.02 -0.07 0.06 8 6 -0.03 0.01 0.05 0.01 0.03 0.01 -0.00 -0.10 -0.03 9 6 -0.03 -0.01 0.07 0.01 0.03 -0.00 -0.00 -0.10 -0.06 10 6 -0.03 -0.01 0.07 0.02 0.08 -0.21 -0.04 -0.06 -0.11 11 6 -0.03 -0.01 0.06 0.02 0.06 -0.19 -0.04 -0.02 -0.09 12 6 -0.03 -0.01 0.04 0.01 0.01 -0.01 -0.01 -0.01 -0.04 13 6 -0.04 -0.01 0.08 -0.00 -0.04 0.17 0.03 -0.04 -0.02 14 6 -0.04 -0.02 0.10 -0.00 -0.03 0.19 0.03 -0.08 -0.03 15 1 -0.04 -0.02 0.12 -0.01 -0.08 0.37 0.06 -0.11 -0.01 16 1 -0.04 -0.02 0.08 -0.01 -0.09 0.32 0.06 -0.03 0.01 17 7 -0.03 0.01 -0.02 0.01 -0.01 -0.00 -0.01 0.04 0.02 18 8 -0.03 0.04 -0.12 0.00 0.06 -0.29 0.04 0.07 0.03 19 8 -0.03 0.00 0.00 0.02 -0.10 0.29 -0.07 0.05 0.07 20 1 -0.03 -0.00 0.04 0.04 0.10 -0.35 -0.07 -0.00 -0.12 21 1 -0.03 -0.01 0.07 0.03 0.14 -0.40 -0.06 -0.07 -0.15 22 1 -0.03 -0.00 0.06 0.01 0.02 0.03 -0.03 -0.09 -0.04 23 1 0.00 0.05 -0.08 -0.01 0.03 0.00 0.03 -0.15 0.14 24 6 0.01 0.03 -0.04 -0.01 0.00 0.01 0.01 -0.04 0.03 25 6 0.02 0.02 -0.02 -0.01 -0.01 0.01 0.00 0.02 -0.00 26 1 0.03 -0.02 0.01 -0.02 -0.00 0.00 0.01 0.00 0.01 27 1 0.03 -0.01 -0.01 -0.02 0.02 0.01 0.03 -0.09 0.07 28 1 -0.04 0.16 -0.14 0.02 -0.04 0.05 -0.02 0.06 -0.04 29 1 -0.04 0.15 -0.11 0.03 -0.06 0.04 -0.04 0.15 -0.10 30 1 0.07 -0.21 0.18 -0.02 0.08 -0.09 0.05 -0.19 0.16 31 1 -0.08 -0.18 0.08 0.04 0.10 -0.04 -0.06 -0.31 0.04 32 1 0.16 -0.08 0.14 -0.06 0.03 -0.09 0.17 -0.08 0.27 33 8 0.07 -0.08 -0.07 -0.03 0.02 0.00 0.05 0.06 0.12 34 1 0.09 -0.07 -0.14 -0.04 0.02 0.01 0.08 0.10 0.20 35 1 -0.01 -0.01 0.06 -0.00 0.02 -0.01 0.02 -0.07 -0.02 36 8 0.17 -0.11 0.05 -0.05 -0.05 -0.03 -0.01 0.05 0.02 37 1 0.05 -0.66 0.02 -0.03 0.04 -0.03 0.09 0.50 0.14 10 11 12 A A A Frequencies -- 113.0019 114.4822 129.5599 Red. masses -- 1.4819 3.4626 6.1877 Frc consts -- 0.0111 0.0267 0.0612 IR Inten -- 105.5782 14.0027 8.6370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 0.03 0.10 -0.06 -0.12 0.01 0.09 2 8 -0.02 0.02 -0.03 0.09 -0.13 0.10 -0.07 0.05 -0.00 3 6 -0.02 0.01 -0.01 0.06 -0.04 0.03 -0.06 -0.02 -0.02 4 6 -0.01 0.01 -0.01 0.05 -0.05 0.03 -0.08 -0.04 -0.02 5 6 -0.01 0.01 -0.00 0.04 -0.00 -0.01 -0.07 -0.07 -0.04 6 6 -0.01 -0.00 0.01 0.02 0.06 -0.05 -0.03 -0.08 -0.05 7 6 -0.01 0.01 -0.01 0.03 0.02 -0.02 -0.03 -0.01 -0.05 8 6 0.01 0.03 0.02 -0.05 -0.04 -0.05 0.03 0.01 -0.19 9 6 0.01 0.04 0.02 -0.05 -0.07 -0.02 0.04 -0.00 -0.01 10 6 0.02 0.03 0.03 -0.08 -0.07 0.01 0.04 -0.04 0.10 11 6 0.02 0.02 0.02 -0.08 -0.05 0.03 0.05 -0.06 0.18 12 6 0.01 0.01 0.01 -0.07 -0.03 0.03 0.05 -0.06 0.18 13 6 -0.00 0.02 0.01 -0.04 -0.05 0.04 0.05 -0.06 0.21 14 6 -0.00 0.03 0.01 -0.04 -0.07 0.02 0.05 -0.04 0.12 15 1 -0.01 0.04 0.01 -0.02 -0.08 0.02 0.06 -0.04 0.12 16 1 -0.01 0.02 -0.00 -0.02 -0.04 0.05 0.05 -0.08 0.26 17 7 0.01 -0.01 -0.00 -0.07 0.03 0.00 0.06 -0.01 -0.01 18 8 -0.01 -0.02 -0.01 -0.03 0.06 -0.02 0.06 0.02 -0.12 19 8 0.04 -0.02 -0.01 -0.12 0.05 -0.02 0.07 0.02 -0.12 20 1 0.03 0.01 0.03 -0.10 -0.04 0.03 0.04 -0.06 0.20 21 1 0.03 0.03 0.04 -0.09 -0.08 -0.00 0.04 -0.03 0.07 22 1 0.02 0.02 0.03 -0.07 -0.01 -0.07 0.08 0.04 -0.26 23 1 -0.02 0.05 -0.05 0.04 -0.04 0.03 -0.06 -0.10 0.06 24 6 -0.01 -0.01 0.01 0.02 0.09 -0.07 -0.02 -0.08 -0.04 25 6 -0.02 -0.01 0.00 0.04 0.04 -0.03 -0.02 -0.05 -0.02 26 1 -0.02 -0.01 0.00 0.04 0.06 -0.04 0.00 -0.04 -0.01 27 1 -0.02 -0.01 0.02 0.02 0.15 -0.12 -0.00 -0.10 -0.04 28 1 -0.01 0.01 -0.00 0.04 -0.03 0.01 -0.10 -0.08 -0.05 29 1 -0.01 0.02 -0.02 0.06 -0.10 0.08 -0.10 -0.03 -0.02 30 1 -0.01 -0.03 0.00 0.02 0.11 -0.07 -0.11 0.06 0.13 31 1 -0.01 -0.06 -0.01 0.07 0.29 0.02 -0.15 -0.08 0.06 32 1 0.01 -0.02 0.04 -0.06 0.06 -0.25 -0.15 -0.00 0.15 33 8 -0.04 -0.05 -0.04 0.09 0.08 0.02 -0.09 0.22 0.03 34 1 -0.05 -0.07 -0.07 0.16 0.14 0.07 -0.11 0.23 0.18 35 1 0.02 0.01 0.02 -0.02 -0.03 -0.05 0.03 0.01 -0.23 36 8 0.05 -0.10 -0.02 0.09 -0.02 -0.01 0.09 0.14 -0.13 37 1 0.29 0.82 0.40 0.25 0.55 0.32 0.09 0.11 -0.12 13 14 15 A A A Frequencies -- 156.4984 179.0300 229.1760 Red. masses -- 4.8991 4.8558 2.7242 Frc consts -- 0.0707 0.0917 0.0843 IR Inten -- 6.8673 1.2144 0.4779 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.05 -0.10 -0.06 0.06 0.12 -0.08 -0.01 0.02 2 8 0.03 0.14 -0.14 0.04 0.16 -0.06 -0.04 0.01 -0.02 3 6 0.08 0.03 0.04 0.07 -0.06 -0.03 -0.02 -0.06 0.02 4 6 0.10 -0.02 0.09 0.05 -0.13 -0.01 0.00 -0.05 0.03 5 6 0.09 -0.01 0.11 0.05 -0.12 -0.06 -0.01 0.05 -0.01 6 6 0.05 0.02 0.10 0.04 -0.07 -0.10 -0.02 0.08 -0.03 7 6 0.01 0.04 -0.04 0.02 0.01 -0.02 -0.00 0.10 -0.02 8 6 -0.02 0.02 -0.09 -0.01 0.03 0.04 -0.02 0.08 0.05 9 6 -0.03 -0.02 -0.04 -0.03 0.06 0.04 -0.00 -0.00 0.02 10 6 -0.05 -0.03 0.01 -0.05 0.08 0.02 0.05 -0.03 0.01 11 6 -0.06 -0.04 0.06 -0.05 0.08 -0.01 0.05 -0.09 -0.03 12 6 -0.06 -0.04 0.06 -0.07 0.07 -0.02 0.03 -0.09 -0.05 13 6 -0.05 -0.04 0.06 -0.07 0.07 -0.02 -0.01 -0.08 -0.04 14 6 -0.05 -0.04 0.01 -0.06 0.06 0.02 -0.03 -0.03 0.00 15 1 -0.05 -0.03 -0.00 -0.08 0.07 0.02 -0.06 -0.01 0.01 16 1 -0.04 -0.04 0.08 -0.06 0.08 -0.03 -0.05 -0.10 -0.06 17 7 -0.07 0.01 0.00 -0.08 -0.01 -0.01 0.04 -0.00 -0.01 18 8 -0.05 0.03 -0.03 -0.15 -0.06 -0.00 0.15 0.07 0.03 19 8 -0.10 0.03 -0.03 -0.01 -0.05 0.01 -0.08 0.05 0.02 20 1 -0.06 -0.04 0.08 -0.03 0.08 -0.02 0.08 -0.10 -0.04 21 1 -0.06 -0.03 0.00 -0.06 0.07 0.02 0.10 -0.01 0.03 22 1 -0.05 0.05 -0.10 0.02 0.01 0.04 -0.06 0.07 0.09 23 1 0.10 0.07 -0.11 -0.07 -0.01 0.04 -0.02 0.14 -0.06 24 6 0.07 -0.04 0.15 0.10 -0.14 -0.04 -0.04 0.01 0.00 25 6 0.07 -0.05 0.12 0.11 -0.14 0.00 -0.02 -0.07 0.03 26 1 0.05 -0.07 0.12 0.14 -0.16 0.03 -0.02 -0.10 0.05 27 1 0.07 -0.07 0.17 0.13 -0.17 -0.04 -0.06 0.01 0.02 28 1 0.11 0.01 0.11 0.03 -0.14 -0.06 -0.01 0.07 -0.02 29 1 0.12 -0.01 0.07 0.02 -0.15 0.02 0.03 -0.09 0.05 30 1 0.13 0.02 -0.28 -0.08 0.35 0.06 -0.17 0.40 -0.22 31 1 0.37 -0.27 -0.18 0.07 -0.22 0.01 0.28 -0.28 -0.08 32 1 0.21 -0.04 0.19 -0.24 -0.01 0.42 -0.37 -0.12 0.38 33 8 -0.15 -0.04 -0.11 0.17 0.08 0.04 0.04 0.03 -0.05 34 1 -0.20 -0.07 -0.10 0.23 0.13 0.05 0.09 0.06 -0.09 35 1 -0.01 0.03 -0.11 -0.02 0.02 0.04 -0.03 0.08 0.07 36 8 0.03 0.05 -0.07 -0.00 -0.02 0.02 -0.01 -0.03 0.02 37 1 0.00 -0.06 -0.09 0.00 0.00 0.06 0.00 -0.03 0.08 16 17 18 A A A Frequencies -- 249.9725 270.9959 280.6789 Red. masses -- 1.9869 2.0816 4.8828 Frc consts -- 0.0732 0.0901 0.2266 IR Inten -- 4.3241 12.5637 6.5246 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 -0.06 0.02 -0.03 -0.06 -0.16 0.01 0.08 2 8 -0.04 -0.04 0.03 -0.09 0.06 -0.04 0.02 -0.04 -0.03 3 6 -0.04 0.01 0.06 -0.05 -0.00 0.06 0.02 -0.04 -0.07 4 6 -0.05 0.03 0.04 -0.04 -0.04 0.09 0.08 0.00 -0.06 5 6 -0.06 0.05 -0.01 -0.04 -0.03 0.05 0.09 0.05 0.04 6 6 -0.03 0.03 -0.01 -0.02 0.03 -0.02 0.03 0.05 0.09 7 6 0.00 -0.05 -0.01 0.01 0.03 -0.04 0.04 0.01 0.08 8 6 -0.01 -0.06 -0.04 -0.00 0.03 -0.01 0.03 0.01 0.03 9 6 -0.00 -0.02 -0.03 -0.00 0.02 -0.02 0.01 0.05 -0.16 10 6 -0.03 -0.00 -0.02 0.01 0.01 -0.02 0.01 0.07 -0.19 11 6 -0.03 0.04 0.02 0.01 -0.01 0.01 -0.00 -0.02 0.09 12 6 0.01 0.05 0.04 0.00 -0.02 0.03 -0.02 -0.07 0.26 13 6 0.03 0.05 0.03 -0.01 -0.01 0.01 -0.01 -0.03 0.09 14 6 0.04 0.00 -0.01 -0.01 0.02 -0.02 -0.00 0.05 -0.19 15 1 0.08 -0.01 -0.02 -0.02 0.03 -0.04 -0.01 0.10 -0.32 16 1 0.06 0.06 0.04 -0.02 -0.02 0.01 -0.00 -0.03 0.12 17 7 0.01 0.01 0.01 0.01 -0.01 0.01 -0.03 -0.02 0.07 18 8 -0.06 -0.03 -0.02 0.02 0.01 -0.01 -0.03 0.02 -0.08 19 8 0.09 -0.03 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.08 20 1 -0.06 0.06 0.03 0.02 -0.02 0.01 0.01 -0.03 0.11 21 1 -0.05 -0.02 -0.04 0.03 0.03 -0.04 0.01 0.10 -0.32 22 1 0.01 -0.05 -0.07 -0.01 0.02 -0.00 -0.04 0.01 0.07 23 1 0.03 -0.07 0.01 -0.01 0.04 -0.04 0.08 0.05 0.03 24 6 -0.02 0.03 0.00 -0.02 -0.01 0.01 -0.03 0.03 0.06 25 6 -0.03 0.02 0.04 -0.02 -0.04 0.07 -0.04 -0.02 -0.05 26 1 0.00 0.03 0.05 0.02 -0.04 0.10 -0.11 -0.05 -0.08 27 1 -0.01 0.02 0.00 -0.01 -0.01 0.01 -0.10 0.04 0.10 28 1 -0.09 0.05 -0.02 -0.07 -0.07 0.05 0.15 0.09 0.07 29 1 -0.04 0.00 0.07 -0.04 -0.04 0.10 0.13 -0.00 -0.09 30 1 -0.08 0.31 -0.43 0.08 -0.42 0.12 -0.12 0.17 0.18 31 1 0.50 -0.25 -0.14 -0.28 0.16 0.01 -0.20 -0.04 0.05 32 1 -0.21 -0.14 0.29 0.33 0.10 -0.31 -0.29 -0.04 0.09 33 8 0.08 -0.05 0.01 0.15 -0.03 -0.03 0.07 -0.13 0.04 34 1 0.26 0.10 0.06 0.52 0.26 0.04 0.06 -0.16 -0.09 35 1 0.01 -0.06 -0.05 0.00 0.02 -0.01 0.11 0.00 0.05 36 8 0.01 0.02 -0.02 0.01 0.01 -0.03 -0.02 -0.01 0.01 37 1 0.01 0.01 -0.05 0.01 0.00 -0.03 -0.03 0.02 -0.15 19 20 21 A A A Frequencies -- 298.4488 319.4064 326.7519 Red. masses -- 3.3794 1.4109 4.8932 Frc consts -- 0.1773 0.0848 0.3078 IR Inten -- 26.2048 185.8219 19.4328 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.06 0.03 0.01 0.01 0.01 0.02 0.01 2 8 0.01 0.02 0.06 0.03 -0.02 0.02 0.01 0.07 -0.05 3 6 -0.01 0.05 0.05 0.02 0.02 -0.02 0.04 -0.06 0.02 4 6 -0.09 0.02 0.01 -0.00 0.02 -0.04 0.03 -0.08 0.03 5 6 -0.09 -0.08 -0.08 0.01 -0.02 -0.01 0.00 0.03 -0.04 6 6 -0.03 -0.10 -0.09 0.00 -0.05 0.01 -0.03 0.10 -0.07 7 6 -0.05 -0.04 0.01 -0.02 -0.02 -0.01 -0.04 0.06 -0.06 8 6 0.01 0.03 0.07 0.01 0.01 0.02 -0.11 -0.02 0.06 9 6 -0.00 0.08 -0.04 0.00 0.03 0.01 -0.08 -0.13 -0.06 10 6 0.04 0.07 -0.08 0.01 0.03 -0.01 -0.08 -0.11 -0.11 11 6 0.04 -0.03 0.03 0.02 -0.01 0.00 -0.08 -0.00 0.03 12 6 0.00 -0.08 0.11 -0.00 -0.02 0.01 0.05 0.05 0.11 13 6 -0.04 -0.04 0.02 -0.01 -0.01 -0.00 0.06 0.06 0.01 14 6 -0.04 0.07 -0.09 -0.01 0.02 -0.01 0.05 -0.06 -0.08 15 1 -0.08 0.11 -0.16 -0.03 0.04 -0.02 0.17 -0.10 -0.16 16 1 -0.08 -0.06 0.00 -0.03 -0.02 -0.01 0.11 0.09 -0.02 17 7 -0.00 -0.03 0.03 -0.00 -0.01 0.00 0.09 0.03 0.04 18 8 0.06 0.03 -0.03 0.02 0.01 -0.00 0.02 -0.00 -0.02 19 8 -0.06 0.02 -0.03 -0.02 0.00 -0.00 0.21 -0.01 -0.02 20 1 0.08 -0.06 0.03 0.03 -0.02 0.00 -0.20 0.06 0.05 21 1 0.08 0.11 -0.15 0.03 0.04 -0.01 -0.12 -0.12 -0.17 22 1 0.02 -0.04 0.14 0.02 -0.02 0.05 -0.23 -0.09 0.21 23 1 -0.15 -0.04 0.05 -0.01 -0.00 -0.03 -0.02 0.07 -0.08 24 6 0.04 -0.05 -0.08 0.02 -0.02 -0.00 -0.01 0.04 -0.03 25 6 0.05 0.04 0.01 0.01 0.03 -0.03 0.03 -0.07 0.04 26 1 0.12 0.08 0.04 -0.00 0.04 -0.05 0.02 -0.11 0.06 27 1 0.13 -0.06 -0.13 0.03 -0.03 -0.01 -0.01 0.06 -0.05 28 1 -0.15 -0.12 -0.10 0.01 -0.00 -0.02 0.01 0.05 -0.04 29 1 -0.16 0.04 0.04 -0.01 0.03 -0.04 0.04 -0.11 0.05 30 1 0.11 -0.04 -0.24 0.01 0.07 -0.03 0.05 -0.10 0.11 31 1 0.34 0.01 -0.05 0.09 -0.01 0.00 -0.13 0.05 0.02 32 1 0.21 0.02 0.01 -0.03 -0.01 0.04 0.12 0.06 -0.06 33 8 0.01 0.06 0.06 -0.10 -0.03 -0.03 -0.11 0.12 -0.07 34 1 -0.39 -0.28 -0.12 0.62 0.61 0.42 -0.03 0.21 0.08 35 1 0.02 0.03 0.14 -0.00 0.01 0.04 -0.15 0.02 0.27 36 8 -0.03 -0.04 0.08 -0.01 -0.01 0.03 -0.06 -0.08 0.19 37 1 -0.03 -0.02 0.05 -0.01 -0.01 0.02 -0.05 -0.13 0.34 22 23 24 A A A Frequencies -- 397.5561 424.2088 425.3435 Red. masses -- 6.8189 3.2161 2.9891 Frc consts -- 0.6350 0.3410 0.3186 IR Inten -- 1.3818 0.4645 1.2944 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.08 0.06 0.00 0.01 -0.01 0.01 0.01 0.00 2 8 0.12 0.09 -0.01 -0.01 0.04 -0.02 0.01 0.00 0.00 3 6 0.11 -0.09 -0.02 0.01 -0.06 0.04 0.00 -0.00 -0.00 4 6 0.04 -0.12 -0.05 0.04 -0.19 0.13 0.01 -0.06 0.03 5 6 -0.01 0.05 -0.08 -0.06 0.20 -0.15 -0.01 0.05 -0.04 6 6 -0.12 0.06 -0.02 -0.01 0.03 -0.03 -0.01 -0.00 0.00 7 6 -0.14 -0.08 0.10 0.01 -0.02 0.01 -0.01 -0.00 0.01 8 6 -0.18 -0.08 -0.06 0.05 -0.02 0.00 -0.01 0.00 -0.00 9 6 -0.18 0.08 0.00 0.05 0.00 0.01 -0.01 0.01 -0.00 10 6 -0.08 0.03 0.04 0.03 -0.00 0.06 -0.00 0.06 -0.19 11 6 -0.04 -0.03 -0.04 0.03 0.03 -0.05 -0.00 -0.06 0.19 12 6 0.03 -0.02 -0.02 -0.00 -0.00 0.01 0.00 0.00 -0.01 13 6 -0.12 0.03 0.05 0.03 -0.03 0.05 -0.01 0.06 -0.19 14 6 -0.15 0.12 0.01 0.04 0.01 -0.06 -0.01 -0.05 0.20 15 1 -0.15 0.12 0.01 0.03 0.04 -0.12 -0.02 -0.10 0.39 16 1 -0.24 -0.07 0.09 0.05 -0.03 0.12 -0.01 0.12 -0.44 17 7 0.13 -0.02 -0.01 -0.03 -0.00 0.00 0.01 0.00 -0.00 18 8 0.22 0.03 0.01 -0.04 -0.01 -0.01 0.01 -0.00 0.01 19 8 0.12 -0.02 0.00 -0.05 0.00 0.00 0.01 0.00 -0.01 20 1 -0.06 -0.01 -0.08 0.05 0.04 -0.14 -0.01 -0.13 0.45 21 1 0.01 0.08 0.09 0.02 -0.02 0.11 0.01 0.11 -0.37 22 1 -0.08 0.03 -0.27 0.06 -0.02 -0.01 -0.02 -0.01 0.01 23 1 -0.09 -0.15 0.17 0.02 -0.04 0.03 -0.00 -0.01 0.01 24 6 -0.07 0.07 -0.00 0.03 -0.10 0.06 0.01 -0.05 0.04 25 6 -0.01 -0.06 0.01 -0.03 0.11 -0.09 -0.02 0.05 -0.04 26 1 -0.11 -0.11 -0.03 -0.07 0.30 -0.21 -0.04 0.11 -0.08 27 1 -0.06 0.08 -0.03 0.06 -0.23 0.15 0.03 -0.11 0.08 28 1 0.07 0.13 -0.07 -0.12 0.43 -0.31 -0.02 0.12 -0.08 29 1 0.04 -0.13 -0.02 0.08 -0.33 0.24 0.03 -0.11 0.07 30 1 0.13 0.03 0.10 0.02 -0.08 0.05 0.01 -0.01 0.01 31 1 0.05 0.08 0.05 -0.07 0.04 0.01 -0.00 0.02 0.01 32 1 0.16 0.10 0.03 0.07 0.03 -0.06 0.02 0.01 -0.01 33 8 0.00 -0.17 0.15 -0.04 -0.01 0.02 0.01 -0.01 0.01 34 1 0.09 -0.13 0.03 -0.03 0.01 0.07 -0.01 -0.03 -0.01 35 1 -0.10 -0.13 -0.21 0.04 -0.03 0.02 0.01 0.01 -0.03 36 8 0.04 0.07 -0.13 -0.00 -0.00 0.02 0.00 0.01 -0.02 37 1 0.04 0.02 -0.02 -0.00 0.03 -0.06 0.00 0.01 -0.03 25 26 27 A A A Frequencies -- 430.9127 459.8343 488.0277 Red. masses -- 4.6264 3.8532 2.5953 Frc consts -- 0.5061 0.4800 0.3642 IR Inten -- 2.4001 20.8259 40.4937 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.00 0.16 0.08 0.06 0.04 0.02 0.01 2 8 -0.01 0.09 -0.05 0.03 0.06 0.10 -0.00 0.02 0.03 3 6 0.05 -0.16 0.10 -0.01 -0.02 -0.08 -0.01 -0.00 -0.03 4 6 -0.01 -0.01 -0.02 -0.04 -0.06 -0.09 -0.01 -0.01 -0.02 5 6 -0.03 0.05 -0.06 -0.03 -0.05 -0.01 -0.00 -0.01 0.01 6 6 -0.04 0.08 -0.06 -0.07 -0.02 0.01 -0.01 0.01 0.01 7 6 -0.01 -0.08 0.05 -0.06 0.14 0.07 0.00 0.02 -0.00 8 6 0.09 -0.06 0.01 0.02 0.17 0.10 -0.01 -0.00 0.02 9 6 0.10 0.01 0.01 0.05 -0.07 -0.08 0.02 -0.07 0.22 10 6 0.08 0.05 -0.03 0.03 -0.10 -0.01 0.01 -0.01 0.00 11 6 0.07 0.01 0.04 0.00 -0.02 0.02 0.01 0.02 -0.10 12 6 -0.00 -0.01 -0.00 0.00 0.03 -0.05 -0.00 -0.05 0.18 13 6 0.07 -0.01 -0.04 0.06 -0.03 0.03 0.02 0.02 -0.10 14 6 0.09 -0.02 0.04 0.05 -0.11 -0.03 0.02 -0.02 0.01 15 1 0.06 -0.01 0.08 0.09 -0.15 0.05 0.03 0.07 -0.29 16 1 0.10 0.02 -0.09 0.12 -0.02 0.13 0.04 0.13 -0.45 17 7 -0.07 -0.01 -0.00 -0.02 0.05 -0.00 -0.01 -0.01 0.07 18 8 -0.09 -0.02 -0.01 -0.10 0.00 0.01 -0.03 0.01 -0.02 19 8 -0.11 0.01 -0.00 0.03 0.02 0.02 -0.01 0.01 -0.02 20 1 0.12 -0.03 0.08 -0.03 -0.02 0.11 0.02 0.12 -0.45 21 1 0.07 0.05 -0.07 -0.04 -0.17 0.09 0.02 0.07 -0.31 22 1 0.16 -0.07 -0.01 -0.16 0.15 0.21 0.07 0.05 -0.09 23 1 0.02 -0.11 0.08 -0.18 0.25 0.00 0.00 0.02 -0.00 24 6 -0.08 0.23 -0.17 -0.10 -0.06 0.02 -0.03 -0.01 0.01 25 6 0.04 -0.17 0.11 -0.08 -0.04 -0.06 -0.02 -0.02 -0.02 26 1 0.03 -0.24 0.15 -0.16 -0.09 -0.09 -0.04 -0.05 -0.02 27 1 -0.13 0.45 -0.33 -0.12 -0.07 0.04 -0.04 -0.02 0.03 28 1 -0.01 0.07 -0.06 0.02 -0.03 0.01 0.01 -0.01 0.03 29 1 -0.04 0.11 -0.10 -0.01 -0.07 -0.10 0.01 -0.03 -0.03 30 1 0.04 -0.04 0.03 0.11 -0.01 -0.07 0.02 -0.01 -0.03 31 1 -0.04 -0.00 -0.01 0.26 0.11 0.07 0.07 0.03 0.02 32 1 0.10 0.05 0.02 0.23 0.11 0.07 0.06 0.03 0.02 33 8 -0.11 -0.05 0.07 0.02 -0.06 0.03 -0.00 0.00 -0.00 34 1 -0.02 0.04 0.21 0.14 0.00 -0.11 -0.00 0.00 -0.01 35 1 0.13 -0.07 -0.00 0.16 0.20 -0.02 -0.16 0.03 -0.14 36 8 0.01 -0.00 0.01 0.02 0.01 -0.08 0.01 0.04 -0.10 37 1 -0.01 0.08 -0.21 0.01 0.11 -0.30 0.03 -0.14 0.37 28 29 30 A A A Frequencies -- 505.1216 540.5217 544.7096 Red. masses -- 4.0234 2.2833 1.9902 Frc consts -- 0.6048 0.3930 0.3479 IR Inten -- 108.8183 119.9640 62.7575 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.07 0.06 -0.01 -0.00 -0.00 -0.01 -0.01 -0.01 2 8 0.02 0.04 0.09 0.02 -0.01 -0.01 0.00 -0.00 -0.01 3 6 -0.04 -0.01 -0.13 0.01 0.01 0.00 0.01 -0.00 0.02 4 6 -0.02 -0.07 -0.09 0.00 -0.00 0.00 0.00 0.01 0.01 5 6 -0.01 0.02 0.09 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 6 6 -0.05 0.09 0.05 -0.01 0.00 0.00 0.00 -0.03 -0.00 7 6 0.01 -0.08 -0.10 -0.01 -0.03 0.00 -0.01 0.03 0.03 8 6 0.01 -0.12 -0.13 -0.01 -0.01 -0.04 -0.01 0.04 0.03 9 6 0.02 0.05 -0.03 0.00 0.05 -0.04 0.01 -0.03 -0.05 10 6 0.03 0.06 0.01 0.06 0.01 -0.01 -0.00 -0.02 -0.03 11 6 0.04 0.03 0.03 0.06 -0.10 0.00 -0.01 0.07 0.05 12 6 0.02 0.02 -0.03 0.02 -0.06 -0.06 0.01 0.07 -0.02 13 6 0.04 0.03 0.02 -0.01 -0.11 -0.00 0.05 0.07 0.05 14 6 0.06 0.06 0.02 -0.01 0.01 -0.02 0.05 -0.01 -0.02 15 1 0.05 0.05 0.06 -0.08 0.02 0.07 0.12 -0.06 0.04 16 1 0.04 0.01 0.07 -0.08 -0.18 0.09 0.12 0.09 0.16 17 7 -0.02 -0.05 -0.03 -0.01 0.10 0.01 -0.00 -0.07 -0.03 18 8 0.03 -0.04 -0.01 -0.15 0.04 0.01 0.08 -0.05 -0.01 19 8 -0.11 -0.02 -0.00 0.10 0.07 0.03 -0.11 -0.04 -0.01 20 1 0.05 0.01 0.07 0.15 -0.17 0.09 -0.07 0.07 0.15 21 1 0.05 0.07 0.04 0.13 0.04 0.06 -0.06 -0.07 0.04 22 1 0.14 -0.14 -0.18 0.05 0.02 -0.11 -0.07 0.06 0.03 23 1 0.14 -0.16 -0.07 0.00 -0.05 0.02 -0.05 0.06 0.03 24 6 -0.10 0.00 0.10 0.00 0.01 0.01 0.01 -0.01 -0.02 25 6 -0.10 -0.07 -0.07 0.00 0.01 0.01 0.01 0.01 0.01 26 1 -0.22 -0.24 -0.06 -0.00 -0.00 0.02 0.02 0.05 -0.00 27 1 -0.19 -0.08 0.24 0.01 -0.00 0.01 0.03 0.01 -0.05 28 1 0.11 -0.03 0.19 0.00 -0.00 0.01 -0.02 0.01 -0.04 29 1 0.11 -0.17 -0.09 -0.01 -0.00 0.01 -0.03 0.05 -0.00 30 1 0.08 -0.01 -0.06 0.00 0.02 0.02 -0.01 0.01 0.01 31 1 0.21 0.10 0.07 -0.02 -0.01 -0.00 -0.03 -0.01 -0.01 32 1 0.19 0.10 0.05 -0.02 -0.01 -0.00 -0.02 -0.01 -0.00 33 8 0.07 0.08 -0.09 0.01 -0.02 0.02 -0.01 -0.03 0.04 34 1 -0.05 -0.01 -0.08 0.01 -0.02 0.00 0.03 -0.01 -0.01 35 1 -0.12 -0.19 0.12 -0.22 -0.02 0.01 -0.20 0.11 -0.03 36 8 -0.04 -0.03 0.12 -0.04 0.02 -0.02 -0.03 0.04 -0.07 37 1 -0.03 -0.11 0.30 -0.00 -0.31 0.77 0.01 -0.32 0.79 31 32 33 A A A Frequencies -- 549.2469 574.8191 633.0267 Red. masses -- 2.7936 3.9442 3.4172 Frc consts -- 0.4965 0.7678 0.8068 IR Inten -- 15.3661 75.6642 123.7477 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.00 -0.00 0.01 0.01 -0.01 -0.01 -0.02 2 8 0.10 -0.07 -0.06 0.18 -0.03 -0.14 0.02 -0.01 -0.02 3 6 0.02 0.20 -0.09 0.14 -0.08 0.09 0.01 -0.02 -0.05 4 6 0.00 -0.02 0.03 -0.04 0.02 -0.03 -0.11 -0.08 -0.05 5 6 -0.02 -0.05 -0.02 -0.07 -0.05 -0.01 -0.13 0.06 0.10 6 6 -0.11 0.13 -0.12 -0.12 -0.14 0.10 -0.02 0.04 0.05 7 6 -0.08 -0.01 0.01 -0.12 -0.02 -0.08 0.01 -0.11 -0.06 8 6 -0.02 -0.01 0.01 -0.02 0.03 -0.02 0.04 -0.04 0.20 9 6 0.01 -0.01 0.00 0.00 -0.01 0.01 0.04 0.01 0.03 10 6 0.04 -0.01 0.00 0.03 -0.02 0.01 -0.06 0.05 -0.02 11 6 0.04 0.01 -0.00 0.03 0.00 -0.02 -0.06 -0.01 0.02 12 6 0.02 0.00 0.01 0.02 -0.00 0.02 -0.05 -0.01 -0.03 13 6 0.05 0.01 -0.00 0.04 0.01 -0.01 0.01 -0.05 0.02 14 6 0.05 0.00 0.00 0.04 -0.01 0.01 0.00 0.02 -0.03 15 1 0.07 -0.01 -0.01 0.06 -0.00 -0.04 -0.05 0.04 -0.01 16 1 0.07 0.02 -0.01 0.05 0.03 -0.07 0.01 -0.07 0.09 17 7 -0.01 -0.01 -0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 18 8 -0.03 -0.02 -0.01 -0.02 -0.01 -0.01 0.02 0.02 0.01 19 8 -0.05 0.01 0.00 -0.03 0.01 -0.00 0.03 -0.02 -0.00 20 1 0.04 0.01 -0.01 0.02 0.02 -0.07 -0.03 -0.06 0.12 21 1 0.04 -0.00 -0.01 0.02 -0.01 -0.02 -0.08 0.01 0.06 22 1 0.01 -0.03 0.03 -0.01 -0.05 0.06 0.02 -0.33 0.59 23 1 -0.09 -0.03 0.03 -0.19 0.00 -0.08 0.02 -0.10 -0.07 24 6 0.00 -0.00 0.04 -0.07 0.03 0.11 0.10 0.11 0.08 25 6 0.01 0.03 0.09 -0.07 0.11 0.11 0.10 -0.03 -0.06 26 1 0.09 -0.30 0.33 -0.25 0.33 -0.14 0.04 -0.10 -0.06 27 1 0.16 -0.30 0.20 -0.03 0.23 -0.10 0.07 0.08 0.13 28 1 0.06 -0.34 0.19 -0.07 0.20 -0.14 -0.06 0.05 0.14 29 1 -0.01 -0.33 0.32 -0.25 0.30 -0.14 -0.05 -0.13 -0.06 30 1 0.02 0.09 0.13 0.07 0.18 0.22 0.00 0.01 0.01 31 1 -0.12 -0.02 -0.01 -0.17 -0.07 -0.02 -0.02 -0.02 -0.02 32 1 -0.14 -0.06 -0.04 -0.15 -0.05 0.01 -0.02 -0.02 -0.02 33 8 -0.02 -0.03 0.04 0.10 0.06 -0.06 0.00 0.07 -0.02 34 1 0.02 -0.00 0.02 0.07 0.02 -0.18 -0.08 0.03 0.12 35 1 0.04 -0.02 0.00 0.02 0.03 0.04 0.11 0.35 -0.08 36 8 0.01 0.00 -0.01 0.00 -0.01 0.02 0.02 0.03 -0.13 37 1 0.00 0.06 -0.14 -0.01 0.04 -0.12 0.03 -0.04 0.06 34 35 36 A A A Frequencies -- 637.5574 650.8349 672.4745 Red. masses -- 7.1215 4.6472 5.1366 Frc consts -- 1.7055 1.1598 1.3686 IR Inten -- 3.9590 44.4004 288.1775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.04 -0.04 0.01 0.01 0.00 2 8 0.01 -0.01 -0.01 -0.02 -0.01 -0.00 0.07 -0.02 -0.05 3 6 0.00 -0.02 -0.03 0.01 -0.05 -0.03 0.02 0.04 -0.03 4 6 -0.08 -0.05 -0.04 -0.15 -0.07 -0.08 -0.09 -0.06 -0.01 5 6 -0.09 0.03 0.06 -0.14 0.01 0.11 -0.11 0.01 -0.00 6 6 -0.01 0.02 0.03 0.00 0.03 0.04 -0.03 -0.01 0.01 7 6 0.00 -0.05 -0.01 -0.05 0.12 0.05 0.05 0.06 0.04 8 6 -0.01 -0.02 -0.04 -0.09 0.08 -0.13 0.21 0.12 -0.15 9 6 0.00 -0.11 -0.04 -0.07 0.02 -0.02 0.15 0.01 -0.03 10 6 0.30 -0.18 -0.04 -0.01 -0.03 0.02 -0.09 0.12 0.06 11 6 0.28 0.20 0.05 -0.01 -0.07 -0.04 -0.12 0.12 0.01 12 6 0.00 0.10 0.04 0.08 -0.02 0.02 -0.16 -0.01 0.02 13 6 -0.29 0.18 0.04 0.11 0.02 -0.02 -0.05 -0.12 -0.06 14 6 -0.27 -0.20 -0.05 0.10 0.07 0.06 -0.03 -0.19 -0.02 15 1 -0.17 -0.25 -0.08 0.16 0.04 0.04 -0.19 -0.11 0.00 16 1 -0.20 0.24 0.03 0.06 0.01 -0.08 0.09 -0.02 -0.10 17 7 -0.00 0.02 0.01 0.01 -0.01 0.01 -0.06 -0.01 0.01 18 8 -0.01 0.02 0.01 -0.04 -0.05 -0.02 0.12 0.09 0.02 19 8 -0.00 0.03 0.01 -0.06 0.03 0.00 0.11 -0.09 -0.03 20 1 0.18 0.25 0.04 -0.04 -0.03 -0.12 -0.02 0.10 -0.08 21 1 0.20 -0.23 -0.07 0.07 0.04 -0.02 -0.27 0.02 0.00 22 1 -0.00 -0.00 -0.06 -0.12 0.31 -0.42 0.24 0.28 -0.36 23 1 0.04 -0.08 0.01 -0.08 0.13 0.06 -0.04 0.10 0.04 24 6 0.08 0.06 0.05 0.21 0.07 0.07 -0.00 0.05 0.01 25 6 0.08 -0.02 -0.05 0.21 -0.02 -0.13 0.01 -0.01 0.03 26 1 0.05 -0.05 -0.05 0.17 0.05 -0.19 -0.00 -0.12 0.08 27 1 0.06 0.05 0.07 0.18 0.12 0.04 0.01 0.01 0.03 28 1 -0.05 0.03 0.08 -0.12 0.07 0.09 -0.11 -0.03 0.02 29 1 -0.04 -0.07 -0.04 -0.10 -0.01 -0.16 -0.11 -0.14 0.08 30 1 -0.00 -0.00 -0.00 -0.03 -0.04 -0.05 0.04 0.07 0.08 31 1 -0.02 -0.01 -0.01 -0.02 -0.03 -0.04 -0.05 -0.01 -0.01 32 1 -0.02 -0.01 -0.01 -0.02 -0.03 -0.03 -0.05 -0.02 -0.01 33 8 0.00 -0.00 0.01 -0.01 -0.07 0.07 -0.01 -0.05 0.03 34 1 -0.02 -0.01 0.04 0.09 -0.03 -0.11 0.05 -0.01 -0.03 35 1 -0.02 -0.05 0.00 -0.09 -0.23 0.06 0.00 -0.16 0.09 36 8 -0.00 -0.01 0.02 -0.01 -0.02 0.09 -0.03 -0.02 0.09 37 1 -0.00 0.01 -0.02 -0.02 0.06 -0.12 -0.03 -0.10 0.28 37 38 39 A A A Frequencies -- 716.6382 744.9035 763.1588 Red. masses -- 3.3042 3.8827 3.7840 Frc consts -- 0.9998 1.2694 1.2985 IR Inten -- 33.5131 3.6792 55.4062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.04 0.02 0.02 2 8 -0.01 0.00 0.01 -0.02 0.03 -0.00 0.08 -0.02 -0.06 3 6 -0.01 0.01 -0.01 0.06 -0.21 0.15 -0.01 0.01 0.00 4 6 0.02 0.00 0.01 -0.02 0.12 -0.08 -0.07 -0.00 0.03 5 6 0.02 0.01 -0.01 0.04 -0.11 0.06 -0.08 0.01 0.03 6 6 0.00 -0.01 0.01 -0.07 0.24 -0.17 0.05 0.00 -0.01 7 6 -0.01 -0.04 -0.02 -0.02 0.00 -0.00 0.11 0.05 0.06 8 6 0.00 0.00 0.01 -0.01 -0.04 0.02 -0.00 -0.04 0.06 9 6 -0.00 0.06 -0.19 0.03 -0.00 0.01 -0.01 -0.05 0.17 10 6 -0.00 -0.03 0.09 0.01 0.05 0.01 -0.01 -0.00 -0.09 11 6 0.00 0.03 -0.15 0.01 0.05 0.01 -0.01 -0.03 0.02 12 6 0.01 -0.03 0.09 -0.04 0.00 -0.01 0.01 0.05 -0.17 13 6 0.00 0.05 -0.14 0.01 -0.04 -0.02 -0.01 0.02 0.02 14 6 -0.00 -0.01 0.09 0.01 -0.04 -0.02 -0.01 0.05 -0.08 15 1 -0.01 -0.14 0.55 -0.03 -0.04 0.04 -0.01 -0.00 0.10 16 1 -0.02 -0.00 -0.01 0.06 -0.03 0.05 -0.05 -0.12 0.43 17 7 0.00 -0.07 0.25 -0.03 -0.01 0.04 0.01 -0.07 0.26 18 8 -0.00 0.02 -0.07 0.02 0.04 -0.00 -0.01 0.01 -0.08 19 8 -0.00 0.03 -0.07 0.02 -0.03 -0.02 -0.01 0.03 -0.07 20 1 -0.00 -0.01 0.01 0.07 0.01 0.06 -0.04 -0.11 0.35 21 1 -0.00 -0.16 0.58 -0.02 0.02 0.05 0.01 -0.02 -0.02 22 1 -0.09 -0.13 0.24 0.04 -0.04 -0.02 0.11 0.24 -0.39 23 1 -0.01 -0.04 -0.01 0.02 -0.03 0.02 0.12 0.09 0.01 24 6 -0.00 0.01 -0.00 0.04 -0.11 0.08 -0.04 -0.04 -0.04 25 6 0.00 -0.01 0.00 -0.02 0.10 -0.07 -0.03 -0.02 -0.01 26 1 0.01 -0.03 0.02 -0.08 0.37 -0.27 -0.02 -0.02 0.00 27 1 -0.00 0.01 -0.00 0.10 -0.31 0.22 -0.09 -0.03 -0.02 28 1 0.03 0.02 -0.00 0.12 -0.37 0.26 -0.17 -0.03 -0.01 29 1 0.04 -0.02 0.01 -0.05 0.27 -0.19 -0.10 0.01 0.05 30 1 -0.01 -0.02 -0.02 -0.01 -0.02 -0.02 0.07 0.10 0.11 31 1 0.01 0.00 0.00 -0.00 -0.01 -0.01 -0.04 -0.00 0.01 32 1 0.01 0.00 -0.00 0.02 0.01 0.01 -0.04 -0.01 0.01 33 8 0.01 0.00 0.01 -0.03 -0.02 0.03 -0.02 0.01 -0.04 34 1 -0.01 -0.00 0.02 -0.02 -0.00 0.04 -0.03 0.01 0.04 35 1 0.07 0.14 0.04 -0.01 -0.05 0.01 -0.11 -0.24 -0.05 36 8 -0.01 -0.00 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.00 37 1 -0.00 -0.05 0.11 0.00 0.01 -0.02 0.01 0.05 -0.11 40 41 42 A A A Frequencies -- 776.2913 814.4322 818.1578 Red. masses -- 4.8055 1.7670 1.3653 Frc consts -- 1.7062 0.6906 0.5385 IR Inten -- 4.6793 18.9519 28.6621 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 0.04 0.01 0.01 0.01 -0.00 -0.00 -0.00 2 8 0.15 -0.03 -0.11 0.02 -0.01 -0.01 -0.00 0.00 0.00 3 6 -0.02 -0.06 0.05 -0.02 0.04 -0.03 0.00 0.00 -0.00 4 6 -0.12 0.06 0.06 0.01 -0.06 0.07 -0.01 0.04 -0.04 5 6 -0.13 0.04 0.10 0.00 -0.05 0.06 -0.01 0.04 -0.04 6 6 0.10 0.06 -0.05 0.01 0.02 -0.01 0.00 -0.02 0.01 7 6 0.21 0.03 0.05 -0.00 0.02 0.02 -0.00 0.01 0.02 8 6 0.07 -0.00 0.01 -0.08 -0.06 0.06 -0.03 -0.02 0.04 9 6 -0.02 0.03 -0.11 -0.01 0.00 -0.01 -0.00 -0.00 0.00 10 6 -0.03 -0.07 0.02 0.03 0.02 0.02 0.01 -0.01 0.03 11 6 -0.04 -0.07 -0.05 0.04 0.03 0.02 0.01 0.00 0.04 12 6 0.06 -0.04 0.13 -0.04 -0.02 0.06 -0.01 -0.01 0.04 13 6 -0.05 0.08 -0.01 0.03 -0.01 -0.06 0.01 0.01 -0.07 14 6 -0.04 0.07 0.07 0.02 0.01 -0.05 0.01 0.02 -0.06 15 1 -0.01 0.04 0.13 0.01 -0.12 0.39 -0.00 -0.13 0.45 16 1 -0.16 0.06 -0.18 0.07 -0.07 0.25 0.02 -0.10 0.34 17 7 0.06 0.05 -0.15 -0.04 0.01 -0.06 -0.01 0.01 -0.04 18 8 -0.02 -0.07 0.03 0.01 0.05 0.03 0.00 0.02 0.02 19 8 -0.03 0.04 0.06 0.01 -0.05 -0.00 0.00 -0.02 0.00 20 1 -0.13 0.01 -0.18 0.11 0.04 -0.12 0.03 0.07 -0.24 21 1 0.02 -0.07 0.12 0.03 0.04 -0.01 0.01 0.05 -0.17 22 1 -0.04 -0.02 0.10 -0.07 0.07 -0.13 0.00 0.07 -0.11 23 1 0.28 0.02 0.03 0.02 0.03 -0.00 -0.01 0.02 -0.00 24 6 -0.08 -0.10 -0.10 -0.01 0.00 -0.04 0.01 -0.03 0.03 25 6 -0.08 -0.02 -0.06 -0.00 0.01 -0.03 0.01 -0.04 0.03 26 1 -0.02 -0.02 -0.03 0.08 -0.19 0.13 -0.07 0.27 -0.19 27 1 -0.17 -0.21 0.07 0.01 -0.14 0.07 -0.06 0.24 -0.17 28 1 -0.28 -0.23 0.14 -0.13 0.36 -0.25 0.07 -0.25 0.17 29 1 -0.12 0.00 0.12 -0.12 0.46 -0.31 0.09 -0.36 0.25 30 1 0.14 0.19 0.22 0.01 0.04 0.01 0.00 -0.02 0.00 31 1 -0.07 0.00 0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 32 1 -0.06 -0.00 0.03 -0.01 -0.00 0.01 0.00 -0.00 -0.01 33 8 -0.03 -0.01 -0.00 -0.00 0.01 -0.02 0.00 0.01 -0.03 34 1 -0.08 -0.02 0.17 -0.01 0.01 -0.01 0.00 0.01 -0.01 35 1 0.08 0.09 -0.00 -0.07 -0.12 -0.00 -0.04 -0.08 -0.00 36 8 -0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 37 1 -0.00 -0.04 0.10 0.01 0.03 -0.06 0.00 0.01 -0.03 43 44 45 A A A Frequencies -- 822.7879 830.9146 844.0538 Red. masses -- 2.0481 2.0221 2.1576 Frc consts -- 0.8169 0.8226 0.9057 IR Inten -- 8.0465 108.6998 80.2584 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 -0.02 -0.02 -0.02 -0.00 -0.00 -0.00 2 8 0.03 -0.02 -0.02 -0.03 0.01 0.03 0.00 -0.02 0.02 3 6 -0.03 0.04 -0.03 0.03 -0.01 0.01 -0.02 0.11 -0.08 4 6 -0.00 0.05 0.05 -0.02 -0.05 -0.07 0.01 -0.07 0.03 5 6 -0.02 0.05 0.05 0.01 -0.04 -0.08 0.01 -0.05 0.01 6 6 0.03 0.00 -0.00 -0.02 -0.01 0.01 -0.03 0.10 -0.07 7 6 -0.03 0.02 -0.01 0.05 0.01 0.06 0.02 0.01 -0.02 8 6 -0.10 -0.04 0.02 0.03 -0.03 0.07 0.06 -0.01 -0.00 9 6 -0.03 0.00 -0.01 0.02 -0.01 0.04 0.03 -0.00 0.01 10 6 0.04 0.05 -0.05 -0.01 0.00 -0.10 -0.03 0.02 0.00 11 6 0.05 0.06 -0.05 -0.01 0.01 -0.09 -0.03 0.01 0.00 12 6 -0.04 -0.01 0.01 0.00 -0.03 0.10 0.02 0.00 0.01 13 6 0.05 -0.05 0.04 -0.02 0.01 0.00 -0.03 -0.01 -0.01 14 6 0.03 -0.02 0.05 -0.01 0.02 -0.01 -0.03 -0.03 -0.02 15 1 0.05 0.08 -0.31 -0.03 -0.02 0.12 -0.07 -0.03 0.04 16 1 0.11 0.09 -0.32 -0.04 0.02 -0.06 -0.05 -0.03 0.03 17 7 -0.06 0.00 -0.02 0.02 0.02 -0.08 0.07 0.00 -0.00 18 8 0.01 0.07 0.02 -0.00 -0.02 0.01 -0.01 -0.08 -0.02 19 8 0.02 -0.07 -0.01 -0.01 0.01 0.03 -0.02 0.08 0.02 20 1 0.13 -0.10 0.36 -0.05 -0.12 0.43 -0.06 0.02 0.01 21 1 0.05 -0.07 0.42 -0.04 -0.20 0.60 -0.06 0.00 0.01 22 1 -0.12 -0.01 -0.03 0.14 0.21 -0.32 0.09 -0.05 0.03 23 1 -0.01 0.00 0.01 0.03 0.07 -0.00 0.04 -0.02 0.01 24 6 -0.00 -0.08 -0.03 0.01 0.05 0.05 0.02 -0.06 0.06 25 6 0.02 -0.09 -0.01 -0.01 0.05 0.05 0.01 -0.08 0.08 26 1 -0.02 0.28 -0.24 -0.05 -0.04 0.08 -0.16 0.50 -0.35 27 1 -0.14 0.25 -0.24 0.09 -0.02 0.07 -0.10 0.39 -0.27 28 1 -0.07 -0.03 0.06 0.08 -0.06 -0.03 -0.04 0.20 -0.15 29 1 0.07 -0.09 0.13 -0.06 -0.09 -0.01 -0.11 0.31 -0.24 30 1 0.04 0.05 0.06 -0.04 -0.05 -0.06 -0.01 0.01 -0.02 31 1 -0.01 0.00 0.01 0.01 -0.00 -0.01 0.01 -0.01 0.00 32 1 -0.02 -0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.01 0.01 33 8 -0.00 -0.00 0.01 0.00 0.02 -0.06 -0.02 -0.01 0.03 34 1 0.01 0.00 -0.03 -0.02 0.02 0.01 -0.02 -0.01 0.05 35 1 -0.07 -0.05 0.00 -0.07 -0.22 -0.03 0.04 0.02 -0.00 36 8 0.01 0.00 -0.01 0.01 0.01 -0.01 -0.00 -0.00 0.00 37 1 0.00 0.02 -0.06 0.01 0.02 -0.02 -0.00 -0.02 0.03 46 47 48 A A A Frequencies -- 857.3485 877.7970 911.5225 Red. masses -- 5.1549 3.6296 2.6020 Frc consts -- 2.2325 1.6478 1.2738 IR Inten -- 14.5091 131.9199 23.0231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 2 8 -0.02 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.00 0.00 3 6 0.02 0.05 -0.03 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 4 6 -0.05 -0.11 -0.08 0.06 0.05 0.07 0.05 0.04 0.07 5 6 0.00 -0.09 -0.09 0.01 0.05 0.08 0.01 0.04 0.04 6 6 -0.01 0.06 -0.04 -0.03 0.01 -0.02 -0.05 0.01 -0.02 7 6 0.16 0.03 0.05 -0.12 -0.05 -0.15 -0.14 -0.09 0.09 8 6 0.07 -0.01 -0.01 0.13 0.12 -0.10 0.08 -0.01 0.15 9 6 -0.02 0.01 -0.07 0.03 -0.03 0.16 0.06 0.05 -0.10 10 6 0.06 -0.17 0.01 0.01 -0.10 -0.11 -0.01 -0.09 0.01 11 6 -0.00 -0.14 -0.01 -0.05 -0.09 -0.07 -0.04 -0.05 0.01 12 6 -0.02 0.01 -0.05 0.02 -0.01 0.06 -0.00 0.02 -0.03 13 6 -0.02 0.13 0.06 -0.03 0.10 -0.02 -0.03 0.03 0.04 14 6 0.04 0.16 0.10 0.01 0.09 -0.06 -0.01 0.01 0.05 15 1 0.14 0.20 -0.17 0.05 -0.05 0.36 -0.02 0.08 -0.14 16 1 -0.10 0.14 -0.13 -0.09 -0.04 0.36 -0.04 0.10 -0.24 17 7 -0.17 -0.02 0.03 -0.06 0.01 -0.05 0.01 -0.01 0.02 18 8 0.01 0.20 0.05 0.01 0.06 0.03 0.00 0.00 -0.00 19 8 0.03 -0.19 -0.06 0.01 -0.07 -0.01 -0.00 -0.01 -0.01 20 1 -0.07 -0.06 -0.23 -0.17 -0.13 0.28 -0.12 0.04 -0.19 21 1 0.18 -0.03 -0.26 -0.01 -0.22 0.26 -0.07 -0.08 -0.16 22 1 -0.01 -0.05 0.10 0.32 -0.08 0.08 0.32 0.32 -0.43 23 1 0.26 0.02 0.02 -0.24 -0.09 -0.05 -0.30 0.03 0.01 24 6 0.01 0.02 0.09 -0.00 -0.02 -0.02 0.01 -0.01 -0.02 25 6 -0.03 0.02 0.13 0.02 -0.04 -0.06 0.05 -0.05 -0.05 26 1 -0.18 0.25 -0.09 0.04 -0.00 -0.07 0.06 0.08 -0.12 27 1 0.03 0.18 -0.06 -0.04 -0.02 -0.01 -0.00 -0.05 0.01 28 1 0.02 0.01 -0.14 0.02 0.07 0.07 0.04 -0.01 0.10 29 1 -0.20 0.09 -0.16 0.13 0.12 -0.03 0.08 0.15 -0.05 30 1 -0.03 -0.04 -0.06 0.01 0.02 0.02 0.00 0.01 0.01 31 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 -0.00 0.00 32 1 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 0.00 33 8 -0.02 -0.01 -0.01 0.00 -0.03 0.10 0.02 0.05 -0.10 34 1 -0.06 -0.02 0.13 0.04 -0.02 -0.04 0.02 0.06 -0.06 35 1 0.08 0.07 0.02 0.04 0.12 0.01 -0.00 -0.32 0.01 36 8 -0.01 -0.00 -0.00 -0.01 -0.01 0.03 0.00 0.02 -0.02 37 1 -0.00 -0.03 0.07 -0.01 -0.00 0.00 0.00 -0.02 0.05 49 50 51 A A A Frequencies -- 947.7203 972.7199 980.1747 Red. masses -- 1.4017 1.4339 2.3298 Frc consts -- 0.7417 0.7994 1.3188 IR Inten -- 1.8816 8.4849 62.7907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 8 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.01 0.01 0.00 3 6 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 4 6 -0.02 0.07 -0.05 0.01 -0.05 0.03 0.00 0.01 0.03 5 6 0.02 -0.09 0.07 -0.01 0.06 -0.04 -0.00 -0.01 -0.02 6 6 -0.01 0.04 -0.03 0.01 -0.00 -0.00 -0.04 0.03 -0.01 7 6 -0.01 0.01 -0.03 0.01 0.01 -0.07 -0.05 -0.01 0.24 8 6 0.02 -0.02 0.03 -0.01 -0.00 0.03 0.04 -0.02 -0.10 9 6 0.01 0.01 -0.02 0.00 0.01 -0.02 0.01 -0.02 0.04 10 6 -0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.00 0.02 0.03 11 6 -0.01 -0.01 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.06 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 0.03 13 6 -0.01 0.01 0.01 0.00 -0.01 0.01 -0.02 0.05 -0.06 14 6 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.02 0.03 15 1 -0.01 0.01 -0.00 -0.01 -0.00 0.03 0.04 0.05 -0.25 16 1 -0.02 0.02 -0.05 0.00 0.02 -0.08 -0.03 -0.10 0.43 17 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 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 0.01 -0.05 -0.01 0.03 -0.07 0.03 -0.13 0.29 21 1 -0.01 -0.02 -0.01 -0.01 -0.02 0.01 0.05 0.09 -0.12 22 1 0.07 0.03 -0.07 0.06 0.05 -0.09 -0.16 -0.22 0.30 23 1 -0.02 0.01 -0.02 -0.00 0.01 -0.05 0.02 -0.03 0.21 24 6 0.01 -0.05 0.03 0.02 -0.08 0.07 0.02 -0.06 0.03 25 6 -0.01 0.04 -0.03 -0.03 0.08 -0.04 0.03 0.01 -0.07 26 1 0.06 -0.24 0.17 0.08 -0.41 0.30 0.12 -0.19 0.10 27 1 -0.08 0.29 -0.21 -0.13 0.49 -0.35 -0.10 0.28 -0.21 28 1 -0.13 0.55 -0.37 0.08 -0.34 0.24 -0.01 -0.04 -0.01 29 1 0.11 -0.41 0.29 -0.06 0.24 -0.18 -0.05 0.06 0.02 30 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 0.01 0.01 31 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 32 1 -0.00 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.01 -0.00 33 8 -0.01 -0.00 0.02 -0.01 -0.01 0.03 0.02 0.02 -0.12 34 1 -0.01 -0.01 0.01 -0.01 -0.01 0.04 0.06 0.05 -0.18 35 1 -0.00 -0.06 0.01 -0.04 -0.05 0.02 0.14 0.13 -0.08 36 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 37 1 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.03 0.06 52 53 54 A A A Frequencies -- 990.3320 999.5951 1011.5850 Red. masses -- 1.5262 1.3764 2.7141 Frc consts -- 0.8819 0.8103 1.6364 IR Inten -- 18.9368 4.6282 39.5850 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 -0.01 -0.01 0.00 -0.00 -0.01 -0.00 0.01 0.01 5 6 0.00 0.01 0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 6 6 0.01 -0.01 -0.00 0.01 -0.00 -0.00 -0.01 0.01 -0.00 7 6 0.02 -0.01 -0.09 0.01 -0.00 -0.03 0.00 -0.01 0.04 8 6 -0.01 0.01 0.06 -0.00 0.00 0.02 0.00 0.01 -0.04 9 6 -0.00 0.02 -0.04 -0.00 0.01 -0.02 -0.00 -0.01 0.01 10 6 0.00 -0.02 0.01 -0.00 -0.03 0.11 0.03 -0.17 -0.05 11 6 0.00 0.02 -0.02 0.00 0.03 -0.12 0.01 0.19 0.05 12 6 -0.01 -0.01 0.03 -0.00 -0.00 0.02 -0.03 -0.00 -0.00 13 6 0.01 0.01 -0.12 0.00 -0.01 0.03 0.03 -0.19 -0.05 14 6 -0.00 -0.02 0.11 0.00 0.01 -0.04 0.02 0.18 0.04 15 1 -0.00 0.19 -0.59 -0.01 -0.06 0.20 -0.26 0.30 0.13 16 1 -0.01 -0.21 0.64 0.02 0.06 -0.17 -0.27 -0.38 -0.14 17 7 0.00 0.01 -0.02 0.00 0.00 -0.01 -0.00 -0.00 0.00 18 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.02 -0.00 19 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 0.02 0.00 20 1 -0.03 -0.01 0.15 -0.02 -0.18 0.66 -0.30 0.35 0.12 21 1 -0.02 -0.01 -0.11 0.02 0.17 -0.62 -0.23 -0.33 -0.12 22 1 0.08 0.12 -0.16 0.02 0.05 -0.05 -0.03 -0.07 0.09 23 1 -0.02 0.01 -0.09 -0.01 0.00 -0.03 0.02 -0.02 0.05 24 6 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 25 6 -0.01 0.00 0.02 -0.01 0.00 0.01 0.01 -0.01 -0.02 26 1 -0.03 0.03 -0.00 -0.01 0.01 0.01 -0.00 -0.02 -0.02 27 1 0.02 -0.05 0.03 0.01 -0.01 0.00 -0.03 0.03 0.00 28 1 0.01 0.00 0.02 0.01 0.00 0.01 -0.02 -0.01 -0.03 29 1 0.02 -0.01 -0.02 0.01 -0.01 -0.01 -0.03 0.01 0.03 30 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 31 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 -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 0.04 -0.00 -0.00 0.01 0.00 0.00 -0.02 34 1 -0.03 -0.02 0.09 -0.01 -0.01 0.04 0.01 0.00 -0.02 35 1 -0.06 -0.08 0.04 -0.02 -0.02 0.02 0.02 0.06 0.02 36 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.01 55 56 57 A A A Frequencies -- 1017.2947 1044.2429 1049.0458 Red. masses -- 2.7823 5.8111 3.1961 Frc consts -- 1.6965 3.7335 2.0723 IR Inten -- 1.0358 137.2839 61.4810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.02 -0.19 -0.22 -0.24 -0.06 -0.06 -0.07 2 8 0.02 0.02 0.03 0.17 0.21 0.22 0.05 0.06 0.07 3 6 0.03 0.01 0.00 0.19 0.05 -0.00 0.05 0.01 -0.01 4 6 -0.01 -0.12 -0.15 -0.00 0.04 0.05 0.01 0.01 0.01 5 6 -0.03 0.11 0.16 -0.05 0.02 0.02 -0.01 -0.01 0.03 6 6 0.02 0.01 -0.00 -0.02 -0.02 0.03 0.01 0.03 -0.04 7 6 -0.03 -0.01 0.04 -0.00 0.14 -0.07 0.08 -0.25 0.04 8 6 0.01 0.00 -0.02 0.05 -0.13 0.02 -0.10 0.25 -0.02 9 6 0.00 -0.00 0.01 0.03 -0.02 -0.02 -0.07 0.04 0.03 10 6 0.00 -0.01 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.02 11 6 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 12 6 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.01 0.02 0.00 13 6 0.00 -0.01 -0.00 -0.03 0.01 0.00 0.07 -0.03 -0.00 14 6 0.00 0.01 -0.00 0.00 0.02 0.01 -0.01 -0.05 -0.02 15 1 -0.02 0.02 0.02 0.00 0.03 -0.01 -0.01 -0.06 0.01 16 1 -0.02 -0.02 -0.01 -0.13 -0.05 -0.01 0.27 0.10 0.03 17 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 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 0.01 0.00 -0.01 -0.01 -0.00 20 1 -0.02 0.02 -0.01 0.04 -0.02 0.01 -0.06 0.03 -0.00 21 1 -0.02 -0.03 0.01 -0.03 0.01 -0.04 0.08 0.02 0.05 22 1 -0.00 -0.04 0.04 0.06 -0.15 0.03 -0.12 0.34 -0.12 23 1 -0.07 -0.02 0.05 -0.00 0.14 -0.06 0.12 -0.24 0.02 24 6 -0.04 -0.13 -0.16 -0.11 -0.05 -0.05 -0.02 -0.02 0.02 25 6 -0.02 0.10 0.15 0.02 -0.05 -0.08 -0.02 -0.01 -0.01 26 1 0.33 0.28 0.28 -0.21 -0.18 -0.19 -0.14 -0.10 -0.04 27 1 0.19 -0.14 -0.31 -0.28 -0.09 0.10 -0.11 0.09 -0.03 28 1 0.24 0.25 0.27 -0.12 -0.07 0.03 -0.09 0.05 -0.05 29 1 0.27 -0.15 -0.32 -0.21 0.07 0.17 -0.01 0.00 0.03 30 1 -0.04 -0.04 -0.04 -0.14 -0.14 -0.14 -0.05 -0.04 -0.04 31 1 0.01 -0.01 -0.01 -0.11 -0.12 -0.17 -0.02 -0.03 -0.05 32 1 0.01 -0.00 -0.01 -0.10 -0.16 -0.14 -0.02 -0.04 -0.04 33 8 0.00 0.01 -0.02 -0.02 -0.00 0.05 0.04 -0.00 -0.05 34 1 0.02 0.01 -0.07 0.09 0.03 -0.20 -0.23 -0.08 0.55 35 1 0.02 0.01 -0.01 0.03 -0.09 0.01 -0.11 0.16 -0.00 36 8 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.01 0.01 37 1 -0.00 -0.00 0.01 0.00 -0.01 0.03 -0.00 0.03 -0.06 58 59 60 A A A Frequencies -- 1122.9774 1130.5974 1133.8623 Red. masses -- 1.3055 1.2614 2.1661 Frc consts -- 0.9700 0.9500 1.6408 IR Inten -- 27.0979 18.1996 247.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 0.01 -0.00 -0.01 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 -0.02 0.02 0.03 -0.01 0.01 0.01 -0.00 -0.00 0.00 4 6 -0.05 -0.02 -0.01 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 5 6 0.05 -0.01 -0.04 0.03 -0.00 -0.01 0.00 -0.00 -0.00 6 6 -0.01 0.02 0.04 -0.02 0.01 0.01 -0.00 -0.00 0.00 7 6 -0.00 0.01 -0.02 0.01 -0.04 -0.01 -0.00 -0.00 -0.00 8 6 -0.01 -0.00 0.01 -0.00 0.03 0.00 0.01 -0.00 0.03 9 6 -0.01 0.04 0.00 0.01 -0.06 -0.01 -0.03 0.01 -0.00 10 6 0.02 -0.02 -0.00 -0.05 0.03 0.01 -0.02 0.08 0.02 11 6 -0.02 -0.02 -0.00 0.03 0.03 0.01 -0.01 0.03 0.01 12 6 -0.01 0.02 0.00 -0.00 -0.03 -0.01 0.26 0.02 0.01 13 6 0.02 -0.02 -0.01 -0.04 0.03 0.01 -0.00 -0.03 -0.01 14 6 -0.02 -0.02 -0.00 0.05 0.03 0.01 -0.02 -0.09 -0.03 15 1 -0.17 0.05 0.01 0.35 -0.11 -0.02 0.13 -0.17 -0.05 16 1 0.25 0.12 0.04 -0.43 -0.20 -0.07 -0.49 -0.34 -0.11 17 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 18 8 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.04 0.07 0.02 19 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.07 -0.02 20 1 -0.21 0.08 0.01 0.43 -0.16 -0.03 -0.56 0.31 0.07 21 1 0.16 0.06 0.02 -0.32 -0.13 -0.05 0.13 0.17 0.05 22 1 0.13 -0.05 -0.01 -0.11 0.11 -0.03 0.05 0.03 -0.04 23 1 0.12 -0.05 -0.01 -0.07 0.04 -0.06 0.00 0.00 -0.01 24 6 -0.06 -0.02 -0.01 -0.03 -0.01 0.01 -0.00 0.00 0.00 25 6 0.06 -0.01 -0.03 0.03 -0.00 -0.02 0.00 0.00 -0.00 26 1 0.48 0.22 0.12 0.25 0.12 0.07 0.03 0.01 0.01 27 1 -0.38 0.02 0.18 -0.22 0.03 0.10 -0.02 0.00 0.01 28 1 0.33 0.12 0.06 0.19 0.08 0.04 0.00 0.00 0.00 29 1 -0.33 0.01 0.14 -0.15 0.01 0.06 0.00 -0.00 -0.00 30 1 0.05 0.06 0.07 0.02 0.03 0.03 0.00 0.00 0.00 31 1 -0.06 -0.01 -0.02 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 32 1 -0.05 -0.03 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.00 33 8 -0.00 0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 34 1 0.01 0.00 -0.03 -0.07 -0.03 0.17 -0.03 -0.01 0.08 35 1 -0.02 0.00 0.01 -0.01 0.00 0.00 0.04 0.00 -0.11 36 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 37 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.01 61 62 63 A A A Frequencies -- 1156.1260 1183.4238 1189.6996 Red. masses -- 1.2742 1.1562 1.4876 Frc consts -- 1.0035 0.9541 1.2406 IR Inten -- 1.3422 72.0122 42.0554 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.08 0.03 0.01 -0.01 0.10 -0.04 -0.09 2 8 0.01 -0.05 0.04 -0.03 -0.01 0.00 -0.01 0.04 0.05 3 6 0.00 -0.00 0.00 0.02 0.01 0.01 -0.09 -0.00 0.03 4 6 -0.00 0.00 -0.00 -0.04 0.00 0.02 -0.00 -0.02 -0.03 5 6 0.00 -0.00 0.00 0.03 0.02 0.02 0.02 -0.01 -0.02 6 6 0.00 -0.00 0.00 -0.04 -0.00 0.01 0.05 0.01 0.00 7 6 0.00 -0.00 0.00 0.02 0.00 0.00 -0.02 -0.01 0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 9 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 10 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -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 -0.01 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 0.01 -0.01 -0.00 15 1 0.00 -0.00 -0.00 0.02 -0.01 -0.00 0.08 -0.04 -0.01 16 1 -0.00 -0.00 -0.00 -0.02 -0.01 -0.00 -0.03 -0.02 -0.01 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 -0.00 0.00 0.00 0.03 -0.01 -0.00 21 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 -0.02 -0.01 -0.01 22 1 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.12 -0.02 -0.01 23 1 0.00 -0.00 0.00 0.05 0.01 -0.01 0.03 -0.09 0.07 24 6 -0.00 0.00 -0.00 0.03 -0.02 -0.04 0.03 0.02 0.01 25 6 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 -0.04 -0.00 0.01 26 1 0.00 -0.01 0.00 -0.35 -0.20 -0.15 -0.06 -0.01 0.01 27 1 0.00 -0.00 0.00 0.38 -0.08 -0.25 0.05 0.02 0.01 28 1 -0.00 0.00 -0.00 0.49 0.25 0.19 -0.07 -0.05 -0.06 29 1 0.00 -0.02 0.01 -0.40 0.06 0.22 0.21 -0.06 -0.16 30 1 0.06 -0.23 0.16 0.06 0.06 0.07 0.30 0.42 0.48 31 1 -0.24 -0.53 -0.33 -0.10 -0.02 -0.02 -0.38 -0.06 -0.10 32 1 0.32 0.25 0.53 -0.09 -0.04 0.00 -0.34 -0.20 0.01 33 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 34 1 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.06 0.02 -0.14 35 1 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 0.01 0.00 36 8 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 37 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 64 65 66 A A A Frequencies -- 1198.7008 1203.3854 1225.5098 Red. masses -- 1.3269 1.7076 1.7720 Frc consts -- 1.1233 1.4570 1.5680 IR Inten -- 22.3150 164.7928 39.6107 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.02 0.01 -0.00 -0.01 0.01 -0.00 -0.00 2 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.00 -0.02 -0.00 0.00 0.00 -0.01 -0.01 4 6 -0.03 -0.01 -0.01 0.04 0.02 0.01 -0.06 -0.03 -0.01 5 6 0.01 0.00 -0.00 -0.03 -0.01 -0.00 0.05 0.03 0.02 6 6 0.07 0.02 0.00 -0.12 -0.02 0.02 0.17 0.00 -0.07 7 6 -0.03 -0.01 0.01 0.03 0.03 -0.00 -0.07 -0.04 0.00 8 6 -0.01 0.04 0.03 0.01 -0.02 -0.00 0.01 -0.03 -0.02 9 6 -0.05 0.04 -0.00 -0.01 -0.01 0.00 0.05 -0.03 0.01 10 6 0.01 -0.02 -0.00 0.07 0.00 -0.00 0.05 0.02 0.00 11 6 -0.01 0.01 0.00 -0.04 -0.00 -0.00 -0.03 -0.01 -0.00 12 6 -0.07 0.00 -0.00 -0.12 -0.01 -0.00 -0.05 -0.01 -0.00 13 6 -0.02 -0.01 -0.00 -0.04 -0.01 -0.00 -0.02 0.01 0.00 14 6 0.04 -0.02 -0.00 0.05 0.02 0.00 0.02 0.02 0.00 15 1 0.47 -0.23 -0.05 0.38 -0.14 -0.03 0.04 0.01 0.01 16 1 -0.16 -0.10 -0.04 -0.18 -0.09 -0.03 -0.08 -0.02 -0.00 17 7 -0.01 -0.00 -0.00 -0.04 -0.00 -0.00 -0.02 -0.00 -0.00 18 8 0.02 -0.02 -0.01 0.04 -0.05 -0.01 0.02 -0.02 -0.01 19 8 0.01 0.02 0.01 0.03 0.05 0.02 0.02 0.02 0.01 20 1 -0.03 0.03 0.00 -0.28 0.11 0.03 -0.25 0.09 0.02 21 1 0.14 0.05 0.02 0.47 0.23 0.08 0.25 0.13 0.05 22 1 0.40 -0.08 -0.03 -0.08 0.01 0.01 -0.40 0.09 0.03 23 1 0.20 -0.30 0.23 0.10 0.17 -0.18 -0.55 0.19 -0.06 24 6 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.02 0.01 0.02 25 6 -0.02 0.01 0.01 0.02 -0.01 -0.02 -0.03 0.02 0.04 26 1 -0.09 -0.04 -0.01 0.16 0.06 0.02 -0.22 -0.08 -0.03 27 1 -0.06 0.00 0.03 0.14 -0.03 -0.09 -0.27 0.06 0.19 28 1 -0.05 -0.02 -0.03 0.00 0.00 0.02 0.05 0.01 0.02 29 1 -0.16 0.01 0.07 0.23 -0.00 -0.09 -0.24 -0.01 0.08 30 1 -0.07 -0.10 -0.12 0.03 0.05 0.05 0.01 0.01 0.01 31 1 0.09 0.01 0.02 -0.03 -0.00 -0.01 -0.01 0.00 -0.00 32 1 0.08 0.05 -0.00 -0.03 -0.02 0.00 -0.01 -0.01 0.00 33 8 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.00 -0.00 -0.00 34 1 0.16 0.06 -0.39 -0.15 -0.06 0.35 -0.03 -0.01 0.09 35 1 -0.03 0.06 -0.01 0.04 -0.02 -0.05 0.04 -0.09 -0.04 36 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 0.00 0.01 -0.02 -0.00 -0.01 0.01 -0.00 -0.01 0.02 67 68 69 A A A Frequencies -- 1253.5570 1258.7538 1299.4690 Red. masses -- 2.1128 2.4967 1.9087 Frc consts -- 1.9562 2.3308 1.8990 IR Inten -- 843.3773 57.4669 279.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.01 0.08 0.04 0.02 0.01 0.00 0.00 2 8 -0.10 -0.02 0.00 -0.16 -0.04 0.00 -0.02 -0.01 -0.00 3 6 0.14 0.04 0.00 0.22 0.06 0.00 0.01 -0.00 -0.01 4 6 0.06 0.00 -0.02 0.06 -0.01 -0.04 -0.01 0.03 0.04 5 6 -0.05 -0.00 0.02 -0.06 0.01 0.04 -0.02 0.01 0.03 6 6 -0.04 0.02 0.03 0.02 0.01 0.01 -0.08 -0.09 -0.12 7 6 0.03 -0.05 -0.03 -0.02 0.04 0.02 0.12 0.00 -0.01 8 6 -0.06 0.02 0.01 0.05 -0.02 -0.01 0.06 -0.01 0.01 9 6 0.16 -0.05 -0.01 -0.11 0.04 0.01 -0.10 -0.05 -0.01 10 6 0.04 0.03 0.01 -0.03 -0.02 -0.01 -0.02 0.00 0.00 11 6 -0.05 -0.03 -0.01 0.03 0.02 0.01 0.01 0.03 0.01 12 6 -0.03 -0.01 -0.00 0.02 0.01 0.00 -0.02 -0.01 -0.00 13 6 -0.02 0.04 0.01 0.01 -0.03 -0.01 0.03 -0.02 -0.00 14 6 0.02 0.01 0.00 -0.02 -0.01 -0.00 -0.03 0.02 0.01 15 1 -0.16 0.11 0.02 0.14 -0.09 -0.02 0.05 -0.02 -0.00 16 1 -0.23 -0.08 -0.03 0.16 0.06 0.02 0.06 -0.00 -0.00 17 7 0.04 0.00 0.00 -0.02 -0.00 -0.00 0.05 0.00 0.00 18 8 -0.01 0.01 0.00 0.01 -0.01 -0.00 -0.02 0.02 0.00 19 8 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 20 1 -0.18 0.03 0.01 0.12 -0.02 -0.01 0.08 0.00 0.00 21 1 0.07 0.05 0.02 -0.05 -0.04 -0.01 0.22 0.15 0.05 22 1 -0.44 0.24 -0.08 0.32 -0.18 0.07 -0.04 0.09 -0.06 23 1 0.24 -0.26 0.11 -0.20 0.22 -0.11 -0.37 -0.14 0.33 24 6 -0.03 -0.03 -0.03 -0.02 -0.04 -0.04 -0.02 0.02 0.04 25 6 0.02 -0.00 -0.01 0.03 0.01 0.00 0.06 0.02 0.01 26 1 0.04 -0.00 -0.02 -0.11 -0.07 -0.06 -0.11 -0.06 -0.05 27 1 -0.13 -0.01 0.02 -0.33 0.00 0.13 -0.28 0.06 0.18 28 1 -0.18 -0.06 -0.03 -0.28 -0.09 -0.03 0.33 0.20 0.16 29 1 -0.03 0.02 0.03 -0.10 0.01 0.06 0.33 -0.01 -0.14 30 1 0.05 0.03 0.03 0.07 0.04 0.03 0.02 0.03 0.04 31 1 -0.15 -0.06 -0.03 -0.23 -0.08 -0.04 -0.02 -0.02 -0.01 32 1 -0.15 -0.06 -0.02 -0.23 -0.09 -0.03 -0.02 -0.01 -0.01 33 8 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.03 0.00 -0.00 34 1 0.16 0.06 -0.41 -0.14 -0.06 0.35 0.12 0.05 -0.29 35 1 -0.14 0.10 0.15 0.12 -0.07 -0.11 0.05 0.10 0.01 36 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 0.02 -0.05 -0.00 -0.01 0.03 -0.00 -0.00 0.01 70 71 72 A A A Frequencies -- 1309.9773 1318.6488 1326.3606 Red. masses -- 3.9981 1.5155 1.7361 Frc consts -- 4.0424 1.5526 1.7995 IR Inten -- 2399.2663 82.3355 24.8276 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 -0.03 0.00 0.01 2 8 0.01 0.00 0.00 -0.00 0.00 0.01 0.02 -0.01 -0.03 3 6 -0.01 -0.00 -0.00 0.00 -0.02 -0.02 -0.02 0.09 0.13 4 6 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.02 5 6 0.01 -0.00 -0.01 0.02 0.01 0.00 -0.06 -0.04 -0.04 6 6 0.01 0.02 0.02 0.02 0.03 0.02 0.02 0.01 0.02 7 6 -0.00 -0.01 0.02 -0.04 -0.03 -0.00 -0.04 0.03 0.01 8 6 0.01 -0.02 -0.05 0.06 0.02 0.01 -0.05 0.01 -0.01 9 6 0.01 0.07 0.02 -0.07 -0.08 -0.02 0.05 0.01 -0.00 10 6 0.00 -0.01 -0.00 -0.03 -0.03 -0.01 0.00 -0.02 -0.00 11 6 0.04 -0.00 0.00 -0.03 0.03 0.01 -0.03 -0.02 -0.01 12 6 -0.15 -0.05 -0.02 -0.03 0.09 0.03 -0.02 0.07 0.02 13 6 -0.02 -0.02 -0.01 0.06 -0.01 -0.00 0.01 0.01 0.00 14 6 -0.01 0.01 0.00 -0.00 -0.01 -0.00 0.03 -0.03 -0.01 15 1 0.48 -0.23 -0.05 -0.32 0.14 0.04 -0.20 0.08 0.02 16 1 0.09 0.05 0.01 -0.26 -0.21 -0.06 -0.23 -0.14 -0.04 17 7 0.36 0.01 0.01 0.05 0.01 0.00 0.03 0.01 0.00 18 8 -0.13 0.12 0.03 -0.01 0.01 0.00 -0.00 0.00 0.00 19 8 -0.11 -0.13 -0.04 -0.03 -0.03 -0.01 -0.02 -0.02 -0.01 20 1 -0.32 0.18 0.04 0.39 -0.18 -0.05 0.11 -0.09 -0.03 21 1 -0.05 -0.04 -0.01 0.52 0.29 0.10 0.10 0.04 0.01 22 1 0.05 -0.13 0.09 0.05 0.05 -0.02 0.17 -0.13 0.04 23 1 -0.06 0.35 -0.34 0.06 0.08 -0.15 0.15 0.01 -0.05 24 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.07 -0.02 -0.06 25 6 -0.01 -0.01 -0.00 -0.02 -0.01 -0.00 -0.00 -0.01 -0.01 26 1 0.05 0.03 0.02 0.10 0.06 0.04 -0.33 -0.18 -0.13 27 1 0.08 -0.01 -0.05 0.14 -0.02 -0.09 -0.38 0.04 0.21 28 1 -0.07 -0.04 -0.04 -0.16 -0.08 -0.06 0.32 0.14 0.10 29 1 -0.04 0.00 0.02 -0.17 0.02 0.09 0.33 -0.06 -0.21 30 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.02 31 1 0.01 0.00 0.00 -0.02 0.00 -0.00 0.09 -0.00 0.02 32 1 0.01 0.00 0.00 -0.01 -0.01 0.01 0.07 0.04 -0.02 33 8 0.00 0.00 0.02 -0.00 0.01 0.01 0.02 -0.01 -0.01 34 1 0.01 -0.00 -0.02 0.02 0.01 -0.06 -0.08 -0.04 0.19 35 1 -0.05 -0.09 0.17 0.09 -0.04 -0.03 -0.09 -0.04 0.03 36 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.01 -0.02 73 74 75 A A A Frequencies -- 1339.5089 1361.7655 1372.9082 Red. masses -- 2.2726 1.9953 1.2487 Frc consts -- 2.4025 2.1801 1.3868 IR Inten -- 99.6779 9.7834 31.2808 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 2 8 -0.02 0.01 0.02 0.01 0.00 -0.00 0.00 0.00 -0.00 3 6 0.02 -0.07 -0.11 -0.02 0.03 0.04 -0.01 0.00 0.01 4 6 -0.04 0.02 0.04 0.04 -0.01 -0.04 0.01 -0.00 -0.01 5 6 0.05 0.04 0.04 -0.02 -0.02 -0.01 -0.01 -0.00 -0.00 6 6 -0.00 -0.07 -0.07 0.02 0.04 0.07 -0.00 0.01 0.01 7 6 0.01 0.11 -0.00 -0.05 0.08 -0.04 0.01 -0.01 0.02 8 6 -0.10 -0.01 -0.02 0.02 -0.01 0.01 -0.02 -0.08 -0.02 9 6 0.09 0.07 0.01 -0.01 -0.14 -0.04 -0.00 0.07 0.03 10 6 0.01 -0.03 -0.01 0.02 0.05 0.01 -0.01 -0.03 -0.01 11 6 -0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.02 -0.01 12 6 -0.04 0.09 0.03 -0.01 -0.12 -0.03 0.00 0.06 0.02 13 6 -0.01 0.01 0.00 0.02 0.03 0.01 -0.01 -0.02 -0.01 14 6 0.05 -0.06 -0.01 -0.03 0.06 0.02 0.02 -0.03 -0.01 15 1 -0.18 0.06 0.01 -0.02 0.06 0.02 0.02 -0.03 -0.01 16 1 -0.27 -0.15 -0.05 0.10 0.09 0.03 -0.04 -0.04 -0.01 17 7 0.04 0.02 0.01 0.05 -0.03 -0.01 -0.01 0.02 0.00 18 8 0.00 -0.00 -0.00 -0.03 0.03 0.01 0.01 -0.02 -0.00 19 8 -0.02 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 20 1 0.05 -0.09 -0.03 -0.08 0.07 0.02 0.03 -0.03 0.00 21 1 -0.01 -0.05 -0.02 0.08 0.10 0.03 -0.02 -0.03 -0.00 22 1 0.27 -0.23 0.07 0.19 0.06 -0.19 0.01 0.16 -0.34 23 1 -0.16 -0.26 0.47 -0.18 -0.37 0.51 -0.15 0.15 -0.10 24 6 -0.06 0.02 0.05 0.04 -0.00 -0.02 0.01 0.00 -0.00 25 6 0.04 0.03 0.03 -0.05 -0.03 -0.02 -0.01 -0.01 -0.00 26 1 0.08 0.05 0.04 0.05 0.03 0.02 0.02 0.01 0.01 27 1 0.10 -0.01 -0.03 0.05 -0.02 -0.01 0.01 0.00 -0.00 28 1 -0.11 -0.04 -0.01 -0.05 -0.04 -0.03 -0.00 -0.00 -0.00 29 1 -0.06 0.03 0.06 -0.12 0.01 0.05 -0.03 0.00 0.01 30 1 0.03 0.03 0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 31 1 -0.06 -0.01 -0.01 0.02 0.02 0.01 0.01 0.00 0.00 32 1 -0.06 -0.03 0.00 0.02 0.01 0.01 0.01 0.00 0.00 33 8 0.02 -0.03 -0.04 0.03 -0.03 -0.04 -0.00 0.00 0.00 34 1 -0.16 -0.07 0.41 -0.15 -0.07 0.38 0.02 0.01 -0.03 35 1 -0.17 0.01 0.09 0.11 0.31 0.21 0.24 0.76 0.37 36 8 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 37 1 0.00 0.02 -0.04 -0.00 -0.01 0.01 -0.00 -0.01 0.01 76 77 78 A A A Frequencies -- 1380.7593 1402.8981 1445.4270 Red. masses -- 2.0674 1.5688 2.4160 Frc consts -- 2.3222 1.8192 2.9740 IR Inten -- 11.0299 21.7652 7.3782 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.01 0.00 2 8 -0.02 -0.01 -0.00 0.01 0.01 0.01 -0.01 -0.02 -0.03 3 6 0.02 -0.03 -0.05 -0.00 -0.01 -0.01 0.01 0.08 0.10 4 6 -0.10 0.01 0.05 0.05 0.01 -0.01 -0.12 -0.04 -0.02 5 6 0.08 0.03 0.02 -0.04 -0.01 0.00 0.14 0.01 -0.03 6 6 0.02 -0.05 -0.08 -0.01 0.01 -0.00 -0.03 0.08 0.11 7 6 -0.08 -0.00 0.05 0.10 -0.05 0.05 0.06 -0.03 -0.03 8 6 -0.03 0.01 -0.00 -0.09 0.03 -0.02 -0.00 0.00 -0.00 9 6 0.02 -0.10 -0.03 0.03 -0.05 -0.03 -0.01 -0.00 -0.01 10 6 0.02 0.04 0.01 0.04 0.03 0.01 0.02 0.01 0.00 11 6 -0.03 0.03 0.01 -0.04 0.01 0.00 -0.01 -0.00 -0.00 12 6 0.01 -0.09 -0.03 0.00 -0.04 -0.01 -0.00 0.01 0.00 13 6 0.02 0.04 0.01 0.04 0.04 0.01 0.02 0.00 0.00 14 6 -0.03 0.03 0.01 -0.02 0.00 0.00 -0.02 -0.00 -0.00 15 1 -0.05 0.05 0.01 -0.12 0.05 0.01 0.01 -0.02 -0.01 16 1 0.03 0.05 0.01 -0.10 -0.04 -0.02 -0.03 -0.03 -0.01 17 7 0.00 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 0.02 0.00 18 8 -0.02 0.02 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 19 8 0.01 0.02 0.01 0.01 0.02 0.01 -0.00 -0.01 -0.00 20 1 -0.03 0.03 0.01 -0.03 -0.00 -0.01 0.00 -0.01 -0.01 21 1 0.00 0.03 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.01 22 1 0.33 -0.02 -0.16 0.51 -0.28 0.05 0.05 -0.04 0.02 23 1 0.57 0.17 -0.40 -0.42 0.35 -0.18 -0.47 0.03 0.12 24 6 -0.06 -0.01 0.01 0.03 0.01 0.01 -0.13 -0.05 -0.01 25 6 0.10 0.06 0.04 -0.05 -0.02 -0.01 0.15 0.01 -0.04 26 1 -0.20 -0.11 -0.07 0.12 0.08 0.06 -0.20 -0.19 -0.18 27 1 -0.11 -0.00 0.03 0.03 0.03 0.01 0.21 -0.10 -0.22 28 1 -0.02 -0.01 -0.02 0.02 0.04 0.02 -0.27 -0.20 -0.19 29 1 0.17 -0.03 -0.11 -0.08 0.02 0.07 0.16 -0.09 -0.19 30 1 0.02 0.03 0.03 -0.00 -0.02 -0.02 0.04 0.15 0.20 31 1 -0.01 -0.02 -0.01 -0.02 0.01 0.00 0.23 -0.03 -0.00 32 1 -0.02 -0.01 -0.02 -0.01 -0.01 0.01 0.20 0.08 -0.08 33 8 0.01 0.00 0.01 -0.01 0.01 0.02 -0.01 0.00 -0.00 34 1 -0.02 -0.01 0.06 0.07 0.03 -0.18 0.03 0.01 -0.06 35 1 0.05 0.31 0.16 -0.38 0.12 -0.04 -0.15 0.03 -0.03 36 8 -0.00 -0.01 -0.00 0.01 -0.01 0.01 0.00 -0.00 0.00 37 1 -0.00 0.00 -0.01 0.00 0.04 -0.09 0.00 0.02 -0.04 79 80 81 A A A Frequencies -- 1447.7717 1459.0669 1463.8182 Red. masses -- 1.1791 5.5467 1.0445 Frc consts -- 1.4561 6.9572 1.3186 IR Inten -- 14.9755 202.7541 11.7912 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.06 0.01 -0.00 -0.00 0.01 -0.04 0.03 2 8 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 0.01 -0.01 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.00 4 6 0.04 0.00 -0.02 0.01 0.01 0.00 -0.00 0.00 -0.00 5 6 -0.02 0.01 0.02 -0.02 -0.00 0.00 -0.00 0.00 -0.00 6 6 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 7 6 0.00 0.00 0.00 -0.02 0.02 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.01 -0.02 -0.00 -0.00 0.00 -0.00 9 6 0.00 0.00 0.00 0.00 -0.03 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 -0.00 0.25 0.07 0.02 -0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.21 -0.01 -0.01 0.00 0.00 0.00 12 6 0.00 -0.00 -0.00 0.01 0.02 0.01 0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 0.19 -0.02 -0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.27 0.06 0.01 0.00 -0.00 -0.00 15 1 -0.00 0.00 0.00 0.40 -0.28 -0.07 -0.00 0.00 0.00 16 1 0.00 0.00 0.00 -0.04 -0.18 -0.05 -0.00 0.00 -0.00 17 7 0.00 -0.00 -0.00 -0.01 0.31 0.09 -0.00 -0.00 -0.00 18 8 -0.00 0.00 0.00 0.07 -0.12 -0.03 -0.00 0.00 0.00 19 8 0.00 0.00 0.00 -0.06 -0.14 -0.04 0.00 0.00 0.00 20 1 -0.00 0.00 0.00 0.14 -0.20 -0.05 0.00 0.00 0.00 21 1 -0.00 0.00 0.00 -0.34 -0.30 -0.09 0.00 0.00 0.00 22 1 -0.00 -0.00 0.00 -0.09 0.03 -0.02 0.00 -0.00 0.00 23 1 0.05 0.00 -0.02 0.11 -0.04 0.01 -0.00 0.00 -0.00 24 6 0.01 -0.01 -0.01 0.02 0.00 -0.00 0.00 0.00 -0.00 25 6 0.01 0.01 0.02 -0.02 0.00 0.01 -0.00 0.00 -0.00 26 1 -0.05 -0.02 -0.01 0.01 0.02 0.02 0.00 -0.00 0.00 27 1 -0.09 0.01 0.05 -0.03 0.01 0.03 -0.00 -0.00 0.00 28 1 -0.04 -0.00 0.01 0.04 0.03 0.03 -0.00 0.00 -0.00 29 1 -0.14 0.03 0.09 -0.01 0.01 0.02 0.01 -0.02 0.01 30 1 0.11 0.28 0.34 -0.01 -0.02 -0.03 -0.15 0.57 -0.41 31 1 0.22 0.53 0.19 -0.04 0.04 0.01 -0.49 -0.05 -0.01 32 1 0.33 0.11 0.50 -0.03 -0.01 0.05 0.46 0.16 -0.08 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 -0.01 -0.00 0.03 0.00 0.00 -0.00 35 1 -0.00 -0.00 -0.00 0.14 -0.06 0.01 -0.00 0.00 -0.00 36 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.00 -0.00 82 83 84 A A A Frequencies -- 1472.5923 1482.1962 1503.4512 Red. masses -- 1.0900 5.3027 1.7653 Frc consts -- 1.3926 6.8638 2.3510 IR Inten -- 32.1323 289.7004 20.1003 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 2 8 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.02 0.01 0.02 -0.00 -0.00 -0.00 0.01 0.00 0.00 4 6 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 5 6 0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.01 0.02 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.01 -0.00 -0.00 -0.01 -0.01 0.02 0.02 -0.01 -0.01 8 6 0.00 -0.00 0.00 -0.00 0.04 0.01 -0.02 0.03 0.00 9 6 -0.00 -0.00 -0.00 0.03 -0.16 -0.06 -0.10 -0.03 0.00 10 6 -0.00 -0.00 0.00 -0.17 0.03 0.01 0.04 0.07 0.02 11 6 0.00 -0.00 -0.00 0.20 -0.02 -0.00 0.10 -0.06 -0.02 12 6 -0.00 0.00 0.00 0.02 -0.03 -0.01 -0.11 -0.03 -0.01 13 6 -0.00 -0.00 -0.00 -0.22 -0.06 -0.02 0.06 0.08 0.02 14 6 0.00 -0.00 -0.00 0.14 0.07 0.02 0.07 -0.06 -0.02 15 1 -0.00 0.00 0.00 -0.07 0.19 0.05 -0.35 0.14 0.04 16 1 -0.00 0.00 0.00 0.27 0.27 0.08 -0.27 -0.11 -0.03 17 7 -0.00 -0.00 -0.00 -0.02 0.34 0.10 0.00 0.04 0.01 18 8 0.00 0.00 0.00 0.07 -0.13 -0.04 0.01 -0.02 -0.01 19 8 0.00 0.00 0.00 -0.06 -0.13 -0.04 0.00 -0.00 -0.00 20 1 -0.00 0.00 0.00 -0.21 0.21 0.05 -0.32 0.14 0.04 21 1 0.01 0.01 0.00 0.16 0.25 0.07 -0.32 -0.13 -0.04 22 1 0.00 -0.00 0.00 0.23 -0.05 0.00 0.12 -0.01 -0.03 23 1 -0.06 0.00 0.02 0.03 0.03 -0.04 -0.02 0.01 -0.01 24 6 -0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 25 6 0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 1 -0.04 -0.03 -0.03 -0.01 -0.00 -0.00 0.01 0.00 0.00 27 1 0.03 -0.01 -0.03 -0.02 0.00 0.01 0.02 -0.00 -0.01 28 1 -0.02 -0.02 -0.03 -0.02 -0.01 -0.01 0.01 0.01 -0.00 29 1 0.08 -0.02 -0.06 -0.02 0.00 0.01 0.02 -0.00 -0.01 30 1 -0.11 -0.30 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.42 0.40 0.15 0.01 -0.02 -0.01 0.00 0.01 0.00 32 1 -0.27 -0.11 0.51 0.00 0.00 -0.03 0.00 0.00 0.01 33 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 34 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.06 35 1 -0.03 0.01 -0.00 -0.41 0.15 -0.03 0.61 -0.19 0.03 36 8 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.02 0.01 -0.01 37 1 0.00 0.00 -0.01 0.00 0.04 -0.09 -0.01 -0.05 0.13 85 86 87 A A A Frequencies -- 1528.9203 1531.8474 1592.6102 Red. masses -- 1.7479 2.2195 6.8600 Frc consts -- 2.4074 3.0685 10.2516 IR Inten -- 135.3878 86.0452 65.2985 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 -0.00 2 8 -0.02 -0.01 -0.00 -0.04 -0.01 -0.00 -0.00 0.00 0.00 3 6 0.07 0.02 0.00 0.14 0.03 -0.01 0.01 -0.00 -0.01 4 6 -0.05 0.01 0.04 -0.09 0.03 0.08 -0.01 0.00 0.01 5 6 -0.03 -0.03 -0.03 -0.06 -0.06 -0.06 0.00 -0.00 -0.00 6 6 0.06 0.01 -0.00 0.13 0.02 -0.01 0.00 0.00 0.00 7 6 0.02 -0.02 -0.01 -0.06 0.01 0.01 -0.01 -0.01 0.01 8 6 -0.12 0.04 -0.01 0.08 -0.02 0.00 -0.02 0.04 0.01 9 6 0.09 -0.02 0.01 -0.05 0.01 -0.01 0.00 -0.26 -0.08 10 6 -0.02 -0.03 -0.01 0.01 0.02 0.01 0.09 0.18 0.05 11 6 -0.05 0.04 0.01 0.03 -0.02 -0.00 0.11 -0.23 -0.06 12 6 0.06 -0.01 -0.00 -0.03 0.00 0.00 -0.03 0.43 0.12 13 6 -0.07 -0.04 -0.01 0.04 0.02 0.01 -0.08 -0.23 -0.07 14 6 0.00 0.03 0.01 -0.00 -0.02 -0.00 -0.09 0.16 0.05 15 1 0.12 -0.02 0.00 -0.07 0.01 -0.00 0.31 -0.03 -0.00 16 1 0.15 0.09 0.04 -0.08 -0.05 -0.02 0.26 -0.05 -0.01 17 7 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.01 -0.16 -0.04 18 8 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.04 0.01 19 8 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.01 0.05 0.01 20 1 0.15 -0.06 -0.01 -0.08 0.03 0.01 -0.30 -0.06 -0.02 21 1 0.19 0.09 0.03 -0.09 -0.04 -0.02 -0.38 -0.09 -0.03 22 1 0.15 -0.08 -0.01 -0.10 0.06 -0.00 0.22 -0.03 -0.03 23 1 -0.12 0.03 -0.01 0.05 -0.02 -0.00 0.04 -0.00 -0.02 24 6 -0.04 0.02 0.04 -0.07 0.03 0.07 0.00 -0.00 -0.00 25 6 -0.04 -0.04 -0.03 -0.08 -0.06 -0.06 -0.00 0.00 0.00 26 1 0.16 0.07 0.03 0.29 0.13 0.07 0.00 0.00 0.00 27 1 0.18 -0.01 -0.08 0.31 -0.02 -0.14 -0.00 0.00 0.00 28 1 0.15 0.06 0.03 0.31 0.12 0.07 0.00 0.00 -0.00 29 1 0.19 -0.02 -0.10 0.35 -0.02 -0.17 0.01 -0.00 -0.01 30 1 0.01 0.03 0.04 0.02 0.07 0.08 0.00 0.00 0.00 31 1 0.03 0.07 0.02 0.05 0.11 0.04 0.00 0.00 0.00 32 1 0.04 0.01 0.06 0.08 0.02 0.10 0.00 0.00 0.00 33 8 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 34 1 0.02 0.01 -0.05 -0.02 -0.01 0.06 0.00 0.00 -0.00 35 1 0.71 -0.26 0.12 -0.49 0.20 -0.07 0.07 -0.01 0.01 36 8 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.00 0.00 -0.00 37 1 -0.01 -0.06 0.15 0.00 0.04 -0.10 -0.00 -0.01 0.01 88 89 90 A A A Frequencies -- 1617.3732 1636.9531 1648.0836 Red. masses -- 6.6646 5.7805 6.1552 Frc consts -- 10.2717 9.1261 9.8503 IR Inten -- 23.0246 369.2899 94.9980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 2 8 0.02 -0.02 -0.03 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 3 6 -0.03 0.22 0.32 0.00 -0.01 -0.01 0.17 0.06 0.03 4 6 0.13 -0.11 -0.20 -0.01 0.00 0.01 -0.26 -0.03 0.06 5 6 0.06 0.13 0.16 -0.00 -0.00 -0.01 0.30 0.13 0.07 6 6 0.03 -0.20 -0.29 -0.00 0.01 0.01 -0.22 -0.07 -0.01 7 6 -0.02 0.03 0.03 0.01 -0.02 0.00 0.03 0.01 0.00 8 6 -0.00 -0.00 0.00 0.04 -0.01 0.02 0.01 -0.00 0.00 9 6 -0.01 -0.00 -0.00 -0.21 -0.01 -0.01 -0.00 0.00 0.00 10 6 0.01 0.01 0.00 0.30 0.07 0.03 -0.00 -0.00 -0.00 11 6 -0.01 -0.00 -0.00 -0.28 0.05 0.01 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.10 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.01 -0.01 -0.00 -0.28 -0.07 -0.02 0.00 0.00 0.00 14 6 0.01 0.00 0.00 0.32 -0.05 -0.01 -0.00 -0.00 -0.00 15 1 -0.01 0.01 0.00 -0.28 0.25 0.07 -0.00 -0.00 -0.00 16 1 0.01 0.01 0.00 0.19 0.23 0.07 -0.00 -0.00 -0.00 17 7 0.00 -0.00 -0.00 0.08 0.00 0.00 0.00 0.00 0.00 18 8 -0.00 0.00 0.00 -0.03 0.03 0.01 0.00 -0.00 -0.00 19 8 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 0.00 -0.00 -0.00 20 1 0.00 -0.01 -0.00 0.21 -0.21 -0.06 0.00 0.00 0.00 21 1 -0.03 -0.02 -0.01 -0.26 -0.27 -0.09 -0.00 -0.00 -0.00 22 1 0.01 -0.01 0.00 -0.01 0.07 -0.04 -0.01 0.00 0.01 23 1 0.28 0.01 -0.08 -0.01 0.01 -0.02 0.06 -0.01 0.01 24 6 -0.16 0.10 0.20 0.00 -0.00 -0.01 0.30 0.02 -0.09 25 6 -0.04 -0.13 -0.17 -0.00 0.00 0.00 -0.30 -0.11 -0.05 26 1 0.23 0.00 -0.08 -0.00 0.00 0.00 0.23 0.18 0.16 27 1 0.36 0.03 -0.09 -0.01 -0.00 -0.00 -0.26 0.10 0.24 28 1 -0.27 -0.03 0.05 0.01 0.00 -0.00 -0.34 -0.20 -0.16 29 1 -0.34 -0.06 0.05 0.01 0.00 -0.00 0.19 -0.09 -0.20 30 1 -0.04 -0.05 -0.06 0.00 0.00 0.00 -0.00 0.03 0.04 31 1 0.00 0.00 0.01 0.00 -0.00 -0.00 0.04 0.08 0.02 32 1 -0.00 0.01 0.00 0.00 0.00 -0.00 0.05 0.01 0.07 33 8 -0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 0.00 0.02 0.01 -0.04 -0.01 -0.01 0.01 35 1 -0.01 0.01 -0.01 -0.07 0.13 -0.23 -0.01 -0.00 -0.00 36 8 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 37 1 -0.00 -0.00 0.00 -0.00 0.01 -0.03 -0.00 0.00 -0.00 91 92 93 A A A Frequencies -- 3012.4908 3018.7246 3059.1112 Red. masses -- 1.0831 1.0335 1.0834 Frc consts -- 5.7913 5.5491 5.9737 IR Inten -- 59.7748 76.2631 64.2490 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.03 -0.04 -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 -0.02 -0.06 -0.05 0.00 0.00 0.00 -0.00 -0.01 -0.01 8 6 0.00 0.01 0.01 -0.00 -0.00 -0.00 -0.03 -0.06 -0.05 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 -0.00 -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 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 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 -0.00 0.00 0.00 -0.00 0.00 -0.00 21 1 0.01 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.04 -0.10 -0.07 0.00 0.00 0.00 0.31 0.75 0.56 23 1 0.25 0.70 0.64 -0.01 -0.02 -0.02 0.03 0.09 0.08 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 -0.01 -0.01 -0.01 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 0.01 -0.01 -0.01 29 1 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 30 1 0.01 0.00 -0.00 0.31 -0.00 -0.11 0.00 0.00 -0.00 31 1 -0.00 -0.01 0.02 -0.01 -0.26 0.62 -0.00 -0.00 0.00 32 1 -0.01 0.01 -0.00 -0.25 0.62 -0.02 -0.00 0.00 -0.00 33 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 36 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 94 95 96 A A A Frequencies -- 3088.9428 3154.3083 3169.0619 Red. masses -- 1.1066 1.1011 1.0884 Frc consts -- 6.2213 6.4546 6.4403 IR Inten -- 50.9838 29.3086 18.6459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.08 -0.05 -0.08 0.01 0.04 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 0.00 0.00 -0.00 -0.00 -0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 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 0.00 -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 -0.00 -0.00 -0.00 0.00 0.00 0.00 16 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 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 0.00 0.00 0.00 0.00 0.00 0.00 21 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 23 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 24 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.05 -0.05 25 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.02 26 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.18 -0.15 -0.27 27 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.43 0.56 0.61 28 1 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.01 -0.01 -0.03 29 1 0.00 -0.00 0.00 0.02 0.02 0.02 0.01 0.02 0.02 30 1 -0.01 0.02 -0.01 0.89 0.00 -0.33 -0.01 0.00 0.00 31 1 -0.03 -0.26 0.65 -0.01 0.09 -0.20 -0.00 -0.00 -0.00 32 1 0.27 -0.65 -0.00 0.07 -0.21 0.01 -0.00 -0.00 -0.00 33 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 34 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 35 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 36 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 37 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 97 98 99 A A A Frequencies -- 3176.6400 3182.1885 3191.5097 Red. masses -- 1.0898 1.0892 1.0942 Frc consts -- 6.4794 6.4984 6.5668 IR Inten -- 18.4527 16.1845 16.4107 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 0.01 0.01 -0.00 -0.00 -0.00 5 6 -0.00 0.00 0.00 0.04 -0.04 -0.06 -0.00 0.00 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 -0.00 -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 0.00 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 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.04 -0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.44 0.84 0.25 0.00 0.01 0.00 -0.00 -0.00 -0.00 16 1 0.08 -0.12 -0.03 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 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 22 1 0.01 0.01 0.01 0.00 0.01 0.01 -0.00 -0.00 -0.00 23 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.03 -0.06 26 1 -0.00 0.00 0.00 -0.03 0.03 0.05 -0.47 0.39 0.70 27 1 -0.00 -0.00 -0.00 0.03 0.04 0.04 0.16 0.21 0.22 28 1 0.01 -0.00 -0.01 -0.47 0.40 0.75 0.04 -0.03 -0.06 29 1 0.00 0.00 0.00 -0.09 -0.12 -0.13 0.01 0.01 0.02 30 1 -0.00 0.00 0.00 0.02 -0.00 -0.01 -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 35 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 36 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 100 101 102 A A A Frequencies -- 3200.2549 3217.6076 3224.5332 Red. masses -- 1.0886 1.0923 1.0930 Frc consts -- 6.5690 6.6626 6.6959 IR Inten -- 13.8555 10.9712 2.7032 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 -0.04 -0.05 -0.06 -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 0.00 -0.00 0.00 -0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 10 6 0.04 -0.07 -0.02 0.00 -0.00 -0.00 0.01 -0.01 -0.00 11 6 0.01 0.02 0.01 -0.00 -0.00 -0.00 -0.02 -0.03 -0.01 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 0.04 -0.06 -0.02 14 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.11 0.03 16 1 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.49 0.72 0.20 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 -0.12 -0.23 -0.07 0.00 0.00 0.00 0.18 0.34 0.10 21 1 -0.51 0.79 0.21 -0.00 0.00 0.00 -0.05 0.07 0.02 22 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 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 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 28 1 -0.00 0.00 0.00 -0.10 0.08 0.15 -0.00 0.00 0.00 29 1 -0.00 -0.00 -0.00 0.45 0.58 0.64 0.00 0.00 0.00 30 1 0.00 -0.00 -0.00 -0.02 0.00 0.01 0.00 0.00 -0.00 31 1 0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.00 -0.00 0.00 32 1 0.00 -0.00 0.00 -0.01 0.02 -0.00 -0.00 0.00 0.00 33 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 35 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 36 8 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 37 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 103 104 105 A A A Frequencies -- 3225.6631 3773.7318 3796.6439 Red. masses -- 1.0939 1.0664 1.0666 Frc consts -- 6.7061 8.9475 9.0588 IR Inten -- 3.1755 19.4041 13.8573 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 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.04 -0.07 -0.02 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 -0.02 0.03 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.03 -0.06 -0.02 0.00 0.00 0.00 -0.00 -0.00 -0.00 16 1 0.22 -0.33 -0.09 -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 0.40 0.74 0.22 0.00 -0.00 -0.00 -0.00 0.00 -0.00 21 1 -0.13 0.20 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 22 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 24 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 25 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 0.04 -0.05 0.01 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 -0.59 0.79 -0.16 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 36 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.01 0.01 37 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.97 -0.20 -0.13 ------------------- - 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 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 8 and mass 15.99491 Atom 37 has atomic number 1 and mass 1.00783 Molecular mass: 290.10285 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1705.00145******************** X 0.99999 0.00280 0.00326 Y -0.00360 0.95937 0.28213 Z -0.00233 -0.28214 0.95937 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05080 0.00461 0.00458 Rotational constants (GHZ): 1.05850 0.09614 0.09549 1 imaginary frequencies ignored. Zero-point vibrational energy 737479.1 (Joules/Mol) 176.26174 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 29.20 34.41 48.37 55.44 71.46 (Kelvin) 105.04 117.27 133.82 162.58 164.71 186.41 225.17 257.58 329.73 359.65 389.90 403.83 429.40 459.55 470.12 571.99 610.34 611.97 619.99 661.60 702.16 726.76 777.69 783.72 790.24 827.04 910.78 917.30 936.41 967.54 1031.08 1071.75 1098.02 1116.91 1171.79 1177.15 1183.81 1195.50 1214.41 1233.53 1262.95 1311.48 1363.56 1399.53 1410.25 1424.87 1438.19 1455.45 1463.66 1502.43 1509.34 1615.71 1626.68 1631.37 1663.41 1702.68 1711.71 1724.66 1731.40 1763.24 1803.59 1811.07 1869.65 1884.77 1897.24 1908.34 1927.25 1959.28 1975.31 1986.60 2018.46 2079.65 2083.02 2099.27 2106.11 2118.73 2132.55 2163.13 2199.78 2203.99 2291.41 2327.04 2355.21 2371.22 4334.30 4343.27 4401.38 4444.30 4538.35 4559.57 4570.48 4578.46 4591.87 4604.45 4629.42 4639.38 4641.01 5429.56 5462.52 Zero-point correction= 0.280891 (Hartree/Particle) Thermal correction to Energy= 0.301568 Thermal correction to Enthalpy= 0.302512 Thermal correction to Gibbs Free Energy= 0.228259 Sum of electronic and zero-point Energies= -1011.967799 Sum of electronic and thermal Energies= -1011.947123 Sum of electronic and thermal Enthalpies= -1011.946178 Sum of electronic and thermal Free Energies= -1012.020431 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 189.237 76.478 156.279 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.893 Rotational 0.889 2.981 34.758 Vibrational 187.459 70.517 78.628 Vibration 1 0.593 1.986 6.605 Vibration 2 0.593 1.985 6.279 Vibration 3 0.594 1.983 5.603 Vibration 4 0.594 1.981 5.333 Vibration 5 0.595 1.978 4.831 Vibration 6 0.599 1.967 4.071 Vibration 7 0.600 1.962 3.854 Vibration 8 0.602 1.954 3.596 Vibration 9 0.607 1.939 3.217 Vibration 10 0.607 1.937 3.191 Vibration 11 0.612 1.924 2.953 Vibration 12 0.620 1.895 2.592 Vibration 13 0.629 1.868 2.339 Vibration 14 0.652 1.796 1.885 Vibration 15 0.663 1.763 1.731 Vibration 16 0.675 1.727 1.590 Vibration 17 0.680 1.709 1.530 Vibration 18 0.692 1.677 1.426 Vibration 19 0.705 1.636 1.313 Vibration 20 0.710 1.622 1.276 Vibration 21 0.764 1.475 0.972 Vibration 22 0.786 1.418 0.878 Vibration 23 0.787 1.415 0.874 Vibration 24 0.792 1.403 0.856 Vibration 25 0.818 1.339 0.767 Vibration 26 0.844 1.277 0.689 Vibration 27 0.860 1.239 0.645 Vibration 28 0.896 1.160 0.564 Vibration 29 0.900 1.151 0.555 Vibration 30 0.905 1.141 0.546 Vibration 31 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.101937-104 -104.991670 -241.752254 Total V=0 0.161841D+25 24.209088 55.743484 Vib (Bot) 0.596152-120 -120.224643 -276.827471 Vib (Bot) 1 0.102080D+02 1.008939 2.323168 Vib (Bot) 2 0.865937D+01 0.937486 2.158642 Vib (Bot) 3 0.615689D+01 0.789361 1.817571 Vib (Bot) 4 0.536991D+01 0.729967 1.680810 Vib (Bot) 5 0.416251D+01 0.619356 1.426119 Vib (Bot) 6 0.282371D+01 0.450820 1.038050 Vib (Bot) 7 0.252619D+01 0.402466 0.926712 Vib (Bot) 8 0.220942D+01 0.344278 0.792729 Vib (Bot) 9 0.181129D+01 0.257988 0.594039 Vib (Bot) 10 0.178729D+01 0.252195 0.580700 Vib (Bot) 11 0.157369D+01 0.196920 0.453426 Vib (Bot) 12 0.129318D+01 0.111659 0.257105 Vib (Bot) 13 0.112226D+01 0.050092 0.115341 Vib (Bot) 14 0.859728D+00 -0.065639 -0.151139 Vib (Bot) 15 0.780782D+00 -0.107470 -0.247459 Vib (Bot) 16 0.712789D+00 -0.147039 -0.338569 Vib (Bot) 17 0.684742D+00 -0.164473 -0.378713 Vib (Bot) 18 0.637772D+00 -0.195335 -0.449775 Vib (Bot) 19 0.588745D+00 -0.230073 -0.529763 Vib (Bot) 20 0.572966D+00 -0.241871 -0.556928 Vib (Bot) 21 0.449130D+00 -0.347628 -0.800443 Vib (Bot) 22 0.412586D+00 -0.384485 -0.885310 Vib (Bot) 23 0.411126D+00 -0.386025 -0.888857 Vib (Bot) 24 0.404060D+00 -0.393555 -0.906193 Vib (Bot) 25 0.369940D+00 -0.431869 -0.994415 Vib (Bot) 26 0.340331D+00 -0.468099 -1.077837 Vib (Bot) 27 0.323891D+00 -0.489601 -1.127349 Vib (Bot) 28 0.292970D+00 -0.533177 -1.227686 Vib (Bot) 29 0.289564D+00 -0.538256 -1.239380 Vib (Bot) 30 0.285929D+00 -0.543742 -1.252011 Vib (Bot) 31 0.266470D+00 -0.574352 -1.322495 Vib (V=0) 0.946487D+09 8.976114 20.668267 Vib (V=0) 1 0.107202D+02 1.030203 2.372130 Vib (V=0) 2 0.917379D+01 0.962549 2.216351 Vib (V=0) 3 0.667715D+01 0.824591 1.898692 Vib (V=0) 4 0.589313D+01 0.770346 1.773788 Vib (V=0) 5 0.469243D+01 0.671398 1.545952 Vib (V=0) 6 0.336763D+01 0.527325 1.214210 Vib (V=0) 7 0.307519D+01 0.487873 1.123368 Vib (V=0) 8 0.276529D+01 0.441740 1.017144 Vib (V=0) 9 0.237903D+01 0.376401 0.866694 Vib (V=0) 10 0.235591D+01 0.372159 0.856927 Vib (V=0) 11 0.215122D+01 0.332684 0.766033 Vib (V=0) 12 0.188648D+01 0.275651 0.634711 Vib (V=0) 13 0.172860D+01 0.237695 0.547312 Vib (V=0) 14 0.149455D+01 0.174511 0.401826 Vib (V=0) 15 0.142716D+01 0.154472 0.355684 Vib (V=0) 16 0.137067D+01 0.136933 0.315301 Vib (V=0) 17 0.134786D+01 0.129646 0.298520 Vib (V=0) 18 0.131040D+01 0.117405 0.270335 Vib (V=0) 19 0.127241D+01 0.104628 0.240914 Vib (V=0) 20 0.126045D+01 0.100527 0.231472 Vib (V=0) 21 0.117210D+01 0.068964 0.158797 Vib (V=0) 22 0.114825D+01 0.060036 0.138239 Vib (V=0) 23 0.114732D+01 0.059685 0.137430 Vib (V=0) 24 0.114286D+01 0.057992 0.133531 Vib (V=0) 25 0.112198D+01 0.049984 0.115092 Vib (V=0) 26 0.110483D+01 0.043297 0.099696 Vib (V=0) 27 0.109574D+01 0.039707 0.091429 Vib (V=0) 28 0.107951D+01 0.033226 0.076507 Vib (V=0) 29 0.107780D+01 0.032536 0.074917 Vib (V=0) 30 0.107598D+01 0.031805 0.073234 Vib (V=0) 31 0.106657D+01 0.027991 0.064452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.194215D+09 8.288282 19.084474 Rotational 0.880423D+07 6.944691 15.990743 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000191 0.000000211 -0.000001784 2 8 -0.000000066 -0.000002194 -0.000000493 3 6 0.000000049 -0.000000596 0.000000015 4 6 0.000000263 0.000000965 -0.000000733 5 6 -0.000000064 0.000001019 0.000000069 6 6 -0.000000276 0.000001041 -0.000000407 7 6 0.000002257 -0.000000504 -0.000000455 8 6 -0.000001291 0.000001406 0.000000707 9 6 -0.000000201 0.000000730 0.000000038 10 6 -0.000000279 -0.000000856 0.000002674 11 6 0.000000072 0.000000264 0.000001392 12 6 -0.000000299 0.000000938 0.000000704 13 6 0.000000209 0.000001523 -0.000001442 14 6 -0.000000014 0.000002172 -0.000002288 15 1 0.000000392 0.000002117 -0.000002819 16 1 0.000000385 0.000002363 -0.000002491 17 7 0.000000472 0.000001144 0.000000311 18 8 -0.000000025 0.000002539 -0.000001092 19 8 -0.000000336 -0.000000119 0.000002436 20 1 -0.000000374 -0.000000627 0.000003185 21 1 -0.000000356 -0.000000821 0.000002659 22 1 0.000000478 0.000001130 -0.000000930 23 1 -0.000000489 -0.000001256 0.000002929 24 6 0.000000215 -0.000002746 0.000001459 25 6 -0.000000487 -0.000002748 0.000000687 26 1 -0.000000295 -0.000003946 0.000001133 27 1 -0.000000142 -0.000003764 0.000002450 28 1 -0.000000118 0.000002808 -0.000000508 29 1 0.000000267 0.000001781 -0.000001451 30 1 0.000000191 -0.000000767 -0.000001986 31 1 0.000000232 0.000001231 -0.000000865 32 1 0.000000318 0.000000214 -0.000003162 33 8 -0.000001464 0.000001416 0.000002281 34 1 0.000000127 0.000002165 0.000003333 35 1 0.000000526 -0.000004598 0.000000536 36 8 0.000000313 -0.000000061 -0.000004515 37 1 -0.000000380 -0.000003575 -0.000001576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004598 RMS 0.000001612 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000004211 RMS 0.000000551 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 --- -0.03557 0.00034 0.00087 0.00291 0.00351 Eigenvalues --- 0.00408 0.00457 0.00547 0.01353 0.01392 Eigenvalues --- 0.01584 0.01638 0.01734 0.01807 0.01849 Eigenvalues --- 0.01966 0.02000 0.02109 0.02153 0.02171 Eigenvalues --- 0.02229 0.02380 0.02440 0.02514 0.02669 Eigenvalues --- 0.02781 0.02852 0.02902 0.03160 0.03248 Eigenvalues --- 0.04473 0.04646 0.05422 0.05620 0.06500 Eigenvalues --- 0.07440 0.07940 0.08325 0.08417 0.09345 Eigenvalues --- 0.10703 0.10755 0.10990 0.11224 0.11416 Eigenvalues --- 0.11667 0.11730 0.12183 0.12417 0.12441 Eigenvalues --- 0.12576 0.15660 0.16464 0.17062 0.17359 Eigenvalues --- 0.17913 0.17993 0.18063 0.18363 0.18771 Eigenvalues --- 0.19252 0.19458 0.19812 0.21748 0.22036 Eigenvalues --- 0.22045 0.23604 0.25100 0.27471 0.28453 Eigenvalues --- 0.29053 0.30294 0.31218 0.32510 0.32764 Eigenvalues --- 0.33036 0.33040 0.33369 0.34407 0.34506 Eigenvalues --- 0.35515 0.35682 0.35733 0.35939 0.36051 Eigenvalues --- 0.36362 0.36673 0.36699 0.37487 0.38946 Eigenvalues --- 0.39260 0.40795 0.41835 0.43160 0.44301 Eigenvalues --- 0.45471 0.46060 0.46344 0.48770 0.51017 Eigenvalues --- 0.51213 0.51737 0.51754 0.52515 0.68346 Eigenvectors required to have negative eigenvalues: R38 R19 R17 D44 D33 1 0.80855 -0.52380 0.10610 0.06346 0.06263 R27 D35 D39 D45 D43 1 0.06211 -0.06148 0.06005 -0.05921 0.05902 Angle between quadratic step and forces= 61.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00091437 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70245 -0.00000 0.00000 -0.00000 -0.00000 2.70244 R2 2.06698 -0.00000 0.00000 0.00000 0.00000 2.06698 R3 2.07818 0.00000 0.00000 0.00000 0.00000 2.07818 R4 2.07809 -0.00000 0.00000 0.00000 0.00000 2.07809 R5 2.58766 0.00000 0.00000 0.00001 0.00001 2.58766 R6 2.65207 0.00000 0.00000 -0.00001 -0.00001 2.65206 R7 2.65224 -0.00000 0.00000 0.00001 0.00001 2.65225 R8 2.64566 -0.00000 0.00000 0.00001 0.00001 2.64567 R9 2.05461 0.00000 0.00000 -0.00000 -0.00000 2.05461 R10 2.64714 -0.00000 0.00000 -0.00001 -0.00001 2.64712 R11 2.05996 -0.00000 0.00000 -0.00000 -0.00000 2.05996 R12 2.87209 0.00000 0.00000 0.00001 0.00001 2.87210 R13 2.65319 0.00000 0.00000 0.00000 0.00000 2.65319 R14 2.86807 -0.00000 0.00000 0.00003 0.00003 2.86810 R15 2.08131 0.00000 0.00000 0.00000 0.00000 2.08131 R16 2.75611 -0.00000 0.00000 -0.00005 -0.00005 2.75606 R17 2.75873 -0.00000 0.00000 0.00000 0.00000 2.75873 R18 2.07629 -0.00000 0.00000 0.00000 0.00000 2.07629 R19 2.45526 0.00000 0.00000 -0.00003 -0.00003 2.45522 R20 2.69066 -0.00000 0.00000 0.00000 0.00000 2.69066 R21 2.69217 -0.00000 0.00000 -0.00001 -0.00001 2.69216 R22 2.61617 0.00000 0.00000 -0.00000 -0.00000 2.61617 R23 2.05652 -0.00000 0.00000 0.00000 0.00000 2.05652 R24 2.66038 -0.00000 0.00000 0.00000 0.00000 2.66038 R25 2.05433 -0.00000 0.00000 -0.00000 -0.00000 2.05433 R26 2.66217 0.00000 0.00000 -0.00000 -0.00000 2.66217 R27 2.70334 0.00000 0.00000 0.00001 0.00001 2.70335 R28 2.61347 0.00000 0.00000 0.00001 0.00001 2.61348 R29 2.05442 0.00000 0.00000 0.00000 0.00000 2.05442 R30 2.06090 -0.00000 0.00000 -0.00000 -0.00000 2.06090 R31 2.35425 -0.00000 0.00000 -0.00000 -0.00000 2.35424 R32 2.35426 -0.00000 0.00000 -0.00000 -0.00000 2.35426 R33 3.93226 0.00000 0.00000 -0.00000 -0.00000 3.93225 R34 2.63548 0.00000 0.00000 -0.00000 -0.00000 2.63548 R35 2.06189 0.00000 0.00000 -0.00000 -0.00000 2.06189 R36 2.05958 0.00000 0.00000 0.00000 0.00000 2.05958 R37 1.82779 -0.00000 0.00000 -0.00000 -0.00000 1.82779 R38 2.57154 -0.00000 0.00000 0.00002 0.00002 2.57156 R39 1.82662 0.00000 0.00000 0.00000 0.00000 1.82662 A1 1.84562 0.00000 0.00000 0.00000 0.00000 1.84562 A2 1.93932 -0.00000 0.00000 -0.00000 -0.00000 1.93932 A3 1.93954 0.00000 0.00000 0.00000 0.00000 1.93955 A4 1.91202 -0.00000 0.00000 0.00000 0.00000 1.91202 A5 1.91197 0.00000 0.00000 -0.00000 -0.00000 1.91196 A6 1.91414 -0.00000 0.00000 -0.00000 -0.00000 1.91413 A7 2.06146 -0.00000 0.00000 -0.00001 -0.00001 2.06146 A8 2.17219 -0.00000 0.00000 0.00000 0.00000 2.17219 A9 2.02523 0.00000 0.00000 0.00000 0.00000 2.02523 A10 2.08575 -0.00000 0.00000 -0.00000 -0.00000 2.08575 A11 2.08658 0.00000 0.00000 -0.00000 -0.00000 2.08658 A12 2.11514 -0.00000 0.00000 0.00000 0.00000 2.11514 A13 2.08146 -0.00000 0.00000 -0.00000 -0.00000 2.08146 A14 2.12429 0.00000 0.00000 -0.00000 -0.00000 2.12429 A15 2.06974 -0.00000 0.00000 0.00002 0.00002 2.06976 A16 2.08912 0.00000 0.00000 -0.00002 -0.00002 2.08910 A17 2.11912 0.00000 0.00000 -0.00003 -0.00003 2.11909 A18 2.05584 -0.00000 0.00000 0.00001 0.00001 2.05585 A19 2.10823 -0.00000 0.00000 0.00002 0.00002 2.10825 A20 1.96496 -0.00000 0.00000 -0.00009 -0.00009 1.96487 A21 1.87400 0.00000 0.00000 0.00002 0.00002 1.87402 A22 1.93014 -0.00000 0.00000 0.00004 0.00004 1.93018 A23 1.91303 -0.00000 0.00000 -0.00000 -0.00000 1.91303 A24 1.89605 0.00000 0.00000 0.00001 0.00001 1.89606 A25 2.06719 -0.00000 0.00000 -0.00002 -0.00002 2.06717 A26 1.93681 0.00000 0.00000 -0.00004 -0.00004 1.93678 A27 1.85477 -0.00000 0.00000 -0.00012 -0.00012 1.85466 A28 1.94248 0.00000 0.00000 0.00002 0.00002 1.94250 A29 1.83971 0.00000 0.00000 0.00002 0.00002 1.83973 A30 1.79725 0.00000 0.00000 0.00016 0.00016 1.79740 A31 2.15363 -0.00000 0.00000 -0.00004 -0.00004 2.15359 A32 2.09153 0.00000 0.00000 0.00003 0.00003 2.09156 A33 2.03529 -0.00000 0.00000 0.00000 0.00000 2.03529 A34 2.12734 0.00000 0.00000 0.00000 0.00000 2.12734 A35 2.08991 -0.00000 0.00000 -0.00001 -0.00001 2.08991 A36 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06593 A37 2.08868 -0.00000 0.00000 -0.00000 -0.00000 2.08868 A38 2.10808 0.00000 0.00000 0.00000 0.00000 2.10808 A39 2.08641 0.00000 0.00000 0.00000 0.00000 2.08641 A40 2.09854 -0.00000 0.00000 0.00000 0.00000 2.09854 A41 2.09200 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A42 2.09263 0.00000 0.00000 0.00000 0.00000 2.09263 A43 2.08263 -0.00000 0.00000 -0.00000 -0.00000 2.08263 A44 2.08959 -0.00000 0.00000 -0.00000 -0.00000 2.08959 A45 2.11095 0.00000 0.00000 0.00000 0.00000 2.11095 A46 2.13388 0.00000 0.00000 -0.00000 -0.00000 2.13388 A47 2.07239 -0.00000 0.00000 0.00000 0.00000 2.07239 A48 2.07691 0.00000 0.00000 0.00000 0.00000 2.07691 A49 2.07790 0.00000 0.00000 0.00000 0.00000 2.07790 A50 2.07838 -0.00000 0.00000 -0.00000 -0.00000 2.07838 A51 2.12690 -0.00000 0.00000 0.00000 0.00000 2.12691 A52 2.11964 0.00000 0.00000 -0.00001 -0.00001 2.11963 A53 2.08662 -0.00000 0.00000 0.00001 0.00001 2.08662 A54 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A55 2.09423 -0.00000 0.00000 0.00000 0.00000 2.09423 A56 2.07850 -0.00000 0.00000 -0.00000 -0.00000 2.07849 A57 2.11044 0.00000 0.00000 -0.00000 -0.00000 2.11044 A58 1.88345 0.00000 0.00000 0.00001 0.00001 1.88346 A59 1.62460 0.00000 0.00000 -0.00004 -0.00004 1.62455 A60 1.81689 0.00000 0.00000 -0.00005 -0.00005 1.81684 A61 3.14653 -0.00000 0.00000 -0.00006 -0.00006 3.14646 A62 3.12621 0.00000 0.00000 0.00028 0.00028 3.12649 D1 -3.14047 0.00000 0.00000 0.00007 0.00007 -3.14039 D2 -1.06720 0.00000 0.00000 0.00007 0.00007 -1.06713 D3 1.06940 0.00000 0.00000 0.00007 0.00007 1.06947 D4 0.00120 -0.00000 0.00000 -0.00013 -0.00013 0.00107 D5 3.13713 -0.00000 0.00000 -0.00014 -0.00014 3.13699 D6 3.14128 -0.00000 0.00000 -0.00001 -0.00001 3.14127 D7 -0.00011 -0.00000 0.00000 -0.00001 -0.00001 -0.00011 D8 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D9 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D10 -3.13808 0.00000 0.00000 0.00002 0.00002 -3.13805 D11 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D12 -0.00185 0.00000 0.00000 0.00002 0.00002 -0.00184 D13 3.13326 0.00000 0.00000 -0.00001 -0.00001 3.13325 D14 -0.00196 -0.00000 0.00000 -0.00002 -0.00002 -0.00198 D15 -3.13518 0.00000 0.00000 0.00001 0.00001 -3.13518 D16 3.13943 -0.00000 0.00000 -0.00002 -0.00002 3.13941 D17 0.00620 0.00000 0.00000 0.00001 0.00001 0.00621 D18 3.13745 -0.00000 0.00000 -0.00013 -0.00013 3.13732 D19 -0.00521 0.00000 0.00000 0.00003 0.00003 -0.00518 D20 -0.01260 -0.00000 0.00000 -0.00016 -0.00016 -0.01276 D21 3.12792 0.00000 0.00000 -0.00000 -0.00000 3.12792 D22 -1.16541 -0.00000 0.00000 -0.00122 -0.00122 -1.16663 D23 3.01068 -0.00000 0.00000 -0.00118 -0.00118 3.00950 D24 0.95922 -0.00000 0.00000 -0.00124 -0.00124 0.95797 D25 1.97728 -0.00000 0.00000 -0.00139 -0.00139 1.97590 D26 -0.12982 -0.00000 0.00000 -0.00134 -0.00134 -0.13116 D27 -2.18128 -0.00000 0.00000 -0.00141 -0.00141 -2.18268 D28 0.00899 -0.00000 0.00000 -0.00001 -0.00001 0.00898 D29 -3.13158 -0.00000 0.00000 -0.00002 -0.00002 -3.13160 D30 -3.13366 0.00000 0.00000 0.00015 0.00015 -3.13351 D31 0.00895 -0.00000 0.00000 0.00014 0.00014 0.00909 D32 -3.07820 0.00000 0.00000 -0.00021 -0.00021 -3.07841 D33 0.92670 0.00000 0.00000 -0.00018 -0.00018 0.92651 D34 -1.01489 0.00000 0.00000 -0.00029 -0.00029 -1.01518 D35 -0.99363 -0.00000 0.00000 -0.00024 -0.00024 -0.99388 D36 3.01126 -0.00000 0.00000 -0.00021 -0.00021 3.01104 D37 1.06968 -0.00000 0.00000 -0.00032 -0.00032 1.06935 D38 1.06113 0.00000 0.00000 -0.00021 -0.00021 1.06093 D39 -1.21716 0.00000 0.00000 -0.00018 -0.00018 -1.21734 D40 3.12444 0.00000 0.00000 -0.00029 -0.00029 3.12416 D41 0.93281 0.00000 0.00000 0.00018 0.00018 0.93299 D42 3.09753 0.00000 0.00000 0.00011 0.00011 3.09764 D43 0.50829 0.00000 0.00000 0.00043 0.00043 0.50872 D44 -2.71544 0.00000 0.00000 0.00043 0.00043 -2.71501 D45 2.78402 0.00000 0.00000 0.00038 0.00038 2.78439 D46 -0.43971 0.00000 0.00000 0.00037 0.00037 -0.43934 D47 -1.56291 0.00000 0.00000 0.00058 0.00058 -1.56233 D48 1.49655 0.00000 0.00000 0.00058 0.00058 1.49713 D49 0.60547 0.00000 0.00000 -0.00027 -0.00027 0.60519 D50 2.81650 -0.00000 0.00000 -0.00041 -0.00041 2.81609 D51 -1.43251 0.00000 0.00000 -0.00025 -0.00025 -1.43276 D52 3.05746 0.00000 0.00000 -0.00001 -0.00001 3.05745 D53 -0.08904 0.00000 0.00000 0.00002 0.00002 -0.08903 D54 -0.00445 0.00000 0.00000 -0.00000 -0.00000 -0.00445 D55 3.13224 -0.00000 0.00000 0.00002 0.00002 3.13225 D56 -3.06110 -0.00000 0.00000 -0.00001 -0.00001 -3.06111 D57 0.08341 -0.00000 0.00000 0.00001 0.00001 0.08342 D58 0.00380 -0.00000 0.00000 -0.00002 -0.00002 0.00379 D59 -3.13487 0.00000 0.00000 0.00000 0.00000 -3.13487 D60 0.00234 0.00000 0.00000 0.00002 0.00002 0.00236 D61 3.13788 -0.00000 0.00000 0.00002 0.00002 3.13791 D62 -3.13441 0.00000 0.00000 -0.00000 -0.00000 -3.13441 D63 0.00113 0.00000 0.00000 0.00000 0.00000 0.00114 D64 0.00063 -0.00000 0.00000 -0.00001 -0.00001 0.00062 D65 3.13583 -0.00000 0.00000 -0.00001 -0.00001 3.13582 D66 -3.13498 0.00000 0.00000 -0.00002 -0.00002 -3.13500 D67 0.00021 -0.00000 0.00000 -0.00002 -0.00002 0.00020 D68 -0.00127 -0.00000 0.00000 -0.00001 -0.00001 -0.00128 D69 3.13441 -0.00000 0.00000 -0.00001 -0.00001 3.13440 D70 -3.13647 0.00000 0.00000 -0.00001 -0.00001 -3.13648 D71 -0.00079 0.00000 0.00000 -0.00001 -0.00001 -0.00080 D72 -3.13946 0.00000 0.00000 0.00011 0.00011 -3.13935 D73 0.00319 0.00000 0.00000 0.00011 0.00011 0.00329 D74 -0.00424 0.00000 0.00000 0.00011 0.00011 -0.00413 D75 3.13841 0.00000 0.00000 0.00011 0.00011 3.13852 D76 -0.00104 0.00000 0.00000 0.00002 0.00002 -0.00102 D77 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D78 -3.13665 0.00000 0.00000 0.00002 0.00002 -3.13663 D79 0.00202 -0.00000 0.00000 0.00000 0.00000 0.00202 D80 -2.11687 -0.00000 0.00000 -0.00011 -0.00011 -2.11698 D81 -0.00558 -0.00000 0.00000 -0.00001 -0.00001 -0.00559 D82 -3.14057 -0.00000 0.00000 0.00001 0.00001 -3.14056 D83 3.13501 0.00000 0.00000 -0.00000 -0.00000 3.13500 D84 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.004486 0.001800 NO RMS Displacement 0.000914 0.001200 YES Predicted change in Energy=-6.294828D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4301 -DE/DX = 0.0 ! ! R2 R(1,30) 1.0938 -DE/DX = 0.0 ! ! R3 R(1,31) 1.0997 -DE/DX = 0.0 ! ! R4 R(1,32) 1.0997 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3693 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4034 -DE/DX = 0.0 ! ! R7 R(3,25) 1.4035 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4 -DE/DX = 0.0 ! ! R9 R(4,29) 1.0873 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4008 -DE/DX = 0.0 ! ! R11 R(5,28) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5198 -DE/DX = 0.0 ! ! R13 R(6,24) 1.404 -DE/DX = 0.0 ! ! R14 R(7,8) 1.5177 -DE/DX = 0.0 ! ! R15 R(7,23) 1.1014 -DE/DX = 0.0 ! ! R16 R(7,33) 1.4585 -DE/DX = 0.0 ! ! R17 R(8,9) 1.4599 -DE/DX = 0.0 ! ! R18 R(8,22) 1.0987 -DE/DX = 0.0 ! ! R19 R(8,35) 1.2993 -DE/DX = 0.0 ! ! R20 R(9,10) 1.4238 -DE/DX = 0.0 ! ! R21 R(9,14) 1.4246 -DE/DX = 0.0 ! ! R22 R(10,11) 1.3844 -DE/DX = 0.0 ! ! R23 R(10,21) 1.0883 -DE/DX = 0.0 ! ! R24 R(11,12) 1.4078 -DE/DX = 0.0 ! ! R25 R(11,20) 1.0871 -DE/DX = 0.0 ! ! R26 R(12,13) 1.4088 -DE/DX = 0.0 ! ! R27 R(12,17) 1.4305 -DE/DX = 0.0 ! ! R28 R(13,14) 1.383 -DE/DX = 0.0 ! ! R29 R(13,16) 1.0872 -DE/DX = 0.0 ! ! R30 R(14,15) 1.0906 -DE/DX = 0.0 ! ! R31 R(17,18) 1.2458 -DE/DX = 0.0 ! ! R32 R(17,19) 1.2458 -DE/DX = 0.0 ! ! R33 R(23,33) 2.0809 -DE/DX = 0.0 ! ! R34 R(24,25) 1.3946 -DE/DX = 0.0 ! ! R35 R(24,27) 1.0911 -DE/DX = 0.0 ! ! R36 R(25,26) 1.0899 -DE/DX = 0.0 ! ! R37 R(33,34) 0.9672 -DE/DX = 0.0 ! ! R38 R(35,36) 1.3608 -DE/DX = 0.0 ! ! R39 R(36,37) 0.9666 -DE/DX = 0.0 ! ! A1 A(2,1,30) 105.7461 -DE/DX = 0.0 ! ! A2 A(2,1,31) 111.1151 -DE/DX = 0.0 ! ! A3 A(2,1,32) 111.1276 -DE/DX = 0.0 ! ! A4 A(30,1,31) 109.5504 -DE/DX = 0.0 ! ! A5 A(30,1,32) 109.5476 -DE/DX = 0.0 ! ! A6 A(31,1,32) 109.672 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1131 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.4571 -DE/DX = 0.0 ! ! A9 A(2,3,25) 116.0372 -DE/DX = 0.0 ! ! A10 A(4,3,25) 119.5049 -DE/DX = 0.0 ! ! A11 A(3,4,5) 119.5524 -DE/DX = 0.0 ! ! A12 A(3,4,29) 121.1886 -DE/DX = 0.0 ! ! A13 A(5,4,29) 119.259 -DE/DX = 0.0 ! ! A14 A(4,5,6) 121.713 -DE/DX = 0.0 ! ! A15 A(4,5,28) 118.5874 -DE/DX = 0.0 ! ! A16 A(6,5,28) 119.6979 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.4164 -DE/DX = 0.0 ! ! A18 A(5,6,24) 117.7909 -DE/DX = 0.0 ! ! A19 A(7,6,24) 120.7927 -DE/DX = 0.0 ! ! A20 A(6,7,8) 112.5839 -DE/DX = 0.0 ! ! A21 A(6,7,23) 107.3722 -DE/DX = 0.0 ! ! A22 A(6,7,33) 110.5889 -DE/DX = 0.0 ! ! A23 A(8,7,23) 109.6087 -DE/DX = 0.0 ! ! A24 A(8,7,33) 108.6357 -DE/DX = 0.0 ! ! A25 A(7,8,9) 118.4412 -DE/DX = 0.0 ! ! A26 A(7,8,22) 110.9713 -DE/DX = 0.0 ! ! A27 A(7,8,35) 106.2707 -DE/DX = 0.0 ! ! A28 A(9,8,22) 111.2958 -DE/DX = 0.0 ! ! A29 A(9,8,35) 105.4076 -DE/DX = 0.0 ! ! A30 A(22,8,35) 102.9747 -DE/DX = 0.0 ! ! A31 A(8,9,10) 123.3938 -DE/DX = 0.0 ! ! A32 A(8,9,14) 119.836 -DE/DX = 0.0 ! ! A33 A(10,9,14) 116.6136 -DE/DX = 0.0 ! ! A34 A(9,10,11) 121.8876 -DE/DX = 0.0 ! ! A35 A(9,10,21) 119.7431 -DE/DX = 0.0 ! ! A36 A(11,10,21) 118.3687 -DE/DX = 0.0 ! ! A37 A(10,11,12) 119.6726 -DE/DX = 0.0 ! ! A38 A(10,11,20) 120.784 -DE/DX = 0.0 ! ! A39 A(12,11,20) 119.5425 -DE/DX = 0.0 ! ! A40 A(11,12,13) 120.2372 -DE/DX = 0.0 ! ! A41 A(11,12,17) 119.8628 -DE/DX = 0.0 ! ! A42 A(13,12,17) 119.8989 -DE/DX = 0.0 ! ! A43 A(12,13,14) 119.3261 -DE/DX = 0.0 ! ! A44 A(12,13,16) 119.7245 -DE/DX = 0.0 ! ! A45 A(14,13,16) 120.9485 -DE/DX = 0.0 ! ! A46 A(9,14,13) 122.2624 -DE/DX = 0.0 ! ! A47 A(9,14,15) 118.7393 -DE/DX = 0.0 ! ! A48 A(13,14,15) 118.9982 -DE/DX = 0.0 ! ! A49 A(12,17,18) 119.0547 -DE/DX = 0.0 ! ! A50 A(12,17,19) 119.0827 -DE/DX = 0.0 ! ! A51 A(18,17,19) 121.8626 -DE/DX = 0.0 ! ! A52 A(6,24,25) 121.4463 -DE/DX = 0.0 ! ! A53 A(6,24,27) 119.5544 -DE/DX = 0.0 ! ! A54 A(25,24,27) 118.9993 -DE/DX = 0.0 ! ! A55 A(3,25,24) 119.9904 -DE/DX = 0.0 ! ! A56 A(3,25,26) 119.0891 -DE/DX = 0.0 ! ! A57 A(24,25,26) 120.9195 -DE/DX = 0.0 ! ! A58 A(7,33,34) 107.9139 -DE/DX = 0.0 ! ! A59 A(23,33,34) 93.0825 -DE/DX = 0.0 ! ! A60 A(35,36,37) 104.1002 -DE/DX = 0.0 ! ! A61 L(8,35,36,1,-1) 180.2826 -DE/DX = 0.0 ! ! A62 L(8,35,36,1,-2) 179.1187 -DE/DX = 0.0 ! ! D1 D(30,1,2,3) -179.9356 -DE/DX = 0.0 ! ! D2 D(31,1,2,3) -61.1462 -DE/DX = 0.0 ! ! D3 D(32,1,2,3) 61.2719 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0689 -DE/DX = 0.0 ! ! D5 D(1,2,3,25) 179.7442 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 179.9818 -DE/DX = 0.0 ! ! D7 D(2,3,4,29) -0.0061 -DE/DX = 0.0 ! ! D8 D(25,3,4,5) 0.3171 -DE/DX = 0.0 ! ! D9 D(25,3,4,29) -179.6708 -DE/DX = 0.0 ! ! D10 D(2,3,25,24) -179.7986 -DE/DX = 0.0 ! ! D11 D(2,3,25,26) -0.17 -DE/DX = 0.0 ! ! D12 D(4,3,25,24) -0.1063 -DE/DX = 0.0 ! ! D13 D(4,3,25,26) 179.5224 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.1121 -DE/DX = 0.0 ! ! D15 D(3,4,5,28) -179.6327 -DE/DX = 0.0 ! ! D16 D(29,4,5,6) 179.8761 -DE/DX = 0.0 ! ! D17 D(29,4,5,28) 0.3554 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 179.7626 -DE/DX = 0.0 ! ! D19 D(4,5,6,24) -0.2986 -DE/DX = 0.0 ! ! D20 D(28,5,6,7) -0.722 -DE/DX = 0.0 ! ! D21 D(28,5,6,24) 179.2169 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) -66.7731 -DE/DX = 0.0 ! ! D23 D(5,6,7,23) 172.4991 -DE/DX = 0.0 ! ! D24 D(5,6,7,33) 54.959 -DE/DX = 0.0 ! ! D25 D(24,6,7,8) 113.2899 -DE/DX = 0.0 ! ! D26 D(24,6,7,23) -7.4379 -DE/DX = 0.0 ! ! D27 D(24,6,7,33) -124.978 -DE/DX = 0.0 ! ! D28 D(5,6,24,25) 0.5153 -DE/DX = 0.0 ! ! D29 D(5,6,24,27) -179.4265 -DE/DX = 0.0 ! ! D30 D(7,6,24,25) -179.5455 -DE/DX = 0.0 ! ! D31 D(7,6,24,27) 0.5127 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -176.3676 -DE/DX = 0.0 ! ! D33 D(6,7,8,22) 53.0959 -DE/DX = 0.0 ! ! D34 D(6,7,8,35) -58.1487 -DE/DX = 0.0 ! ! D35 D(23,7,8,9) -56.931 -DE/DX = 0.0 ! ! D36 D(23,7,8,22) 172.5325 -DE/DX = 0.0 ! ! D37 D(23,7,8,35) 61.2879 -DE/DX = 0.0 ! ! D38 D(33,7,8,9) 60.7985 -DE/DX = 0.0 ! ! D39 D(33,7,8,22) -69.738 -DE/DX = 0.0 ! ! D40 D(33,7,8,35) 179.0175 -DE/DX = 0.0 ! ! D41 D(6,7,33,34) 53.4459 -DE/DX = 0.0 ! ! D42 D(8,7,33,34) 177.4755 -DE/DX = 0.0 ! ! D43 D(7,8,9,10) 29.1228 -DE/DX = 0.0 ! ! D44 D(7,8,9,14) -155.583 -DE/DX = 0.0 ! ! D45 D(22,8,9,10) 159.5123 -DE/DX = 0.0 ! ! D46 D(22,8,9,14) -25.1935 -DE/DX = 0.0 ! ! D47 D(35,8,9,10) -89.5481 -DE/DX = 0.0 ! ! D48 D(35,8,9,14) 85.746 -DE/DX = 0.0 ! ! D49 D(7,8,36,37) 34.6906 -DE/DX = 0.0 ! ! D50 D(9,8,36,37) 161.3736 -DE/DX = 0.0 ! ! D51 D(22,8,36,37) -82.0766 -DE/DX = 0.0 ! ! D52 D(8,9,10,11) 175.1794 -DE/DX = 0.0 ! ! D53 D(8,9,10,21) -5.1017 -DE/DX = 0.0 ! ! D54 D(14,9,10,11) -0.255 -DE/DX = 0.0 ! ! D55 D(14,9,10,21) 179.4639 -DE/DX = 0.0 ! ! D56 D(8,9,14,13) -175.3883 -DE/DX = 0.0 ! ! D57 D(8,9,14,15) 4.7791 -DE/DX = 0.0 ! ! D58 D(10,9,14,13) 0.2178 -DE/DX = 0.0 ! ! D59 D(10,9,14,15) -179.6148 -DE/DX = 0.0 ! ! D60 D(9,10,11,12) 0.1343 -DE/DX = 0.0 ! ! D61 D(9,10,11,20) 179.7875 -DE/DX = 0.0 ! ! D62 D(21,10,11,12) -179.5883 -DE/DX = 0.0 ! ! D63 D(21,10,11,20) 0.0649 -DE/DX = 0.0 ! ! D64 D(10,11,12,13) 0.0361 -DE/DX = 0.0 ! ! D65 D(10,11,12,17) 179.6698 -DE/DX = 0.0 ! ! D66 D(20,11,12,13) -179.6214 -DE/DX = 0.0 ! ! D67 D(20,11,12,17) 0.0123 -DE/DX = 0.0 ! ! D68 D(11,12,13,14) -0.0728 -DE/DX = 0.0 ! ! D69 D(11,12,13,16) 179.5883 -DE/DX = 0.0 ! ! D70 D(17,12,13,14) -179.7064 -DE/DX = 0.0 ! ! D71 D(17,12,13,16) -0.0452 -DE/DX = 0.0 ! ! D72 D(11,12,17,18) -179.8778 -DE/DX = 0.0 ! ! D73 D(11,12,17,19) 0.1825 -DE/DX = 0.0 ! ! D74 D(13,12,17,18) -0.2429 -DE/DX = 0.0 ! ! D75 D(13,12,17,19) 179.8174 -DE/DX = 0.0 ! ! D76 D(12,13,14,9) -0.0598 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) 179.7724 -DE/DX = 0.0 ! ! D78 D(16,13,14,9) -179.7167 -DE/DX = 0.0 ! ! D79 D(16,13,14,15) 0.1155 -DE/DX = 0.0 ! ! D80 D(34,23,33,7) -121.2876 -DE/DX = 0.0 ! ! D81 D(6,24,25,3) -0.3195 -DE/DX = 0.0 ! ! D82 D(6,24,25,26) -179.9413 -DE/DX = 0.0 ! ! D83 D(27,24,25,3) 179.6226 -DE/DX = 0.0 ! ! D84 D(27,24,25,26) 0.0009 -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 0.662847D+01 0.168479D+02 0.561985D+02 x -0.592605D+01 -0.150625D+02 -0.502432D+02 y 0.166674D+01 0.423643D+01 0.141312D+02 z -0.245773D+01 -0.624693D+01 -0.208375D+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 0.403501D+03 0.597927D+02 0.665283D+02 aniso 0.393463D+03 0.583052D+02 0.648733D+02 xx 0.647039D+03 0.958813D+02 0.106682D+03 yx 0.646967D+02 0.958706D+01 0.106670D+02 yy 0.283858D+03 0.420635D+02 0.468019D+02 zx -0.476814D+02 -0.706566D+01 -0.786161D+01 zy 0.256448D+02 0.380017D+01 0.422826D+01 zz 0.279606D+03 0.414333D+02 0.461007D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -4.65355248 4.38830166 11.75258836 8 -5.64805171 2.46171379 10.13937900 6 -4.19203756 1.66059434 8.15589574 6 -1.77693278 2.60000208 7.59175436 6 -0.45592075 1.63818766 5.51104528 6 -1.47917632 -0.25188996 3.96576747 6 -0.03796913 -1.27976067 1.70406303 6 0.30027831 0.67484111 -0.36740058 6 1.51981349 -0.09919500 -2.71775735 6 1.40724074 -2.60598588 -3.68883542 6 2.42763659 -3.23429997 -6.01442667 6 3.62084986 -1.36079772 -7.47861601 6 3.77868696 1.14156777 -6.58395067 6 2.74790432 1.73647476 -4.25719486 1 2.88206015 3.67523753 -3.57126990 1 4.71479079 2.57309135 -7.72196636 7 4.68965868 -2.00437547 -9.87684520 8 5.74269759 -0.32499931 -11.14699579 8 4.53935641 -4.22739856 -10.63719539 1 2.32821748 -5.16099221 -6.72029359 1 0.50551249 -4.08828411 -2.58477090 1 1.14742815 2.41509900 0.38413794 1 -1.11441010 -2.90086484 0.96572608 6 -3.89061207 -1.17622346 4.57404789 6 -5.24321770 -0.23926996 6.63276769 1 -7.11343360 -0.96994944 7.09131677 1 -4.73207867 -2.66135183 3.41745101 1 1.42242882 2.38106892 5.10686080 1 -0.90921060 4.06417003 8.74271195 1 -6.10646379 4.72721503 13.18317944 1 -2.90109722 3.76031203 12.67636434 1 -4.29731336 6.14104215 10.69454486 8 2.44805645 -2.18958653 2.47090972 1 2.21434891 -3.37605439 3.84148575 1 -1.95765249 1.39384616 -1.01010246 8 -4.30630479 2.18074345 -1.70105923 1 -5.26420654 2.14115111 -0.14626330 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.662847D+01 0.168479D+02 0.561985D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.662847D+01 0.168479D+02 0.561985D+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 0.403501D+03 0.597927D+02 0.665283D+02 aniso 0.393463D+03 0.583052D+02 0.648733D+02 xx 0.380456D+03 0.563778D+02 0.627288D+02 yx -0.344363D+02 -0.510294D+01 -0.567779D+01 yy 0.321968D+03 0.477108D+02 0.530854D+02 zx -0.177547D+03 -0.263097D+02 -0.292735D+02 zy 0.991878D+02 0.146981D+02 0.163539D+02 zz 0.508078D+03 0.752894D+02 0.837708D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-EXP-1-09\Freq\RB3LYP\Aug-CC-pVDZ\C15H16N1O5(1-)\DETERMAN\20-A pr-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Aug- CC-pVDZ Freq\\clay2\\-1,1\C,-6.9676544226,-1.0551007734,-0.688303343\O ,-6.2566527893,-0.3835839423,0.3550805888\C,-4.9275165704,-0.116772763 ,0.1620189494\C,-4.2093278917,-0.4564302245,-0.9948781986\C,-2.8500323 951,-0.1331583906,-1.0836110078\C,-2.1806819249,0.5264727736,-0.044809 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THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 12 hours 42 minutes 6.1 seconds. Elapsed time: 0 days 0 hours 24 minutes 8.0 seconds. File lengths (MBytes): RWF= 1423 Int= 0 D2E= 0 Chk= 50 Scr= 1 Normal termination of Gaussian 16 at Sun Apr 20 16:05:00 2025.