Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/384988/Gau-125178.inp" -scrdir="/scratch/webmo-1704971/384988/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 125179. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=toluene) Temperature =383 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=383000/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=13,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=13/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=13,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=13/2; 7//1,2,3,16; 1/18=20,19=15,26=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; ----------------------------------------- C14H12O3N2 imine p-a o-n C1 (toluene 383) ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 8 A8 3 D7 0 N 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 C 12 B12 11 A11 6 D10 0 C 13 B13 12 A12 11 D11 0 C 14 B14 13 A13 12 D12 0 C 15 B15 14 A14 13 D13 0 C 16 B16 15 A15 14 D14 0 C 13 B17 14 A16 15 D15 0 H 18 B18 13 A17 14 D16 0 H 17 B19 18 A18 13 D17 0 H 16 B20 15 A19 14 D18 0 H 15 B21 16 A20 17 D19 0 N 14 B22 15 A21 16 D20 0 O 23 B23 14 A22 15 D21 0 O 23 B24 14 A23 15 D22 0 H 12 B25 13 A24 14 D23 0 H 5 B26 6 A25 7 D24 0 H 4 B27 5 A26 6 D25 0 H 1 B28 2 A27 3 D26 0 H 1 B29 2 A28 3 D27 0 H 1 B30 2 A29 3 D28 0 Variables: B1 1.42092 B2 1.36162 B3 1.39981 B4 1.3807 B5 1.40611 B6 1.39545 B7 1.39532 B8 1.08081 B9 1.08301 B10 1.40359 B11 1.27544 B12 1.4746 B13 1.40484 B14 1.39074 B15 1.3846 B16 1.39408 B17 1.40248 B18 1.08151 B19 1.08333 B20 1.08261 B21 1.08064 B22 1.47437 B23 1.22502 B24 1.22757 B25 1.08856 B26 1.08302 B27 1.08289 B28 1.08772 B29 1.09409 B30 1.09408 A1 118.46641 A2 115.78443 A3 120.47223 A4 120.68862 A5 118.20966 A6 119.50224 A7 121.11958 A8 120.09774 A9 124.43598 A10 120.85303 A11 120.36754 A12 124.26976 A13 122.39465 A14 119.54929 A15 119.50473 A16 116.4406 A17 117.32134 A18 119.63243 A19 119.87287 A20 121.49451 A21 115.889 A22 117.45865 A23 118.08539 A24 117.27625 A25 120.14506 A26 120.96403 A27 105.85918 A28 111.32114 A29 111.31417 D1 -179.03542 D2 -179.69558 D3 -0.28745 D4 -1.58901 D5 1.20628 D6 179.06033 D7 179.0885 D8 -179.40851 D9 -27.69084 D10 179.45483 D11 -169.44554 D12 -175.28441 D13 -1.68441 D14 1.02485 D15 0.94927 D16 -179.06319 D17 179.54867 D18 -178.92532 D19 -179.86477 D20 176.81144 D21 32.10598 D22 -146.59712 D23 12.27396 D24 176.24149 D25 178.92348 D26 -179.93575 D27 -61.18891 D28 61.31081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4209 estimate D2E/DX2 ! ! R2 R(1,29) 1.0877 estimate D2E/DX2 ! ! R3 R(1,30) 1.0941 estimate D2E/DX2 ! ! R4 R(1,31) 1.0941 estimate D2E/DX2 ! ! R5 R(2,3) 1.3616 estimate D2E/DX2 ! ! R6 R(3,4) 1.3998 estimate D2E/DX2 ! ! R7 R(3,8) 1.3953 estimate D2E/DX2 ! ! R8 R(4,5) 1.3807 estimate D2E/DX2 ! ! R9 R(4,28) 1.0829 estimate D2E/DX2 ! ! R10 R(5,6) 1.4061 estimate D2E/DX2 ! ! R11 R(5,27) 1.083 estimate D2E/DX2 ! ! R12 R(6,7) 1.3954 estimate D2E/DX2 ! ! R13 R(6,11) 1.4036 estimate D2E/DX2 ! ! R14 R(7,8) 1.39 estimate D2E/DX2 ! ! R15 R(7,10) 1.083 estimate D2E/DX2 ! ! R16 R(8,9) 1.0808 estimate D2E/DX2 ! ! R17 R(11,12) 1.2754 estimate D2E/DX2 ! ! R18 R(12,13) 1.4746 estimate D2E/DX2 ! ! R19 R(12,26) 1.0886 estimate D2E/DX2 ! ! R20 R(13,14) 1.4048 estimate D2E/DX2 ! ! R21 R(13,18) 1.4025 estimate D2E/DX2 ! ! R22 R(14,15) 1.3907 estimate D2E/DX2 ! ! R23 R(14,23) 1.4744 estimate D2E/DX2 ! ! R24 R(15,16) 1.3846 estimate D2E/DX2 ! ! R25 R(15,22) 1.0806 estimate D2E/DX2 ! ! R26 R(16,17) 1.3941 estimate D2E/DX2 ! ! R27 R(16,21) 1.0826 estimate D2E/DX2 ! ! R28 R(17,18) 1.3842 estimate D2E/DX2 ! ! R29 R(17,20) 1.0833 estimate D2E/DX2 ! ! R30 R(18,19) 1.0815 estimate D2E/DX2 ! ! R31 R(23,24) 1.225 estimate D2E/DX2 ! ! R32 R(23,25) 1.2276 estimate D2E/DX2 ! ! A1 A(2,1,29) 105.8592 estimate D2E/DX2 ! ! A2 A(2,1,30) 111.3211 estimate D2E/DX2 ! ! A3 A(2,1,31) 111.3142 estimate D2E/DX2 ! ! A4 A(29,1,30) 109.3665 estimate D2E/DX2 ! ! A5 A(29,1,31) 109.3751 estimate D2E/DX2 ! ! A6 A(30,1,31) 109.5194 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.4664 estimate D2E/DX2 ! ! A8 A(2,3,4) 115.7844 estimate D2E/DX2 ! ! A9 A(2,3,8) 124.7066 estimate D2E/DX2 ! ! A10 A(4,3,8) 119.5022 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.4722 estimate D2E/DX2 ! ! A12 A(3,4,28) 118.5592 estimate D2E/DX2 ! ! A13 A(5,4,28) 120.964 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.6886 estimate D2E/DX2 ! ! A15 A(4,5,27) 119.1313 estimate D2E/DX2 ! ! A16 A(6,5,27) 120.1451 estimate D2E/DX2 ! ! A17 A(5,6,7) 118.2097 estimate D2E/DX2 ! ! A18 A(5,6,11) 124.436 estimate D2E/DX2 ! ! A19 A(7,6,11) 117.3204 estimate D2E/DX2 ! ! A20 A(6,7,8) 121.4944 estimate D2E/DX2 ! ! A21 A(6,7,10) 118.403 estimate D2E/DX2 ! ! A22 A(8,7,10) 120.0977 estimate D2E/DX2 ! ! A23 A(3,8,7) 119.5841 estimate D2E/DX2 ! ! A24 A(3,8,9) 121.1196 estimate D2E/DX2 ! ! A25 A(7,8,9) 119.2924 estimate D2E/DX2 ! ! A26 A(6,11,12) 120.853 estimate D2E/DX2 ! ! A27 A(11,12,13) 120.3675 estimate D2E/DX2 ! ! A28 A(11,12,26) 122.3328 estimate D2E/DX2 ! ! A29 A(13,12,26) 117.2763 estimate D2E/DX2 ! ! A30 A(12,13,14) 124.2698 estimate D2E/DX2 ! ! A31 A(12,13,18) 119.1847 estimate D2E/DX2 ! ! A32 A(14,13,18) 116.4406 estimate D2E/DX2 ! ! A33 A(13,14,15) 122.3947 estimate D2E/DX2 ! ! A34 A(13,14,23) 121.6987 estimate D2E/DX2 ! ! A35 A(15,14,23) 115.889 estimate D2E/DX2 ! ! A36 A(14,15,16) 119.5493 estimate D2E/DX2 ! ! A37 A(14,15,22) 118.9503 estimate D2E/DX2 ! ! A38 A(16,15,22) 121.4945 estimate D2E/DX2 ! ! A39 A(15,16,17) 119.5047 estimate D2E/DX2 ! ! A40 A(15,16,21) 119.8729 estimate D2E/DX2 ! ! A41 A(17,16,21) 120.6224 estimate D2E/DX2 ! ! A42 A(16,17,18) 120.3616 estimate D2E/DX2 ! ! A43 A(16,17,20) 120.0034 estimate D2E/DX2 ! ! A44 A(18,17,20) 119.6324 estimate D2E/DX2 ! ! A45 A(13,18,17) 121.7272 estimate D2E/DX2 ! ! A46 A(13,18,19) 117.3213 estimate D2E/DX2 ! ! A47 A(17,18,19) 120.9494 estimate D2E/DX2 ! ! A48 A(14,23,24) 117.4586 estimate D2E/DX2 ! ! A49 A(14,23,25) 118.0854 estimate D2E/DX2 ! ! A50 A(24,23,25) 124.442 estimate D2E/DX2 ! ! D1 D(29,1,2,3) -179.9358 estimate D2E/DX2 ! ! D2 D(30,1,2,3) -61.1889 estimate D2E/DX2 ! ! D3 D(31,1,2,3) 61.3108 estimate D2E/DX2 ! ! D4 D(1,2,3,4) -179.0354 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0098 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -179.6956 estimate D2E/DX2 ! ! D7 D(2,3,4,28) 1.0748 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 1.2063 estimate D2E/DX2 ! ! D9 D(8,3,4,28) -178.0234 estimate D2E/DX2 ! ! D10 D(2,3,8,7) -179.2261 estimate D2E/DX2 ! ! D11 D(2,3,8,9) 0.0482 estimate D2E/DX2 ! ! D12 D(4,3,8,7) -0.2139 estimate D2E/DX2 ! ! D13 D(4,3,8,9) 179.0603 estimate D2E/DX2 ! ! D14 D(3,4,5,6) -0.2874 estimate D2E/DX2 ! ! D15 D(3,4,5,27) -178.1397 estimate D2E/DX2 ! ! D16 D(28,4,5,6) 178.9235 estimate D2E/DX2 ! ! D17 D(28,4,5,27) 1.0712 estimate D2E/DX2 ! ! D18 D(4,5,6,7) -1.589 estimate D2E/DX2 ! ! D19 D(4,5,6,11) -179.4085 estimate D2E/DX2 ! ! D20 D(27,5,6,7) 176.2415 estimate D2E/DX2 ! ! D21 D(27,5,6,11) -1.578 estimate D2E/DX2 ! ! D22 D(5,6,7,8) 2.608 estimate D2E/DX2 ! ! D23 D(5,6,7,10) -178.1933 estimate D2E/DX2 ! ! D24 D(11,6,7,8) -179.4161 estimate D2E/DX2 ! ! D25 D(11,6,7,10) -0.2174 estimate D2E/DX2 ! ! D26 D(5,6,11,12) -27.6908 estimate D2E/DX2 ! ! D27 D(7,6,11,12) 154.4719 estimate D2E/DX2 ! ! D28 D(6,7,8,3) -1.7262 estimate D2E/DX2 ! ! D29 D(6,7,8,9) 178.9862 estimate D2E/DX2 ! ! D30 D(10,7,8,3) 179.0885 estimate D2E/DX2 ! ! D31 D(10,7,8,9) -0.1991 estimate D2E/DX2 ! ! D32 D(6,11,12,13) 179.4548 estimate D2E/DX2 ! ! D33 D(6,11,12,26) -2.3539 estimate D2E/DX2 ! ! D34 D(11,12,13,14) -169.4455 estimate D2E/DX2 ! ! D35 D(11,12,13,18) 14.4173 estimate D2E/DX2 ! ! D36 D(26,12,13,14) 12.274 estimate D2E/DX2 ! ! D37 D(26,12,13,18) -163.8632 estimate D2E/DX2 ! ! D38 D(12,13,14,15) -175.2844 estimate D2E/DX2 ! ! D39 D(12,13,14,23) 6.3061 estimate D2E/DX2 ! ! D40 D(18,13,14,15) 0.9493 estimate D2E/DX2 ! ! D41 D(18,13,14,23) -177.4603 estimate D2E/DX2 ! ! D42 D(12,13,18,17) 176.8522 estimate D2E/DX2 ! ! D43 D(12,13,18,19) -2.628 estimate D2E/DX2 ! ! D44 D(14,13,18,17) 0.417 estimate D2E/DX2 ! ! D45 D(14,13,18,19) -179.0632 estimate D2E/DX2 ! ! D46 D(13,14,15,16) -1.6844 estimate D2E/DX2 ! ! D47 D(13,14,15,22) 179.1825 estimate D2E/DX2 ! ! D48 D(23,14,15,16) 176.8114 estimate D2E/DX2 ! ! D49 D(23,14,15,22) -2.3217 estimate D2E/DX2 ! ! D50 D(13,14,23,24) -149.3868 estimate D2E/DX2 ! ! D51 D(13,14,23,25) 31.9101 estimate D2E/DX2 ! ! D52 D(15,14,23,24) 32.106 estimate D2E/DX2 ! ! D53 D(15,14,23,25) -146.5971 estimate D2E/DX2 ! ! D54 D(14,15,16,17) 1.0249 estimate D2E/DX2 ! ! D55 D(14,15,16,21) -178.9253 estimate D2E/DX2 ! ! D56 D(22,15,16,17) -179.8648 estimate D2E/DX2 ! ! D57 D(22,15,16,21) 0.1851 estimate D2E/DX2 ! ! D58 D(15,16,17,18) 0.299 estimate D2E/DX2 ! ! D59 D(15,16,17,20) 179.7084 estimate D2E/DX2 ! ! D60 D(21,16,17,18) -179.7512 estimate D2E/DX2 ! ! D61 D(21,16,17,20) -0.3419 estimate D2E/DX2 ! ! D62 D(16,17,18,13) -1.0398 estimate D2E/DX2 ! ! D63 D(16,17,18,19) 178.4218 estimate D2E/DX2 ! ! D64 D(20,17,18,13) 179.5487 estimate D2E/DX2 ! ! D65 D(20,17,18,19) -0.9898 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 157 maximum allowed number of steps= 186. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.420915 3 6 0 1.196995 0.000000 2.069922 4 6 0 1.131580 -0.021218 3.468038 5 6 0 2.287444 -0.016797 4.223213 6 6 0 3.549477 0.002981 3.603513 7 6 0 3.600012 -0.016153 2.209111 8 6 0 2.442142 0.000195 1.440216 9 1 0 2.523039 0.001141 0.362435 10 1 0 4.570645 -0.031038 1.728952 11 7 0 4.772257 -0.003156 4.292597 12 6 0 4.863046 0.483259 5.468144 13 6 0 6.150359 0.460412 6.187004 14 6 0 6.301959 0.773234 7.548159 15 6 0 7.547066 0.832300 8.164910 16 6 0 8.686039 0.541870 7.433129 17 6 0 8.569848 0.215283 6.082832 18 6 0 7.326881 0.186919 5.474295 19 1 0 7.228052 -0.040414 4.421577 20 1 0 9.456092 -0.008748 5.501474 21 1 0 9.656423 0.569239 7.912349 22 1 0 7.600041 1.091476 9.212671 23 7 0 5.139504 1.026039 8.419104 24 8 0 5.290827 1.807157 9.350572 25 8 0 4.096307 0.424986 8.179534 26 1 0 4.019387 0.953138 5.970551 27 1 0 2.212215 -0.064224 5.302578 28 1 0 0.157643 -0.053867 3.940291 29 1 0 -1.046316 0.001173 -0.297245 30 1 0 0.491181 0.893045 -0.397806 31 1 0 0.489295 -0.894116 -0.397676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.420915 0.000000 3 C 2.391103 1.361619 0.000000 4 C 3.648042 2.339153 1.399806 0.000000 5 C 4.802937 3.617396 2.413715 1.380699 0.000000 6 C 5.058073 4.166837 2.808217 2.421810 1.406110 7 C 4.223804 3.685323 2.407099 2.770935 2.404047 8 C 2.835186 2.442218 1.395321 2.414558 2.787345 9 H 2.548939 2.736076 2.161922 3.403150 3.868001 10 H 4.886823 4.581119 3.390979 3.853789 3.381501 11 N 6.418788 5.569650 4.209844 3.732928 2.485819 12 C 7.333714 6.345299 5.022090 4.263656 2.904073 13 C 8.736012 7.794517 6.457410 5.728253 4.359623 14 C 9.863431 8.823587 7.527923 6.634106 5.272167 15 C 11.149739 10.155412 8.841097 7.996722 6.627335 16 C 11.445187 10.577694 9.227317 8.550372 7.180368 17 C 10.511398 9.758182 8.396949 7.888023 6.555963 18 C 9.148007 8.375441 7.014285 6.515377 5.196406 19 H 8.473294 7.826260 6.473451 6.170622 4.944645 20 H 10.940017 10.298966 8.943618 8.569277 7.281726 21 H 12.497032 11.649431 10.296596 9.631899 8.261659 22 H 11.992717 10.939077 9.654490 8.722378 7.372018 23 N 9.917085 8.743106 7.543755 6.455483 5.179504 24 O 10.894580 9.702481 8.545943 7.432799 6.215861 25 O 9.157790 7.914498 6.775986 5.584523 4.372601 26 H 7.260263 6.145171 4.908082 3.943522 2.644540 27 H 5.745899 4.468257 3.388932 2.129591 1.083022 28 H 3.943812 2.524878 2.140429 1.082887 2.148830 29 H 1.087719 2.011679 3.261277 4.349838 5.616834 30 H 1.094092 2.084835 2.717607 4.023772 5.040654 31 H 1.094075 2.084737 2.718331 4.014751 5.035439 6 7 8 9 10 6 C 0.000000 7 C 1.395449 0.000000 8 C 2.430238 1.390011 0.000000 9 H 3.399731 2.137845 1.080813 0.000000 10 H 2.134930 1.083007 2.148225 2.461929 0.000000 11 N 1.403590 2.390657 3.683141 4.528264 2.571712 12 C 2.330875 3.530717 4.724229 5.637051 3.785705 13 C 3.694354 4.749211 6.041082 6.877062 4.755128 14 C 4.871311 6.035651 7.266550 8.155427 6.124334 15 C 6.121669 7.195182 8.483759 9.317204 7.143248 16 C 6.429667 7.312278 8.671486 9.395193 7.057076 17 C 5.603233 6.305438 7.690835 8.326626 5.916974 18 C 4.219294 4.959054 6.337929 7.017301 4.655313 19 H 3.768691 4.249502 5.638715 6.214138 3.783138 20 H 6.204071 6.718138 8.104899 8.630008 6.172521 21 H 7.495432 8.339647 9.708665 10.402360 8.028690 22 H 7.003895 8.141064 9.391799 10.261163 8.151278 23 N 5.173466 6.482300 7.552019 8.532656 6.796996 24 O 6.270250 7.561996 8.599643 9.576479 7.873165 25 O 4.627859 6.007234 6.952347 7.985102 6.484055 26 H 2.593546 3.906895 4.890781 5.881864 4.389038 27 H 2.163240 3.390845 3.869736 4.950343 4.281834 28 H 3.408987 3.853351 3.387069 4.289427 4.936105 29 H 6.028037 5.279251 3.897192 3.629804 5.971329 30 H 5.114289 4.157823 2.825200 2.345615 4.692447 31 H 5.116543 4.152435 2.826880 2.348483 4.682400 11 12 13 14 15 11 N 0.000000 12 C 1.275443 0.000000 13 C 2.388061 1.474603 0.000000 14 C 3.679871 2.545784 1.404843 0.000000 15 C 4.836565 3.820777 2.449736 1.390742 0.000000 16 C 5.047542 4.298822 2.826506 2.398040 1.384598 17 C 4.204089 3.766966 2.434106 2.757138 2.400384 18 C 2.821107 2.481600 1.402483 2.386450 2.775682 19 H 2.459462 2.638710 2.128140 3.360830 3.856934 20 H 4.837326 4.619442 3.408509 3.840438 3.383139 21 H 6.106170 5.381262 3.909111 3.380337 2.140648 22 H 5.779422 4.677879 3.413867 2.134689 1.080640 23 N 4.268743 3.013171 2.514763 1.474367 2.428683 24 O 5.397153 4.124191 3.544105 2.310861 2.728874 25 O 3.968437 2.818319 2.861916 2.320520 3.474746 26 H 2.072882 1.088559 2.197879 2.780530 4.156241 27 H 2.752745 2.711836 4.070188 4.740251 6.120240 28 H 4.628321 4.976310 6.420658 7.173104 8.557819 29 H 7.410969 8.269987 9.697861 10.776994 12.089047 30 H 6.413320 7.327381 8.693284 9.844687 11.095464 31 H 6.413753 7.445449 8.788651 9.985160 11.229894 16 17 18 19 20 16 C 0.000000 17 C 1.394080 0.000000 18 C 2.410463 1.384229 0.000000 19 H 3.396207 2.150713 1.081509 0.000000 20 H 2.151151 1.083325 2.138355 2.476154 0.000000 21 H 1.082611 2.157095 3.393677 4.295829 2.487271 22 H 2.155975 3.391774 3.855943 4.937016 4.292831 23 N 3.712745 4.228800 3.763063 4.634606 5.311899 24 O 4.099390 4.895321 4.668642 5.609042 5.955039 25 O 4.651497 4.944968 4.220380 4.913926 6.007281 26 H 4.907740 4.611262 3.431164 3.698919 5.541031 27 H 6.842294 6.411429 5.123707 5.092676 7.246819 28 H 9.235169 8.684937 7.335470 7.086784 9.428705 29 H 12.440650 11.542177 10.171313 9.525449 11.996908 30 H 11.340307 10.378965 9.039192 8.335661 10.769604 31 H 11.426730 10.417442 9.077514 8.328557 10.769740 21 22 23 24 25 21 H 0.000000 22 H 2.488428 0.000000 23 N 4.568153 2.586170 0.000000 24 O 4.760184 2.421505 1.225021 0.000000 25 O 5.568401 3.713184 1.227566 2.169932 0.000000 26 H 5.974457 4.832346 2.693583 3.710856 2.272546 27 H 7.913811 6.756711 4.412531 5.419057 3.473616 28 H 10.314665 9.192339 6.785639 7.686620 5.806338 29 H 13.500694 12.899099 10.737293 11.683379 9.923809 30 H 12.375992 11.955608 9.968074 10.904270 9.315943 31 H 12.459300 12.118748 10.151209 11.197318 9.397824 26 27 28 29 30 26 H 0.000000 27 H 2.178780 0.000000 28 H 4.477620 2.465197 0.000000 29 H 8.114977 6.479222 4.405595 0.000000 30 H 7.280647 6.030978 4.452750 1.780293 0.000000 31 H 7.511872 6.012493 4.431024 1.780374 1.787162 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.548337 -0.234538 0.294895 2 8 0 5.518422 0.709687 0.036604 3 6 0 4.230908 0.269117 -0.010440 4 6 0 3.264146 1.242293 -0.289290 5 6 0 1.927345 0.902971 -0.353730 6 6 0 1.513185 -0.424746 -0.146884 7 6 0 2.491166 -1.391357 0.090801 8 6 0 3.837350 -1.056221 0.178003 9 1 0 4.563242 -1.831192 0.379642 10 1 0 2.178005 -2.419892 0.220990 11 7 0 0.179592 -0.858490 -0.205709 12 6 0 -0.779697 -0.062195 0.063424 13 6 0 -2.177369 -0.525947 -0.013391 14 6 0 -3.296554 0.320399 0.055216 15 6 0 -4.599025 -0.166782 0.074862 16 6 0 -4.819085 -1.531163 -0.009695 17 6 0 -3.730662 -2.398384 -0.091689 18 6 0 -2.438461 -1.902175 -0.082566 19 1 0 -1.586815 -2.567715 -0.120201 20 1 0 -3.893410 -3.467636 -0.153392 21 1 0 -5.831389 -1.914933 -0.012440 22 1 0 -5.418740 0.534182 0.141936 23 7 0 -3.157834 1.788076 0.076154 24 8 0 -4.008944 2.427312 0.682509 25 8 0 -2.216165 2.288306 -0.532080 26 1 0 -0.611661 0.964642 0.383315 27 1 0 1.200759 1.667101 -0.600945 28 1 0 3.589715 2.260041 -0.464895 29 1 0 7.477919 0.330231 0.288077 30 1 0 6.418312 -0.707474 1.272884 31 1 0 6.585751 -1.004537 -0.481444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9761566 0.1489909 0.1306118 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.7259434325 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.22D-07 NBFU= 584 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19005867. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 905. Iteration 1 A*A^-1 deviation from orthogonality is 1.40D-15 for 2016 818. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 2238 204. Error on total polarization charges = 0.01265 SCF Done: E(RB3LYP) = -876.034491229 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0039 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17413 -19.17396 -19.16517 -14.56736 -14.32624 Alpha occ. eigenvalues -- -10.25133 -10.24359 -10.22916 -10.22764 -10.22156 Alpha occ. eigenvalues -- -10.20935 -10.20763 -10.20234 -10.20169 -10.19841 Alpha occ. eigenvalues -- -10.18414 -10.18256 -10.18116 -10.17916 -1.24901 Alpha occ. eigenvalues -- -1.07919 -1.07569 -0.95321 -0.90309 -0.86062 Alpha occ. eigenvalues -- -0.82029 -0.79648 -0.76760 -0.75615 -0.72300 Alpha occ. eigenvalues -- -0.70608 -0.66494 -0.62866 -0.62731 -0.60826 Alpha occ. eigenvalues -- -0.58617 -0.56358 -0.55609 -0.54759 -0.53561 Alpha occ. eigenvalues -- -0.52288 -0.51607 -0.49846 -0.47894 -0.47735 Alpha occ. eigenvalues -- -0.46628 -0.45900 -0.45435 -0.43562 -0.42868 Alpha occ. eigenvalues -- -0.41555 -0.41258 -0.40276 -0.39364 -0.38216 Alpha occ. eigenvalues -- -0.37562 -0.36743 -0.34205 -0.33519 -0.33245 Alpha occ. eigenvalues -- -0.32670 -0.32035 -0.28849 -0.28407 -0.27623 Alpha occ. eigenvalues -- -0.26844 -0.22092 Alpha virt. eigenvalues -- -0.10895 -0.07627 -0.02831 -0.02440 -0.00944 Alpha virt. eigenvalues -- 0.00070 0.00434 0.01608 0.01917 0.02487 Alpha virt. eigenvalues -- 0.02614 0.03406 0.03616 0.03945 0.04435 Alpha virt. eigenvalues -- 0.04843 0.05226 0.05451 0.06132 0.06615 Alpha virt. eigenvalues -- 0.07382 0.07817 0.08495 0.08795 0.09280 Alpha virt. eigenvalues -- 0.09326 0.10455 0.11009 0.11196 0.11561 Alpha virt. eigenvalues -- 0.11795 0.12608 0.12824 0.12923 0.13184 Alpha virt. eigenvalues -- 0.13962 0.14102 0.14404 0.14610 0.14734 Alpha virt. eigenvalues -- 0.14872 0.15255 0.15916 0.16333 0.16633 Alpha virt. eigenvalues -- 0.16965 0.17444 0.17752 0.17918 0.18573 Alpha virt. eigenvalues -- 0.18823 0.19004 0.19249 0.19835 0.20006 Alpha virt. eigenvalues -- 0.20115 0.20576 0.20758 0.21103 0.21412 Alpha virt. eigenvalues -- 0.21529 0.21801 0.22232 0.22550 0.22728 Alpha virt. eigenvalues -- 0.23073 0.23577 0.24085 0.24485 0.24825 Alpha virt. eigenvalues -- 0.24875 0.25178 0.25509 0.26164 0.26257 Alpha virt. eigenvalues -- 0.26787 0.27405 0.27418 0.27770 0.28243 Alpha virt. eigenvalues -- 0.28392 0.28857 0.29537 0.29995 0.30228 Alpha virt. eigenvalues -- 0.30430 0.30725 0.30970 0.31433 0.32368 Alpha virt. eigenvalues -- 0.32502 0.32919 0.33444 0.34168 0.34611 Alpha virt. eigenvalues -- 0.34730 0.34933 0.35301 0.36115 0.36977 Alpha virt. eigenvalues -- 0.37289 0.37794 0.39348 0.39886 0.40405 Alpha virt. eigenvalues -- 0.41301 0.42209 0.42874 0.43361 0.43698 Alpha virt. eigenvalues -- 0.44719 0.47347 0.47990 0.48301 0.49121 Alpha virt. eigenvalues -- 0.49983 0.50218 0.51142 0.51509 0.51775 Alpha virt. eigenvalues -- 0.52355 0.52650 0.53091 0.53252 0.53295 Alpha virt. eigenvalues -- 0.54322 0.55174 0.55976 0.56807 0.57010 Alpha virt. eigenvalues -- 0.58515 0.58594 0.59106 0.59476 0.59555 Alpha virt. eigenvalues -- 0.59991 0.60557 0.60975 0.61577 0.61993 Alpha virt. eigenvalues -- 0.62971 0.63510 0.63938 0.64077 0.64507 Alpha virt. eigenvalues -- 0.65185 0.65754 0.66641 0.67233 0.67894 Alpha virt. eigenvalues -- 0.68674 0.69017 0.69367 0.70347 0.70992 Alpha virt. eigenvalues -- 0.71605 0.71782 0.72654 0.73092 0.73741 Alpha virt. eigenvalues -- 0.74207 0.74359 0.75041 0.75898 0.76445 Alpha virt. eigenvalues -- 0.76749 0.77600 0.78266 0.78348 0.79481 Alpha virt. eigenvalues -- 0.80060 0.80822 0.81695 0.82013 0.82393 Alpha virt. eigenvalues -- 0.83133 0.83526 0.84147 0.84451 0.84665 Alpha virt. eigenvalues -- 0.85188 0.85877 0.86643 0.87658 0.88420 Alpha virt. eigenvalues -- 0.88782 0.89238 0.89824 0.90487 0.91536 Alpha virt. eigenvalues -- 0.92114 0.92820 0.94488 0.94847 0.95956 Alpha virt. eigenvalues -- 0.97231 0.98056 0.98566 0.99443 1.00168 Alpha virt. eigenvalues -- 1.01331 1.02502 1.04287 1.04850 1.05154 Alpha virt. eigenvalues -- 1.06236 1.06873 1.08438 1.09003 1.10759 Alpha virt. eigenvalues -- 1.11251 1.12596 1.13720 1.14460 1.15078 Alpha virt. eigenvalues -- 1.15308 1.15903 1.17168 1.17399 1.17841 Alpha virt. eigenvalues -- 1.19440 1.19685 1.20726 1.21941 1.22312 Alpha virt. eigenvalues -- 1.23400 1.23954 1.24891 1.25558 1.26115 Alpha virt. eigenvalues -- 1.27108 1.28425 1.29593 1.30761 1.31231 Alpha virt. eigenvalues -- 1.32236 1.32522 1.33101 1.34030 1.34607 Alpha virt. eigenvalues -- 1.35090 1.36535 1.37015 1.38214 1.39827 Alpha virt. eigenvalues -- 1.40257 1.41267 1.42471 1.43108 1.43746 Alpha virt. eigenvalues -- 1.45697 1.48297 1.48425 1.49879 1.51069 Alpha virt. eigenvalues -- 1.51978 1.53710 1.53891 1.54404 1.55436 Alpha virt. eigenvalues -- 1.57376 1.58156 1.59384 1.60143 1.61350 Alpha virt. eigenvalues -- 1.62711 1.63814 1.64890 1.65125 1.66268 Alpha virt. eigenvalues -- 1.67042 1.67784 1.70182 1.71379 1.71702 Alpha virt. eigenvalues -- 1.73096 1.74393 1.75719 1.77163 1.78418 Alpha virt. eigenvalues -- 1.79037 1.80260 1.83068 1.83702 1.84924 Alpha virt. eigenvalues -- 1.85111 1.87628 1.88185 1.89657 1.92252 Alpha virt. eigenvalues -- 1.93638 1.96273 1.97214 1.98300 1.99968 Alpha virt. eigenvalues -- 2.02007 2.04235 2.06252 2.08706 2.11533 Alpha virt. eigenvalues -- 2.14616 2.16311 2.17361 2.18077 2.20108 Alpha virt. eigenvalues -- 2.23495 2.23750 2.24656 2.28659 2.28823 Alpha virt. eigenvalues -- 2.29652 2.32525 2.35511 2.36390 2.38928 Alpha virt. eigenvalues -- 2.39203 2.40051 2.49177 2.50310 2.51205 Alpha virt. eigenvalues -- 2.54279 2.55011 2.59562 2.61737 2.62073 Alpha virt. eigenvalues -- 2.62665 2.62958 2.63614 2.64495 2.65843 Alpha virt. eigenvalues -- 2.67188 2.67256 2.67709 2.69789 2.74537 Alpha virt. eigenvalues -- 2.74720 2.75258 2.76776 2.78192 2.78586 Alpha virt. eigenvalues -- 2.80509 2.81149 2.82268 2.83717 2.84451 Alpha virt. eigenvalues -- 2.85186 2.87149 2.89225 2.89776 2.91148 Alpha virt. eigenvalues -- 2.92025 2.94693 2.97112 2.98582 3.02168 Alpha virt. eigenvalues -- 3.03745 3.05246 3.09210 3.09695 3.10399 Alpha virt. eigenvalues -- 3.10883 3.11650 3.12561 3.13079 3.13583 Alpha virt. eigenvalues -- 3.14650 3.17283 3.18288 3.20058 3.20868 Alpha virt. eigenvalues -- 3.23488 3.25280 3.27235 3.27587 3.28025 Alpha virt. eigenvalues -- 3.28703 3.30200 3.30524 3.31272 3.32205 Alpha virt. eigenvalues -- 3.34676 3.34865 3.35737 3.36575 3.37191 Alpha virt. eigenvalues -- 3.38484 3.39459 3.41408 3.42253 3.42945 Alpha virt. eigenvalues -- 3.44702 3.45836 3.46446 3.48347 3.48619 Alpha virt. eigenvalues -- 3.49704 3.50574 3.52875 3.53687 3.54290 Alpha virt. eigenvalues -- 3.55382 3.57498 3.57940 3.58327 3.58717 Alpha virt. eigenvalues -- 3.59874 3.60536 3.60988 3.61813 3.63002 Alpha virt. eigenvalues -- 3.63865 3.64437 3.65496 3.66149 3.68450 Alpha virt. eigenvalues -- 3.71866 3.73537 3.74506 3.75382 3.76674 Alpha virt. eigenvalues -- 3.77364 3.78274 3.78837 3.81443 3.82815 Alpha virt. eigenvalues -- 3.84433 3.85252 3.86106 3.86902 3.90938 Alpha virt. eigenvalues -- 3.91293 3.92560 3.93111 3.95259 3.96098 Alpha virt. eigenvalues -- 3.96524 3.96988 4.01808 4.02262 4.04845 Alpha virt. eigenvalues -- 4.07754 4.11000 4.12688 4.14322 4.16575 Alpha virt. eigenvalues -- 4.16762 4.24393 4.26269 4.33959 4.34549 Alpha virt. eigenvalues -- 4.40618 4.52845 4.54397 4.56753 4.60054 Alpha virt. eigenvalues -- 4.65685 4.69070 4.77282 4.80091 4.82049 Alpha virt. eigenvalues -- 4.84154 4.86225 4.89836 5.00531 5.02344 Alpha virt. eigenvalues -- 5.03367 5.03857 5.06002 5.07179 5.11003 Alpha virt. eigenvalues -- 5.13571 5.16056 5.27021 5.29057 5.31862 Alpha virt. eigenvalues -- 5.40458 5.42338 5.49721 5.54367 5.75635 Alpha virt. eigenvalues -- 5.90012 5.95512 6.30477 6.74037 6.78319 Alpha virt. eigenvalues -- 6.80154 6.81971 6.93024 6.97759 6.97819 Alpha virt. eigenvalues -- 7.03096 7.03144 7.07579 7.13891 7.24539 Alpha virt. eigenvalues -- 7.25851 7.44333 7.51245 23.65132 23.71842 Alpha virt. eigenvalues -- 23.93948 23.99061 23.99969 24.01631 24.03714 Alpha virt. eigenvalues -- 24.06684 24.10758 24.11381 24.13002 24.15369 Alpha virt. eigenvalues -- 24.16879 24.23191 35.56482 35.73326 49.92827 Alpha virt. eigenvalues -- 50.01300 50.04285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.873822 0.203603 -0.051686 0.105266 0.054872 -0.028743 2 O 0.203603 8.425991 0.501165 -0.683001 0.030229 -0.061124 3 C -0.051686 0.501165 7.020961 -0.977524 0.354491 -1.425720 4 C 0.105266 -0.683001 -0.977524 11.139319 -1.189645 0.342627 5 C 0.054872 0.030229 0.354491 -1.189645 8.678510 -0.631634 6 C -0.028743 -0.061124 -1.425720 0.342627 -0.631634 9.883435 7 C -0.005086 0.058656 1.367503 -2.759819 -1.772905 -1.868018 8 C -0.226865 0.089936 -0.543041 -0.217211 -0.408897 0.674736 9 H 0.000120 -0.007300 -0.142383 -0.001430 -0.002842 0.049063 10 H 0.000388 -0.000392 0.000834 -0.007355 0.023412 -0.059864 11 N 0.000639 0.001418 0.000363 -0.006369 0.217054 0.322558 12 C -0.005220 0.000888 -0.279358 0.537237 0.895846 0.120905 13 C -0.000256 0.000596 -0.035625 -0.228786 -0.863613 -0.967274 14 C -0.000097 -0.000040 -0.010174 -0.006427 0.009200 0.065798 15 C -0.000018 -0.000001 -0.007676 0.040641 0.158002 -0.233049 16 C 0.000001 0.000001 0.000791 -0.004976 -0.019099 0.000495 17 C 0.000008 -0.000004 -0.000382 0.011117 0.049634 0.054817 18 C -0.000055 -0.000018 0.016052 -0.042322 -0.228550 -0.376550 19 H 0.000001 0.000000 0.000008 0.000541 0.007113 -0.000760 20 H 0.000000 0.000000 -0.000002 0.000002 0.000101 0.000010 21 H -0.000000 -0.000000 -0.000000 0.000001 0.000016 -0.000005 22 H 0.000000 0.000000 0.000000 -0.000002 -0.000030 0.000180 23 N 0.000003 -0.000000 0.002586 -0.004966 -0.011629 0.027939 24 O -0.000000 0.000000 -0.000033 0.001403 0.003614 -0.003948 25 O -0.000000 0.000000 -0.001909 0.023878 0.050501 -0.076567 26 H -0.000017 -0.000000 -0.004351 0.033752 0.061722 -0.059325 27 H 0.000110 -0.000658 0.027065 -0.112185 0.504225 -0.086652 28 H -0.000881 0.007002 -0.079610 0.461130 -0.086660 0.025894 29 H 0.406281 -0.049708 0.022045 0.002918 0.001825 -0.000529 30 H 0.413148 -0.032854 -0.040415 -0.003469 -0.002632 -0.000451 31 H 0.412550 -0.031317 -0.047297 0.016798 -0.007381 0.004493 7 8 9 10 11 12 1 C -0.005086 -0.226865 0.000120 0.000388 0.000639 -0.005220 2 O 0.058656 0.089936 -0.007300 -0.000392 0.001418 0.000888 3 C 1.367503 -0.543041 -0.142383 0.000834 0.000363 -0.279358 4 C -2.759819 -0.217211 -0.001430 -0.007355 -0.006369 0.537237 5 C -1.772905 -0.408897 -0.002842 0.023412 0.217054 0.895846 6 C -1.868018 0.674736 0.049063 -0.059864 0.322558 0.120905 7 C 14.518165 -2.108452 -0.029479 0.446408 -0.558807 -1.595229 8 C -2.108452 7.917561 0.476183 -0.066901 0.054884 0.265246 9 H -0.029479 0.476183 0.567396 -0.006032 -0.000965 0.000383 10 H 0.446408 -0.066901 -0.006032 0.557735 0.011371 0.005276 11 N -0.558807 0.054884 -0.000965 0.011371 6.974064 0.519973 12 C -1.595229 0.265246 0.000383 0.005276 0.519973 15.061015 13 C 0.460396 0.051167 -0.000453 -0.001683 -0.179586 -7.401268 14 C -0.008758 0.028470 0.000001 0.000711 -0.092277 1.013939 15 C -0.141288 0.014104 0.000002 0.000117 0.008082 0.258485 16 C 0.023623 -0.002263 -0.000001 -0.000040 -0.010091 -0.070454 17 C -0.060597 -0.005682 0.000010 -0.000450 0.071026 0.081510 18 C 0.424133 -0.096288 0.000059 -0.003918 -0.106039 -3.578274 19 H -0.008980 0.001129 0.000000 0.000166 0.007507 0.016379 20 H -0.000266 0.000027 0.000000 0.000000 -0.000163 0.000580 21 H -0.000023 -0.000001 -0.000000 0.000000 0.000048 0.000269 22 H 0.000022 0.000002 0.000000 0.000000 0.000016 0.008895 23 N 0.017032 -0.003089 -0.000000 0.000010 0.000904 -0.304099 24 O -0.000494 0.000128 -0.000000 0.000000 -0.000777 0.120349 25 O -0.029303 0.002262 0.000000 -0.000002 -0.000619 0.270623 26 H -0.046301 0.002891 -0.000002 0.000219 -0.037404 0.573717 27 H 0.016871 -0.002014 0.000108 -0.000486 -0.003081 0.006695 28 H -0.018855 0.039556 -0.000376 0.000096 -0.000351 0.002196 29 H -0.001356 -0.010968 0.000247 -0.000002 0.000003 0.000005 30 H 0.020614 0.020537 -0.001174 0.000035 0.000010 -0.000150 31 H 0.007048 0.020818 -0.001402 0.000045 -0.000029 0.000138 13 14 15 16 17 18 1 C -0.000256 -0.000097 -0.000018 0.000001 0.000008 -0.000055 2 O 0.000596 -0.000040 -0.000001 0.000001 -0.000004 -0.000018 3 C -0.035625 -0.010174 -0.007676 0.000791 -0.000382 0.016052 4 C -0.228786 -0.006427 0.040641 -0.004976 0.011117 -0.042322 5 C -0.863613 0.009200 0.158002 -0.019099 0.049634 -0.228550 6 C -0.967274 0.065798 -0.233049 0.000495 0.054817 -0.376550 7 C 0.460396 -0.008758 -0.141288 0.023623 -0.060597 0.424133 8 C 0.051167 0.028470 0.014104 -0.002263 -0.005682 -0.096288 9 H -0.000453 0.000001 0.000002 -0.000001 0.000010 0.000059 10 H -0.001683 0.000711 0.000117 -0.000040 -0.000450 -0.003918 11 N -0.179586 -0.092277 0.008082 -0.010091 0.071026 -0.106039 12 C -7.401268 1.013939 0.258485 -0.070454 0.081510 -3.578274 13 C 18.161624 -2.808419 -1.919172 0.042937 -0.785041 1.385856 14 C -2.808419 11.798464 -0.851512 -0.763596 0.580093 -2.584025 15 C -1.919172 -0.851512 10.588265 -0.700883 0.304650 -1.750910 16 C 0.042937 -0.763596 -0.700883 6.150172 -0.055937 1.122230 17 C -0.785041 0.580093 0.304650 -0.055937 6.952978 -1.148659 18 C 1.385856 -2.584025 -1.750910 1.122230 -1.148659 12.954553 19 H -0.048451 -0.009486 0.011630 0.017441 -0.074097 0.425477 20 H 0.042203 -0.001703 0.015136 -0.075680 0.413531 -0.051810 21 H 0.014023 0.019565 -0.044830 0.416739 -0.061515 0.000434 22 H -0.032648 -0.168153 0.524050 -0.002250 0.013510 0.003661 23 N 0.070056 0.098344 -0.075005 -0.023025 0.023920 0.068215 24 O 0.024123 -0.064554 -0.114871 0.093875 -0.002955 -0.058865 25 O -0.283201 -0.034021 0.210581 -0.002746 -0.018291 -0.078325 26 H -0.172835 0.037639 0.024304 -0.002188 -0.008505 -0.094954 27 H -0.020083 0.018032 0.001520 -0.000007 -0.000539 -0.008902 28 H -0.000993 0.000110 0.000014 -0.000002 -0.000001 -0.000202 29 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000029 -0.000002 -0.000000 0.000000 0.000000 0.000008 31 H 0.000013 -0.000000 0.000000 -0.000000 -0.000000 0.000001 19 20 21 22 23 24 1 C 0.000001 0.000000 -0.000000 0.000000 0.000003 -0.000000 2 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 3 C 0.000008 -0.000002 -0.000000 0.000000 0.002586 -0.000033 4 C 0.000541 0.000002 0.000001 -0.000002 -0.004966 0.001403 5 C 0.007113 0.000101 0.000016 -0.000030 -0.011629 0.003614 6 C -0.000760 0.000010 -0.000005 0.000180 0.027939 -0.003948 7 C -0.008980 -0.000266 -0.000023 0.000022 0.017032 -0.000494 8 C 0.001129 0.000027 -0.000001 0.000002 -0.003089 0.000128 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000166 0.000000 0.000000 0.000000 0.000010 0.000000 11 N 0.007507 -0.000163 0.000048 0.000016 0.000904 -0.000777 12 C 0.016379 0.000580 0.000269 0.008895 -0.304099 0.120349 13 C -0.048451 0.042203 0.014023 -0.032648 0.070056 0.024123 14 C -0.009486 -0.001703 0.019565 -0.168153 0.098344 -0.064554 15 C 0.011630 0.015136 -0.044830 0.524050 -0.075005 -0.114871 16 C 0.017441 -0.075680 0.416739 -0.002250 -0.023025 0.093875 17 C -0.074097 0.413531 -0.061515 0.013510 0.023920 -0.002955 18 C 0.425477 -0.051810 0.000434 0.003661 0.068215 -0.058865 19 H 0.521612 -0.004700 -0.000320 0.000061 -0.000072 0.000095 20 H -0.004700 0.557557 -0.004832 -0.000301 0.000372 -0.000007 21 H -0.000320 -0.004832 0.555827 -0.004957 -0.000696 0.000079 22 H 0.000061 -0.000301 -0.004957 0.518231 -0.001967 0.005671 23 N -0.000072 0.000372 -0.000696 -0.001967 6.581973 0.298453 24 O 0.000095 -0.000007 0.000079 0.005671 0.298453 7.890369 25 O 0.000111 -0.000011 0.000073 -0.000253 0.220916 -0.034586 26 H 0.000199 0.000026 -0.000003 0.000013 0.016387 -0.000621 27 H 0.000005 0.000000 -0.000000 0.000000 -0.002290 0.000013 28 H 0.000000 0.000000 0.000000 0.000000 0.000005 0.000000 29 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 31 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C -0.000000 -0.000017 0.000110 -0.000881 0.406281 0.413148 2 O 0.000000 -0.000000 -0.000658 0.007002 -0.049708 -0.032854 3 C -0.001909 -0.004351 0.027065 -0.079610 0.022045 -0.040415 4 C 0.023878 0.033752 -0.112185 0.461130 0.002918 -0.003469 5 C 0.050501 0.061722 0.504225 -0.086660 0.001825 -0.002632 6 C -0.076567 -0.059325 -0.086652 0.025894 -0.000529 -0.000451 7 C -0.029303 -0.046301 0.016871 -0.018855 -0.001356 0.020614 8 C 0.002262 0.002891 -0.002014 0.039556 -0.010968 0.020537 9 H 0.000000 -0.000002 0.000108 -0.000376 0.000247 -0.001174 10 H -0.000002 0.000219 -0.000486 0.000096 -0.000002 0.000035 11 N -0.000619 -0.037404 -0.003081 -0.000351 0.000003 0.000010 12 C 0.270623 0.573717 0.006695 0.002196 0.000005 -0.000150 13 C -0.283201 -0.172835 -0.020083 -0.000993 0.000001 -0.000029 14 C -0.034021 0.037639 0.018032 0.000110 0.000000 -0.000002 15 C 0.210581 0.024304 0.001520 0.000014 0.000000 -0.000000 16 C -0.002746 -0.002188 -0.000007 -0.000002 -0.000000 0.000000 17 C -0.018291 -0.008505 -0.000539 -0.000001 -0.000000 0.000000 18 C -0.078325 -0.094954 -0.008902 -0.000202 -0.000000 0.000008 19 H 0.000111 0.000199 0.000005 0.000000 0.000000 0.000000 20 H -0.000011 0.000026 0.000000 0.000000 0.000000 -0.000000 21 H 0.000073 -0.000003 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000253 0.000013 0.000000 0.000000 0.000000 0.000000 23 N 0.220916 0.016387 -0.002290 0.000005 -0.000000 0.000000 24 O -0.034586 -0.000621 0.000013 0.000000 0.000000 0.000000 25 O 7.977212 -0.015927 0.002905 -0.000011 -0.000000 0.000000 26 H -0.015927 0.584677 0.001553 0.000159 0.000000 -0.000000 27 H 0.002905 0.001553 0.554415 -0.006204 -0.000000 -0.000002 28 H -0.000011 0.000159 -0.006204 0.555260 -0.000056 0.000088 29 H -0.000000 0.000000 -0.000000 -0.000056 0.538433 -0.026504 30 H 0.000000 -0.000000 -0.000002 0.000088 -0.026504 0.561427 31 H -0.000000 0.000000 -0.000001 0.000089 -0.026526 -0.048447 31 1 C 0.412550 2 O -0.031317 3 C -0.047297 4 C 0.016798 5 C -0.007381 6 C 0.004493 7 C 0.007048 8 C 0.020818 9 H -0.001402 10 H 0.000045 11 N -0.000029 12 C 0.000138 13 C 0.000013 14 C -0.000000 15 C 0.000000 16 C -0.000000 17 C -0.000000 18 C 0.000001 19 H -0.000000 20 H 0.000000 21 H 0.000000 22 H -0.000000 23 N -0.000000 24 O -0.000000 25 O -0.000000 26 H 0.000000 27 H -0.000001 28 H 0.000089 29 H -0.026526 30 H -0.048447 31 H 0.559220 Mulliken charges: 1 1 C -0.151886 2 O -0.453068 3 C 0.333321 4 C -0.471142 5 C 0.125153 6 C 0.307267 7 C -0.346456 8 C 0.032035 9 H 0.100266 10 H 0.100302 11 N -0.193361 12 C -0.526499 13 C 1.496422 14 C -0.267123 15 C -0.320368 16 C -0.135067 17 C -0.334149 18 C -0.192011 19 H 0.137395 20 H 0.109931 21 H 0.110109 22 H 0.136252 23 N -0.000279 24 O -0.156461 25 O -0.183290 26 H 0.105175 27 H 0.109589 28 H 0.102602 29 H 0.143893 30 H 0.140262 31 H 0.141187 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.273456 2 O -0.453068 3 C 0.333321 4 C -0.368540 5 C 0.234741 6 C 0.307267 7 C -0.246154 8 C 0.132301 11 N -0.193361 12 C -0.421323 13 C 1.496422 14 C -0.267123 15 C -0.184117 16 C -0.024958 17 C -0.224218 18 C -0.054617 23 N -0.000279 24 O -0.156461 25 O -0.183290 Electronic spatial extent (au): = 7718.5621 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2354 Y= -4.8000 Z= 0.5706 Tot= 4.9892 Quadrupole moment (field-independent basis, Debye-Ang): XX= -79.1208 YY= -111.9451 ZZ= -114.9368 XY= 9.4367 XZ= 4.6120 YZ= -1.9281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 22.8801 YY= -9.9442 ZZ= -12.9359 XY= 9.4367 XZ= 4.6120 YZ= -1.9281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.8123 YYY= -32.0223 ZZZ= 2.4233 XYY= 19.4208 XXY= -102.8459 XXZ= 2.7731 XZZ= 5.2347 YZZ= 10.2271 YYZ= -2.6271 XYZ= 0.3500 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7065.2434 YYYY= -1360.7802 ZZZZ= -177.8742 XXXY= -6.8792 XXXZ= 162.8013 YYYX= 127.4512 YYYZ= -8.5740 ZZZX= 2.6961 ZZZY= 1.2905 XXYY= -1699.3733 XXZZ= -1564.0157 YYZZ= -273.5129 XXYZ= -43.2879 YYXZ= 18.8237 ZZXY= -26.0000 N-N= 1.280725943432D+03 E-N=-4.604838972384D+03 KE= 8.726296299329D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010118 0.000009665 -0.002281554 2 8 0.000460034 0.000011824 0.001819453 3 6 -0.000396851 0.000019352 -0.000152336 4 6 -0.000184879 -0.000007467 0.000030843 5 6 0.000166935 -0.000013548 0.000446870 6 6 -0.000428471 0.000031569 -0.000033321 7 6 0.000068066 -0.000002136 -0.000022393 8 6 0.000100783 -0.000028303 -0.000592285 9 1 -0.000031749 0.000010001 0.000057531 10 1 -0.000057539 0.000036323 -0.000254055 11 7 -0.000074632 -0.000309256 -0.000154033 12 6 0.000355157 0.000111677 0.000594791 13 6 -0.000309275 -0.000247801 -0.000396559 14 6 -0.000484544 0.000241566 0.000439615 15 6 -0.000154090 0.000336658 0.000351969 16 6 0.000194738 0.000085912 0.000236293 17 6 0.000382739 -0.000094235 -0.000181754 18 6 -0.000556218 0.000018125 0.000106651 19 1 0.000373109 0.000111716 0.000088295 20 1 -0.000089289 0.000020367 0.000087281 21 1 -0.000132922 -0.000008491 -0.000045911 22 1 0.000379874 -0.000253905 -0.000011694 23 7 0.002796158 -0.000997773 -0.002692214 24 8 -0.001189470 0.000673095 0.001271507 25 8 -0.001005200 0.000153274 0.001049062 26 1 0.000063638 0.000054677 -0.000264815 27 1 -0.000127783 0.000064472 -0.000069617 28 1 0.000020388 -0.000013106 0.000242133 29 1 0.000146336 -0.000001710 -0.000049180 30 1 -0.000141023 -0.000208380 0.000198981 31 1 -0.000133901 0.000195838 0.000180446 ------------------------------------------------------------------- Cartesian Forces: Max 0.002796158 RMS 0.000609516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002092035 RMS 0.000354873 Search for a local minimum. Step number 1 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00708 0.00712 0.01102 0.01415 0.01644 Eigenvalues --- 0.01701 0.01760 0.01901 0.02002 0.02067 Eigenvalues --- 0.02081 0.02131 0.02163 0.02168 0.02170 Eigenvalues --- 0.02182 0.02194 0.02197 0.02199 0.02211 Eigenvalues --- 0.02217 0.02237 0.02250 0.02251 0.02261 Eigenvalues --- 0.03339 0.10060 0.10663 0.15989 0.15997 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.21997 0.21998 0.22001 0.22483 0.22958 Eigenvalues --- 0.23996 0.24459 0.24939 0.24982 0.24992 Eigenvalues --- 0.24996 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.34344 0.34346 0.34980 0.35078 0.35195 Eigenvalues --- 0.35223 0.35596 0.35632 0.35633 0.35648 Eigenvalues --- 0.35681 0.35813 0.35896 0.35917 0.41796 Eigenvalues --- 0.41921 0.42323 0.42467 0.42487 0.45031 Eigenvalues --- 0.45519 0.45614 0.46010 0.46318 0.46769 Eigenvalues --- 0.47612 0.48062 0.48429 0.52622 0.74502 Eigenvalues --- 0.92108 0.93193 RFO step: Lambda=-9.22263488D-05 EMin= 7.08050406D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01676492 RMS(Int)= 0.00013953 Iteration 2 RMS(Cart)= 0.00018291 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68514 0.00195 0.00000 0.00460 0.00460 2.68974 R2 2.05549 -0.00013 0.00000 -0.00036 -0.00036 2.05513 R3 2.06753 -0.00031 0.00000 -0.00089 -0.00089 2.06664 R4 2.06750 -0.00029 0.00000 -0.00083 -0.00083 2.06667 R5 2.57309 -0.00022 0.00000 -0.00041 -0.00041 2.57267 R6 2.64525 0.00052 0.00000 0.00114 0.00114 2.64639 R7 2.63677 0.00016 0.00000 0.00035 0.00035 2.63712 R8 2.60914 0.00029 0.00000 0.00059 0.00059 2.60973 R9 2.04636 0.00009 0.00000 0.00025 0.00025 2.04661 R10 2.65716 0.00018 0.00000 0.00042 0.00042 2.65758 R11 2.04662 -0.00006 0.00000 -0.00018 -0.00018 2.04644 R12 2.63702 0.00057 0.00000 0.00123 0.00123 2.63824 R13 2.65240 0.00072 0.00000 0.00159 0.00159 2.65399 R14 2.62674 0.00016 0.00000 0.00033 0.00033 2.62707 R15 2.04659 0.00006 0.00000 0.00017 0.00017 2.04675 R16 2.04244 -0.00006 0.00000 -0.00017 -0.00017 2.04227 R17 2.41024 0.00070 0.00000 0.00094 0.00094 2.41118 R18 2.78660 0.00033 0.00000 0.00093 0.00093 2.78753 R19 2.05708 -0.00015 0.00000 -0.00042 -0.00042 2.05665 R20 2.65477 0.00059 0.00000 0.00138 0.00138 2.65615 R21 2.65031 0.00005 0.00000 0.00014 0.00014 2.65044 R22 2.62812 0.00041 0.00000 0.00089 0.00089 2.62902 R23 2.78615 -0.00073 0.00000 -0.00206 -0.00206 2.78409 R24 2.61651 -0.00008 0.00000 -0.00019 -0.00019 2.61633 R25 2.04211 -0.00005 0.00000 -0.00015 -0.00015 2.04196 R26 2.63443 0.00008 0.00000 0.00011 0.00011 2.63454 R27 2.04584 -0.00014 0.00000 -0.00039 -0.00039 2.04545 R28 2.61581 0.00031 0.00000 0.00061 0.00061 2.61643 R29 2.04719 -0.00012 0.00000 -0.00035 -0.00035 2.04684 R30 2.04376 -0.00014 0.00000 -0.00040 -0.00040 2.04336 R31 2.31495 0.00125 0.00000 0.00134 0.00134 2.31629 R32 2.31976 0.00057 0.00000 0.00062 0.00062 2.32039 A1 1.84759 0.00017 0.00000 0.00116 0.00116 1.84876 A2 1.94292 -0.00014 0.00000 -0.00094 -0.00094 1.94198 A3 1.94280 -0.00012 0.00000 -0.00078 -0.00078 1.94202 A4 1.90881 -0.00000 0.00000 0.00007 0.00007 1.90887 A5 1.90896 -0.00001 0.00000 0.00005 0.00005 1.90901 A6 1.91147 0.00010 0.00000 0.00047 0.00047 1.91195 A7 2.06763 0.00006 0.00000 0.00024 0.00024 2.06787 A8 2.02082 0.00029 0.00000 0.00118 0.00118 2.02200 A9 2.17654 -0.00033 0.00000 -0.00130 -0.00130 2.17524 A10 2.08571 0.00003 0.00000 0.00013 0.00013 2.08584 A11 2.10264 0.00005 0.00000 0.00026 0.00026 2.10290 A12 2.06925 0.00021 0.00000 0.00133 0.00133 2.07058 A13 2.11122 -0.00026 0.00000 -0.00158 -0.00158 2.10964 A14 2.10641 -0.00007 0.00000 -0.00028 -0.00028 2.10614 A15 2.07923 -0.00010 0.00000 -0.00069 -0.00069 2.07855 A16 2.09693 0.00017 0.00000 0.00099 0.00099 2.09792 A17 2.06315 -0.00005 0.00000 -0.00018 -0.00018 2.06297 A18 2.17182 0.00003 0.00000 0.00014 0.00014 2.17196 A19 2.04763 0.00002 0.00000 0.00009 0.00009 2.04772 A20 2.12048 0.00014 0.00000 0.00060 0.00060 2.12108 A21 2.06652 0.00019 0.00000 0.00132 0.00132 2.06784 A22 2.09610 -0.00033 0.00000 -0.00192 -0.00192 2.09418 A23 2.08714 -0.00010 0.00000 -0.00050 -0.00050 2.08664 A24 2.11394 0.00002 0.00000 0.00007 0.00007 2.11401 A25 2.08205 0.00008 0.00000 0.00043 0.00043 2.08248 A26 2.10928 0.00020 0.00000 0.00079 0.00079 2.11008 A27 2.10081 0.00069 0.00000 0.00308 0.00307 2.10388 A28 2.13511 -0.00051 0.00000 -0.00268 -0.00269 2.13242 A29 2.04686 -0.00018 0.00000 -0.00063 -0.00064 2.04621 A30 2.16892 0.00005 0.00000 -0.00001 -0.00002 2.16889 A31 2.08017 0.00033 0.00000 0.00113 0.00112 2.08128 A32 2.03227 -0.00039 0.00000 -0.00153 -0.00153 2.03074 A33 2.13619 0.00021 0.00000 0.00099 0.00100 2.13719 A34 2.12404 -0.00006 0.00000 -0.00035 -0.00035 2.12369 A35 2.02264 -0.00015 0.00000 -0.00072 -0.00072 2.02192 A36 2.08653 -0.00008 0.00000 -0.00034 -0.00034 2.08619 A37 2.07608 0.00045 0.00000 0.00270 0.00270 2.07877 A38 2.12048 -0.00037 0.00000 -0.00243 -0.00244 2.11804 A39 2.08575 0.00000 0.00000 -0.00012 -0.00012 2.08563 A40 2.09218 -0.00002 0.00000 -0.00003 -0.00003 2.09214 A41 2.10526 0.00001 0.00000 0.00015 0.00015 2.10541 A42 2.10071 0.00009 0.00000 0.00023 0.00023 2.10093 A43 2.09445 -0.00007 0.00000 -0.00026 -0.00026 2.09419 A44 2.08798 -0.00002 0.00000 0.00003 0.00003 2.08801 A45 2.12454 0.00017 0.00000 0.00077 0.00077 2.12531 A46 2.04764 0.00027 0.00000 0.00185 0.00185 2.04949 A47 2.11097 -0.00045 0.00000 -0.00265 -0.00265 2.10832 A48 2.05004 0.00111 0.00000 0.00435 0.00433 2.05437 A49 2.06098 0.00098 0.00000 0.00382 0.00379 2.06477 A50 2.17192 -0.00209 0.00000 -0.00846 -0.00849 2.16344 D1 -3.14047 0.00000 0.00000 -0.00006 -0.00006 -3.14053 D2 -1.06795 0.00003 0.00000 0.00022 0.00022 -1.06773 D3 1.07008 -0.00003 0.00000 -0.00040 -0.00040 1.06968 D4 -3.12476 -0.00001 0.00000 -0.00056 -0.00056 -3.12531 D5 0.00017 -0.00000 0.00000 -0.00004 -0.00004 0.00013 D6 -3.13628 0.00001 0.00000 0.00045 0.00045 -3.13583 D7 0.01876 -0.00000 0.00000 -0.00003 -0.00003 0.01873 D8 0.02105 0.00000 0.00000 -0.00002 -0.00002 0.02104 D9 -3.10709 -0.00001 0.00000 -0.00050 -0.00050 -3.10759 D10 -3.12809 -0.00001 0.00000 -0.00042 -0.00042 -3.12851 D11 0.00084 0.00000 0.00000 0.00023 0.00023 0.00107 D12 -0.00373 0.00000 0.00000 0.00012 0.00012 -0.00362 D13 3.12519 0.00002 0.00000 0.00077 0.00077 3.12596 D14 -0.00502 -0.00001 0.00000 -0.00060 -0.00060 -0.00561 D15 -3.10912 -0.00003 0.00000 -0.00157 -0.00157 -3.11070 D16 3.12280 0.00000 0.00000 -0.00008 -0.00008 3.12272 D17 0.01870 -0.00002 0.00000 -0.00106 -0.00106 0.01764 D18 -0.02773 0.00003 0.00000 0.00111 0.00111 -0.02663 D19 -3.13127 -0.00001 0.00000 -0.00060 -0.00060 -3.13187 D20 3.07599 0.00004 0.00000 0.00206 0.00206 3.07805 D21 -0.02754 0.00001 0.00000 0.00035 0.00035 -0.02719 D22 0.04552 -0.00002 0.00000 -0.00100 -0.00100 0.04452 D23 -3.11006 -0.00004 0.00000 -0.00163 -0.00163 -3.11169 D24 -3.13140 0.00001 0.00000 0.00059 0.00059 -3.13082 D25 -0.00379 -0.00000 0.00000 -0.00004 -0.00004 -0.00384 D26 -0.48330 0.00004 0.00000 0.00202 0.00202 -0.48128 D27 2.69604 0.00000 0.00000 0.00034 0.00034 2.69638 D28 -0.03013 0.00001 0.00000 0.00041 0.00041 -0.02972 D29 3.12390 -0.00001 0.00000 -0.00023 -0.00023 3.12367 D30 3.12568 0.00002 0.00000 0.00102 0.00102 3.12671 D31 -0.00348 0.00001 0.00000 0.00039 0.00039 -0.00309 D32 3.13208 0.00029 0.00000 0.01056 0.01056 -3.14055 D33 -0.04108 0.00012 0.00000 0.00157 0.00157 -0.03951 D34 -2.95738 -0.00002 0.00000 0.00371 0.00371 -2.95367 D35 0.25163 0.00012 0.00000 0.01131 0.01131 0.26294 D36 0.21422 0.00014 0.00000 0.01231 0.01231 0.22653 D37 -2.85995 0.00029 0.00000 0.01990 0.01990 -2.84005 D38 -3.05929 0.00012 0.00000 0.00652 0.00652 -3.05277 D39 0.11006 0.00018 0.00000 0.00991 0.00991 0.11997 D40 0.01657 0.00000 0.00000 -0.00079 -0.00079 0.01578 D41 -3.09727 0.00006 0.00000 0.00260 0.00261 -3.09466 D42 3.08665 -0.00012 0.00000 -0.00602 -0.00602 3.08063 D43 -0.04587 -0.00003 0.00000 -0.00249 -0.00248 -0.04835 D44 0.00728 0.00001 0.00000 0.00094 0.00094 0.00822 D45 -3.12524 0.00009 0.00000 0.00447 0.00447 -3.12077 D46 -0.02940 -0.00001 0.00000 0.00023 0.00022 -0.02917 D47 3.12732 0.00011 0.00000 0.00539 0.00540 3.13272 D48 3.08594 -0.00006 0.00000 -0.00298 -0.00298 3.08296 D49 -0.04052 0.00006 0.00000 0.00219 0.00220 -0.03833 D50 -2.60729 0.00009 0.00000 0.01427 0.01427 -2.59302 D51 0.55694 0.00019 0.00000 0.02775 0.02775 0.58469 D52 0.56036 0.00014 0.00000 0.01743 0.01743 0.57778 D53 -2.55860 0.00024 0.00000 0.03091 0.03091 -2.52770 D54 0.01789 0.00000 0.00000 0.00021 0.00021 0.01810 D55 -3.12284 0.00003 0.00000 0.00141 0.00141 -3.12143 D56 -3.13923 -0.00012 0.00000 -0.00505 -0.00504 3.13891 D57 0.00323 -0.00009 0.00000 -0.00385 -0.00384 -0.00061 D58 0.00522 0.00000 0.00000 -0.00008 -0.00008 0.00514 D59 3.13650 -0.00001 0.00000 -0.00080 -0.00079 3.13571 D60 -3.13725 -0.00003 0.00000 -0.00128 -0.00128 -3.13853 D61 -0.00597 -0.00004 0.00000 -0.00200 -0.00200 -0.00797 D62 -0.01815 -0.00001 0.00000 -0.00054 -0.00054 -0.01868 D63 3.11405 -0.00009 0.00000 -0.00417 -0.00417 3.10988 D64 3.13372 0.00001 0.00000 0.00018 0.00018 3.13389 D65 -0.01728 -0.00007 0.00000 -0.00345 -0.00345 -0.02073 Item Value Threshold Converged? Maximum Force 0.002092 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.094483 0.001800 NO RMS Displacement 0.016776 0.001200 NO Predicted change in Energy=-4.628017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001646 0.007031 -0.006373 2 8 0 -0.001330 0.015743 1.416948 3 6 0 1.193881 0.006215 2.068708 4 6 0 1.126592 -0.005014 3.467454 5 6 0 2.281626 -0.008404 4.224472 6 6 0 3.544703 -0.007448 3.606085 7 6 0 3.596353 -0.035751 2.211229 8 6 0 2.439764 -0.011546 1.440298 9 1 0 2.521853 -0.017931 0.362714 10 1 0 4.566673 -0.063602 1.730812 11 7 0 4.767387 -0.021945 4.296928 12 6 0 4.862932 0.470400 5.470167 13 6 0 6.151385 0.452185 6.188128 14 6 0 6.303581 0.768808 7.549093 15 6 0 7.549397 0.839956 8.164202 16 6 0 8.689539 0.558456 7.430940 17 6 0 8.573749 0.229001 6.081246 18 6 0 7.329816 0.188840 5.474610 19 1 0 7.234462 -0.037274 4.421527 20 1 0 9.460922 0.012668 5.498734 21 1 0 9.660159 0.593852 7.908687 22 1 0 7.604114 1.096284 9.212493 23 7 0 5.141466 1.008739 8.422288 24 8 0 5.276550 1.804149 9.345050 25 8 0 4.111761 0.374988 8.208286 26 1 0 4.022178 0.950060 5.967693 27 1 0 2.203585 -0.046363 5.303918 28 1 0 0.152310 -0.023278 3.940071 29 1 0 -1.043434 0.018116 -0.307043 30 1 0 0.503870 0.891866 -0.407427 31 1 0 0.481951 -0.894681 -0.396577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.423351 0.000000 3 C 2.393196 1.361400 0.000000 4 C 3.651454 2.340344 1.400408 0.000000 5 C 4.806100 3.618654 2.414689 1.381011 0.000000 6 C 5.059972 4.167398 2.808928 2.422083 1.406332 7 C 4.223920 3.684678 2.407061 2.771058 2.404663 8 C 2.835069 2.441358 1.395506 2.415331 2.788664 9 H 2.547212 2.734775 2.162060 3.403869 3.869235 10 H 4.884902 4.579460 3.390394 3.854025 3.382725 11 N 6.421178 5.571029 4.211377 3.734126 2.486854 12 C 7.337527 6.347939 5.024671 4.265807 2.905882 13 C 8.740097 7.798111 6.461064 5.732333 4.363843 14 C 9.868118 8.827355 7.531613 6.637755 5.275726 15 C 11.154398 10.159638 8.845494 8.001615 6.632541 16 C 11.449767 10.582714 9.232734 8.557154 7.187776 17 C 10.516146 9.763868 8.403127 7.896000 6.564662 18 C 9.152940 8.380948 7.020201 6.522748 5.204419 19 H 8.480677 7.834985 6.482767 6.182020 4.956839 20 H 10.944594 10.305105 8.950368 8.578314 7.291535 21 H 12.501176 11.654237 10.301870 9.638722 8.269154 22 H 11.998811 10.944444 9.659865 8.727922 7.377640 23 N 9.922877 8.746952 7.546950 6.457344 5.180243 24 O 10.885925 9.690676 8.534981 7.418986 6.202841 25 O 9.192881 7.947883 6.807675 5.615258 4.400813 26 H 7.262468 6.145798 4.908379 3.943067 2.643292 27 H 5.748963 4.469233 3.389521 2.129372 1.082929 28 H 3.949435 2.528097 2.141901 1.083017 2.148276 29 H 1.087528 2.014481 3.263421 4.353892 5.620619 30 H 1.093620 2.085944 2.718775 4.025776 5.042359 31 H 1.093634 2.085978 2.719575 4.017188 5.037699 6 7 8 9 10 6 C 0.000000 7 C 1.396099 0.000000 8 C 2.431366 1.390186 0.000000 9 H 3.400851 2.138194 1.080725 0.000000 10 H 2.136404 1.083096 2.147289 2.460705 0.000000 11 N 1.404432 2.391998 3.684871 4.529954 2.574291 12 C 2.332567 3.532859 4.726929 5.639609 3.788892 13 C 3.697702 4.752052 6.044259 6.879677 4.758678 14 C 4.874556 6.038973 7.270173 8.158705 6.128797 15 C 6.126345 7.199397 8.487891 9.320697 7.148536 16 C 6.435767 7.317036 8.675966 9.398532 7.062325 17 C 5.610136 6.310436 7.695585 8.329948 5.921870 18 C 4.225754 4.963754 6.342590 7.020737 4.659905 19 H 3.778909 4.256908 5.646018 6.219568 3.789161 20 H 6.211616 6.723334 8.109757 8.633095 6.177113 21 H 7.501516 8.344290 9.712913 10.405355 8.033803 22 H 7.009198 8.146248 9.397064 10.265936 8.157630 23 N 5.174756 6.485028 7.555684 8.536577 6.801187 24 O 6.262340 7.556435 8.592393 9.570303 7.872042 25 O 4.652749 6.033163 6.982167 8.014686 6.508224 26 H 2.592681 3.906939 4.891424 5.882497 4.390346 27 H 2.163966 3.391849 3.870989 4.951525 4.283873 28 H 3.408831 3.853632 3.388428 4.290949 4.936501 29 H 6.030276 5.279414 3.897017 3.627829 5.969324 30 H 5.115047 4.157076 2.824522 2.343736 4.689493 31 H 5.117513 4.151856 2.826140 2.346575 4.679897 11 12 13 14 15 11 N 0.000000 12 C 1.275939 0.000000 13 C 2.391001 1.475097 0.000000 14 C 3.682629 2.546851 1.405575 0.000000 15 C 4.841308 3.822498 2.451464 1.391215 0.000000 16 C 5.053927 4.300617 2.828091 2.398125 1.384500 17 C 4.211313 3.768535 2.434971 2.756742 2.400265 18 C 2.827970 2.482905 1.402555 2.386001 2.775982 19 H 2.470267 2.642259 2.129203 3.361246 3.856985 20 H 4.845081 4.620806 3.409029 3.839860 3.382759 21 H 6.112547 5.382844 3.910484 3.380316 2.140367 22 H 5.784482 4.680899 3.416441 2.136709 1.080560 23 N 4.268587 3.013703 2.514192 1.473278 2.427597 24 O 5.392346 4.118821 3.543910 2.313479 2.736768 25 O 3.985740 2.840890 2.871770 2.322435 3.469219 26 H 2.071613 1.088335 2.197725 2.781812 4.156688 27 H 2.754578 2.714186 4.076211 4.745027 6.127356 28 H 4.628853 4.977436 6.424074 7.175693 8.561855 29 H 7.413757 8.274411 9.702633 10.782441 12.094386 30 H 6.414326 7.329745 8.694198 9.846725 11.095719 31 H 6.415265 7.448163 8.792888 9.989607 11.235867 16 17 18 19 20 16 C 0.000000 17 C 1.394139 0.000000 18 C 2.410952 1.384553 0.000000 19 H 3.395396 2.149246 1.081297 0.000000 20 H 2.150892 1.083142 2.138511 2.473862 0.000000 21 H 1.082404 2.157068 3.394004 4.294486 2.487035 22 H 2.154375 3.390734 3.856223 4.937099 4.291149 23 N 3.711381 4.227178 3.761637 4.634745 5.310087 24 O 4.106587 4.899493 4.669629 5.609397 5.959238 25 O 4.646932 4.945194 4.226525 4.925521 6.007201 26 H 4.907006 4.609731 3.429732 3.699219 5.538823 27 H 6.852563 6.423320 5.134462 5.107682 7.260191 28 H 9.241691 8.693038 7.342779 7.098512 9.438272 29 H 12.445847 11.547507 10.176836 9.533415 12.002024 30 H 11.338268 10.376185 9.038039 8.335644 10.764967 31 H 11.434428 10.426028 9.085050 8.339405 10.779606 21 22 23 24 25 21 H 0.000000 22 H 2.485894 0.000000 23 N 4.566673 2.587803 0.000000 24 O 4.769066 2.436432 1.225730 0.000000 25 O 5.560789 3.704758 1.227896 2.165979 0.000000 26 H 5.973372 4.835326 2.698386 3.702629 2.314950 27 H 7.924341 6.763750 4.412325 5.403541 3.500575 28 H 10.321335 9.196806 6.785794 7.668841 5.835540 29 H 13.505428 12.905971 10.744093 11.674546 9.960634 30 H 12.372719 11.958181 9.974207 10.895941 9.354921 31 H 12.467263 12.125320 10.154135 11.187992 9.425033 26 27 28 29 30 26 H 0.000000 27 H 2.177322 0.000000 28 H 4.475993 2.463401 0.000000 29 H 8.117959 6.483069 4.412425 0.000000 30 H 7.281760 6.032310 4.456660 1.779793 0.000000 31 H 7.512670 6.014924 4.435597 1.779890 1.786714 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.551763 -0.240547 0.299863 2 8 0 5.521114 0.709804 0.053852 3 6 0 4.233657 0.270984 -0.003627 4 6 0 3.266561 1.248586 -0.268511 5 6 0 1.929653 0.910058 -0.341072 6 6 0 1.515736 -0.421365 -0.157349 7 6 0 2.494331 -1.391447 0.067116 8 6 0 3.840468 -1.057637 0.162520 9 1 0 4.566250 -1.835272 0.353547 10 1 0 2.182872 -2.422509 0.181137 11 7 0 0.181650 -0.855015 -0.225120 12 6 0 -0.779519 -0.063730 0.054242 13 6 0 -2.177815 -0.527868 -0.018267 14 6 0 -3.297554 0.318288 0.058184 15 6 0 -4.600417 -0.168592 0.089396 16 6 0 -4.821106 -1.533033 0.009181 17 6 0 -3.733205 -2.400314 -0.079806 18 6 0 -2.440627 -1.904105 -0.081987 19 1 0 -1.591236 -2.572082 -0.121315 20 1 0 -3.896521 -3.469521 -0.137428 21 1 0 -5.833247 -1.916628 0.014083 22 1 0 -5.421380 0.530743 0.156932 23 7 0 -3.159483 1.785023 0.071301 24 8 0 -3.993984 2.430433 0.695375 25 8 0 -2.243072 2.289285 -0.571847 26 1 0 -0.610546 0.958174 0.388357 27 1 0 1.203845 1.678732 -0.575756 28 1 0 3.590629 2.269808 -0.426660 29 1 0 7.482068 0.322681 0.304706 30 1 0 6.418158 -0.728577 1.269390 31 1 0 6.589919 -0.997445 -0.488608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9730474 0.1488079 0.1304657 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1279.9714220194 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.23D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000293 -0.000109 -0.000071 Ang= -0.04 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19096587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1726 1330. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2426 61. Error on total polarization charges = 0.01262 SCF Done: E(RB3LYP) = -876.034508858 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154880 -0.000005442 -0.000972308 2 8 0.000057073 -0.000003335 0.000701572 3 6 -0.000263925 0.000007445 -0.000167963 4 6 -0.000096261 0.000020066 -0.000115699 5 6 0.000155678 -0.000025672 -0.000053368 6 6 -0.000277963 -0.000055380 0.000024383 7 6 0.000112531 -0.000009556 0.000172472 8 6 0.000120282 -0.000000090 0.000023974 9 1 0.000009113 0.000001275 0.000038990 10 1 -0.000015115 -0.000002685 -0.000036748 11 7 0.000168321 0.000094375 0.000250363 12 6 0.000428559 0.000048121 0.000143656 13 6 0.000026449 -0.000069604 -0.000212117 14 6 -0.000484354 0.000407582 -0.000025383 15 6 -0.000462382 0.000098379 0.000167921 16 6 0.000077125 -0.000105534 -0.000161093 17 6 0.000177757 0.000006938 0.000063787 18 6 -0.000427736 0.000040571 0.000097430 19 1 0.000111515 -0.000027050 -0.000042712 20 1 -0.000023554 0.000002611 -0.000012374 21 1 -0.000008884 0.000022209 0.000002886 22 1 0.000063569 0.000005345 0.000028193 23 7 0.000578634 -0.001601191 0.000657147 24 8 0.000527151 0.001166109 0.000012128 25 8 -0.000363458 -0.000079384 -0.001512816 26 1 -0.000252876 0.000072096 0.000423082 27 1 -0.000067155 -0.000007559 -0.000021299 28 1 0.000032554 -0.000000945 0.000045935 29 1 0.000011066 -0.000001080 0.000184941 30 1 -0.000033461 -0.000023346 0.000147645 31 1 -0.000035133 0.000024731 0.000147375 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601191 RMS 0.000340657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001437660 RMS 0.000354184 Search for a local minimum. Step number 2 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.76D-05 DEPred=-4.63D-05 R= 3.81D-01 Trust test= 3.81D-01 RLast= 6.00D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00456 0.00968 0.01385 0.01415 0.01645 Eigenvalues --- 0.01714 0.01804 0.01996 0.02014 0.02080 Eigenvalues --- 0.02127 0.02134 0.02163 0.02170 0.02181 Eigenvalues --- 0.02193 0.02196 0.02199 0.02209 0.02213 Eigenvalues --- 0.02223 0.02238 0.02251 0.02259 0.02545 Eigenvalues --- 0.03472 0.10072 0.10660 0.14398 0.15990 Eigenvalues --- 0.15997 0.15998 0.15998 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16111 Eigenvalues --- 0.19926 0.21998 0.22001 0.22482 0.22851 Eigenvalues --- 0.22972 0.23997 0.24498 0.24968 0.24983 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.32282 Eigenvalues --- 0.34038 0.34345 0.34739 0.35036 0.35084 Eigenvalues --- 0.35584 0.35627 0.35633 0.35643 0.35672 Eigenvalues --- 0.35796 0.35895 0.35914 0.37512 0.40432 Eigenvalues --- 0.41800 0.42461 0.42468 0.44496 0.45145 Eigenvalues --- 0.45513 0.45775 0.46216 0.46756 0.47378 Eigenvalues --- 0.48017 0.48371 0.49910 0.52691 0.74932 Eigenvalues --- 0.91305 0.92501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.85660591D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.79588 -0.79588 Iteration 1 RMS(Cart)= 0.02460224 RMS(Int)= 0.00072457 Iteration 2 RMS(Cart)= 0.00077524 RMS(Int)= 0.00031504 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00031504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68974 0.00049 0.00366 0.00527 0.00893 2.69867 R2 2.05513 -0.00006 -0.00029 -0.00047 -0.00075 2.05438 R3 2.06664 -0.00009 -0.00071 -0.00104 -0.00175 2.06489 R4 2.06667 -0.00009 -0.00066 -0.00099 -0.00165 2.06502 R5 2.57267 -0.00023 -0.00033 -0.00068 -0.00101 2.57166 R6 2.64639 -0.00008 0.00091 0.00102 0.00193 2.64832 R7 2.63712 0.00011 0.00028 0.00049 0.00077 2.63790 R8 2.60973 0.00003 0.00047 0.00062 0.00109 2.61082 R9 2.04661 -0.00001 0.00020 0.00023 0.00043 2.04703 R10 2.65758 -0.00007 0.00033 0.00031 0.00064 2.65823 R11 2.04644 -0.00002 -0.00014 -0.00020 -0.00034 2.04610 R12 2.63824 -0.00016 0.00098 0.00099 0.00197 2.64022 R13 2.65399 0.00006 0.00127 0.00166 0.00292 2.65692 R14 2.62707 -0.00001 0.00026 0.00032 0.00058 2.62765 R15 2.04675 0.00000 0.00013 0.00017 0.00031 2.04706 R16 2.04227 -0.00004 -0.00013 -0.00023 -0.00036 2.04191 R17 2.41118 -0.00035 0.00075 0.00063 0.00138 2.41256 R18 2.78753 -0.00063 0.00074 -0.00019 0.00055 2.78808 R19 2.05665 0.00042 -0.00034 0.00033 -0.00001 2.05664 R20 2.65615 -0.00098 0.00110 -0.00005 0.00105 2.65720 R21 2.65044 -0.00029 0.00011 -0.00029 -0.00018 2.65026 R22 2.62902 -0.00032 0.00071 0.00043 0.00114 2.63016 R23 2.78409 -0.00117 -0.00164 -0.00409 -0.00573 2.77836 R24 2.61633 0.00026 -0.00015 0.00018 0.00003 2.61635 R25 2.04196 0.00003 -0.00012 -0.00010 -0.00022 2.04175 R26 2.63454 0.00014 0.00009 0.00036 0.00045 2.63499 R27 2.04545 -0.00001 -0.00031 -0.00040 -0.00071 2.04474 R28 2.61643 0.00021 0.00049 0.00090 0.00139 2.61781 R29 2.04684 -0.00001 -0.00028 -0.00036 -0.00064 2.04620 R30 2.04336 0.00004 -0.00032 -0.00033 -0.00065 2.04271 R31 2.31629 0.00082 0.00107 0.00187 0.00294 2.31923 R32 2.32039 0.00061 0.00050 0.00103 0.00152 2.32191 A1 1.84876 -0.00022 0.00093 0.00025 0.00117 1.84993 A2 1.94198 -0.00011 -0.00075 -0.00132 -0.00206 1.93992 A3 1.94202 -0.00011 -0.00062 -0.00117 -0.00179 1.94023 A4 1.90887 0.00014 0.00005 0.00056 0.00062 1.90949 A5 1.90901 0.00014 0.00004 0.00053 0.00058 1.90958 A6 1.91195 0.00016 0.00037 0.00116 0.00153 1.91347 A7 2.06787 -0.00011 0.00019 -0.00004 0.00015 2.06802 A8 2.02200 -0.00006 0.00094 0.00101 0.00194 2.02394 A9 2.17524 0.00013 -0.00103 -0.00099 -0.00202 2.17322 A10 2.08584 -0.00007 0.00010 -0.00001 0.00009 2.08593 A11 2.10290 -0.00001 0.00021 0.00023 0.00044 2.10333 A12 2.07058 0.00006 0.00106 0.00155 0.00260 2.07318 A13 2.10964 -0.00005 -0.00126 -0.00177 -0.00303 2.10661 A14 2.10614 0.00004 -0.00022 -0.00019 -0.00041 2.10573 A15 2.07855 -0.00009 -0.00055 -0.00099 -0.00154 2.07701 A16 2.09792 0.00005 0.00079 0.00121 0.00200 2.09992 A17 2.06297 0.00002 -0.00015 -0.00016 -0.00030 2.06266 A18 2.17196 0.00013 0.00011 0.00047 0.00058 2.17254 A19 2.04772 -0.00015 0.00007 -0.00027 -0.00020 2.04752 A20 2.12108 -0.00002 0.00048 0.00051 0.00099 2.12206 A21 2.06784 0.00005 0.00105 0.00150 0.00255 2.07039 A22 2.09418 -0.00003 -0.00153 -0.00202 -0.00355 2.09063 A23 2.08664 0.00004 -0.00040 -0.00036 -0.00076 2.08588 A24 2.11401 -0.00001 0.00006 0.00005 0.00011 2.11412 A25 2.08248 -0.00003 0.00034 0.00031 0.00066 2.08314 A26 2.11008 -0.00009 0.00063 0.00056 0.00119 2.11126 A27 2.10388 0.00015 0.00244 0.00352 0.00594 2.10982 A28 2.13242 0.00013 -0.00214 -0.00197 -0.00412 2.12830 A29 2.04621 -0.00028 -0.00051 -0.00155 -0.00208 2.04413 A30 2.16889 -0.00144 -0.00002 -0.00346 -0.00350 2.16539 A31 2.08128 0.00117 0.00089 0.00413 0.00500 2.08628 A32 2.03074 0.00027 -0.00122 -0.00095 -0.00218 2.02856 A33 2.13719 0.00044 0.00079 0.00192 0.00272 2.13991 A34 2.12369 -0.00144 -0.00028 -0.00384 -0.00413 2.11956 A35 2.02192 0.00100 -0.00058 0.00184 0.00125 2.02317 A36 2.08619 -0.00039 -0.00027 -0.00140 -0.00168 2.08450 A37 2.07877 0.00026 0.00215 0.00345 0.00558 2.08435 A38 2.11804 0.00013 -0.00194 -0.00212 -0.00408 2.11396 A39 2.08563 0.00002 -0.00010 0.00016 0.00007 2.08570 A40 2.09214 -0.00002 -0.00003 -0.00022 -0.00025 2.09189 A41 2.10541 0.00000 0.00012 0.00005 0.00017 2.10558 A42 2.10093 -0.00003 0.00018 0.00037 0.00055 2.10149 A43 2.09419 0.00004 -0.00021 -0.00023 -0.00044 2.09375 A44 2.08801 -0.00001 0.00002 -0.00014 -0.00011 2.08789 A45 2.12531 -0.00030 0.00061 -0.00008 0.00053 2.12584 A46 2.04949 0.00027 0.00147 0.00270 0.00417 2.05366 A47 2.10832 0.00003 -0.00211 -0.00266 -0.00477 2.10354 A48 2.05437 -0.00023 0.00344 0.00524 0.00648 2.06085 A49 2.06477 -0.00106 0.00302 0.00266 0.00348 2.06825 A50 2.16344 0.00135 -0.00675 -0.00352 -0.01248 2.15096 D1 -3.14053 -0.00000 -0.00005 -0.00005 -0.00010 -3.14063 D2 -1.06773 -0.00003 0.00017 0.00006 0.00023 -1.06750 D3 1.06968 0.00003 -0.00032 -0.00021 -0.00053 1.06914 D4 -3.12531 0.00000 -0.00044 -0.00050 -0.00095 -3.12626 D5 0.00013 -0.00000 -0.00003 -0.00010 -0.00014 -0.00001 D6 -3.13583 -0.00000 0.00036 0.00031 0.00067 -3.13516 D7 0.01873 0.00000 -0.00002 -0.00002 -0.00005 0.01868 D8 0.02104 -0.00000 -0.00001 -0.00006 -0.00008 0.02096 D9 -3.10759 0.00000 -0.00040 -0.00039 -0.00079 -3.10838 D10 -3.12851 0.00000 -0.00034 -0.00035 -0.00069 -3.12920 D11 0.00107 0.00000 0.00018 0.00030 0.00048 0.00155 D12 -0.00362 -0.00000 0.00009 0.00007 0.00016 -0.00346 D13 3.12596 -0.00000 0.00061 0.00073 0.00133 3.12729 D14 -0.00561 0.00001 -0.00047 -0.00036 -0.00084 -0.00645 D15 -3.11070 0.00000 -0.00125 -0.00143 -0.00268 -3.11338 D16 3.12272 0.00000 -0.00007 -0.00000 -0.00007 3.12265 D17 0.01764 -0.00000 -0.00084 -0.00107 -0.00191 0.01573 D18 -0.02663 -0.00001 0.00088 0.00078 0.00166 -0.02497 D19 -3.13187 -0.00001 -0.00048 -0.00083 -0.00130 -3.13317 D20 3.07805 -0.00001 0.00164 0.00181 0.00345 3.08150 D21 -0.02719 -0.00000 0.00028 0.00021 0.00049 -0.02670 D22 0.04452 0.00001 -0.00079 -0.00077 -0.00156 0.04296 D23 -3.11169 0.00000 -0.00130 -0.00148 -0.00278 -3.11447 D24 -3.13082 0.00001 0.00047 0.00074 0.00121 -3.12961 D25 -0.00384 0.00000 -0.00004 0.00003 -0.00001 -0.00385 D26 -0.48128 -0.00002 0.00161 0.00138 0.00298 -0.47829 D27 2.69638 -0.00001 0.00027 -0.00022 0.00005 2.69643 D28 -0.02972 -0.00000 0.00033 0.00036 0.00068 -0.02904 D29 3.12367 -0.00000 -0.00018 -0.00029 -0.00047 3.12321 D30 3.12671 0.00000 0.00081 0.00105 0.00186 3.12857 D31 -0.00309 0.00000 0.00031 0.00041 0.00072 -0.00237 D32 -3.14055 -0.00025 0.00840 0.00378 0.01217 -3.12837 D33 -0.03951 0.00001 0.00125 0.00372 0.00498 -0.03454 D34 -2.95367 0.00015 0.00295 0.00793 0.01087 -2.94280 D35 0.26294 0.00006 0.00900 0.01252 0.02152 0.28446 D36 0.22653 -0.00011 0.00979 0.00800 0.01779 0.24432 D37 -2.84005 -0.00020 0.01584 0.01259 0.02844 -2.81160 D38 -3.05277 -0.00016 0.00519 0.00243 0.00760 -3.04517 D39 0.11997 -0.00018 0.00789 0.00561 0.01348 0.13345 D40 0.01578 -0.00004 -0.00063 -0.00184 -0.00245 0.01333 D41 -3.09466 -0.00005 0.00207 0.00134 0.00343 -3.09123 D42 3.08063 0.00003 -0.00479 -0.00306 -0.00788 3.07276 D43 -0.04835 0.00002 -0.00198 -0.00031 -0.00229 -0.05064 D44 0.00822 0.00003 0.00075 0.00131 0.00205 0.01026 D45 -3.12077 0.00001 0.00356 0.00405 0.00763 -3.11314 D46 -0.02917 0.00003 0.00018 0.00114 0.00131 -0.02786 D47 3.13272 0.00002 0.00430 0.00560 0.00993 -3.14054 D48 3.08296 0.00000 -0.00237 -0.00196 -0.00436 3.07860 D49 -0.03833 -0.00001 0.00175 0.00250 0.00426 -0.03407 D50 -2.59302 0.00070 0.01136 0.07259 0.08387 -2.50915 D51 0.58469 -0.00099 0.02209 -0.05654 -0.03436 0.55033 D52 0.57778 0.00070 0.01387 0.07556 0.08934 0.66713 D53 -2.52770 -0.00099 0.02460 -0.05356 -0.02889 -2.55658 D54 0.01810 -0.00000 0.00017 0.00016 0.00032 0.01842 D55 -3.12143 -0.00002 0.00112 0.00077 0.00189 -3.11955 D56 3.13891 0.00001 -0.00401 -0.00434 -0.00833 3.13059 D57 -0.00061 -0.00001 -0.00306 -0.00372 -0.00676 -0.00738 D58 0.00514 -0.00002 -0.00006 -0.00071 -0.00076 0.00438 D59 3.13571 -0.00001 -0.00063 -0.00086 -0.00149 3.13422 D60 -3.13853 -0.00000 -0.00102 -0.00133 -0.00234 -3.14087 D61 -0.00797 0.00001 -0.00159 -0.00148 -0.00306 -0.01103 D62 -0.01868 0.00001 -0.00043 -0.00007 -0.00051 -0.01919 D63 3.10988 0.00003 -0.00332 -0.00287 -0.00619 3.10370 D64 3.13389 -0.00001 0.00014 0.00008 0.00022 3.13411 D65 -0.02073 0.00001 -0.00275 -0.00272 -0.00546 -0.02618 Item Value Threshold Converged? Maximum Force 0.001438 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.106438 0.001800 NO RMS Displacement 0.024883 0.001200 NO Predicted change in Energy=-9.533456D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000025 0.018350 -0.008123 2 8 0 -0.004474 0.036878 1.419826 3 6 0 1.189142 0.014076 2.073056 4 6 0 1.122560 0.014538 3.472902 5 6 0 2.278065 0.000048 4.230119 6 6 0 3.540927 -0.023220 3.610954 7 6 0 3.590885 -0.061936 2.215242 8 6 0 2.434534 -0.026627 1.443832 9 1 0 2.515858 -0.041219 0.366463 10 1 0 4.559206 -0.105822 1.731635 11 7 0 4.765470 -0.048912 4.301326 12 6 0 4.870316 0.450144 5.471726 13 6 0 6.160186 0.437013 6.187849 14 6 0 6.307973 0.752041 7.550245 15 6 0 7.551488 0.839200 8.169305 16 6 0 8.696329 0.576863 7.436228 17 6 0 8.586801 0.251368 6.084806 18 6 0 7.343895 0.195071 5.475681 19 1 0 7.259073 -0.022738 4.420301 20 1 0 9.477719 0.051503 5.502756 21 1 0 9.665257 0.622584 7.915683 22 1 0 7.605227 1.084060 9.220267 23 7 0 5.141213 0.965185 8.419073 24 8 0 5.220225 1.824325 9.291921 25 8 0 4.110641 0.340058 8.180650 26 1 0 4.033353 0.939593 5.966087 27 1 0 2.198054 -0.025961 5.309593 28 1 0 0.149457 0.014817 3.948804 29 1 0 -1.043694 0.042749 -0.311284 30 1 0 0.515964 0.892750 -0.412118 31 1 0 0.467764 -0.892662 -0.389443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428076 0.000000 3 C 2.396940 1.360864 0.000000 4 C 3.657545 2.342184 1.401429 0.000000 5 C 4.811704 3.620648 2.416376 1.381586 0.000000 6 C 5.063342 4.168276 2.810234 2.422599 1.406673 7 C 4.224224 3.683621 2.407149 2.771315 2.405633 8 C 2.834965 2.439953 1.395916 2.416629 2.790805 9 H 2.544264 2.732718 2.162335 3.405047 3.871187 10 H 4.881425 4.576545 3.389436 3.854482 3.384854 11 N 6.425367 5.573399 4.214176 3.736456 2.488906 12 C 7.344040 6.352343 5.029130 4.269745 2.909285 13 C 8.747167 7.803666 6.466969 5.738214 4.369727 14 C 9.872053 8.828391 7.533035 6.637555 5.275309 15 C 11.161036 10.163256 8.850115 8.004211 6.635537 16 C 11.461065 10.592104 9.243279 8.566571 7.197636 17 C 10.531420 9.778449 8.418777 7.911576 6.580515 18 C 9.167103 8.394851 7.035027 6.538251 5.220354 19 H 8.503317 7.859104 6.508070 6.209327 4.984689 20 H 10.963465 10.323881 8.970214 8.598276 7.311448 21 H 12.512733 11.663743 10.312666 9.648092 8.278981 22 H 12.005749 10.947649 9.664038 8.729321 7.379384 23 N 9.916952 8.736665 7.536273 6.443440 5.164924 24 O 10.816786 9.615734 8.463962 7.343513 6.132384 25 O 9.168242 7.920533 6.778210 5.585471 4.368139 26 H 7.266884 6.147149 4.909360 3.942641 2.641470 27 H 5.754251 4.470500 3.390381 2.128794 1.082747 28 H 3.959749 2.533755 2.144616 1.083242 2.147168 29 H 1.087130 2.019097 3.266719 4.360449 5.626744 30 H 1.092694 2.087916 2.720538 4.028970 5.045026 31 H 1.092762 2.088183 2.721482 4.021129 5.041278 6 7 8 9 10 6 C 0.000000 7 C 1.397142 0.000000 8 C 2.433215 1.390492 0.000000 9 H 3.402618 2.138713 1.080532 0.000000 10 H 2.139054 1.083258 2.145538 2.458279 0.000000 11 N 1.405980 2.394069 3.687687 4.532544 2.578584 12 C 2.335341 3.536079 4.731202 5.643457 3.793964 13 C 3.703069 4.757296 6.049889 6.884647 4.766094 14 C 4.876021 6.042134 7.273110 8.161869 6.135987 15 C 6.132449 7.207586 8.494991 9.328293 7.161733 16 C 6.447557 7.330233 8.688101 9.410729 7.079847 17 C 5.626383 6.326995 7.711441 8.345142 5.941314 18 C 4.241158 4.978113 6.356634 7.033483 4.675780 19 H 3.805213 4.280119 5.668823 6.239553 3.811182 20 H 6.231371 6.743547 8.129417 8.652028 6.199828 21 H 7.513665 8.358324 9.725723 10.418505 8.052625 22 H 7.014912 8.154668 9.404394 10.274130 8.171515 23 N 5.162932 6.476574 7.547436 8.529353 6.797618 24 O 6.205389 7.502807 8.531038 9.510923 7.830730 25 O 4.619380 6.001487 6.951871 7.984373 6.479955 26 H 2.591552 3.907387 4.892913 5.883924 4.393176 27 H 2.165339 3.393565 3.872988 4.953359 4.287563 28 H 3.408470 3.854161 3.390897 4.293735 4.937235 29 H 6.033826 5.279547 3.896577 3.624473 5.965574 30 H 5.116103 4.155669 2.823245 2.340527 4.684083 31 H 5.118929 4.150708 2.824730 2.343297 4.675253 11 12 13 14 15 11 N 0.000000 12 C 1.276670 0.000000 13 C 2.395898 1.475389 0.000000 14 C 3.684605 2.545239 1.406131 0.000000 15 C 4.848908 3.823217 2.454311 1.391820 0.000000 16 C 5.066642 4.302756 2.830199 2.397485 1.384515 17 C 4.227711 3.771955 2.435886 2.755221 2.400533 18 C 2.843750 2.486699 1.402457 2.384778 2.777338 19 H 2.496576 2.652409 2.131467 3.361759 3.857911 20 H 4.864032 4.624721 3.409398 3.838002 3.382502 21 H 6.125552 5.384619 3.912207 3.379595 2.139921 22 H 5.791703 4.683284 3.420872 2.140579 1.080446 23 N 4.257396 3.004248 2.509110 1.470245 2.426454 24 O 5.349940 4.074887 3.527524 2.316554 2.768668 25 O 3.953385 2.815581 2.860295 2.322801 3.476881 26 H 2.069919 1.088329 2.196630 2.778241 4.152291 27 H 2.758397 2.719181 4.084626 4.745233 6.130719 28 H 4.629894 4.979489 6.428098 7.172252 8.560509 29 H 7.418285 8.281587 9.710307 10.786739 12.100904 30 H 6.415730 7.333205 8.696236 9.847151 11.096950 31 H 6.417593 7.452442 8.799573 9.992584 11.244139 16 17 18 19 20 16 C 0.000000 17 C 1.394376 0.000000 18 C 2.412175 1.385286 0.000000 19 H 3.394267 2.146759 1.080955 0.000000 20 H 2.150556 1.082803 2.138819 2.469739 0.000000 21 H 1.082029 2.157076 3.394863 4.292302 2.486669 22 H 2.151870 3.389392 3.857527 4.938066 4.288623 23 N 3.708858 4.222608 3.756120 4.631576 5.305186 24 O 4.133165 4.908525 4.661344 5.594750 5.968830 25 O 4.651749 4.943322 4.218034 4.917771 6.004990 26 H 4.902676 4.606695 3.428483 3.704160 5.535747 27 H 6.863931 6.441580 5.153263 5.138556 7.282639 28 H 9.248084 8.706736 7.356888 7.125332 9.456880 29 H 12.457017 11.562868 10.191360 9.556574 12.020951 30 H 11.340842 10.380743 9.042875 8.346251 10.770630 31 H 11.450324 10.447175 9.102968 8.367334 10.806884 21 22 23 24 25 21 H 0.000000 22 H 2.481657 0.000000 23 N 4.564838 2.593724 0.000000 24 O 4.805884 2.498271 1.227285 0.000000 25 O 5.568104 3.721084 1.228702 2.160822 0.000000 26 H 5.968228 4.834132 2.691682 3.640410 2.295584 27 H 7.935453 6.764837 4.394704 5.330667 3.469139 28 H 10.327437 9.193482 6.767876 7.585243 5.805626 29 H 13.516686 12.912730 10.738859 11.603113 9.938235 30 H 12.374765 11.961483 9.969359 10.824338 9.330747 31 H 12.484589 12.132490 10.143110 11.121903 9.393437 26 27 28 29 30 26 H 0.000000 27 H 2.175224 0.000000 28 H 4.473175 2.459708 0.000000 29 H 8.123184 6.489061 4.424109 0.000000 30 H 7.283936 6.034189 4.463489 1.779101 0.000000 31 H 7.514210 6.018645 4.443560 1.779216 1.786207 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.549102 -0.256286 0.309036 2 8 0 5.517676 0.702829 0.073115 3 6 0 4.230212 0.267550 0.002985 4 6 0 3.263253 1.250083 -0.249247 5 6 0 1.925908 0.913244 -0.331883 6 6 0 1.511397 -0.421462 -0.172291 7 6 0 2.490225 -1.395396 0.040671 8 6 0 3.836521 -1.064016 0.146235 9 1 0 4.561429 -1.844389 0.328098 10 1 0 2.181163 -2.428960 0.139028 11 7 0 0.176161 -0.854905 -0.250092 12 6 0 -0.787541 -0.068710 0.038111 13 6 0 -2.187264 -0.530396 -0.028184 14 6 0 -3.302490 0.322680 0.047558 15 6 0 -4.609399 -0.153723 0.094388 16 6 0 -4.838984 -1.517672 0.032606 17 6 0 -3.756932 -2.392938 -0.053177 18 6 0 -2.460434 -1.905312 -0.071420 19 1 0 -1.619212 -2.583425 -0.102627 20 1 0 -3.927618 -3.461385 -0.094989 21 1 0 -5.853185 -1.894438 0.047811 22 1 0 -5.428606 0.548444 0.151174 23 7 0 -3.151613 1.785114 0.035623 24 8 0 -3.915169 2.450283 0.728992 25 8 0 -2.216848 2.272983 -0.595174 26 1 0 -0.616705 0.949259 0.383092 27 1 0 1.202271 1.687444 -0.553931 28 1 0 3.585128 2.274867 -0.389347 29 1 0 7.480610 0.303908 0.327089 30 1 0 6.408597 -0.758151 1.269437 31 1 0 6.587593 -0.999279 -0.491345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9713935 0.1490847 0.1307188 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.0274762260 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.27D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000338 -0.000189 0.001500 Ang= 0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18990768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1258. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2084 398. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1258. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1300 992. Error on total polarization charges = 0.01257 SCF Done: E(RB3LYP) = -876.033782889 A.U. after 14 cycles NFock= 14 Conv=0.21D-08 -V/T= 2.0040 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335768 0.000002234 0.001681658 2 8 -0.000726669 -0.000041869 -0.001544105 3 6 0.000120442 -0.000024567 -0.000069950 4 6 0.000108010 0.000026432 -0.000394536 5 6 0.000154477 -0.000035959 -0.000862487 6 6 0.000161420 0.000025980 0.000065841 7 6 0.000100279 -0.000010635 0.000415684 8 6 0.000078121 0.000058272 0.001112654 9 1 0.000080811 -0.000016738 -0.000027792 10 1 0.000065087 -0.000066539 0.000365777 11 7 0.000874543 0.000381726 0.000704397 12 6 -0.000268432 -0.000148904 -0.001430090 13 6 -0.000038527 -0.000065942 0.000083042 14 6 0.001693551 -0.003402582 0.003330803 15 6 -0.000700143 -0.000788858 -0.000650522 16 6 -0.000007912 -0.000005589 -0.000564116 17 6 -0.000356299 0.000121457 0.000509458 18 6 0.000055214 0.000528098 0.000088098 19 1 -0.000443401 -0.000225289 -0.000295432 20 1 0.000106256 -0.000101826 -0.000153477 21 1 0.000255281 0.000093305 0.000028599 22 1 -0.000531413 0.000408227 0.000252384 23 7 -0.009854080 0.012091405 -0.007734867 24 8 0.005686571 -0.003281176 0.003099971 25 8 0.003012102 -0.005664832 0.001055381 26 1 -0.000193596 0.000210460 0.000657289 27 1 0.000095832 -0.000106739 0.000084179 28 1 0.000039283 0.000018198 -0.000318696 29 1 -0.000239287 0.000011368 0.000492271 30 1 0.000183604 0.000307915 -0.000011312 31 1 0.000153108 -0.000297033 0.000029896 ------------------------------------------------------------------- Cartesian Forces: Max 0.012091405 RMS 0.002175977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006252440 RMS 0.001204767 Search for a local minimum. Step number 3 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 7.26D-04 DEPred=-9.53D-05 R=-7.61D+00 Trust test=-7.61D+00 RLast= 1.43D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.01059 0.01415 0.01644 0.01701 Eigenvalues --- 0.01766 0.01953 0.02001 0.02079 0.02097 Eigenvalues --- 0.02131 0.02162 0.02170 0.02176 0.02180 Eigenvalues --- 0.02193 0.02196 0.02200 0.02210 0.02219 Eigenvalues --- 0.02236 0.02244 0.02251 0.02259 0.03367 Eigenvalues --- 0.10085 0.10472 0.10661 0.14679 0.15991 Eigenvalues --- 0.15995 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16006 0.16128 Eigenvalues --- 0.21085 0.21999 0.22001 0.22495 0.22957 Eigenvalues --- 0.23079 0.24003 0.24619 0.24966 0.24988 Eigenvalues --- 0.24997 0.25000 0.25000 0.25206 0.30950 Eigenvalues --- 0.33652 0.34345 0.34590 0.35026 0.35082 Eigenvalues --- 0.35559 0.35619 0.35632 0.35640 0.35665 Eigenvalues --- 0.35766 0.35892 0.35906 0.36100 0.40538 Eigenvalues --- 0.41813 0.42461 0.42469 0.43647 0.45044 Eigenvalues --- 0.45520 0.45739 0.46177 0.46730 0.46892 Eigenvalues --- 0.47896 0.48027 0.48443 0.52583 0.74847 Eigenvalues --- 0.90742 0.92497 RFO step: Lambda=-5.41467428D-05 EMin= 7.62257083D-03 Quartic linear search produced a step of -0.89936. Iteration 1 RMS(Cart)= 0.02419248 RMS(Int)= 0.00070332 Iteration 2 RMS(Cart)= 0.00076544 RMS(Int)= 0.00002876 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00002875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69867 -0.00219 -0.00803 0.00173 -0.00630 2.69238 R2 2.05438 0.00009 0.00068 -0.00021 0.00046 2.05484 R3 2.06489 0.00034 0.00157 -0.00036 0.00121 2.06610 R4 2.06502 0.00030 0.00148 -0.00036 0.00113 2.06615 R5 2.57166 -0.00005 0.00091 -0.00047 0.00045 2.57211 R6 2.64832 -0.00110 -0.00173 -0.00002 -0.00175 2.64656 R7 2.63790 -0.00005 -0.00070 0.00028 -0.00042 2.63748 R8 2.61082 -0.00037 -0.00098 0.00014 -0.00083 2.60999 R9 2.04703 -0.00017 -0.00038 0.00001 -0.00037 2.04666 R10 2.65823 -0.00056 -0.00058 -0.00012 -0.00070 2.65752 R11 2.04610 0.00008 0.00031 -0.00006 0.00024 2.04634 R12 2.64022 -0.00133 -0.00177 -0.00018 -0.00195 2.63826 R13 2.65692 -0.00112 -0.00263 0.00033 -0.00230 2.65462 R14 2.62765 -0.00027 -0.00052 0.00003 -0.00049 2.62716 R15 2.04706 -0.00010 -0.00027 0.00003 -0.00025 2.04681 R16 2.04191 0.00003 0.00033 -0.00012 0.00021 2.04212 R17 2.41256 -0.00180 -0.00124 -0.00031 -0.00155 2.41100 R18 2.78808 -0.00144 -0.00050 -0.00146 -0.00196 2.78613 R19 2.05664 0.00054 0.00001 0.00092 0.00093 2.05757 R20 2.65720 -0.00108 -0.00095 -0.00153 -0.00248 2.65473 R21 2.65026 -0.00059 0.00017 -0.00061 -0.00044 2.64982 R22 2.63016 -0.00115 -0.00103 -0.00052 -0.00155 2.62861 R23 2.77836 -0.00074 0.00515 -0.00330 0.00186 2.78022 R24 2.61635 0.00039 -0.00003 0.00047 0.00044 2.61679 R25 2.04175 0.00031 0.00019 0.00011 0.00030 2.04205 R26 2.63499 -0.00024 -0.00040 0.00030 -0.00010 2.63489 R27 2.04474 0.00025 0.00064 -0.00006 0.00057 2.04531 R28 2.61781 -0.00022 -0.00125 0.00050 -0.00075 2.61706 R29 2.04620 0.00019 0.00058 -0.00008 0.00050 2.04670 R30 2.04271 0.00037 0.00058 0.00006 0.00064 2.04335 R31 2.31923 0.00027 -0.00264 0.00109 -0.00155 2.31768 R32 2.32191 0.00015 -0.00137 0.00070 -0.00067 2.32124 A1 1.84993 -0.00079 -0.00106 -0.00125 -0.00231 1.84762 A2 1.93992 -0.00000 0.00186 -0.00074 0.00112 1.94104 A3 1.94023 -0.00005 0.00161 -0.00073 0.00088 1.94111 A4 1.90949 0.00032 -0.00056 0.00079 0.00024 1.90972 A5 1.90958 0.00032 -0.00052 0.00076 0.00025 1.90983 A6 1.91347 0.00020 -0.00137 0.00114 -0.00024 1.91324 A7 2.06802 -0.00034 -0.00014 -0.00039 -0.00053 2.06749 A8 2.02394 -0.00062 -0.00175 -0.00009 -0.00183 2.02211 A9 2.17322 0.00088 0.00182 0.00031 0.00213 2.17535 A10 2.08593 -0.00025 -0.00008 -0.00022 -0.00030 2.08562 A11 2.10333 -0.00009 -0.00039 0.00001 -0.00039 2.10295 A12 2.07318 -0.00023 -0.00234 0.00053 -0.00181 2.07137 A13 2.10661 0.00032 0.00273 -0.00054 0.00219 2.10880 A14 2.10573 0.00020 0.00036 0.00010 0.00047 2.10620 A15 2.07701 0.00000 0.00138 -0.00056 0.00083 2.07784 A16 2.09992 -0.00021 -0.00180 0.00046 -0.00133 2.09859 A17 2.06266 0.00012 0.00027 0.00001 0.00028 2.06294 A18 2.17254 0.00012 -0.00052 0.00049 -0.00004 2.17251 A19 2.04752 -0.00025 0.00018 -0.00050 -0.00032 2.04720 A20 2.12206 -0.00028 -0.00089 -0.00005 -0.00094 2.12113 A21 2.07039 -0.00022 -0.00229 0.00047 -0.00182 2.06857 A22 2.09063 0.00050 0.00319 -0.00043 0.00277 2.09339 A23 2.08588 0.00029 0.00068 0.00015 0.00083 2.08671 A24 2.11412 -0.00007 -0.00010 -0.00003 -0.00012 2.11399 A25 2.08314 -0.00023 -0.00059 -0.00013 -0.00072 2.08242 A26 2.11126 -0.00071 -0.00107 -0.00032 -0.00138 2.10988 A27 2.10982 -0.00164 -0.00534 0.00080 -0.00457 2.10524 A28 2.12830 0.00128 0.00371 0.00073 0.00441 2.13271 A29 2.04413 0.00037 0.00187 -0.00114 0.00070 2.04484 A30 2.16539 0.00008 0.00315 -0.00403 -0.00089 2.16450 A31 2.08628 -0.00059 -0.00449 0.00377 -0.00072 2.08556 A32 2.02856 0.00052 0.00196 0.00039 0.00235 2.03092 A33 2.13991 -0.00006 -0.00245 0.00136 -0.00109 2.13882 A34 2.11956 0.00012 0.00371 -0.00419 -0.00048 2.11908 A35 2.02317 -0.00005 -0.00112 0.00284 0.00172 2.02489 A36 2.08450 0.00008 0.00151 -0.00134 0.00018 2.08468 A37 2.08435 -0.00062 -0.00502 0.00138 -0.00363 2.08072 A38 2.11396 0.00054 0.00367 -0.00003 0.00364 2.11760 A39 2.08570 -0.00017 -0.00006 0.00026 0.00020 2.08590 A40 2.09189 0.00015 0.00022 -0.00017 0.00005 2.09195 A41 2.10558 0.00002 -0.00016 -0.00009 -0.00025 2.10533 A42 2.10149 -0.00014 -0.00050 0.00022 -0.00028 2.10121 A43 2.09375 0.00016 0.00040 0.00001 0.00041 2.09416 A44 2.08789 -0.00001 0.00010 -0.00023 -0.00013 2.08777 A45 2.12584 -0.00022 -0.00048 -0.00087 -0.00135 2.12449 A46 2.05366 -0.00030 -0.00375 0.00141 -0.00234 2.05132 A47 2.10354 0.00053 0.00429 -0.00053 0.00376 2.10730 A48 2.06085 -0.00313 -0.00583 -0.00077 -0.00640 2.05445 A49 2.06825 -0.00152 -0.00313 -0.00273 -0.00566 2.06259 A50 2.15096 0.00553 0.01122 0.00349 0.01491 2.16587 D1 -3.14063 -0.00001 0.00009 -0.00001 0.00008 -3.14055 D2 -1.06750 -0.00010 -0.00021 -0.00021 -0.00042 -1.06792 D3 1.06914 0.00011 0.00048 0.00021 0.00069 1.06984 D4 -3.12626 0.00003 0.00085 0.00003 0.00088 -3.12538 D5 -0.00001 -0.00000 0.00012 -0.00009 0.00004 0.00003 D6 -3.13516 -0.00003 -0.00060 -0.00020 -0.00080 -3.13596 D7 0.01868 -0.00000 0.00004 -0.00003 0.00001 0.01869 D8 0.02096 -0.00001 0.00007 -0.00010 -0.00003 0.02093 D9 -3.10838 0.00001 0.00071 0.00007 0.00078 -3.10760 D10 -3.12920 0.00003 0.00062 0.00009 0.00071 -3.12848 D11 0.00155 0.00000 -0.00044 0.00016 -0.00027 0.00128 D12 -0.00346 -0.00000 -0.00015 -0.00002 -0.00017 -0.00363 D13 3.12729 -0.00003 -0.00120 0.00005 -0.00115 3.12614 D14 -0.00645 0.00003 0.00075 0.00025 0.00100 -0.00545 D15 -3.11338 0.00007 0.00241 -0.00001 0.00240 -3.11097 D16 3.12265 0.00000 0.00006 0.00009 0.00015 3.12280 D17 0.01573 0.00004 0.00172 -0.00017 0.00155 0.01727 D18 -0.02497 -0.00006 -0.00149 -0.00029 -0.00178 -0.02675 D19 -3.13317 0.00004 0.00117 -0.00025 0.00092 -3.13225 D20 3.08150 -0.00009 -0.00310 -0.00004 -0.00315 3.07835 D21 -0.02670 0.00001 -0.00044 -0.00001 -0.00045 -0.02715 D22 0.04296 0.00004 0.00140 0.00017 0.00157 0.04453 D23 -3.11447 0.00007 0.00250 0.00001 0.00251 -3.11195 D24 -3.12961 -0.00005 -0.00109 0.00016 -0.00093 -3.13054 D25 -0.00385 -0.00001 0.00001 0.00000 0.00001 -0.00384 D26 -0.47829 -0.00006 -0.00268 -0.00045 -0.00314 -0.48143 D27 2.69643 0.00003 -0.00004 -0.00043 -0.00047 2.69595 D28 -0.02904 -0.00002 -0.00061 -0.00002 -0.00063 -0.02967 D29 3.12321 0.00001 0.00042 -0.00009 0.00033 3.12354 D30 3.12857 -0.00005 -0.00168 0.00013 -0.00154 3.12703 D31 -0.00237 -0.00002 -0.00064 0.00006 -0.00058 -0.00295 D32 -3.12837 -0.00064 -0.01095 -0.00724 -0.01820 3.13661 D33 -0.03454 -0.00022 -0.00448 0.00293 -0.00154 -0.03607 D34 -2.94280 0.00028 -0.00978 0.00751 -0.00227 -2.94507 D35 0.28446 0.00012 -0.01936 0.00550 -0.01386 0.27060 D36 0.24432 -0.00015 -0.01600 -0.00223 -0.01823 0.22609 D37 -2.81160 -0.00031 -0.02558 -0.00424 -0.02982 -2.84142 D38 -3.04517 -0.00018 -0.00683 -0.00381 -0.01062 -3.05580 D39 0.13345 -0.00038 -0.01212 -0.00419 -0.01628 0.11717 D40 0.01333 -0.00008 0.00220 -0.00170 0.00050 0.01384 D41 -3.09123 -0.00028 -0.00309 -0.00207 -0.00516 -3.09639 D42 3.07276 0.00016 0.00708 0.00240 0.00951 3.08227 D43 -0.05064 0.00002 0.00206 0.00194 0.00402 -0.04662 D44 0.01026 0.00003 -0.00184 0.00077 -0.00106 0.00920 D45 -3.11314 -0.00011 -0.00686 0.00031 -0.00656 -3.11970 D46 -0.02786 0.00012 -0.00118 0.00155 0.00037 -0.02749 D47 -3.14054 -0.00019 -0.00893 0.00099 -0.00794 3.13471 D48 3.07860 0.00031 0.00392 0.00177 0.00571 3.08431 D49 -0.03407 0.00000 -0.00383 0.00121 -0.00261 -0.03668 D50 -2.50915 -0.00607 -0.07543 -0.01224 -0.08767 -2.59682 D51 0.55033 0.00575 0.03090 -0.01209 0.01881 0.56914 D52 0.66713 -0.00625 -0.08035 -0.01257 -0.09293 0.57420 D53 -2.55658 0.00557 0.02598 -0.01242 0.01356 -2.54302 D54 0.01842 -0.00010 -0.00029 -0.00040 -0.00069 0.01773 D55 -3.11955 -0.00014 -0.00170 -0.00092 -0.00261 -3.12216 D56 3.13059 0.00020 0.00749 0.00019 0.00768 3.13826 D57 -0.00738 0.00016 0.00608 -0.00033 0.00576 -0.00162 D58 0.00438 0.00005 0.00068 -0.00051 0.00017 0.00455 D59 3.13422 0.00007 0.00134 -0.00000 0.00134 3.13556 D60 -3.14087 0.00009 0.00210 0.00000 0.00210 -3.13877 D61 -0.01103 0.00011 0.00275 0.00052 0.00327 -0.00776 D62 -0.01919 -0.00001 0.00046 0.00031 0.00077 -0.01842 D63 3.10370 0.00013 0.00556 0.00080 0.00637 3.11007 D64 3.13411 -0.00003 -0.00020 -0.00021 -0.00040 3.13371 D65 -0.02618 0.00011 0.00491 0.00029 0.00520 -0.02098 Item Value Threshold Converged? Maximum Force 0.006252 0.000450 NO RMS Force 0.001205 0.000300 NO Maximum Displacement 0.083321 0.001800 NO RMS Displacement 0.024138 0.001200 NO Predicted change in Energy=-3.009006D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003815 0.003268 -0.001002 2 8 0 -0.003918 0.014637 1.423697 3 6 0 1.192587 0.006381 2.072466 4 6 0 1.128796 -0.002169 3.471488 5 6 0 2.285797 -0.004244 4.225748 6 6 0 3.547362 -0.004409 3.604352 7 6 0 3.595643 -0.035331 2.209421 8 6 0 2.437194 -0.012601 1.441157 9 1 0 2.516795 -0.020886 0.363483 10 1 0 4.564480 -0.063811 1.725988 11 7 0 4.772364 -0.017260 4.291789 12 6 0 4.871068 0.477753 5.463544 13 6 0 6.158215 0.455524 6.182209 14 6 0 6.303246 0.766876 7.544394 15 6 0 7.544448 0.833236 8.168806 16 6 0 8.688554 0.553279 7.440679 17 6 0 8.580385 0.230247 6.088613 18 6 0 7.339871 0.194045 5.474010 19 1 0 7.251873 -0.027319 4.419281 20 1 0 9.470691 0.015410 5.510483 21 1 0 9.656333 0.585249 7.924237 22 1 0 7.593955 1.083954 9.218757 23 7 0 5.134196 1.005053 8.405267 24 8 0 5.262005 1.794566 9.335079 25 8 0 4.101657 0.384149 8.166155 26 1 0 4.030576 0.955904 5.964014 27 1 0 2.209632 -0.039879 5.305355 28 1 0 0.156053 -0.019511 3.947359 29 1 0 -1.049693 0.013726 -0.298352 30 1 0 0.497432 0.887580 -0.403647 31 1 0 0.475656 -0.899299 -0.389472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424744 0.000000 3 C 2.393879 1.361100 0.000000 4 C 3.652537 2.340251 1.400502 0.000000 5 C 4.807057 3.618652 2.414921 1.381145 0.000000 6 C 5.060582 4.167398 2.809227 2.422213 1.406300 7 C 4.224164 3.684658 2.407317 2.771146 2.404629 8 C 2.835243 2.441327 1.395693 2.415421 2.788716 9 H 2.546941 2.734833 2.162151 3.403908 3.869203 10 H 4.884293 4.579061 3.390374 3.854153 3.383009 11 N 6.421866 5.571341 4.211978 3.734796 2.487478 12 C 7.338316 6.348254 5.025219 4.266522 2.906559 13 C 8.741124 7.798057 6.461360 5.731713 4.362883 14 C 9.863828 8.820947 7.525901 6.629850 5.267631 15 C 11.153963 10.156005 8.842804 7.995204 6.625896 16 C 11.455934 10.585522 9.236143 8.556456 7.186231 17 C 10.527271 9.772318 8.411844 7.901236 6.568645 18 C 9.161980 8.388591 7.028145 6.528862 5.209716 19 H 8.496167 7.849955 6.497971 6.196048 4.969900 20 H 10.960971 10.318432 8.963652 8.587492 7.298879 21 H 12.508660 11.657747 10.305984 9.637993 8.267474 22 H 11.995747 10.937736 9.654436 8.718316 7.368233 23 N 9.902933 8.724876 7.525822 6.434275 5.157561 24 O 10.867383 9.668922 8.514888 7.395496 6.180517 25 O 9.148903 7.902723 6.763020 5.570192 4.356031 26 H 7.263968 6.146348 4.909166 3.943464 2.643427 27 H 5.749663 4.468785 3.389408 2.129012 1.082876 28 H 3.951662 2.528958 2.142498 1.083044 2.147916 29 H 1.087376 2.014720 3.263227 4.354051 5.620791 30 H 1.093335 2.086281 2.718619 4.025786 5.042311 31 H 1.093357 2.086350 2.719446 4.017269 5.037657 6 7 8 9 10 6 C 0.000000 7 C 1.396108 0.000000 8 C 2.431451 1.390234 0.000000 9 H 3.400819 2.138132 1.080641 0.000000 10 H 2.136892 1.083127 2.146881 2.459934 0.000000 11 N 1.404765 2.391914 3.684989 4.529811 2.574630 12 C 2.332654 3.532602 4.726921 5.639314 3.789012 13 C 3.697761 4.752973 6.045057 6.880732 4.761051 14 C 4.869672 6.036272 7.266598 8.156179 6.129208 15 C 6.124752 7.201510 8.488860 9.323620 7.155055 16 C 6.438966 7.324634 8.682971 9.407815 7.074354 17 C 5.617645 6.321892 7.706920 8.343099 5.936873 18 C 4.232981 4.972866 6.351602 7.030344 4.670862 19 H 3.793157 4.272185 5.661323 6.234621 3.804897 20 H 6.222504 6.739123 8.125902 8.651566 6.196740 21 H 7.505240 8.353215 9.721302 10.416593 8.047766 22 H 7.005783 8.146784 9.396046 10.267137 8.163128 23 N 5.156146 6.468234 7.537126 8.519016 6.788211 24 O 6.246403 7.543228 8.576678 9.556232 7.863738 25 O 4.611754 5.992887 6.939269 7.972298 6.472297 26 H 2.593010 3.907516 4.892147 5.883162 4.391553 27 H 2.164299 3.392028 3.870989 4.951445 4.284594 28 H 3.408645 3.853759 3.388909 4.291536 4.936667 29 H 6.030285 5.279250 3.896789 3.627542 5.968492 30 H 5.114858 4.156778 2.824235 2.343422 4.688429 31 H 5.117307 4.151506 2.825786 2.346231 4.678856 11 12 13 14 15 11 N 0.000000 12 C 1.275849 0.000000 13 C 2.391191 1.474354 0.000000 14 C 3.679390 2.542570 1.404821 0.000000 15 C 4.841390 3.819918 2.451709 1.390998 0.000000 16 C 5.057427 4.299764 2.827706 2.397097 1.384747 17 C 4.217922 3.769749 2.434424 2.755473 2.400826 18 C 2.834500 2.485073 1.402223 2.385208 2.777111 19 H 2.482805 2.648361 2.130057 3.361096 3.858121 20 H 4.853922 4.623040 3.408433 3.838515 3.383184 21 H 6.116441 5.381944 3.910028 3.379417 2.140413 22 H 5.783516 4.677950 3.417147 2.137746 1.080604 23 N 4.254027 3.000169 2.508502 1.471227 2.427910 24 O 5.381193 4.107993 3.540736 2.312333 2.737497 25 O 3.952428 2.811559 2.858420 2.319496 3.471958 26 H 2.072109 1.088819 2.196551 2.774593 4.150115 27 H 2.755979 2.715917 4.074997 4.735169 6.117348 28 H 4.629143 4.977696 6.422317 7.165546 8.551969 29 H 7.413953 8.274670 9.702926 10.776901 12.092296 30 H 6.414117 7.329432 8.695092 9.843444 11.097312 31 H 6.415130 7.448068 8.792838 9.984146 11.234484 16 17 18 19 20 16 C 0.000000 17 C 1.394322 0.000000 18 C 2.411593 1.384891 0.000000 19 H 3.395584 2.148943 1.081295 0.000000 20 H 2.150976 1.083067 2.138606 2.472995 0.000000 21 H 1.082334 2.157129 3.394503 4.294343 2.487044 22 H 2.154373 3.391115 3.857411 4.938311 4.291295 23 N 3.710524 4.224149 3.756994 4.630165 5.307010 24 O 4.107405 4.898804 4.667660 5.607487 5.958688 25 O 4.646993 4.939522 4.215426 4.912457 6.001257 26 H 4.903000 4.608999 3.431031 3.705359 5.539411 27 H 6.847472 6.424403 5.138338 5.119519 7.264166 28 H 9.237692 8.695788 7.347347 7.111500 9.444949 29 H 12.450589 11.557621 10.185159 9.548494 12.017531 30 H 11.346351 10.388246 9.046923 8.349859 10.782254 31 H 11.439971 10.436862 9.093584 8.354733 10.796148 21 22 23 24 25 21 H 0.000000 22 H 2.485536 0.000000 23 N 4.566984 2.591989 0.000000 24 O 4.771063 2.440592 1.226465 0.000000 25 O 5.563577 3.714006 1.228345 2.168424 0.000000 26 H 5.969004 4.827776 2.679573 3.685628 2.276265 27 H 7.918502 6.750455 4.387985 5.377810 3.455971 28 H 10.316812 9.183009 6.760516 7.641279 5.790421 29 H 13.511350 12.900906 10.722695 11.653836 9.915719 30 H 12.382670 11.957836 9.955418 10.879640 9.310499 31 H 12.474232 12.121119 10.132916 11.168390 9.380505 26 27 28 29 30 26 H 0.000000 27 H 2.177441 0.000000 28 H 4.475517 2.462063 0.000000 29 H 8.118746 6.482870 4.413727 0.000000 30 H 7.282504 6.031957 4.457647 1.779973 0.000000 31 H 7.513056 6.014676 4.436697 1.780058 1.787069 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.549140 -0.243040 0.294289 2 8 0 5.516887 0.708087 0.049940 3 6 0 4.229854 0.268663 -0.005262 4 6 0 3.261567 1.245730 -0.268256 5 6 0 1.924620 0.906339 -0.338592 6 6 0 1.511774 -0.425302 -0.154286 7 6 0 2.491331 -1.394858 0.068311 8 6 0 3.837508 -1.060345 0.161361 9 1 0 4.563920 -1.837589 0.351105 10 1 0 2.181390 -2.426322 0.183122 11 7 0 0.177687 -0.860448 -0.219286 12 6 0 -0.783474 -0.070132 0.062425 13 6 0 -2.181799 -0.531218 -0.013788 14 6 0 -3.295607 0.322053 0.056083 15 6 0 -4.602429 -0.153832 0.081117 16 6 0 -4.831990 -1.517181 0.002986 17 6 0 -3.749640 -2.392445 -0.078036 18 6 0 -2.453160 -1.905563 -0.075171 19 1 0 -1.609174 -2.580674 -0.108505 20 1 0 -3.920212 -3.460541 -0.133806 21 1 0 -5.846726 -1.893688 0.003679 22 1 0 -5.419333 0.550922 0.141907 23 7 0 -3.141240 1.785111 0.067932 24 8 0 -3.974230 2.441521 0.683941 25 8 0 -2.205052 2.274680 -0.558732 26 1 0 -0.614945 0.953316 0.393602 27 1 0 1.198495 1.675146 -0.571617 28 1 0 3.583864 2.267459 -0.426938 29 1 0 7.478593 0.321311 0.297347 30 1 0 6.416588 -0.730386 1.263983 31 1 0 6.585403 -0.999108 -0.494683 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9763121 0.1490838 0.1306916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.6948514592 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.27D-07 NBFU= 584 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000524 0.000009 0.000926 Ang= 0.12 deg. B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000214 0.000200 -0.000576 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 19036083. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2421 561. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 228. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2322 495. Error on total polarization charges = 0.01256 SCF Done: E(RB3LYP) = -876.034530288 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054668 0.000000283 -0.000010965 2 8 -0.000083742 -0.000004557 -0.000053063 3 6 -0.000056207 -0.000007220 -0.000040137 4 6 0.000026009 -0.000008222 -0.000103659 5 6 0.000109749 0.000009777 -0.000101355 6 6 0.000008907 0.000090133 -0.000026755 7 6 -0.000007510 0.000003613 0.000047057 8 6 0.000032471 0.000004052 0.000191426 9 1 0.000011911 -0.000003626 -0.000015653 10 1 0.000002800 -0.000011638 0.000055742 11 7 0.000303968 -0.000020065 0.000063823 12 6 -0.000341674 -0.000203629 -0.000167619 13 6 0.000180810 0.000073376 -0.000437740 14 6 -0.000224952 0.000105598 0.000504094 15 6 -0.000024988 0.000012442 -0.000082603 16 6 -0.000051571 -0.000049885 -0.000142510 17 6 -0.000049005 0.000038293 0.000121663 18 6 -0.000191336 0.000049341 -0.000052173 19 1 -0.000019986 -0.000055395 -0.000068309 20 1 0.000021146 -0.000004312 -0.000026331 21 1 0.000044927 -0.000006092 0.000004153 22 1 -0.000080556 0.000038619 -0.000019964 23 7 0.000138856 -0.000319717 0.000358620 24 8 0.000065502 0.000072932 -0.000150121 25 8 -0.000082327 0.000038281 0.000289006 26 1 0.000170449 0.000159031 -0.000280970 27 1 0.000020369 -0.000007738 0.000020559 28 1 0.000014667 0.000002810 -0.000041479 29 1 -0.000034376 0.000000718 0.000087517 30 1 0.000022049 0.000038971 0.000035233 31 1 0.000018974 -0.000036176 0.000042515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504094 RMS 0.000130010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191254 RMS 0.000218363 Search for a local minimum. Step number 4 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 DE= -2.14D-05 DEPred=-3.01D-05 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 2.95D-02 DXNew= 2.5227D-01 8.8623D-02 Trust test= 7.12D-01 RLast= 2.95D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00763 0.00935 0.01415 0.01644 0.01707 Eigenvalues --- 0.01768 0.01982 0.02003 0.02081 0.02131 Eigenvalues --- 0.02156 0.02163 0.02170 0.02171 0.02183 Eigenvalues --- 0.02194 0.02199 0.02211 0.02215 0.02227 Eigenvalues --- 0.02238 0.02251 0.02254 0.02286 0.03378 Eigenvalues --- 0.10080 0.10670 0.11142 0.14308 0.15990 Eigenvalues --- 0.15998 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16040 0.16207 Eigenvalues --- 0.21988 0.22000 0.22348 0.22507 0.22956 Eigenvalues --- 0.23939 0.24498 0.24682 0.24974 0.24987 Eigenvalues --- 0.24997 0.25000 0.25030 0.29137 0.31476 Eigenvalues --- 0.34345 0.34431 0.34633 0.35080 0.35489 Eigenvalues --- 0.35609 0.35632 0.35638 0.35660 0.35729 Eigenvalues --- 0.35886 0.35905 0.35995 0.36807 0.40651 Eigenvalues --- 0.41943 0.42467 0.42575 0.44830 0.45133 Eigenvalues --- 0.45544 0.46188 0.46735 0.46961 0.47966 Eigenvalues --- 0.48167 0.48542 0.52527 0.53939 0.75175 Eigenvalues --- 0.89014 0.92474 RFO step: Lambda=-1.02686637D-05 EMin= 7.62704928D-03 Quartic linear search produced a step of -0.29244. Iteration 1 RMS(Cart)= 0.00641172 RMS(Int)= 0.00001041 Iteration 2 RMS(Cart)= 0.00001676 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69238 -0.00016 -0.00077 0.00096 0.00019 2.69257 R2 2.05484 0.00001 0.00008 -0.00012 -0.00003 2.05481 R3 2.06610 0.00003 0.00016 -0.00020 -0.00004 2.06607 R4 2.06615 0.00002 0.00015 -0.00020 -0.00005 2.06610 R5 2.57211 -0.00003 0.00017 -0.00030 -0.00013 2.57197 R6 2.64656 -0.00016 -0.00005 -0.00015 -0.00020 2.64636 R7 2.63748 0.00000 -0.00010 0.00018 0.00007 2.63755 R8 2.60999 -0.00002 -0.00007 0.00009 0.00001 2.61000 R9 2.04666 -0.00003 -0.00001 -0.00003 -0.00005 2.04661 R10 2.65752 -0.00015 0.00002 -0.00025 -0.00023 2.65729 R11 2.04634 0.00002 0.00003 -0.00001 0.00002 2.04636 R12 2.63826 -0.00018 -0.00001 -0.00026 -0.00027 2.63799 R13 2.65462 -0.00016 -0.00018 0.00006 -0.00013 2.65449 R14 2.62716 -0.00004 -0.00003 -0.00001 -0.00003 2.62713 R15 2.04681 -0.00002 -0.00002 -0.00001 -0.00003 2.04678 R16 2.04212 0.00002 0.00005 -0.00005 -0.00000 2.04211 R17 2.41100 -0.00020 0.00005 -0.00027 -0.00022 2.41078 R18 2.78613 -0.00009 0.00041 -0.00088 -0.00047 2.78565 R19 2.05757 -0.00019 -0.00027 0.00015 -0.00012 2.05745 R20 2.65473 0.00088 0.00042 0.00044 0.00086 2.65558 R21 2.64982 -0.00014 0.00018 -0.00048 -0.00030 2.64952 R22 2.62861 -0.00007 0.00012 -0.00030 -0.00018 2.62843 R23 2.78022 0.00016 0.00113 -0.00162 -0.00048 2.77973 R24 2.61679 0.00002 -0.00014 0.00025 0.00011 2.61690 R25 2.04205 -0.00001 -0.00002 0.00002 -0.00000 2.04205 R26 2.63489 -0.00019 -0.00010 -0.00011 -0.00021 2.63467 R27 2.04531 0.00004 0.00004 0.00001 0.00005 2.04537 R28 2.61706 -0.00012 -0.00019 0.00014 -0.00005 2.61702 R29 2.04670 0.00003 0.00004 -0.00001 0.00004 2.04673 R30 2.04335 0.00008 0.00000 0.00014 0.00014 2.04349 R31 2.31768 -0.00006 -0.00041 0.00062 0.00021 2.31789 R32 2.32124 -0.00001 -0.00025 0.00040 0.00015 2.32139 A1 1.84762 -0.00012 0.00033 -0.00108 -0.00075 1.84687 A2 1.94104 -0.00004 0.00028 -0.00057 -0.00030 1.94074 A3 1.94111 -0.00005 0.00027 -0.00060 -0.00034 1.94078 A4 1.90972 0.00007 -0.00025 0.00068 0.00043 1.91015 A5 1.90983 0.00007 -0.00024 0.00066 0.00041 1.91024 A6 1.91324 0.00006 -0.00038 0.00090 0.00053 1.91376 A7 2.06749 -0.00006 0.00011 -0.00034 -0.00023 2.06726 A8 2.02211 -0.00007 -0.00003 -0.00014 -0.00018 2.02193 A9 2.17535 0.00014 -0.00003 0.00042 0.00039 2.17574 A10 2.08562 -0.00008 0.00006 -0.00028 -0.00022 2.08540 A11 2.10295 0.00001 -0.00001 0.00005 0.00004 2.10299 A12 2.07137 -0.00004 -0.00023 0.00023 -0.00000 2.07136 A13 2.10880 0.00002 0.00025 -0.00029 -0.00004 2.10876 A14 2.10620 0.00003 -0.00002 0.00009 0.00007 2.10627 A15 2.07784 0.00001 0.00021 -0.00029 -0.00008 2.07776 A16 2.09859 -0.00004 -0.00019 0.00020 0.00000 2.09859 A17 2.06294 0.00002 0.00001 0.00002 0.00002 2.06297 A18 2.17251 -0.00006 -0.00016 0.00013 -0.00003 2.17248 A19 2.04720 0.00004 0.00015 -0.00016 -0.00001 2.04719 A20 2.12113 -0.00003 -0.00001 -0.00009 -0.00010 2.12103 A21 2.06857 -0.00004 -0.00021 0.00019 -0.00002 2.06855 A22 2.09339 0.00007 0.00023 -0.00010 0.00013 2.09352 A23 2.08671 0.00005 -0.00002 0.00020 0.00018 2.08689 A24 2.11399 -0.00002 0.00000 -0.00005 -0.00004 2.11395 A25 2.08242 -0.00004 0.00002 -0.00016 -0.00014 2.08228 A26 2.10988 -0.00019 0.00006 -0.00058 -0.00052 2.10936 A27 2.10524 -0.00060 -0.00040 -0.00104 -0.00144 2.10381 A28 2.13271 0.00020 -0.00008 0.00060 0.00052 2.13323 A29 2.04484 0.00039 0.00040 0.00038 0.00079 2.04562 A30 2.16450 0.00103 0.00128 0.00018 0.00146 2.16597 A31 2.08556 -0.00106 -0.00125 -0.00044 -0.00169 2.08386 A32 2.03092 0.00003 -0.00005 0.00026 0.00021 2.03112 A33 2.13882 -0.00041 -0.00048 -0.00009 -0.00056 2.13825 A34 2.11908 0.00119 0.00135 0.00046 0.00180 2.12089 A35 2.02489 -0.00078 -0.00087 -0.00037 -0.00124 2.02365 A36 2.08468 0.00021 0.00044 -0.00019 0.00025 2.08493 A37 2.08072 -0.00019 -0.00057 0.00031 -0.00026 2.08046 A38 2.11760 -0.00002 0.00013 -0.00014 -0.00001 2.11759 A39 2.08590 0.00006 -0.00008 0.00017 0.00009 2.08599 A40 2.09195 -0.00001 0.00006 -0.00004 0.00002 2.09197 A41 2.10533 -0.00005 0.00002 -0.00013 -0.00011 2.10523 A42 2.10121 0.00001 -0.00008 0.00001 -0.00007 2.10114 A43 2.09416 0.00001 0.00001 0.00009 0.00010 2.09426 A44 2.08777 -0.00002 0.00007 -0.00011 -0.00004 2.08773 A45 2.12449 0.00010 0.00024 -0.00018 0.00006 2.12455 A46 2.05132 -0.00006 -0.00053 0.00070 0.00017 2.05148 A47 2.10730 -0.00004 0.00030 -0.00053 -0.00023 2.10707 A48 2.05445 -0.00039 -0.00002 -0.00103 -0.00105 2.05340 A49 2.06259 0.00052 0.00064 -0.00001 0.00063 2.06322 A50 2.16587 -0.00013 -0.00071 0.00117 0.00046 2.16633 D1 -3.14055 -0.00000 0.00001 -0.00000 0.00000 -3.14055 D2 -1.06792 -0.00001 0.00006 -0.00015 -0.00010 -1.06802 D3 1.06984 0.00001 -0.00005 0.00018 0.00013 1.06997 D4 -3.12538 0.00000 0.00002 0.00007 0.00009 -3.12530 D5 0.00003 0.00000 0.00003 -0.00004 -0.00001 0.00002 D6 -3.13596 -0.00000 0.00004 -0.00018 -0.00014 -3.13610 D7 0.01869 -0.00000 0.00001 -0.00005 -0.00004 0.01866 D8 0.02093 -0.00000 0.00003 -0.00009 -0.00006 0.02088 D9 -3.10760 0.00000 0.00000 0.00004 0.00005 -3.10755 D10 -3.12848 0.00000 -0.00001 0.00012 0.00011 -3.12838 D11 0.00128 -0.00000 -0.00006 0.00005 -0.00001 0.00127 D12 -0.00363 0.00000 0.00000 0.00001 0.00001 -0.00361 D13 3.12614 -0.00001 -0.00005 -0.00006 -0.00011 3.12603 D14 -0.00545 0.00000 -0.00005 0.00015 0.00011 -0.00534 D15 -3.11097 0.00001 0.00008 0.00010 0.00018 -3.11079 D16 3.12280 -0.00000 -0.00002 0.00002 0.00000 3.12280 D17 0.01727 0.00001 0.00011 -0.00003 0.00008 0.01735 D18 -0.02675 -0.00000 0.00004 -0.00015 -0.00012 -0.02686 D19 -3.13225 0.00002 0.00011 0.00030 0.00041 -3.13184 D20 3.07835 -0.00001 -0.00009 -0.00011 -0.00020 3.07815 D21 -0.02715 0.00001 -0.00001 0.00034 0.00033 -0.02682 D22 0.04453 0.00000 -0.00000 0.00007 0.00007 0.04460 D23 -3.11195 0.00001 0.00008 0.00022 0.00030 -3.11166 D24 -3.13054 -0.00002 -0.00008 -0.00034 -0.00042 -3.13096 D25 -0.00384 -0.00001 -0.00000 -0.00019 -0.00019 -0.00403 D26 -0.48143 0.00002 0.00004 0.00052 0.00056 -0.48087 D27 2.69595 0.00004 0.00012 0.00096 0.00108 2.69704 D28 -0.02967 -0.00000 -0.00002 -0.00001 -0.00002 -0.02969 D29 3.12354 0.00001 0.00004 0.00006 0.00010 3.12364 D30 3.12703 -0.00001 -0.00009 -0.00016 -0.00025 3.12678 D31 -0.00295 -0.00001 -0.00004 -0.00009 -0.00013 -0.00308 D32 3.13661 0.00016 0.00176 0.00065 0.00241 3.13902 D33 -0.03607 -0.00009 -0.00101 -0.00131 -0.00232 -0.03839 D34 -2.94507 -0.00002 -0.00251 0.00680 0.00428 -2.94079 D35 0.27060 -0.00000 -0.00224 0.00688 0.00464 0.27524 D36 0.22609 0.00022 0.00013 0.00865 0.00878 0.23487 D37 -2.84142 0.00024 0.00040 0.00874 0.00914 -2.83228 D38 -3.05580 0.00016 0.00088 0.00167 0.00255 -3.05325 D39 0.11717 0.00016 0.00082 0.00168 0.00250 0.11966 D40 0.01384 0.00009 0.00057 0.00156 0.00213 0.01596 D41 -3.09639 0.00010 0.00050 0.00157 0.00207 -3.09431 D42 3.08227 -0.00003 -0.00048 -0.00111 -0.00158 3.08069 D43 -0.04662 -0.00002 -0.00050 -0.00070 -0.00120 -0.04783 D44 0.00920 -0.00006 -0.00029 -0.00103 -0.00131 0.00788 D45 -3.11970 -0.00005 -0.00031 -0.00062 -0.00093 -3.12063 D46 -0.02749 -0.00007 -0.00049 -0.00108 -0.00157 -0.02906 D47 3.13471 -0.00005 -0.00058 -0.00030 -0.00088 3.13383 D48 3.08431 -0.00004 -0.00039 -0.00107 -0.00147 3.08285 D49 -0.03668 -0.00002 -0.00048 -0.00030 -0.00078 -0.03745 D50 -2.59682 0.00013 0.00111 0.00594 0.00706 -2.58976 D51 0.56914 0.00012 0.00455 0.00050 0.00505 0.57419 D52 0.57420 0.00013 0.00105 0.00595 0.00700 0.58120 D53 -2.54302 0.00013 0.00448 0.00051 0.00499 -2.53803 D54 0.01773 0.00001 0.00011 0.00001 0.00012 0.01785 D55 -3.12216 0.00002 0.00021 0.00016 0.00037 -3.12178 D56 3.13826 -0.00001 0.00019 -0.00077 -0.00058 3.13768 D57 -0.00162 0.00000 0.00029 -0.00063 -0.00033 -0.00195 D58 0.00455 0.00003 0.00017 0.00049 0.00067 0.00521 D59 3.13556 0.00001 0.00004 0.00024 0.00028 3.13584 D60 -3.13877 0.00002 0.00007 0.00034 0.00041 -3.13835 D61 -0.00776 0.00000 -0.00006 0.00009 0.00002 -0.00773 D62 -0.01842 -0.00000 -0.00008 0.00004 -0.00004 -0.01846 D63 3.11007 -0.00001 -0.00005 -0.00037 -0.00043 3.10964 D64 3.13371 0.00001 0.00005 0.00030 0.00035 3.13406 D65 -0.02098 0.00001 0.00008 -0.00012 -0.00004 -0.02102 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.026911 0.001800 NO RMS Displacement 0.006412 0.001200 NO Predicted change in Energy=-9.982910D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000802 0.002278 -0.003391 2 8 0 -0.002570 0.018153 1.421364 3 6 0 1.193220 0.008433 2.071281 4 6 0 1.127819 0.004380 3.470141 5 6 0 2.283926 0.001117 4.225777 6 6 0 3.546151 -0.004659 3.606027 7 6 0 3.596112 -0.040033 2.211403 8 6 0 2.438653 -0.016203 1.441714 9 1 0 2.519640 -0.028148 0.364178 10 1 0 4.565467 -0.073121 1.729340 11 7 0 4.770167 -0.019577 4.295039 12 6 0 4.868141 0.477761 5.465743 13 6 0 6.155378 0.455439 6.183731 14 6 0 6.302692 0.763954 7.546785 15 6 0 7.545417 0.832525 8.167708 16 6 0 8.688348 0.556129 7.436271 17 6 0 8.577592 0.234494 6.084197 18 6 0 7.335693 0.196883 5.472538 19 1 0 7.245815 -0.023062 4.417593 20 1 0 9.466897 0.022191 5.503562 21 1 0 9.657304 0.589555 7.917430 22 1 0 7.596998 1.081564 9.217957 23 7 0 5.136752 0.996712 8.412905 24 8 0 5.265229 1.790214 9.339369 25 8 0 4.106185 0.369909 8.180362 26 1 0 4.029011 0.961235 5.963242 27 1 0 2.206301 -0.031141 5.305395 28 1 0 0.154511 -0.008645 3.944935 29 1 0 -1.046497 0.014878 -0.301238 30 1 0 0.503483 0.883976 -0.407918 31 1 0 0.476409 -0.903073 -0.388081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424844 0.000000 3 C 2.393740 1.361029 0.000000 4 C 3.652289 2.339970 1.400393 0.000000 5 C 4.806854 3.618437 2.414859 1.381151 0.000000 6 C 5.060516 4.167337 2.809253 2.422164 1.406179 7 C 4.224322 3.684841 2.407462 2.771076 2.404418 8 C 2.835421 2.441549 1.395732 2.415207 2.788414 9 H 2.547285 2.735201 2.162158 3.403708 3.868897 10 H 4.884553 4.579316 3.390520 3.854064 3.382771 11 N 6.421770 5.571216 4.211939 3.734665 2.487292 12 C 7.337855 6.347603 5.024707 4.265738 2.905662 13 C 8.739817 7.796902 6.460269 5.730914 4.362125 14 C 9.865057 8.822320 7.527195 6.631386 5.268918 15 C 11.153546 10.156203 8.842847 7.996156 6.626714 16 C 11.452365 10.583033 9.233636 8.555478 7.185537 17 C 10.521478 9.767701 8.407351 7.898440 6.566462 18 C 9.156846 8.384155 7.023819 6.525668 5.207023 19 H 8.488769 7.843352 6.491539 6.190984 4.965654 20 H 10.952820 10.311895 8.957370 8.583434 7.295770 21 H 12.504532 11.654979 10.303198 9.637060 8.266878 22 H 11.996862 10.939431 9.655826 8.720550 7.370072 23 N 9.910469 8.732231 7.532883 6.441054 5.163513 24 O 10.872671 9.673919 8.519454 7.399676 6.183677 25 O 9.163859 7.917680 6.777676 5.584841 4.369825 26 H 7.263588 6.145869 4.908859 3.943100 2.643092 27 H 5.749403 4.468472 3.389305 2.128977 1.082886 28 H 3.951395 2.528598 2.142379 1.083018 2.147877 29 H 1.087358 2.014237 3.262701 4.353282 5.620122 30 H 1.093315 2.086147 2.718224 4.025273 5.041879 31 H 1.093333 2.086185 2.719030 4.016676 5.037099 6 7 8 9 10 6 C 0.000000 7 C 1.395966 0.000000 8 C 2.431242 1.390216 0.000000 9 H 3.400568 2.138030 1.080641 0.000000 10 H 2.136736 1.083111 2.146929 2.459898 0.000000 11 N 1.404697 2.391728 3.684757 4.529527 2.574409 12 C 2.332151 3.532265 4.726439 5.638915 3.788904 13 C 3.696527 4.751287 6.043444 6.878928 4.759075 14 C 4.870201 6.036412 7.267141 8.156516 6.128728 15 C 6.124045 7.199717 8.487542 9.321709 7.152124 16 C 6.436415 7.320213 8.678765 9.402597 7.068463 17 C 5.613725 6.315777 7.700784 8.335849 5.929296 18 C 4.229079 4.967454 6.346176 7.024269 4.664610 19 H 3.787676 4.264727 5.653734 6.226309 3.796508 20 H 6.217443 6.731145 8.117654 8.641770 6.186910 21 H 7.502498 8.348244 9.716520 10.410544 8.041045 22 H 7.005926 8.145973 9.395934 10.266471 8.161058 23 N 5.161282 6.473564 7.543424 8.525351 6.792712 24 O 6.248841 7.546102 8.580538 9.560269 7.866017 25 O 4.623687 6.004722 6.952634 7.985506 6.482507 26 H 2.592791 3.907203 4.891711 5.882737 4.391310 27 H 2.164198 3.391819 3.870691 4.951143 4.284343 28 H 3.408534 3.853665 3.388729 4.291391 4.936552 29 H 6.029885 5.279223 3.896808 3.627941 5.968679 30 H 5.114612 4.156800 2.824241 2.343712 4.688669 31 H 5.116968 4.151470 2.825790 2.346525 4.678962 11 12 13 14 15 11 N 0.000000 12 C 1.275732 0.000000 13 C 2.389897 1.474105 0.000000 14 C 3.679185 2.543733 1.405275 0.000000 15 C 4.840005 3.820246 2.451645 1.390903 0.000000 16 C 5.054792 4.299198 2.827531 2.397240 1.384806 17 C 4.214513 3.768513 2.434305 2.755841 2.400842 18 C 2.831128 2.483496 1.402066 2.385615 2.777042 19 H 2.478682 2.646276 2.130084 3.361653 3.858128 20 H 4.849902 4.621422 3.408297 3.838901 3.383253 21 H 6.113662 5.381389 3.909883 3.379529 2.140501 22 H 5.782613 4.678713 3.417138 2.137504 1.080604 23 N 4.257234 3.004534 2.509938 1.470971 2.426673 24 O 5.381978 4.109159 3.540062 2.311471 2.736643 25 O 3.960846 2.821588 2.862350 2.319771 3.470229 26 H 2.072246 1.088756 2.196789 2.777797 4.152270 27 H 2.755787 2.714790 4.074733 4.736711 6.119225 28 H 4.628928 4.976721 6.421681 7.167312 8.553646 29 H 7.413537 8.273770 9.701336 10.777901 12.091839 30 H 6.413954 7.329061 8.693526 9.844924 11.096523 31 H 6.414712 7.447232 8.791186 9.984320 11.233196 16 17 18 19 20 16 C 0.000000 17 C 1.394209 0.000000 18 C 2.411427 1.384866 0.000000 19 H 3.395406 2.148845 1.081370 0.000000 20 H 2.150951 1.083085 2.138577 2.472769 0.000000 21 H 1.082362 2.156986 3.394343 4.294116 2.486948 22 H 2.154422 3.391098 3.857345 4.938322 4.291331 23 N 3.709685 4.224125 3.757768 4.631479 5.306988 24 O 4.106397 4.897771 4.666681 5.606654 5.957628 25 O 4.645920 4.940215 4.218053 4.916312 6.001950 26 H 4.903402 4.607860 3.429165 3.702120 5.537483 27 H 6.848537 6.424208 5.137178 5.117124 7.263496 28 H 9.237682 8.693897 7.344739 7.107053 9.441971 29 H 12.447056 11.551844 10.179918 9.541029 12.009464 30 H 11.341552 10.380781 9.040517 8.340702 10.771772 31 H 11.436157 10.431376 9.088814 8.348280 10.788719 21 22 23 24 25 21 H 0.000000 22 H 2.485620 0.000000 23 N 4.565814 2.590004 0.000000 24 O 4.770096 2.440097 1.226575 0.000000 25 O 5.561682 3.710638 1.228425 2.168859 0.000000 26 H 5.969479 4.830961 2.688717 3.689671 2.295919 27 H 7.919940 6.753212 4.393250 5.380272 3.469270 28 H 10.317055 9.186073 6.767291 7.645603 5.804986 29 H 13.507335 12.902050 10.729998 11.658945 9.930443 30 H 12.377016 11.958866 9.964276 10.886004 9.327501 31 H 12.469895 12.120955 10.138310 11.171834 9.392229 26 27 28 29 30 26 H 0.000000 27 H 2.177119 0.000000 28 H 4.475040 2.461950 0.000000 29 H 8.117886 6.482063 4.412818 0.000000 30 H 7.281964 6.031498 4.457116 1.780211 0.000000 31 H 7.512385 6.014022 4.436063 1.780286 1.787364 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.549929 -0.244195 0.292172 2 8 0 5.517711 0.708752 0.054262 3 6 0 4.230709 0.269717 -0.002971 4 6 0 3.262558 1.248489 -0.259466 5 6 0 1.925509 0.909812 -0.331412 6 6 0 1.512385 -0.422707 -0.155175 7 6 0 2.491632 -1.393832 0.060956 8 6 0 3.837900 -1.060187 0.155530 9 1 0 4.564127 -1.838861 0.340043 10 1 0 2.181417 -2.425903 0.169239 11 7 0 0.178255 -0.857090 -0.222865 12 6 0 -0.782224 -0.067652 0.063071 13 6 0 -2.179867 -0.529956 -0.013455 14 6 0 -3.296083 0.320982 0.055570 15 6 0 -4.601330 -0.158794 0.083075 16 6 0 -4.827241 -1.522903 0.006539 17 6 0 -3.742757 -2.395270 -0.075253 18 6 0 -2.447621 -1.904888 -0.073941 19 1 0 -1.601937 -2.577982 -0.107492 20 1 0 -3.910452 -3.463891 -0.130047 21 1 0 -5.840954 -1.902228 0.008826 22 1 0 -5.420109 0.543781 0.143868 23 7 0 -3.148004 1.784457 0.063974 24 8 0 -3.979558 2.437174 0.686040 25 8 0 -2.217894 2.277712 -0.568974 26 1 0 -0.613448 0.953179 0.401905 27 1 0 1.199527 1.680236 -0.559531 28 1 0 3.584965 2.271094 -0.411982 29 1 0 7.479088 0.320584 0.298138 30 1 0 6.417539 -0.737291 1.258953 31 1 0 6.585417 -0.995078 -0.501738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9756618 0.1490419 0.1306514 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.5771591923 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.06D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.25D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000269 -0.000009 -0.000330 Ang= -0.05 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18990768. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 560. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2084 364. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 560. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 2303 220. Error on total polarization charges = 0.01257 SCF Done: E(RB3LYP) = -876.034539727 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014194 0.000000192 0.000135279 2 8 -0.000019816 0.000001503 -0.000110453 3 6 -0.000000673 -0.000009064 -0.000005144 4 6 0.000050493 -0.000001981 -0.000005862 5 6 0.000013830 0.000010521 -0.000053236 6 6 -0.000003086 -0.000009354 -0.000041178 7 6 -0.000035870 0.000008650 -0.000020881 8 6 -0.000009928 0.000005508 0.000097937 9 1 0.000005355 -0.000002273 -0.000027281 10 1 0.000003539 -0.000005581 0.000035924 11 7 -0.000024701 0.000012880 0.000047341 12 6 -0.000056145 -0.000085134 -0.000024540 13 6 0.000199429 -0.000000271 -0.000001830 14 6 -0.000030158 -0.000003675 0.000152479 15 6 0.000081577 -0.000085489 -0.000090847 16 6 -0.000002385 -0.000036209 -0.000092524 17 6 0.000003854 0.000029262 0.000120969 18 6 -0.000022897 0.000060275 -0.000049846 19 1 -0.000042037 -0.000011106 0.000005915 20 1 0.000016945 -0.000003823 -0.000011133 21 1 0.000025941 0.000005564 0.000007036 22 1 -0.000051786 0.000029230 -0.000018753 23 7 -0.000179236 0.000088447 0.000010796 24 8 -0.000078191 -0.000143643 -0.000077512 25 8 0.000142988 0.000095044 0.000062511 26 1 -0.000002816 0.000063054 -0.000007362 27 1 0.000013410 -0.000015249 0.000012473 28 1 -0.000000792 0.000001028 -0.000032108 29 1 -0.000016091 0.000000439 -0.000005503 30 1 0.000017782 0.000019154 -0.000007694 31 1 0.000015663 -0.000017900 -0.000004975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199429 RMS 0.000057269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181429 RMS 0.000038667 Search for a local minimum. Step number 5 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -9.44D-06 DEPred=-9.98D-06 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 2.5227D-01 6.1321D-02 Trust test= 9.45D-01 RLast= 2.04D-02 DXMaxT set to 1.50D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00746 0.00837 0.01415 0.01646 0.01706 Eigenvalues --- 0.01773 0.01977 0.02002 0.02082 0.02131 Eigenvalues --- 0.02158 0.02163 0.02170 0.02182 0.02191 Eigenvalues --- 0.02194 0.02200 0.02210 0.02214 0.02237 Eigenvalues --- 0.02249 0.02251 0.02259 0.02338 0.03389 Eigenvalues --- 0.10087 0.10676 0.11250 0.14811 0.15990 Eigenvalues --- 0.15997 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.16027 0.16136 Eigenvalues --- 0.21999 0.22004 0.22267 0.22533 0.22942 Eigenvalues --- 0.23920 0.24490 0.24748 0.24975 0.24990 Eigenvalues --- 0.25000 0.25006 0.25032 0.28995 0.32682 Eigenvalues --- 0.34345 0.34476 0.34657 0.35079 0.35586 Eigenvalues --- 0.35628 0.35633 0.35640 0.35670 0.35732 Eigenvalues --- 0.35876 0.35895 0.36021 0.37734 0.40710 Eigenvalues --- 0.41907 0.42466 0.42495 0.44840 0.45101 Eigenvalues --- 0.45541 0.46183 0.46591 0.46791 0.47798 Eigenvalues --- 0.48088 0.48427 0.52528 0.54789 0.75003 Eigenvalues --- 0.90738 0.92507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.21895700D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17647 -0.17647 Iteration 1 RMS(Cart)= 0.00218107 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69257 -0.00012 0.00003 -0.00020 -0.00017 2.69239 R2 2.05481 0.00002 -0.00001 0.00004 0.00004 2.05485 R3 2.06607 0.00003 -0.00001 0.00006 0.00005 2.06612 R4 2.06610 0.00002 -0.00001 0.00005 0.00004 2.06614 R5 2.57197 0.00001 -0.00002 0.00002 -0.00000 2.57197 R6 2.64636 -0.00005 -0.00004 -0.00008 -0.00011 2.64625 R7 2.63755 -0.00003 0.00001 -0.00005 -0.00004 2.63751 R8 2.61000 -0.00002 0.00000 -0.00003 -0.00003 2.60997 R9 2.04661 -0.00001 -0.00001 -0.00003 -0.00004 2.04657 R10 2.65729 -0.00005 -0.00004 -0.00009 -0.00014 2.65716 R11 2.04636 0.00001 0.00000 0.00003 0.00003 2.04639 R12 2.63799 -0.00005 -0.00005 -0.00006 -0.00011 2.63788 R13 2.65449 0.00000 -0.00002 0.00004 0.00002 2.65451 R14 2.62713 -0.00002 -0.00001 -0.00003 -0.00004 2.62709 R15 2.04678 -0.00001 -0.00001 -0.00003 -0.00004 2.04675 R16 2.04211 0.00003 -0.00000 0.00007 0.00007 2.04218 R17 2.41078 -0.00002 -0.00004 -0.00000 -0.00004 2.41074 R18 2.78565 0.00007 -0.00008 0.00020 0.00012 2.78578 R19 2.05745 0.00003 -0.00002 0.00009 0.00007 2.05753 R20 2.65558 0.00001 0.00015 -0.00006 0.00009 2.65568 R21 2.64952 -0.00005 -0.00005 -0.00010 -0.00015 2.64937 R22 2.62843 0.00000 -0.00003 0.00002 -0.00001 2.62842 R23 2.77973 0.00009 -0.00009 0.00021 0.00012 2.77986 R24 2.61690 0.00004 0.00002 0.00008 0.00010 2.61700 R25 2.04205 -0.00001 -0.00000 -0.00004 -0.00004 2.04200 R26 2.63467 -0.00008 -0.00004 -0.00014 -0.00018 2.63450 R27 2.04537 0.00003 0.00001 0.00006 0.00007 2.04544 R28 2.61702 0.00002 -0.00001 0.00007 0.00006 2.61707 R29 2.04673 0.00002 0.00001 0.00005 0.00006 2.04679 R30 2.04349 0.00000 0.00003 -0.00001 0.00001 2.04351 R31 2.31789 -0.00016 0.00004 -0.00015 -0.00011 2.31778 R32 2.32139 -0.00018 0.00003 -0.00018 -0.00016 2.32123 A1 1.84687 0.00000 -0.00013 0.00008 -0.00005 1.84682 A2 1.94074 -0.00000 -0.00005 -0.00003 -0.00008 1.94066 A3 1.94078 -0.00001 -0.00006 -0.00005 -0.00011 1.94067 A4 1.91015 0.00000 0.00008 0.00002 0.00010 1.91025 A5 1.91024 0.00000 0.00007 0.00002 0.00009 1.91034 A6 1.91376 -0.00000 0.00009 -0.00004 0.00005 1.91382 A7 2.06726 -0.00001 -0.00004 -0.00003 -0.00007 2.06719 A8 2.02193 -0.00001 -0.00003 0.00001 -0.00002 2.02191 A9 2.17574 0.00004 0.00007 0.00010 0.00017 2.17590 A10 2.08540 -0.00003 -0.00004 -0.00010 -0.00014 2.08526 A11 2.10299 0.00002 0.00001 0.00007 0.00007 2.10306 A12 2.07136 -0.00004 -0.00000 -0.00019 -0.00019 2.07118 A13 2.10876 0.00002 -0.00001 0.00012 0.00011 2.10887 A14 2.10627 0.00001 0.00001 0.00002 0.00003 2.10630 A15 2.07776 0.00001 -0.00001 0.00006 0.00005 2.07780 A16 2.09859 -0.00002 0.00000 -0.00009 -0.00008 2.09850 A17 2.06297 -0.00001 0.00000 -0.00005 -0.00005 2.06292 A18 2.17248 -0.00002 -0.00000 -0.00007 -0.00007 2.17241 A19 2.04719 0.00003 -0.00000 0.00011 0.00011 2.04730 A20 2.12103 0.00000 -0.00002 0.00002 -0.00000 2.12102 A21 2.06855 -0.00003 -0.00000 -0.00018 -0.00019 2.06836 A22 2.09352 0.00003 0.00002 0.00017 0.00019 2.09371 A23 2.08689 0.00002 0.00003 0.00005 0.00009 2.08698 A24 2.11395 -0.00001 -0.00001 -0.00002 -0.00002 2.11393 A25 2.08228 -0.00001 -0.00002 -0.00004 -0.00006 2.08222 A26 2.10936 0.00004 -0.00009 0.00020 0.00011 2.10947 A27 2.10381 -0.00000 -0.00025 0.00014 -0.00011 2.10369 A28 2.13323 0.00001 0.00009 -0.00003 0.00006 2.13329 A29 2.04562 -0.00000 0.00014 -0.00013 0.00001 2.04564 A30 2.16597 -0.00007 0.00026 -0.00044 -0.00019 2.16578 A31 2.08386 -0.00001 -0.00030 0.00017 -0.00013 2.08374 A32 2.03112 0.00008 0.00004 0.00031 0.00034 2.03147 A33 2.13825 -0.00010 -0.00010 -0.00032 -0.00042 2.13783 A34 2.12089 -0.00007 0.00032 -0.00051 -0.00019 2.12070 A35 2.02365 0.00018 -0.00022 0.00083 0.00061 2.02426 A36 2.08493 0.00005 0.00004 0.00016 0.00020 2.08513 A37 2.08046 -0.00008 -0.00005 -0.00034 -0.00039 2.08007 A38 2.11759 0.00003 -0.00000 0.00020 0.00020 2.11779 A39 2.08599 0.00000 0.00002 -0.00000 0.00001 2.08600 A40 2.09197 0.00001 0.00000 0.00003 0.00003 2.09200 A41 2.10523 -0.00001 -0.00002 -0.00002 -0.00004 2.10519 A42 2.10114 -0.00000 -0.00001 -0.00002 -0.00003 2.10111 A43 2.09426 0.00000 0.00002 0.00001 0.00003 2.09429 A44 2.08773 0.00000 -0.00001 0.00001 0.00000 2.08773 A45 2.12455 -0.00002 0.00001 -0.00011 -0.00010 2.12445 A46 2.05148 -0.00003 0.00003 -0.00016 -0.00013 2.05135 A47 2.10707 0.00005 -0.00004 0.00028 0.00024 2.10732 A48 2.05340 0.00009 -0.00019 0.00050 0.00031 2.05371 A49 2.06322 -0.00002 0.00011 -0.00012 -0.00001 2.06321 A50 2.16633 -0.00008 0.00008 -0.00039 -0.00031 2.16602 D1 -3.14055 0.00000 0.00000 0.00006 0.00006 -3.14049 D2 -1.06802 0.00001 -0.00002 0.00012 0.00010 -1.06792 D3 1.06997 -0.00000 0.00002 0.00001 0.00003 1.07000 D4 -3.12530 0.00000 0.00002 0.00014 0.00015 -3.12514 D5 0.00002 0.00000 -0.00000 0.00014 0.00014 0.00016 D6 -3.13610 -0.00000 -0.00002 -0.00001 -0.00004 -3.13613 D7 0.01866 0.00000 -0.00001 0.00007 0.00006 0.01872 D8 0.02088 -0.00000 -0.00001 -0.00001 -0.00002 0.02085 D9 -3.10755 0.00000 0.00001 0.00006 0.00007 -3.10748 D10 -3.12838 0.00000 0.00002 -0.00002 0.00000 -3.12837 D11 0.00127 -0.00000 -0.00000 -0.00010 -0.00010 0.00117 D12 -0.00361 -0.00000 0.00000 -0.00001 -0.00001 -0.00362 D13 3.12603 -0.00000 -0.00002 -0.00009 -0.00011 3.12592 D14 -0.00534 0.00000 0.00002 0.00005 0.00007 -0.00527 D15 -3.11079 0.00001 0.00003 0.00032 0.00035 -3.11044 D16 3.12280 -0.00000 0.00000 -0.00003 -0.00003 3.12278 D17 0.01735 0.00001 0.00001 0.00024 0.00025 0.01761 D18 -0.02686 -0.00000 -0.00002 -0.00007 -0.00009 -0.02695 D19 -3.13184 0.00000 0.00007 0.00011 0.00018 -3.13166 D20 3.07815 -0.00001 -0.00003 -0.00033 -0.00036 3.07779 D21 -0.02682 -0.00000 0.00006 -0.00015 -0.00010 -0.02692 D22 0.04460 0.00000 0.00001 0.00004 0.00005 0.04465 D23 -3.11166 0.00001 0.00005 0.00020 0.00025 -3.11140 D24 -3.13096 -0.00000 -0.00007 -0.00013 -0.00020 -3.13116 D25 -0.00403 0.00000 -0.00003 0.00003 -0.00000 -0.00403 D26 -0.48087 -0.00001 0.00010 -0.00042 -0.00033 -0.48119 D27 2.69704 -0.00000 0.00019 -0.00025 -0.00006 2.69698 D28 -0.02969 -0.00000 -0.00000 0.00000 -0.00000 -0.02969 D29 3.12364 0.00000 0.00002 0.00008 0.00010 3.12373 D30 3.12678 -0.00000 -0.00004 -0.00016 -0.00020 3.12657 D31 -0.00308 -0.00000 -0.00002 -0.00008 -0.00011 -0.00319 D32 3.13902 -0.00001 0.00043 -0.00025 0.00017 3.13920 D33 -0.03839 -0.00003 -0.00041 -0.00068 -0.00109 -0.03948 D34 -2.94079 0.00003 0.00076 0.00256 0.00331 -2.93748 D35 0.27524 0.00002 0.00082 0.00195 0.00277 0.27801 D36 0.23487 0.00005 0.00155 0.00296 0.00451 0.23938 D37 -2.83228 0.00003 0.00161 0.00236 0.00397 -2.82831 D38 -3.05325 -0.00002 0.00045 -0.00125 -0.00080 -3.05405 D39 0.11966 -0.00002 0.00044 -0.00091 -0.00047 0.11919 D40 0.01596 -0.00001 0.00038 -0.00067 -0.00029 0.01567 D41 -3.09431 -0.00001 0.00037 -0.00033 0.00004 -3.09428 D42 3.08069 0.00001 -0.00028 0.00094 0.00066 3.08135 D43 -0.04783 0.00000 -0.00021 0.00032 0.00011 -0.04771 D44 0.00788 0.00001 -0.00023 0.00042 0.00018 0.00807 D45 -3.12063 -0.00001 -0.00016 -0.00020 -0.00037 -3.12099 D46 -0.02906 0.00001 -0.00028 0.00051 0.00023 -0.02883 D47 3.13383 -0.00001 -0.00016 -0.00026 -0.00042 3.13341 D48 3.08285 0.00000 -0.00026 0.00016 -0.00009 3.08275 D49 -0.03745 -0.00002 -0.00014 -0.00061 -0.00074 -0.03820 D50 -2.58976 -0.00004 0.00125 -0.00262 -0.00138 -2.59114 D51 0.57419 0.00001 0.00089 -0.00202 -0.00112 0.57307 D52 0.58120 -0.00003 0.00123 -0.00229 -0.00105 0.58015 D53 -2.53803 0.00002 0.00088 -0.00168 -0.00080 -2.53883 D54 0.01785 -0.00000 0.00002 -0.00006 -0.00004 0.01780 D55 -3.12178 -0.00001 0.00007 -0.00038 -0.00031 -3.12210 D56 3.13768 0.00002 -0.00010 0.00071 0.00061 3.13829 D57 -0.00195 0.00001 -0.00006 0.00040 0.00034 -0.00161 D58 0.00521 -0.00000 0.00012 -0.00017 -0.00005 0.00516 D59 3.13584 0.00000 0.00005 -0.00000 0.00005 3.13589 D60 -3.13835 0.00001 0.00007 0.00015 0.00022 -3.13813 D61 -0.00773 0.00001 0.00000 0.00032 0.00032 -0.00741 D62 -0.01846 -0.00000 -0.00001 -0.00001 -0.00002 -0.01848 D63 3.10964 0.00001 -0.00008 0.00062 0.00054 3.11019 D64 3.13406 -0.00000 0.00006 -0.00018 -0.00012 3.13394 D65 -0.02102 0.00001 -0.00001 0.00045 0.00044 -0.02058 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.009346 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-6.094999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000741 0.000953 -0.003245 2 8 0 -0.002566 0.018859 1.421396 3 6 0 1.193225 0.008990 2.071305 4 6 0 1.127816 0.006796 3.470109 5 6 0 2.283844 0.003510 4.225833 6 6 0 3.546068 -0.004061 3.606260 7 6 0 3.596086 -0.041293 2.211746 8 6 0 2.438712 -0.017502 1.441965 9 1 0 2.519822 -0.031012 0.364420 10 1 0 4.565512 -0.076007 1.729983 11 7 0 4.769952 -0.019350 4.295515 12 6 0 4.868376 0.479420 5.465549 13 6 0 6.155707 0.456746 6.183488 14 6 0 6.302623 0.763214 7.547097 15 6 0 7.545414 0.830585 8.168007 16 6 0 8.688443 0.555373 7.436177 17 6 0 8.577816 0.236028 6.083647 18 6 0 7.335926 0.199425 5.471842 19 1 0 7.245811 -0.019218 4.416640 20 1 0 9.467177 0.024621 5.502714 21 1 0 9.657428 0.588202 7.917404 22 1 0 7.596748 1.078422 9.218530 23 7 0 5.136197 0.994367 8.413102 24 8 0 5.264142 1.785269 9.341783 25 8 0 4.105590 0.368588 8.178420 26 1 0 4.030021 0.965385 5.962011 27 1 0 2.206160 -0.027621 5.305497 28 1 0 0.154424 -0.004870 3.944723 29 1 0 -1.046441 0.014127 -0.301118 30 1 0 0.504475 0.881619 -0.408929 31 1 0 0.475676 -0.905445 -0.386515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424754 0.000000 3 C 2.393611 1.361028 0.000000 4 C 3.652103 2.339900 1.400334 0.000000 5 C 4.806707 3.618394 2.414844 1.381134 0.000000 6 C 5.060475 4.167369 2.809293 2.422106 1.406107 7 C 4.224350 3.684911 2.407486 2.770947 2.404273 8 C 2.835472 2.441635 1.395710 2.415038 2.788252 9 H 2.547438 2.735348 2.162155 3.403588 3.868771 10 H 4.884738 4.579472 3.390581 3.853913 3.382543 11 N 6.421780 5.571261 4.211993 3.734586 2.487189 12 C 7.337911 6.347705 5.024831 4.265788 2.905716 13 C 8.739867 7.797025 6.460400 5.731019 4.362243 14 C 9.865146 8.822341 7.527224 6.631187 5.268637 15 C 11.153569 10.156164 8.842799 7.995902 6.626379 16 C 11.452262 10.582962 9.233562 8.555333 7.185384 17 C 10.521272 9.767636 8.407296 7.898458 6.566553 18 C 9.156563 8.384043 7.023723 6.525693 5.207154 19 H 8.488127 7.842953 6.491162 6.190837 4.965686 20 H 10.952516 10.311800 8.957292 8.583516 7.295967 21 H 12.504470 11.654946 10.303159 9.636947 8.266758 22 H 11.996829 10.939267 9.655652 8.720081 7.369491 23 N 9.910091 8.731693 7.532356 6.440155 5.162454 24 O 10.873468 9.674241 8.519822 7.399237 6.183023 25 O 9.161700 7.915594 6.775547 5.582672 4.367492 26 H 7.263708 6.146126 4.909144 3.943510 2.643606 27 H 5.749258 4.468431 3.389303 2.129005 1.082903 28 H 3.951020 2.528318 2.142194 1.082999 2.147912 29 H 1.087378 2.014138 3.262595 4.353114 5.619982 30 H 1.093342 2.086033 2.717981 4.025022 5.041652 31 H 1.093356 2.086048 2.718813 4.016343 5.036807 6 7 8 9 10 6 C 0.000000 7 C 1.395907 0.000000 8 C 2.431171 1.390196 0.000000 9 H 3.400505 2.138004 1.080677 0.000000 10 H 2.136552 1.083092 2.147011 2.460007 0.000000 11 N 1.404706 2.391764 3.684757 4.529540 2.574288 12 C 2.332211 3.532293 4.726460 5.638950 3.788756 13 C 3.696575 4.751256 6.043427 6.878889 4.758808 14 C 4.870062 6.036435 7.267185 8.156668 6.128675 15 C 6.123801 7.199611 8.487479 9.321743 7.151914 16 C 6.436245 7.320026 8.678589 9.402418 7.068087 17 C 5.613696 6.315549 7.700526 8.335476 5.928772 18 C 4.229045 4.967149 6.345839 7.023796 4.663964 19 H 3.787485 4.264099 5.653043 6.225399 3.795438 20 H 6.217466 6.730863 8.117313 8.641232 6.186270 21 H 7.502363 8.348093 9.716380 10.410399 8.040706 22 H 7.005523 8.145801 9.395816 10.266513 8.160848 23 N 5.160533 6.473125 7.543014 8.525145 6.792309 24 O 6.248976 7.546930 8.581384 9.561548 7.867142 25 O 4.621318 6.002399 6.950351 7.983291 6.480087 26 H 2.592990 3.907197 4.891743 5.882732 4.391049 27 H 2.164096 3.391662 3.870538 4.951024 4.284061 28 H 3.408491 3.853514 3.388500 4.291196 4.936378 29 H 6.029849 5.279263 3.896875 3.628115 5.968879 30 H 5.114437 4.156653 2.824093 2.343628 4.688712 31 H 5.116840 4.151467 2.825826 2.346715 4.679133 11 12 13 14 15 11 N 0.000000 12 C 1.275710 0.000000 13 C 2.389859 1.474169 0.000000 14 C 3.678896 2.543708 1.405325 0.000000 15 C 4.839604 3.820096 2.451399 1.390898 0.000000 16 C 5.054566 4.299076 2.827314 2.397423 1.384858 17 C 4.214554 3.768452 2.434193 2.756105 2.400814 18 C 2.831224 2.483393 1.401988 2.385846 2.776969 19 H 2.478820 2.645950 2.129934 3.361781 3.858067 20 H 4.850070 4.621384 3.408227 3.839195 3.383273 21 H 6.113478 5.381305 3.909705 3.379715 2.140597 22 H 5.782037 4.678428 3.416806 2.137242 1.080582 23 N 4.256322 3.004159 2.509904 1.471036 2.427185 24 O 5.381978 4.109387 3.540436 2.311695 2.737403 25 O 3.958386 2.820248 2.861906 2.319753 3.470726 26 H 2.072295 1.088796 2.196886 2.778145 4.152418 27 H 2.755569 2.714793 4.074850 4.736159 6.118669 28 H 4.628862 4.976825 6.421882 7.167106 8.553412 29 H 7.413541 8.273814 9.701390 10.777958 12.091843 30 H 6.413879 7.329044 8.693498 9.845349 11.096903 31 H 6.414622 7.447168 8.791090 9.983984 11.232757 16 17 18 19 20 16 C 0.000000 17 C 1.394115 0.000000 18 C 2.411352 1.384896 0.000000 19 H 3.395430 2.149023 1.081377 0.000000 20 H 2.150908 1.083115 2.138630 2.473043 0.000000 21 H 1.082400 2.156908 3.394303 4.294206 2.486874 22 H 2.154567 3.391108 3.857245 4.938231 4.291421 23 N 3.710195 4.224474 3.757893 4.631365 5.307368 24 O 4.107288 4.898574 4.667294 5.607158 5.958509 25 O 4.646327 4.940289 4.217731 4.915524 6.002027 26 H 4.903281 4.607515 3.428698 3.701206 5.537026 27 H 6.848333 6.424409 5.137481 5.117443 7.263882 28 H 9.237619 8.694054 7.344917 7.107087 9.442223 29 H 12.446954 11.551658 10.179660 9.540430 12.009194 30 H 11.341493 10.380230 9.039777 8.339259 10.770887 31 H 11.435822 10.431233 9.088680 8.348079 10.788657 21 22 23 24 25 21 H 0.000000 22 H 2.485890 0.000000 23 N 4.566423 2.590384 0.000000 24 O 4.771036 2.440466 1.226516 0.000000 25 O 5.562308 3.711317 1.228343 2.168557 0.000000 26 H 5.969383 4.831070 2.689296 3.690273 2.296594 27 H 7.919766 6.752303 4.391672 5.378608 3.466771 28 H 10.317025 9.185573 6.766310 7.644741 5.803049 29 H 13.507275 12.901982 10.729563 11.659586 9.928325 30 H 12.377013 11.959391 9.964627 10.887947 9.325974 31 H 12.469587 12.120325 10.137209 11.171800 9.389225 26 27 28 29 30 26 H 0.000000 27 H 2.177967 0.000000 28 H 4.475612 2.462082 0.000000 29 H 8.118014 6.481920 4.412438 0.000000 30 H 7.281852 6.031344 4.456757 1.780311 0.000000 31 H 7.512467 6.013663 4.435522 1.780379 1.787437 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.549894 -0.244683 0.290156 2 8 0 5.517602 0.708692 0.054841 3 6 0 4.230605 0.269677 -0.002601 4 6 0 3.262317 1.248862 -0.256675 5 6 0 1.925245 0.910355 -0.328672 6 6 0 1.512156 -0.422414 -0.154830 7 6 0 2.491462 -1.393932 0.058875 8 6 0 3.837759 -1.060485 0.153439 9 1 0 4.564058 -1.839612 0.335961 10 1 0 2.181124 -2.426165 0.165047 11 7 0 0.177958 -0.856542 -0.222991 12 6 0 -0.782427 -0.067769 0.064991 13 6 0 -2.180084 -0.530169 -0.011930 14 6 0 -3.296220 0.321084 0.055505 15 6 0 -4.601398 -0.158934 0.081754 16 6 0 -4.827232 -1.523142 0.005821 17 6 0 -3.742741 -2.395516 -0.074180 18 6 0 -2.447588 -1.905098 -0.071764 19 1 0 -1.601691 -2.577979 -0.104428 20 1 0 -3.910365 -3.464200 -0.128537 21 1 0 -5.840966 -1.902524 0.007446 22 1 0 -5.420076 0.543793 0.141739 23 7 0 -3.147551 1.784569 0.063017 24 8 0 -3.980026 2.438440 0.682517 25 8 0 -2.216023 2.276883 -0.568416 26 1 0 -0.613600 0.952045 0.406975 27 1 0 1.199155 1.681159 -0.555238 28 1 0 3.584788 2.271696 -0.407370 29 1 0 7.479035 0.320156 0.296858 30 1 0 6.417904 -0.739861 1.255958 31 1 0 6.584887 -0.993827 -0.505448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9757773 0.1490579 0.1306541 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.6090111370 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.25D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000005 0.000005 0.000015 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= 18930432. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1719 1325. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1986 1665. Error on total polarization charges = 0.01256 SCF Done: E(RB3LYP) = -876.034540570 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011328 0.000000285 0.000102167 2 8 -0.000005927 0.000002926 -0.000068632 3 6 0.000016569 -0.000001516 0.000014593 4 6 0.000017925 -0.000004266 0.000012462 5 6 -0.000012079 0.000002539 0.000008936 6 6 0.000010858 -0.000005267 -0.000012819 7 6 -0.000011639 0.000004897 -0.000024251 8 6 -0.000006894 0.000002310 0.000008422 9 1 0.000003586 -0.000000476 -0.000007731 10 1 0.000004551 0.000000705 0.000005437 11 7 -0.000025813 -0.000025626 0.000057976 12 6 -0.000027066 0.000019586 -0.000088473 13 6 0.000077673 -0.000021534 0.000039856 14 6 0.000028337 -0.000027664 0.000027159 15 6 0.000015491 -0.000010331 -0.000033455 16 6 -0.000006921 -0.000000327 -0.000021894 17 6 0.000011886 0.000005024 0.000045607 18 6 -0.000021674 0.000024699 -0.000024827 19 1 -0.000019414 0.000004485 0.000006738 20 1 0.000002246 0.000003800 -0.000000702 21 1 -0.000003967 -0.000000494 0.000006277 22 1 -0.000016089 0.000008064 0.000012125 23 7 -0.000121188 0.000044578 0.000056742 24 8 0.000028498 -0.000058785 -0.000047742 25 8 0.000067010 0.000018184 -0.000014503 26 1 -0.000007130 0.000016361 -0.000001501 27 1 0.000008777 -0.000002476 0.000003400 28 1 -0.000006846 -0.000000239 -0.000007502 29 1 0.000001120 0.000000346 -0.000017999 30 1 0.000004367 0.000002567 -0.000017860 31 1 0.000005082 -0.000002354 -0.000018007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121188 RMS 0.000029658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070555 RMS 0.000015930 Search for a local minimum. Step number 6 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 DE= -8.44D-07 DEPred=-6.09D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 8.19D-03 DXMaxT set to 1.50D-01 ITU= 0 1 1 -1 0 0 Eigenvalues --- 0.00295 0.00825 0.01415 0.01644 0.01707 Eigenvalues --- 0.01783 0.02002 0.02078 0.02107 0.02131 Eigenvalues --- 0.02161 0.02169 0.02171 0.02184 0.02192 Eigenvalues --- 0.02198 0.02202 0.02211 0.02223 0.02237 Eigenvalues --- 0.02250 0.02251 0.02279 0.02516 0.03376 Eigenvalues --- 0.10083 0.10676 0.11174 0.14075 0.15983 Eigenvalues --- 0.15991 0.15998 0.15999 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16018 0.16040 0.16555 Eigenvalues --- 0.21981 0.21999 0.22393 0.22671 0.22974 Eigenvalues --- 0.23907 0.24457 0.24749 0.24878 0.24983 Eigenvalues --- 0.24999 0.25025 0.26726 0.30004 0.33846 Eigenvalues --- 0.34345 0.34609 0.35027 0.35075 0.35462 Eigenvalues --- 0.35611 0.35635 0.35639 0.35661 0.35760 Eigenvalues --- 0.35877 0.36025 0.36335 0.38339 0.40670 Eigenvalues --- 0.41946 0.42464 0.42695 0.44846 0.45366 Eigenvalues --- 0.45710 0.46238 0.46690 0.47056 0.48146 Eigenvalues --- 0.48302 0.48821 0.52577 0.54828 0.75044 Eigenvalues --- 0.89269 0.92544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.59328904D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.92234 -0.07766 Iteration 1 RMS(Cart)= 0.00701211 RMS(Int)= 0.00001250 Iteration 2 RMS(Cart)= 0.00002444 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69239 -0.00005 -0.00033 0.00025 -0.00008 2.69232 R2 2.05485 0.00000 0.00007 -0.00004 0.00003 2.05487 R3 2.06612 0.00001 0.00010 -0.00006 0.00004 2.06615 R4 2.06614 0.00001 0.00008 -0.00005 0.00003 2.06618 R5 2.57197 0.00002 -0.00002 0.00000 -0.00001 2.57196 R6 2.64625 0.00001 -0.00024 0.00016 -0.00008 2.64616 R7 2.63751 -0.00000 -0.00007 0.00006 -0.00001 2.63750 R8 2.60997 -0.00001 -0.00006 0.00004 -0.00002 2.60994 R9 2.04657 0.00000 -0.00008 0.00006 -0.00002 2.04655 R10 2.65716 0.00000 -0.00029 0.00013 -0.00016 2.65700 R11 2.04639 0.00000 0.00007 -0.00002 0.00004 2.04643 R12 2.63788 0.00001 -0.00024 0.00016 -0.00008 2.63780 R13 2.65451 -0.00000 0.00002 0.00004 0.00006 2.65457 R14 2.62709 -0.00001 -0.00008 0.00002 -0.00005 2.62703 R15 2.04675 0.00000 -0.00008 0.00005 -0.00003 2.04672 R16 2.04218 0.00001 0.00014 -0.00005 0.00009 2.04228 R17 2.41074 -0.00003 -0.00010 -0.00004 -0.00014 2.41060 R18 2.78578 0.00006 0.00020 0.00010 0.00031 2.78608 R19 2.05753 0.00001 0.00014 0.00000 0.00014 2.05767 R20 2.65568 -0.00001 0.00025 -0.00005 0.00020 2.65588 R21 2.64937 -0.00003 -0.00032 -0.00003 -0.00035 2.64903 R22 2.62842 -0.00002 -0.00003 -0.00008 -0.00012 2.62830 R23 2.77986 0.00002 0.00021 -0.00036 -0.00015 2.77970 R24 2.61700 -0.00001 0.00020 -0.00011 0.00010 2.61710 R25 2.04200 0.00001 -0.00008 0.00010 0.00002 2.04202 R26 2.63450 -0.00002 -0.00037 0.00011 -0.00026 2.63423 R27 2.04544 -0.00000 0.00015 -0.00009 0.00006 2.04550 R28 2.61707 0.00003 0.00011 0.00009 0.00020 2.61727 R29 2.04679 0.00000 0.00012 -0.00006 0.00006 2.04685 R30 2.04351 -0.00001 0.00004 -0.00003 0.00000 2.04351 R31 2.31778 -0.00007 -0.00021 0.00011 -0.00010 2.31768 R32 2.32123 -0.00006 -0.00030 0.00011 -0.00019 2.32104 A1 1.84682 0.00002 -0.00016 0.00016 0.00000 1.84682 A2 1.94066 0.00001 -0.00018 0.00012 -0.00006 1.94060 A3 1.94067 0.00001 -0.00025 0.00014 -0.00010 1.94056 A4 1.91025 -0.00001 0.00023 -0.00016 0.00007 1.91032 A5 1.91034 -0.00001 0.00022 -0.00015 0.00007 1.91041 A6 1.91382 -0.00002 0.00015 -0.00012 0.00002 1.91384 A7 2.06719 0.00001 -0.00016 0.00007 -0.00009 2.06710 A8 2.02191 0.00001 -0.00006 0.00008 0.00002 2.02193 A9 2.17590 -0.00001 0.00036 -0.00023 0.00013 2.17603 A10 2.08526 0.00001 -0.00030 0.00015 -0.00015 2.08511 A11 2.10306 0.00000 0.00015 -0.00006 0.00009 2.10315 A12 2.07118 -0.00001 -0.00037 0.00016 -0.00021 2.07097 A13 2.10887 0.00001 0.00022 -0.00011 0.00011 2.10898 A14 2.10630 -0.00001 0.00006 -0.00008 -0.00001 2.10629 A15 2.07780 0.00001 0.00009 0.00001 0.00010 2.07791 A16 2.09850 -0.00001 -0.00017 0.00007 -0.00010 2.09840 A17 2.06292 0.00001 -0.00009 0.00010 0.00001 2.06293 A18 2.17241 -0.00003 -0.00015 -0.00010 -0.00025 2.17216 A19 2.04730 0.00002 0.00022 0.00002 0.00023 2.04753 A20 2.12102 -0.00000 -0.00001 -0.00002 -0.00003 2.12100 A21 2.06836 -0.00000 -0.00037 0.00020 -0.00017 2.06819 A22 2.09371 0.00001 0.00039 -0.00018 0.00021 2.09392 A23 2.08698 -0.00000 0.00019 -0.00009 0.00009 2.08707 A24 2.11393 0.00000 -0.00005 0.00005 0.00000 2.11393 A25 2.08222 -0.00000 -0.00014 0.00004 -0.00009 2.08212 A26 2.10947 -0.00001 0.00017 -0.00022 -0.00005 2.10942 A27 2.10369 0.00002 -0.00034 0.00026 -0.00008 2.10362 A28 2.13329 -0.00001 0.00017 -0.00012 0.00004 2.13333 A29 2.04564 -0.00001 0.00009 -0.00003 0.00005 2.04569 A30 2.16578 -0.00001 -0.00026 0.00009 -0.00017 2.16561 A31 2.08374 -0.00000 -0.00039 0.00016 -0.00023 2.08351 A32 2.03147 0.00001 0.00071 -0.00028 0.00042 2.03189 A33 2.13783 -0.00000 -0.00089 0.00045 -0.00044 2.13739 A34 2.12070 -0.00002 -0.00024 0.00004 -0.00021 2.12049 A35 2.02426 0.00002 0.00112 -0.00048 0.00063 2.02489 A36 2.08513 0.00000 0.00043 -0.00025 0.00017 2.08531 A37 2.08007 -0.00002 -0.00080 0.00036 -0.00044 2.07964 A38 2.11779 0.00001 0.00039 -0.00012 0.00028 2.11806 A39 2.08600 -0.00000 0.00003 0.00001 0.00004 2.08604 A40 2.09200 -0.00001 0.00006 -0.00010 -0.00004 2.09196 A41 2.10519 0.00001 -0.00009 0.00010 0.00000 2.10519 A42 2.10111 0.00000 -0.00006 0.00007 0.00000 2.10112 A43 2.09429 -0.00000 0.00006 -0.00004 0.00002 2.09431 A44 2.08773 -0.00000 0.00000 -0.00003 -0.00002 2.08771 A45 2.12445 -0.00001 -0.00020 0.00000 -0.00020 2.12425 A46 2.05135 -0.00001 -0.00026 0.00012 -0.00013 2.05122 A47 2.10732 0.00003 0.00047 -0.00013 0.00034 2.10765 A48 2.05371 -0.00002 0.00054 -0.00047 0.00007 2.05378 A49 2.06321 -0.00003 0.00003 -0.00010 -0.00007 2.06315 A50 2.16602 0.00005 -0.00058 0.00057 -0.00001 2.16602 D1 -3.14049 0.00000 0.00011 -0.00003 0.00009 -3.14041 D2 -1.06792 0.00000 0.00019 -0.00005 0.00014 -1.06777 D3 1.07000 -0.00000 0.00008 -0.00002 0.00006 1.07006 D4 -3.12514 0.00000 0.00031 0.00006 0.00038 -3.12476 D5 0.00016 0.00000 0.00028 0.00009 0.00037 0.00052 D6 -3.13613 0.00000 -0.00008 0.00006 -0.00002 -3.13616 D7 0.01872 -0.00000 0.00011 -0.00007 0.00004 0.01876 D8 0.02085 0.00000 -0.00005 0.00004 -0.00001 0.02084 D9 -3.10748 -0.00000 0.00014 -0.00009 0.00005 -3.10743 D10 -3.12837 -0.00000 0.00001 -0.00004 -0.00003 -3.12840 D11 0.00117 -0.00000 -0.00020 0.00005 -0.00014 0.00102 D12 -0.00362 -0.00000 -0.00002 -0.00002 -0.00004 -0.00366 D13 3.12592 -0.00000 -0.00023 0.00008 -0.00015 3.12576 D14 -0.00527 -0.00000 0.00015 -0.00011 0.00005 -0.00522 D15 -3.11044 0.00000 0.00071 -0.00035 0.00036 -3.11008 D16 3.12278 -0.00000 -0.00005 0.00003 -0.00002 3.12276 D17 0.01761 0.00000 0.00051 -0.00021 0.00030 0.01790 D18 -0.02695 0.00000 -0.00018 0.00016 -0.00002 -0.02697 D19 -3.13166 -0.00000 0.00040 -0.00016 0.00023 -3.13143 D20 3.07779 -0.00000 -0.00074 0.00040 -0.00034 3.07745 D21 -0.02692 -0.00000 -0.00017 0.00008 -0.00009 -0.02700 D22 0.04465 -0.00000 0.00010 -0.00014 -0.00003 0.04462 D23 -3.11140 0.00000 0.00053 -0.00028 0.00025 -3.11115 D24 -3.13116 -0.00000 -0.00044 0.00016 -0.00028 -3.13144 D25 -0.00403 0.00000 -0.00002 0.00002 0.00000 -0.00403 D26 -0.48119 -0.00000 -0.00061 0.00018 -0.00043 -0.48162 D27 2.69698 -0.00000 -0.00003 -0.00014 -0.00017 2.69681 D28 -0.02969 0.00000 -0.00001 0.00007 0.00006 -0.02963 D29 3.12373 0.00000 0.00020 -0.00002 0.00018 3.12391 D30 3.12657 -0.00000 -0.00043 0.00021 -0.00022 3.12635 D31 -0.00319 0.00000 -0.00022 0.00011 -0.00011 -0.00330 D32 3.13920 -0.00002 0.00054 -0.00148 -0.00095 3.13825 D33 -0.03948 0.00001 -0.00235 0.00201 -0.00034 -0.03982 D34 -2.93748 0.00004 0.00696 0.00383 0.01078 -2.92670 D35 0.27801 0.00004 0.00590 0.00442 0.01033 0.28834 D36 0.23938 0.00002 0.00970 0.00050 0.01020 0.24959 D37 -2.82831 0.00002 0.00865 0.00110 0.00975 -2.81856 D38 -3.05405 -0.00000 -0.00140 0.00086 -0.00054 -3.05459 D39 0.11919 -0.00000 -0.00075 0.00066 -0.00009 0.11910 D40 0.01567 -0.00000 -0.00042 0.00030 -0.00012 0.01554 D41 -3.09428 -0.00000 0.00023 0.00009 0.00032 -3.09396 D42 3.08135 0.00000 0.00120 -0.00073 0.00047 3.08182 D43 -0.04771 0.00000 0.00013 -0.00004 0.00009 -0.04762 D44 0.00807 0.00000 0.00027 -0.00019 0.00007 0.00814 D45 -3.12099 0.00000 -0.00081 0.00050 -0.00031 -3.12130 D46 -0.02883 0.00000 0.00034 -0.00021 0.00013 -0.02870 D47 3.13341 -0.00000 -0.00091 0.00046 -0.00044 3.13297 D48 3.08275 0.00000 -0.00030 -0.00001 -0.00031 3.08244 D49 -0.03820 -0.00000 -0.00155 0.00066 -0.00088 -0.03908 D50 -2.59114 -0.00002 -0.00221 -0.00109 -0.00329 -2.59443 D51 0.57307 -0.00000 -0.00186 -0.00130 -0.00316 0.56991 D52 0.58015 -0.00002 -0.00156 -0.00129 -0.00285 0.57729 D53 -2.53883 -0.00000 -0.00121 -0.00150 -0.00272 -2.54155 D54 0.01780 -0.00000 -0.00008 0.00000 -0.00007 0.01773 D55 -3.12210 -0.00000 -0.00060 0.00033 -0.00026 -3.12236 D56 3.13829 0.00000 0.00118 -0.00067 0.00050 3.13879 D57 -0.00161 0.00000 0.00066 -0.00034 0.00031 -0.00130 D58 0.00516 -0.00000 -0.00005 0.00008 0.00003 0.00519 D59 3.13589 -0.00000 0.00012 -0.00016 -0.00004 3.13584 D60 -3.13813 -0.00000 0.00047 -0.00025 0.00022 -3.13791 D61 -0.00741 -0.00000 0.00064 -0.00049 0.00015 -0.00726 D62 -0.01848 -0.00000 -0.00004 0.00001 -0.00003 -0.01851 D63 3.11019 -0.00000 0.00106 -0.00070 0.00036 3.11054 D64 3.13394 0.00000 -0.00021 0.00026 0.00004 3.13398 D65 -0.02058 0.00000 0.00089 -0.00045 0.00043 -0.02015 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.029216 0.001800 NO RMS Displacement 0.007013 0.001200 NO Predicted change in Energy=-7.961350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001175 -0.003033 -0.002633 2 8 0 -0.002801 0.021599 1.421867 3 6 0 1.193070 0.010948 2.071604 4 6 0 1.127948 0.015083 3.470372 5 6 0 2.284039 0.011573 4.225979 6 6 0 3.546077 -0.002519 3.606337 7 6 0 3.595815 -0.045988 2.212037 8 6 0 2.438426 -0.022096 1.442333 9 1 0 2.519435 -0.040723 0.364808 10 1 0 4.565138 -0.085971 1.730509 11 7 0 4.769849 -0.018793 4.295831 12 6 0 4.869737 0.484907 5.463546 13 6 0 6.156770 0.460082 6.182284 14 6 0 6.302269 0.760170 7.547574 15 6 0 7.544665 0.825118 8.169394 16 6 0 8.688369 0.554089 7.436961 17 6 0 8.578865 0.241230 6.082968 18 6 0 7.337326 0.206876 5.470082 19 1 0 7.247680 -0.007028 4.413869 20 1 0 9.468762 0.033176 5.501590 21 1 0 9.657048 0.585345 7.918980 22 1 0 7.594918 1.068398 9.221043 23 7 0 5.134779 0.985970 8.413424 24 8 0 5.261920 1.769808 9.348117 25 8 0 4.104131 0.362801 8.172574 26 1 0 4.032977 0.976216 5.957600 27 1 0 2.206497 -0.014932 5.305799 28 1 0 0.154535 0.008413 3.945017 29 1 0 -1.046869 0.012187 -0.300486 30 1 0 0.506978 0.874045 -0.412455 31 1 0 0.472264 -0.912833 -0.381563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424714 0.000000 3 C 2.393507 1.361022 0.000000 4 C 3.651987 2.339874 1.400289 0.000000 5 C 4.806618 3.618395 2.414860 1.381123 0.000000 6 C 5.060401 4.167377 2.809311 2.422013 1.406022 7 C 4.224328 3.684966 2.407518 2.770831 2.404170 8 C 2.835480 2.441704 1.395703 2.414887 2.788128 9 H 2.547530 2.735495 2.162190 3.403510 3.868694 10 H 4.884862 4.579617 3.390660 3.853778 3.382351 11 N 6.421815 5.571310 4.212056 3.734431 2.486977 12 C 7.337778 6.347555 5.024718 4.265497 2.905417 13 C 8.740021 7.797061 6.460474 5.730754 4.361919 14 C 9.865167 8.821774 7.526719 6.629655 5.266836 15 C 11.153813 10.155738 8.842436 7.994449 6.624693 16 C 11.452778 10.583069 9.233719 8.554784 7.184718 17 C 10.521943 9.768270 8.407975 7.898922 6.567038 18 C 9.156870 8.384500 7.024238 6.526255 5.207845 19 H 8.488310 7.843620 6.491905 6.192076 4.967231 20 H 10.953424 10.312846 8.958369 8.584600 7.297116 21 H 12.505176 11.655170 10.303430 9.636434 8.266120 22 H 11.996866 10.938386 9.654861 8.717878 7.367020 23 N 9.908894 8.729641 7.530367 6.436698 5.158572 24 O 10.875645 9.674656 8.520374 7.397072 6.180248 25 O 9.155402 7.909195 6.769041 5.575776 4.360241 26 H 7.263449 6.145867 4.908949 3.943257 2.643451 27 H 5.749209 4.468475 3.389354 2.129076 1.082925 28 H 3.950736 2.528085 2.142017 1.082989 2.147961 29 H 1.087393 2.014116 3.262536 4.353069 5.619950 30 H 1.093362 2.085971 2.717758 4.024893 5.041515 31 H 1.093374 2.085955 2.718632 4.016012 5.036517 6 7 8 9 10 6 C 0.000000 7 C 1.395863 0.000000 8 C 2.431088 1.390167 0.000000 9 H 3.400436 2.137961 1.080726 0.000000 10 H 2.136393 1.083076 2.147097 2.460099 0.000000 11 N 1.404736 2.391922 3.684833 4.529656 2.574353 12 C 2.332142 3.532285 4.726360 5.638912 3.788699 13 C 3.696650 4.751574 6.043651 6.879247 4.759177 14 C 4.869460 6.036782 7.267406 8.157413 6.129586 15 C 6.123330 7.200162 8.487920 9.322777 7.153104 16 C 6.436355 7.320795 8.679248 9.403451 7.069251 17 C 5.614452 6.316438 7.701287 8.336279 5.929668 18 C 4.229771 4.967666 6.346212 7.024044 4.664246 19 H 3.788666 4.264470 5.653245 6.225137 3.795087 20 H 6.218638 6.731934 8.118266 8.642056 6.187146 21 H 7.502562 8.349032 9.717224 10.411676 8.042101 22 H 7.004634 8.146217 9.396112 10.267598 8.162122 23 N 5.158408 6.472291 7.542058 8.524925 6.792268 24 O 6.249264 7.549613 8.583965 9.565515 7.871300 25 O 4.614694 5.996123 6.943980 7.977174 6.474111 26 H 2.592958 3.907077 4.891509 5.882542 4.390869 27 H 2.163978 3.391538 3.870428 4.950958 4.283798 28 H 3.408428 3.853386 3.388291 4.291044 4.936230 29 H 6.029812 5.279268 3.896906 3.628214 5.969019 30 H 5.114214 4.156361 2.823792 2.343272 4.688560 31 H 5.116673 4.151476 2.825916 2.347031 4.679334 11 12 13 14 15 11 N 0.000000 12 C 1.275637 0.000000 13 C 2.389890 1.474332 0.000000 14 C 3.678169 2.543834 1.405432 0.000000 15 C 4.839037 3.820026 2.451144 1.390836 0.000000 16 C 5.054670 4.298966 2.827021 2.397536 1.384909 17 C 4.215457 3.768381 2.433990 2.756313 2.400764 18 C 2.832266 2.483212 1.401805 2.386096 2.776958 19 H 2.480669 2.645456 2.129688 3.361920 3.858061 20 H 4.851427 4.621314 3.408062 3.839434 3.383267 21 H 6.113666 5.381226 3.909444 3.379800 2.140645 22 H 5.781065 4.678232 3.416486 2.136924 1.080591 23 N 4.254092 3.003847 2.509782 1.470956 2.427545 24 O 5.382083 4.110313 3.540993 2.311633 2.737289 25 O 3.951952 2.817781 2.860776 2.319555 3.471458 26 H 2.072317 1.088871 2.197128 2.779276 4.152928 27 H 2.755145 2.714327 4.074128 4.733042 6.115709 28 H 4.628708 4.976556 6.421541 7.165067 8.551397 29 H 7.413589 8.273678 9.701512 10.777818 12.091905 30 H 6.413828 7.328880 8.693797 9.846849 11.098629 31 H 6.414558 7.446928 8.791052 9.982941 11.232016 16 17 18 19 20 16 C 0.000000 17 C 1.393976 0.000000 18 C 2.411325 1.385001 0.000000 19 H 3.395515 2.149320 1.081378 0.000000 20 H 2.150819 1.083145 2.138734 2.473451 0.000000 21 H 1.082432 2.156811 3.394326 4.294388 2.486788 22 H 2.154785 3.391146 3.857238 4.938223 4.291539 23 N 3.710526 4.224617 3.757853 4.631073 5.307542 24 O 4.107437 4.898966 4.667892 5.607780 5.958957 25 O 4.646822 4.940088 4.216790 4.913913 6.001839 26 H 4.902996 4.606627 3.427576 3.699215 5.535795 27 H 6.846919 6.424693 5.138248 5.119485 7.265063 28 H 9.236762 8.694503 7.345591 7.108641 9.443430 29 H 12.447353 11.552303 10.179984 9.540705 12.010122 30 H 11.342437 10.380094 9.038972 8.337072 10.770171 31 H 11.436151 10.432593 9.089806 8.350025 10.790894 21 22 23 24 25 21 H 0.000000 22 H 2.486180 0.000000 23 N 4.566825 2.590622 0.000000 24 O 4.771010 2.439467 1.226466 0.000000 25 O 5.563157 3.712512 1.228244 2.168420 0.000000 26 H 5.969084 4.831768 2.691679 3.692654 2.299446 27 H 7.918318 6.748172 4.385656 5.372266 3.458626 28 H 10.316152 9.182555 6.762035 7.640772 5.796304 29 H 13.507848 12.901766 10.728153 11.661286 9.922121 30 H 12.378204 11.961645 9.966204 10.894064 9.322210 31 H 12.470117 12.118891 10.133918 11.171573 9.380349 26 27 28 29 30 26 H 0.000000 27 H 2.177900 0.000000 28 H 4.475427 2.462280 0.000000 29 H 8.117748 6.481941 4.412219 0.000000 30 H 7.281532 6.031341 4.456579 1.780386 0.000000 31 H 7.512135 6.013308 4.434967 1.780449 1.787483 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.550060 -0.245757 0.283789 2 8 0 5.517124 0.708939 0.057059 3 6 0 4.230202 0.269845 -0.001319 4 6 0 3.261165 1.250316 -0.247193 5 6 0 1.924094 0.911898 -0.319408 6 6 0 1.511712 -0.422067 -0.153957 7 6 0 2.491610 -1.394679 0.051617 8 6 0 3.837921 -1.061439 0.146274 9 1 0 4.564736 -1.841665 0.322220 10 1 0 2.181591 -2.427666 0.151023 11 7 0 0.177437 -0.855872 -0.223311 12 6 0 -0.782527 -0.069288 0.071652 13 6 0 -2.180438 -0.531021 -0.007737 14 6 0 -3.296131 0.321358 0.054860 15 6 0 -4.601515 -0.158069 0.078284 16 6 0 -4.827920 -1.522352 0.004499 17 6 0 -3.743845 -2.395453 -0.070638 18 6 0 -2.448305 -1.905782 -0.065519 19 1 0 -1.602507 -2.578947 -0.094736 20 1 0 -3.911946 -3.464181 -0.123246 21 1 0 -5.841911 -1.901138 0.004206 22 1 0 -5.419762 0.545447 0.134984 23 7 0 -3.145989 1.784625 0.059377 24 8 0 -3.981318 2.441038 0.672210 25 8 0 -2.210401 2.274201 -0.567978 26 1 0 -0.613298 0.948049 0.420976 27 1 0 1.197359 1.683880 -0.539921 28 1 0 3.583215 2.274198 -0.391464 29 1 0 7.479054 0.319316 0.293045 30 1 0 6.419717 -0.747949 1.246210 31 1 0 6.583869 -0.989108 -0.517307 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9764098 0.1490951 0.1306597 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.6937157969 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.25D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000001 0.000011 0.000054 Ang= -0.01 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 18825075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 2023 1645. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1477 1256. Error on total polarization charges = 0.01255 SCF Done: E(RB3LYP) = -876.034541426 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006073 0.000000754 0.000090768 2 8 -0.000005997 0.000003653 -0.000060450 3 6 0.000053874 0.000003662 0.000041261 4 6 -0.000031219 -0.000002384 0.000016935 5 6 -0.000040571 -0.000013616 0.000054137 6 6 0.000017921 0.000024183 -0.000008154 7 6 0.000020720 -0.000003359 0.000002906 8 6 -0.000010369 -0.000001650 -0.000085255 9 1 -0.000002124 0.000002575 0.000018042 10 1 0.000002578 0.000008206 -0.000024010 11 7 0.000013435 -0.000024275 0.000049897 12 6 -0.000007764 -0.000032482 -0.000036377 13 6 -0.000096012 0.000012958 0.000102283 14 6 0.000096997 -0.000042616 -0.000186275 15 6 -0.000025023 0.000050729 0.000049080 16 6 -0.000002439 0.000032257 0.000061064 17 6 0.000013261 -0.000023429 -0.000068867 18 6 0.000013402 -0.000008883 0.000009267 19 1 0.000015164 0.000013586 0.000000393 20 1 -0.000012284 0.000008174 0.000009612 21 1 -0.000025294 -0.000003691 -0.000002080 22 1 0.000025860 -0.000025383 0.000017054 23 7 -0.000003359 0.000020688 0.000058997 24 8 0.000037619 0.000011275 0.000016252 25 8 -0.000045225 -0.000035054 -0.000056830 26 1 0.000008802 0.000020537 0.000002913 27 1 -0.000001877 0.000005308 -0.000015128 28 1 -0.000007477 -0.000002851 0.000015393 29 1 0.000013313 0.000000236 -0.000022323 30 1 -0.000006905 -0.000009488 -0.000024111 31 1 -0.000002935 0.000010380 -0.000026394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186275 RMS 0.000038601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091005 RMS 0.000021581 Search for a local minimum. Step number 7 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 DE= -8.55D-07 DEPred=-7.96D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.16D-02 DXMaxT set to 1.50D-01 ITU= 0 0 1 1 -1 0 0 Eigenvalues --- 0.00158 0.00886 0.01415 0.01656 0.01708 Eigenvalues --- 0.01787 0.02002 0.02083 0.02130 0.02140 Eigenvalues --- 0.02162 0.02171 0.02182 0.02192 0.02197 Eigenvalues --- 0.02201 0.02210 0.02213 0.02237 0.02243 Eigenvalues --- 0.02251 0.02272 0.02342 0.02481 0.03440 Eigenvalues --- 0.10088 0.10677 0.11229 0.14216 0.15990 Eigenvalues --- 0.15994 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16006 0.16018 0.16102 0.16974 Eigenvalues --- 0.21998 0.22018 0.22471 0.22671 0.23004 Eigenvalues --- 0.23850 0.24452 0.24870 0.24951 0.24999 Eigenvalues --- 0.25019 0.25185 0.27642 0.30887 0.33618 Eigenvalues --- 0.34345 0.34594 0.34967 0.35089 0.35593 Eigenvalues --- 0.35633 0.35637 0.35651 0.35662 0.35760 Eigenvalues --- 0.35913 0.36079 0.36118 0.39573 0.40661 Eigenvalues --- 0.41993 0.42463 0.43041 0.44807 0.45352 Eigenvalues --- 0.45933 0.46303 0.46749 0.47214 0.48154 Eigenvalues --- 0.48355 0.51358 0.53346 0.55639 0.74991 Eigenvalues --- 0.90444 0.93142 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-8.30162320D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32257 0.68598 -1.02499 0.01644 Iteration 1 RMS(Cart)= 0.00424499 RMS(Int)= 0.00000518 Iteration 2 RMS(Cart)= 0.00000761 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 2.69232 -0.00002 -0.00020 0.00023 0.00003 2.69235 R2 2.05487 -0.00001 0.00005 -0.00005 -0.00001 2.05487 R3 2.06615 -0.00000 0.00006 -0.00007 -0.00001 2.06615 R4 2.06618 -0.00000 0.00006 -0.00006 -0.00000 2.06617 R5 2.57196 0.00003 -0.00000 0.00000 0.00000 2.57196 R6 2.64616 0.00004 -0.00014 0.00013 -0.00001 2.64615 R7 2.63750 0.00001 -0.00005 0.00006 0.00002 2.63751 R8 2.60994 0.00001 -0.00004 0.00005 0.00001 2.60996 R9 2.04655 0.00001 -0.00004 0.00005 0.00001 2.04656 R10 2.65700 0.00006 -0.00018 0.00016 -0.00002 2.65697 R11 2.04643 -0.00001 0.00005 -0.00005 -0.00001 2.04642 R12 2.63780 0.00005 -0.00013 0.00013 -0.00001 2.63779 R13 2.65457 0.00002 0.00004 0.00006 0.00009 2.65466 R14 2.62703 0.00002 -0.00006 0.00005 -0.00001 2.62703 R15 2.04672 0.00001 -0.00005 0.00005 0.00000 2.04672 R16 2.04228 -0.00002 0.00010 -0.00008 0.00001 2.04229 R17 2.41060 -0.00003 -0.00008 -0.00002 -0.00011 2.41050 R18 2.78608 0.00000 0.00023 -0.00014 0.00009 2.78617 R19 2.05767 0.00000 0.00012 -0.00002 0.00010 2.05777 R20 2.65588 -0.00009 0.00015 -0.00014 0.00000 2.65589 R21 2.64903 0.00003 -0.00026 0.00008 -0.00018 2.64885 R22 2.62830 0.00001 -0.00004 -0.00001 -0.00006 2.62824 R23 2.77970 0.00002 0.00008 -0.00025 -0.00017 2.77954 R24 2.61710 -0.00003 0.00013 -0.00008 0.00005 2.61715 R25 2.04202 0.00001 -0.00004 0.00005 0.00001 2.04204 R26 2.63423 0.00005 -0.00026 0.00018 -0.00008 2.63415 R27 2.04550 -0.00002 0.00009 -0.00009 -0.00000 2.04550 R28 2.61727 0.00000 0.00012 0.00000 0.00013 2.61740 R29 2.04685 -0.00002 0.00007 -0.00007 0.00000 2.04685 R30 2.04351 -0.00000 0.00001 -0.00001 0.00000 2.04351 R31 2.31768 0.00002 -0.00015 0.00017 0.00002 2.31771 R32 2.32104 0.00007 -0.00022 0.00019 -0.00003 2.32102 A1 1.84682 0.00002 -0.00004 0.00003 -0.00000 1.84682 A2 1.94060 0.00003 -0.00010 0.00010 0.00001 1.94061 A3 1.94056 0.00003 -0.00014 0.00012 -0.00002 1.94055 A4 1.91032 -0.00003 0.00012 -0.00011 0.00001 1.91033 A5 1.91041 -0.00003 0.00011 -0.00010 0.00001 1.91041 A6 1.91384 -0.00003 0.00005 -0.00006 -0.00000 1.91383 A7 2.06710 0.00002 -0.00010 0.00007 -0.00002 2.06708 A8 2.02193 0.00000 -0.00001 0.00003 0.00002 2.02194 A9 2.17603 -0.00004 0.00020 -0.00020 0.00000 2.17603 A10 2.08511 0.00004 -0.00019 0.00017 -0.00002 2.08509 A11 2.10315 -0.00002 0.00010 -0.00009 0.00001 2.10317 A12 2.07097 0.00002 -0.00025 0.00023 -0.00002 2.07095 A13 2.10898 -0.00000 0.00015 -0.00014 0.00001 2.10899 A14 2.10629 -0.00001 0.00002 -0.00004 -0.00001 2.10627 A15 2.07791 0.00000 0.00008 -0.00007 0.00002 2.07792 A16 2.09840 0.00001 -0.00012 0.00011 -0.00001 2.09840 A17 2.06293 0.00001 -0.00004 0.00006 0.00002 2.06295 A18 2.17216 0.00000 -0.00015 0.00005 -0.00010 2.17205 A19 2.04753 -0.00001 0.00019 -0.00011 0.00007 2.04761 A20 2.12100 -0.00000 -0.00001 -0.00000 -0.00001 2.12098 A21 2.06819 0.00002 -0.00024 0.00024 0.00000 2.06819 A22 2.09392 -0.00002 0.00026 -0.00024 0.00002 2.09393 A23 2.08707 -0.00002 0.00011 -0.00010 0.00001 2.08708 A24 2.11393 0.00001 -0.00002 0.00004 0.00001 2.11394 A25 2.08212 0.00001 -0.00009 0.00006 -0.00003 2.08210 A26 2.10942 0.00001 0.00010 -0.00009 0.00001 2.10943 A27 2.10362 0.00000 -0.00011 0.00000 -0.00011 2.10350 A28 2.13333 0.00001 0.00007 0.00004 0.00010 2.13344 A29 2.04569 -0.00001 0.00002 -0.00004 -0.00003 2.04566 A30 2.16561 0.00002 -0.00027 0.00019 -0.00007 2.16554 A31 2.08351 0.00002 -0.00017 0.00009 -0.00008 2.08342 A32 2.03189 -0.00004 0.00048 -0.00032 0.00016 2.03205 A33 2.13739 0.00008 -0.00056 0.00048 -0.00008 2.13731 A34 2.12049 -0.00004 -0.00029 0.00004 -0.00025 2.12024 A35 2.02489 -0.00005 0.00084 -0.00053 0.00031 2.02520 A36 2.08531 -0.00004 0.00026 -0.00027 -0.00002 2.08529 A37 2.07964 0.00005 -0.00053 0.00049 -0.00004 2.07959 A38 2.11806 -0.00001 0.00029 -0.00023 0.00006 2.11812 A39 2.08604 -0.00000 0.00002 0.00002 0.00004 2.08608 A40 2.09196 -0.00001 0.00002 -0.00006 -0.00004 2.09191 A41 2.10519 0.00001 -0.00004 0.00004 0.00000 2.10519 A42 2.10112 -0.00001 -0.00003 0.00002 -0.00000 2.10111 A43 2.09431 0.00000 0.00003 -0.00002 0.00002 2.09432 A44 2.08771 0.00000 -0.00001 -0.00001 -0.00001 2.08770 A45 2.12425 0.00000 -0.00017 0.00007 -0.00010 2.12415 A46 2.05122 0.00001 -0.00018 0.00023 0.00005 2.05127 A47 2.10765 -0.00002 0.00036 -0.00030 0.00005 2.10771 A48 2.05378 -0.00002 0.00035 -0.00032 0.00004 2.05382 A49 2.06315 -0.00003 -0.00004 -0.00005 -0.00009 2.06306 A50 2.16602 0.00006 -0.00032 0.00037 0.00006 2.16607 D1 -3.14041 -0.00000 0.00008 -0.00008 0.00000 -3.14041 D2 -1.06777 -0.00000 0.00015 -0.00014 0.00001 -1.06776 D3 1.07006 0.00000 0.00005 -0.00005 0.00000 1.07006 D4 -3.12476 0.00000 0.00028 0.00001 0.00029 -3.12448 D5 0.00052 0.00000 0.00026 -0.00001 0.00025 0.00077 D6 -3.13616 -0.00000 -0.00004 0.00001 -0.00003 -3.13618 D7 0.01876 -0.00000 0.00007 -0.00005 0.00002 0.01878 D8 0.02084 0.00000 -0.00003 0.00003 0.00001 0.02084 D9 -3.10743 0.00000 0.00009 -0.00003 0.00005 -3.10738 D10 -3.12840 -0.00000 -0.00001 0.00000 -0.00000 -3.12841 D11 0.00102 0.00000 -0.00015 0.00010 -0.00004 0.00098 D12 -0.00366 -0.00000 -0.00003 -0.00002 -0.00004 -0.00370 D13 3.12576 0.00000 -0.00016 0.00008 -0.00008 3.12568 D14 -0.00522 -0.00000 0.00009 -0.00005 0.00004 -0.00518 D15 -3.11008 -0.00000 0.00047 -0.00031 0.00016 -3.10992 D16 3.12276 0.00000 -0.00003 0.00002 -0.00001 3.12275 D17 0.01790 -0.00000 0.00035 -0.00024 0.00011 0.01801 D18 -0.02697 -0.00000 -0.00009 0.00004 -0.00005 -0.02702 D19 -3.13143 0.00000 0.00025 -0.00003 0.00022 -3.13121 D20 3.07745 0.00000 -0.00047 0.00030 -0.00017 3.07728 D21 -0.02700 0.00000 -0.00013 0.00023 0.00010 -0.02691 D22 0.04462 0.00000 0.00004 -0.00002 0.00001 0.04463 D23 -3.11115 -0.00000 0.00033 -0.00024 0.00009 -3.11106 D24 -3.13144 -0.00000 -0.00029 0.00005 -0.00024 -3.13168 D25 -0.00403 -0.00000 0.00000 -0.00017 -0.00016 -0.00419 D26 -0.48162 -0.00001 -0.00048 -0.00033 -0.00080 -0.48243 D27 2.69681 -0.00001 -0.00013 -0.00040 -0.00054 2.69628 D28 -0.02963 0.00000 0.00002 0.00001 0.00003 -0.02960 D29 3.12391 -0.00000 0.00015 -0.00009 0.00007 3.12398 D30 3.12635 0.00000 -0.00027 0.00022 -0.00005 3.12630 D31 -0.00330 0.00000 -0.00014 0.00013 -0.00001 -0.00331 D32 3.13825 0.00002 -0.00017 0.00068 0.00051 3.13876 D33 -0.03982 0.00000 -0.00117 0.00050 -0.00067 -0.04049 D34 -2.92670 0.00000 0.00675 -0.00041 0.00633 -2.92036 D35 0.28834 0.00001 0.00605 0.00019 0.00624 0.29458 D36 0.24959 0.00002 0.00770 -0.00024 0.00746 0.25704 D37 -2.81856 0.00002 0.00700 0.00036 0.00736 -2.81120 D38 -3.05459 0.00000 -0.00103 0.00075 -0.00028 -3.05487 D39 0.11910 0.00000 -0.00055 0.00070 0.00015 0.11925 D40 0.01554 -0.00000 -0.00037 0.00018 -0.00019 0.01535 D41 -3.09396 -0.00000 0.00011 0.00013 0.00023 -3.09372 D42 3.08182 -0.00000 0.00085 -0.00071 0.00013 3.08195 D43 -0.04762 0.00000 0.00016 -0.00005 0.00012 -0.04751 D44 0.00814 0.00000 0.00023 -0.00018 0.00005 0.00819 D45 -3.12130 0.00001 -0.00045 0.00049 0.00004 -3.12127 D46 -0.02870 0.00000 0.00030 -0.00006 0.00024 -0.02846 D47 3.13297 0.00001 -0.00055 0.00075 0.00020 3.13317 D48 3.08244 0.00000 -0.00017 0.00000 -0.00017 3.08227 D49 -0.03908 0.00001 -0.00102 0.00081 -0.00021 -0.03929 D50 -2.59443 -0.00001 -0.00257 -0.00035 -0.00291 -2.59735 D51 0.56991 -0.00002 -0.00224 -0.00087 -0.00310 0.56681 D52 0.57729 -0.00001 -0.00210 -0.00041 -0.00251 0.57478 D53 -2.54155 -0.00002 -0.00177 -0.00093 -0.00270 -2.54425 D54 0.01773 -0.00000 -0.00007 -0.00007 -0.00014 0.01759 D55 -3.12236 0.00000 -0.00041 0.00030 -0.00011 -3.12247 D56 3.13879 -0.00001 0.00079 -0.00089 -0.00010 3.13869 D57 -0.00130 -0.00001 0.00045 -0.00052 -0.00007 -0.00137 D58 0.00519 -0.00000 -0.00005 0.00006 0.00001 0.00520 D59 3.13584 -0.00000 0.00003 -0.00007 -0.00004 3.13581 D60 -3.13791 -0.00001 0.00029 -0.00031 -0.00003 -3.13794 D61 -0.00726 -0.00001 0.00037 -0.00044 -0.00007 -0.00733 D62 -0.01851 0.00000 -0.00003 0.00007 0.00004 -0.01847 D63 3.11054 -0.00001 0.00067 -0.00062 0.00005 3.11060 D64 3.13398 0.00000 -0.00011 0.00020 0.00008 3.13407 D65 -0.02015 -0.00001 0.00059 -0.00049 0.00010 -0.02005 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.018820 0.001800 NO RMS Displacement 0.004245 0.001200 NO Predicted change in Energy=-3.525936D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000909 -0.004838 -0.002691 2 8 0 -0.002780 0.023817 1.421749 3 6 0 1.192943 0.012257 2.071744 4 6 0 1.127586 0.020127 3.470480 5 6 0 2.283530 0.016035 4.226322 6 6 0 3.545633 -0.002358 3.606949 7 6 0 3.595546 -0.049531 2.212781 8 6 0 2.438353 -0.025130 1.442805 9 1 0 2.519542 -0.046775 0.365342 10 1 0 4.564873 -0.092918 1.731553 11 7 0 4.769215 -0.019784 4.296852 12 6 0 4.870137 0.487169 5.463007 13 6 0 6.157184 0.461600 6.181789 14 6 0 6.302239 0.758331 7.547862 15 6 0 7.544496 0.822431 8.169979 16 6 0 8.688475 0.554194 7.436900 17 6 0 8.579356 0.244815 6.082121 18 6 0 7.337846 0.211119 5.468987 19 1 0 7.248412 -0.000125 4.412218 20 1 0 9.469468 0.039006 5.500270 21 1 0 9.657074 0.584905 7.919112 22 1 0 7.594425 1.062902 9.222298 23 7 0 5.134283 0.980657 8.413831 24 8 0 5.261152 1.759849 9.352453 25 8 0 4.103421 0.359454 8.168932 26 1 0 4.034756 0.982782 5.955212 27 1 0 2.205748 -0.007679 5.306185 28 1 0 0.154064 0.016756 3.944945 29 1 0 -1.046500 0.011943 -0.300812 30 1 0 0.509350 0.869901 -0.414883 31 1 0 0.470522 -0.916792 -0.378933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424730 0.000000 3 C 2.393504 1.361022 0.000000 4 C 3.651992 2.339881 1.400284 0.000000 5 C 4.806626 3.618412 2.414870 1.381130 0.000000 6 C 5.060382 4.167375 2.809309 2.421999 1.406009 7 C 4.224311 3.684978 2.407532 2.770828 2.404170 8 C 2.835466 2.441714 1.395711 2.414876 2.788123 9 H 2.547525 2.735523 2.162212 3.403513 3.868696 10 H 4.884846 4.579635 3.390679 3.853776 3.382346 11 N 6.421867 5.571360 4.212108 3.734426 2.486943 12 C 7.337780 6.347581 5.024735 4.265557 2.905493 13 C 8.739992 7.797101 6.460500 5.730876 4.362060 14 C 9.865240 8.821680 7.526579 6.629254 5.266275 15 C 11.153926 10.155677 8.842345 7.994105 6.624234 16 C 11.452748 10.583064 9.233720 8.554809 7.184758 17 C 10.521797 9.768365 8.408109 7.899368 6.567629 18 C 9.156595 8.384510 7.024289 6.526702 5.208492 19 H 8.487880 7.843676 6.492047 6.192882 4.968387 20 H 10.953198 10.313004 8.958592 8.585301 7.298025 21 H 12.505174 11.655184 10.303453 9.636464 8.266163 22 H 11.997066 10.938271 9.654700 8.717269 7.366228 23 N 9.908544 8.728927 7.529543 6.435290 5.156794 24 O 10.877598 9.675684 8.521333 7.396661 6.179348 25 O 9.151702 7.905568 6.765140 5.571910 4.355928 26 H 7.263512 6.146023 4.909088 3.943632 2.643947 27 H 5.749219 4.468493 3.389363 2.129089 1.082921 28 H 3.950736 2.528076 2.142002 1.082993 2.147976 29 H 1.087390 2.014127 3.262534 4.353087 5.619969 30 H 1.093359 2.085989 2.717750 4.024969 5.041585 31 H 1.093372 2.085956 2.718610 4.015910 5.036420 6 7 8 9 10 6 C 0.000000 7 C 1.395859 0.000000 8 C 2.431072 1.390164 0.000000 9 H 3.400420 2.137948 1.080734 0.000000 10 H 2.136390 1.083077 2.147105 2.460089 0.000000 11 N 1.404786 2.392015 3.684906 4.529738 2.574464 12 C 2.332145 3.532223 4.726315 5.638846 3.788594 13 C 3.696654 4.751449 6.043557 6.879094 4.758944 14 C 4.869119 6.036714 7.267403 8.157548 6.129643 15 C 6.123106 7.200190 8.487988 9.322984 7.153276 16 C 6.436389 7.320781 8.679218 9.403395 7.069218 17 C 5.614796 6.316391 7.701172 8.335942 5.929383 18 C 4.230088 4.967457 6.345944 7.023515 4.663715 19 H 3.789332 4.264199 5.652850 6.224274 3.794201 20 H 6.219180 6.731893 8.118111 8.641546 6.186735 21 H 7.502622 8.349062 9.717233 10.411667 8.042129 22 H 7.004259 8.146280 9.396245 10.267984 8.162437 23 N 5.157154 6.471632 7.541542 8.524709 6.791880 24 O 6.249735 7.551359 8.585854 9.568097 7.873733 25 O 4.610175 5.991739 6.939823 7.973061 6.469731 26 H 2.593083 3.906964 4.891443 5.882390 4.390610 27 H 2.163960 3.391525 3.870416 4.950952 4.283776 28 H 3.408423 3.853387 3.388280 4.291047 4.936231 29 H 6.029800 5.279254 3.896892 3.628204 5.969003 30 H 5.114194 4.156270 2.823674 2.343058 4.688440 31 H 5.116615 4.151493 2.825977 2.347202 4.679383 11 12 13 14 15 11 N 0.000000 12 C 1.275580 0.000000 13 C 2.389806 1.474378 0.000000 14 C 3.677593 2.543829 1.405434 0.000000 15 C 4.838659 3.819986 2.451068 1.390806 0.000000 16 C 5.054696 4.298890 2.826891 2.397521 1.384934 17 C 4.215966 3.768334 2.433896 2.756331 2.400776 18 C 2.832858 2.483109 1.401710 2.386136 2.777006 19 H 2.481958 2.645337 2.129636 3.361958 3.858112 20 H 4.852222 4.621265 3.407973 3.839453 3.383285 21 H 6.113720 5.381149 3.909313 3.379766 2.140639 22 H 5.780488 4.678192 3.416420 2.136877 1.080599 23 N 4.252490 3.003442 2.509533 1.470867 2.427679 24 O 5.382211 4.111009 3.541388 2.311590 2.736906 25 O 3.947163 2.815349 2.859565 2.319403 3.472081 26 H 2.072372 1.088925 2.197195 2.779998 4.153213 27 H 2.755043 2.714486 4.074402 4.732137 6.114951 28 H 4.628692 4.976660 6.421745 7.164565 8.550936 29 H 7.413640 8.273696 9.701513 10.777882 12.091997 30 H 6.413925 7.328884 8.693723 9.847605 11.099342 31 H 6.414542 7.446877 8.790970 9.982436 11.231647 16 17 18 19 20 16 C 0.000000 17 C 1.393933 0.000000 18 C 2.411344 1.385068 0.000000 19 H 3.395549 2.149414 1.081381 0.000000 20 H 2.150792 1.083147 2.138788 2.473556 0.000000 21 H 1.082430 2.156774 3.394354 4.294440 2.486764 22 H 2.154849 3.391175 3.857293 4.938281 4.291578 23 N 3.710599 4.224554 3.757656 4.630807 5.307482 24 O 4.107248 4.899069 4.668246 5.608264 5.959071 25 O 4.647205 4.939829 4.215828 4.912551 6.001575 26 H 4.902671 4.605875 3.426701 3.697907 5.534779 27 H 6.846999 6.425629 5.139340 5.121298 7.266463 28 H 9.236816 8.695118 7.346238 7.109740 9.444379 29 H 12.447327 11.552193 10.179760 9.540354 12.009949 30 H 11.342321 10.379152 9.037825 8.335035 10.768618 31 H 11.436162 10.433012 9.090132 8.350760 10.791645 21 22 23 24 25 21 H 0.000000 22 H 2.486221 0.000000 23 N 4.566946 2.590884 0.000000 24 O 4.770648 2.438614 1.226477 0.000000 25 O 5.563838 3.713695 1.228229 2.168449 0.000000 26 H 5.968723 4.832340 2.693282 3.694472 2.300827 27 H 7.918383 6.746845 4.382989 5.369537 3.454166 28 H 10.316200 9.181713 6.760372 7.639494 5.792834 29 H 13.507846 12.901927 10.727791 11.663069 9.918619 30 H 12.378107 11.962892 9.967370 10.898279 9.319859 31 H 12.470179 12.118284 10.132308 11.172037 9.375113 26 27 28 29 30 26 H 0.000000 27 H 2.178880 0.000000 28 H 4.475953 2.462312 0.000000 29 H 8.117853 6.481969 4.412237 0.000000 30 H 7.281438 6.031462 4.456701 1.780385 0.000000 31 H 7.512226 6.013157 4.434814 1.780451 1.787476 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.550086 -0.246987 0.280755 2 8 0 5.516991 0.708775 0.059193 3 6 0 4.230029 0.269943 -0.000275 4 6 0 3.260830 1.251461 -0.241259 5 6 0 1.923708 0.913357 -0.314125 6 6 0 1.511446 -0.421307 -0.154204 7 6 0 2.491462 -1.394812 0.046495 8 6 0 3.837831 -1.061981 0.141732 9 1 0 4.564752 -1.842996 0.313745 10 1 0 2.181502 -2.428229 0.141525 11 7 0 0.177070 -0.854744 -0.224899 12 6 0 -0.782655 -0.069683 0.074619 13 6 0 -2.180583 -0.531362 -0.005648 14 6 0 -3.296175 0.321321 0.054617 15 6 0 -4.601622 -0.157896 0.076968 16 6 0 -4.828090 -1.522277 0.004722 17 6 0 -3.744089 -2.395607 -0.067979 18 6 0 -2.448422 -1.906091 -0.061976 19 1 0 -1.602651 -2.579370 -0.089353 20 1 0 -3.912267 -3.464385 -0.119333 21 1 0 -5.842137 -1.900908 0.003709 22 1 0 -5.419827 0.545839 0.131681 23 7 0 -3.145406 1.784439 0.057126 24 8 0 -3.982793 2.442349 0.665553 25 8 0 -2.207040 2.272374 -0.567322 26 1 0 -0.613284 0.945739 0.429568 27 1 0 1.196841 1.686251 -0.530958 28 1 0 3.582806 2.275959 -0.381297 29 1 0 7.479093 0.318024 0.291953 30 1 0 6.420432 -0.753637 1.240927 31 1 0 6.583287 -0.986614 -0.523802 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9768481 0.1491139 0.1306620 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.7464763032 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.25D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000022 0.000011 0.000022 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= 18825075. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2403 58. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1982 1666. Error on total polarization charges = 0.01255 SCF Done: E(RB3LYP) = -876.034541630 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007395 0.000000949 0.000104607 2 8 -0.000013255 0.000003948 -0.000078387 3 6 0.000068524 0.000001113 0.000050265 4 6 -0.000041321 -0.000001161 0.000007314 5 6 -0.000034492 -0.000013744 0.000053917 6 6 0.000019335 0.000017038 -0.000000887 7 6 0.000027854 -0.000003187 0.000015423 8 6 -0.000015803 0.000001394 -0.000091903 9 1 -0.000004027 0.000003979 0.000020725 10 1 0.000000444 0.000007947 -0.000026583 11 7 0.000007890 -0.000038037 0.000033991 12 6 0.000008233 0.000042872 -0.000069896 13 6 -0.000145713 0.000001798 0.000138459 14 6 0.000113093 -0.000052286 -0.000229791 15 6 -0.000015040 0.000061611 0.000064140 16 6 -0.000006158 0.000036391 0.000084690 17 6 -0.000002412 -0.000025732 -0.000099059 18 6 0.000048186 -0.000022181 0.000013787 19 1 0.000020575 0.000012295 0.000001336 20 1 -0.000012807 0.000008263 0.000010630 21 1 -0.000023023 -0.000003507 -0.000004305 22 1 0.000031037 -0.000030645 0.000009573 23 7 0.000028708 0.000032952 0.000058806 24 8 0.000017027 0.000007541 0.000025914 25 8 -0.000074016 -0.000039866 -0.000030142 26 1 0.000002812 -0.000016827 0.000006840 27 1 0.000002535 0.000008181 -0.000012459 28 1 -0.000004051 -0.000003576 0.000016540 29 1 0.000011744 0.000000207 -0.000022857 30 1 -0.000006443 -0.000007744 -0.000023967 31 1 -0.000002042 0.000010013 -0.000026719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229791 RMS 0.000047681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086324 RMS 0.000023634 Search for a local minimum. Step number 8 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 DE= -2.05D-07 DEPred=-3.53D-07 R= 5.81D-01 Trust test= 5.81D-01 RLast= 1.49D-02 DXMaxT set to 1.50D-01 ITU= 0 0 0 1 1 -1 0 0 Eigenvalues --- 0.00147 0.00861 0.01416 0.01651 0.01708 Eigenvalues --- 0.01789 0.02002 0.02082 0.02131 0.02146 Eigenvalues --- 0.02163 0.02171 0.02182 0.02192 0.02196 Eigenvalues --- 0.02201 0.02210 0.02212 0.02237 0.02240 Eigenvalues --- 0.02251 0.02268 0.02344 0.02881 0.03452 Eigenvalues --- 0.10089 0.10677 0.11223 0.14195 0.15992 Eigenvalues --- 0.15997 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16001 0.16015 0.16022 0.16107 0.16904 Eigenvalues --- 0.22004 0.22018 0.22484 0.22737 0.22997 Eigenvalues --- 0.23835 0.24451 0.24897 0.24951 0.25005 Eigenvalues --- 0.25129 0.25224 0.27485 0.30786 0.33823 Eigenvalues --- 0.34345 0.34705 0.35001 0.35095 0.35600 Eigenvalues --- 0.35634 0.35638 0.35658 0.35699 0.35739 Eigenvalues --- 0.35917 0.36097 0.36276 0.40353 0.40789 Eigenvalues --- 0.41981 0.42468 0.43250 0.44924 0.45350 Eigenvalues --- 0.45960 0.46540 0.46826 0.47180 0.48156 Eigenvalues --- 0.48352 0.50809 0.52716 0.56734 0.74996 Eigenvalues --- 0.90989 0.93869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-3.31840846D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84481 -0.82863 -0.43750 0.29341 0.12791 Iteration 1 RMS(Cart)= 0.00212503 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000011 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69235 -0.00003 0.00007 -0.00026 -0.00018 2.69217 R2 2.05487 -0.00000 -0.00002 0.00002 0.00000 2.05487 R3 2.06615 -0.00000 -0.00002 0.00004 0.00002 2.06617 R4 2.06617 0.00000 -0.00002 0.00004 0.00002 2.06620 R5 2.57196 0.00004 0.00002 0.00007 0.00009 2.57205 R6 2.64615 0.00003 0.00006 -0.00005 0.00002 2.64617 R7 2.63751 0.00001 0.00002 -0.00002 0.00000 2.63751 R8 2.60996 0.00001 0.00002 0.00001 0.00003 2.60998 R9 2.04656 0.00001 0.00003 -0.00001 0.00002 2.04658 R10 2.65697 0.00006 0.00006 0.00000 0.00007 2.65704 R11 2.04642 -0.00001 -0.00002 -0.00001 -0.00003 2.04640 R12 2.63779 0.00004 0.00007 -0.00004 0.00003 2.63782 R13 2.65466 0.00001 0.00009 -0.00005 0.00004 2.65470 R14 2.62703 0.00002 0.00001 0.00003 0.00004 2.62707 R15 2.04672 0.00001 0.00002 -0.00000 0.00002 2.04674 R16 2.04229 -0.00002 -0.00001 -0.00002 -0.00004 2.04225 R17 2.41050 -0.00002 -0.00005 -0.00003 -0.00008 2.41042 R18 2.78617 0.00001 0.00009 -0.00002 0.00006 2.78623 R19 2.05777 -0.00001 0.00007 -0.00004 0.00003 2.05780 R20 2.65589 -0.00008 -0.00014 -0.00001 -0.00015 2.65574 R21 2.64885 0.00006 -0.00006 0.00012 0.00006 2.64891 R22 2.62824 0.00003 -0.00002 0.00007 0.00005 2.62829 R23 2.77954 0.00005 -0.00013 0.00034 0.00021 2.77975 R24 2.61715 -0.00004 -0.00001 -0.00002 -0.00004 2.61711 R25 2.04204 0.00000 0.00003 -0.00005 -0.00002 2.04202 R26 2.63415 0.00006 0.00003 0.00004 0.00007 2.63422 R27 2.04550 -0.00002 -0.00004 0.00000 -0.00004 2.04546 R28 2.61740 -0.00002 0.00009 -0.00010 -0.00001 2.61739 R29 2.04685 -0.00002 -0.00002 -0.00000 -0.00003 2.04682 R30 2.04351 -0.00000 -0.00002 0.00002 -0.00000 2.04351 R31 2.31771 0.00003 0.00004 -0.00004 -0.00000 2.31771 R32 2.32102 0.00009 0.00002 0.00003 0.00005 2.32106 A1 1.84682 0.00002 0.00012 -0.00001 0.00011 1.84693 A2 1.94061 0.00003 0.00008 0.00008 0.00015 1.94076 A3 1.94055 0.00003 0.00007 0.00007 0.00014 1.94069 A4 1.91033 -0.00003 -0.00009 -0.00004 -0.00013 1.91020 A5 1.91041 -0.00002 -0.00008 -0.00004 -0.00012 1.91029 A6 1.91383 -0.00003 -0.00009 -0.00006 -0.00016 1.91368 A7 2.06708 0.00002 0.00004 0.00003 0.00007 2.06714 A8 2.02194 0.00000 0.00005 -0.00006 -0.00001 2.02193 A9 2.17603 -0.00004 -0.00012 0.00001 -0.00011 2.17593 A10 2.08509 0.00004 0.00007 0.00005 0.00012 2.08521 A11 2.10317 -0.00002 -0.00002 -0.00005 -0.00007 2.10310 A12 2.07095 0.00002 0.00006 0.00002 0.00007 2.07102 A13 2.10899 -0.00000 -0.00003 0.00003 -0.00000 2.10899 A14 2.10627 -0.00001 -0.00003 0.00001 -0.00002 2.10625 A15 2.07792 0.00001 0.00001 0.00006 0.00006 2.07798 A16 2.09840 0.00000 0.00003 -0.00007 -0.00004 2.09836 A17 2.06295 0.00001 0.00003 0.00002 0.00005 2.06300 A18 2.17205 -0.00001 -0.00006 -0.00004 -0.00009 2.17196 A19 2.04761 -0.00000 0.00002 0.00002 0.00004 2.04765 A20 2.12098 -0.00000 0.00000 -0.00003 -0.00003 2.12095 A21 2.06819 0.00003 0.00008 0.00003 0.00010 2.06829 A22 2.09393 -0.00002 -0.00008 0.00000 -0.00008 2.09385 A23 2.08708 -0.00002 -0.00005 -0.00001 -0.00006 2.08703 A24 2.11394 0.00001 0.00003 -0.00001 0.00002 2.11396 A25 2.08210 0.00001 0.00002 0.00002 0.00004 2.08214 A26 2.10943 -0.00002 0.00003 -0.00011 -0.00008 2.10935 A27 2.10350 0.00000 0.00013 -0.00025 -0.00012 2.10339 A28 2.13344 0.00000 -0.00000 0.00012 0.00012 2.13356 A29 2.04566 -0.00001 -0.00013 0.00014 0.00001 2.04567 A30 2.16554 0.00007 -0.00017 0.00048 0.00031 2.16585 A31 2.08342 -0.00001 0.00019 -0.00042 -0.00023 2.08319 A32 2.03205 -0.00006 -0.00003 -0.00006 -0.00009 2.03196 A33 2.13731 0.00008 0.00018 -0.00004 0.00014 2.13746 A34 2.12024 0.00000 -0.00036 0.00030 -0.00006 2.12019 A35 2.02520 -0.00008 0.00018 -0.00027 -0.00009 2.02511 A36 2.08529 -0.00003 -0.00013 0.00006 -0.00007 2.08522 A37 2.07959 0.00005 0.00015 -0.00001 0.00015 2.07974 A38 2.11812 -0.00002 -0.00003 -0.00005 -0.00008 2.11804 A39 2.08608 -0.00000 0.00002 -0.00001 0.00001 2.08609 A40 2.09191 -0.00000 -0.00005 0.00004 -0.00001 2.09190 A41 2.10519 0.00001 0.00004 -0.00003 0.00001 2.10520 A42 2.10111 -0.00001 0.00002 -0.00005 -0.00003 2.10109 A43 2.09432 0.00000 -0.00001 0.00002 0.00001 2.09433 A44 2.08770 0.00000 -0.00001 0.00002 0.00002 2.08771 A45 2.12415 0.00002 -0.00005 0.00010 0.00005 2.12420 A46 2.05127 0.00001 0.00007 -0.00002 0.00005 2.05132 A47 2.10771 -0.00003 -0.00002 -0.00008 -0.00010 2.10760 A48 2.05382 -0.00001 0.00004 0.00003 0.00007 2.05388 A49 2.06306 -0.00000 -0.00015 0.00016 0.00001 2.06306 A50 2.16607 0.00002 0.00012 -0.00019 -0.00007 2.16600 D1 -3.14041 -0.00000 -0.00002 -0.00009 -0.00011 -3.14051 D2 -1.06776 -0.00000 -0.00002 -0.00010 -0.00012 -1.06787 D3 1.07006 -0.00000 -0.00003 -0.00008 -0.00011 1.06996 D4 -3.12448 0.00000 0.00017 0.00002 0.00019 -3.12428 D5 0.00077 0.00000 0.00016 0.00005 0.00021 0.00099 D6 -3.13618 0.00000 0.00001 0.00001 0.00002 -3.13616 D7 0.01878 -0.00000 -0.00000 0.00001 0.00001 0.01879 D8 0.02084 0.00000 0.00002 -0.00001 0.00001 0.02085 D9 -3.10738 -0.00000 0.00001 -0.00001 -0.00000 -3.10738 D10 -3.12841 0.00000 -0.00002 0.00004 0.00002 -3.12839 D11 0.00098 0.00000 0.00001 -0.00000 0.00000 0.00098 D12 -0.00370 0.00000 -0.00003 0.00007 0.00004 -0.00367 D13 3.12568 0.00000 -0.00001 0.00002 0.00002 3.12570 D14 -0.00518 -0.00000 -0.00001 -0.00002 -0.00003 -0.00522 D15 -3.10992 -0.00001 -0.00003 -0.00006 -0.00009 -3.11001 D16 3.12275 -0.00000 0.00000 -0.00002 -0.00002 3.12273 D17 0.01801 -0.00000 -0.00002 -0.00006 -0.00008 0.01793 D18 -0.02702 0.00000 0.00001 0.00000 0.00001 -0.02701 D19 -3.13121 -0.00000 0.00006 0.00003 0.00009 -3.13111 D20 3.07728 0.00001 0.00003 0.00004 0.00007 3.07735 D21 -0.02691 0.00000 0.00008 0.00008 0.00016 -0.02675 D22 0.04463 0.00000 -0.00002 0.00005 0.00004 0.04467 D23 -3.11106 -0.00000 -0.00006 -0.00000 -0.00006 -3.11112 D24 -3.13168 0.00000 -0.00007 0.00002 -0.00004 -3.13172 D25 -0.00419 -0.00000 -0.00011 -0.00003 -0.00014 -0.00433 D26 -0.48243 -0.00001 -0.00062 -0.00040 -0.00102 -0.48344 D27 2.69628 -0.00001 -0.00057 -0.00037 -0.00093 2.69534 D28 -0.02960 -0.00000 0.00003 -0.00009 -0.00006 -0.02966 D29 3.12398 -0.00000 0.00001 -0.00005 -0.00004 3.12394 D30 3.12630 0.00000 0.00007 -0.00003 0.00004 3.12634 D31 -0.00331 0.00000 0.00005 0.00001 0.00006 -0.00325 D32 3.13876 0.00000 0.00004 -0.00005 -0.00002 3.13875 D33 -0.04049 0.00002 0.00018 0.00009 0.00028 -0.04021 D34 -2.92036 0.00001 0.00358 -0.00007 0.00351 -2.91685 D35 0.29458 0.00001 0.00368 0.00005 0.00373 0.29831 D36 0.25704 -0.00001 0.00344 -0.00021 0.00323 0.26027 D37 -2.81120 0.00000 0.00353 -0.00008 0.00345 -2.80775 D38 -3.05487 0.00001 -0.00023 0.00038 0.00015 -3.05472 D39 0.11925 0.00001 0.00000 0.00040 0.00041 0.11965 D40 0.01535 0.00000 -0.00031 0.00024 -0.00008 0.01527 D41 -3.09372 0.00000 -0.00008 0.00027 0.00019 -3.09354 D42 3.08195 -0.00001 0.00004 -0.00032 -0.00028 3.08167 D43 -0.04751 0.00000 0.00021 -0.00023 -0.00003 -0.04753 D44 0.00819 -0.00000 0.00014 -0.00023 -0.00009 0.00810 D45 -3.12127 0.00001 0.00030 -0.00014 0.00016 -3.12110 D46 -0.02846 0.00000 0.00031 -0.00010 0.00021 -0.02824 D47 3.13317 0.00001 0.00045 0.00008 0.00053 3.13370 D48 3.08227 0.00000 0.00008 -0.00011 -0.00003 3.08224 D49 -0.03929 0.00001 0.00022 0.00007 0.00029 -0.03900 D50 -2.59735 -0.00001 -0.00284 -0.00016 -0.00300 -2.60034 D51 0.56681 -0.00001 -0.00285 -0.00026 -0.00310 0.56371 D52 0.57478 -0.00001 -0.00262 -0.00014 -0.00276 0.57203 D53 -2.54425 -0.00001 -0.00263 -0.00023 -0.00286 -2.54711 D54 0.01759 -0.00000 -0.00012 -0.00006 -0.00018 0.01741 D55 -3.12247 0.00000 -0.00001 0.00003 0.00002 -3.12245 D56 3.13869 -0.00001 -0.00026 -0.00025 -0.00051 3.13819 D57 -0.00137 -0.00001 -0.00015 -0.00015 -0.00031 -0.00167 D58 0.00520 -0.00000 -0.00006 0.00007 0.00002 0.00522 D59 3.13581 -0.00000 -0.00009 0.00007 -0.00002 3.13579 D60 -3.13794 -0.00001 -0.00016 -0.00002 -0.00019 -3.13812 D61 -0.00733 -0.00001 -0.00020 -0.00002 -0.00022 -0.00755 D62 -0.01847 0.00000 0.00004 0.00008 0.00013 -0.01835 D63 3.11060 -0.00001 -0.00012 -0.00001 -0.00014 3.11046 D64 3.13407 0.00000 0.00008 0.00008 0.00016 3.13423 D65 -0.02005 -0.00001 -0.00009 -0.00001 -0.00010 -0.02015 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.011037 0.001800 NO RMS Displacement 0.002125 0.001200 NO Predicted change in Energy=-1.482393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000674 -0.005697 -0.002748 2 8 0 -0.002675 0.024823 1.421557 3 6 0 1.192957 0.012775 2.071809 4 6 0 1.127336 0.022308 3.470532 5 6 0 2.283193 0.017914 4.226531 6 6 0 3.545373 -0.002493 3.607299 7 6 0 3.595459 -0.051333 2.213178 8 6 0 2.438376 -0.026592 1.443008 9 1 0 2.519640 -0.049530 0.365598 10 1 0 4.564776 -0.096214 1.732048 11 7 0 4.768814 -0.020473 4.297478 12 6 0 4.870215 0.488628 5.462608 13 6 0 6.157136 0.462413 6.181660 14 6 0 6.302276 0.757566 7.547984 15 6 0 7.544524 0.821219 8.170225 16 6 0 8.688530 0.554316 7.436738 17 6 0 8.579426 0.246510 6.081561 18 6 0 7.337871 0.213086 5.468512 19 1 0 7.248529 0.003191 4.411467 20 1 0 9.469557 0.041768 5.499391 21 1 0 9.657117 0.584650 7.918951 22 1 0 7.594498 1.059985 9.222922 23 7 0 5.134225 0.978351 8.414406 24 8 0 5.261713 1.754009 9.355866 25 8 0 4.102574 0.359454 8.166873 26 1 0 4.035460 0.986308 5.953823 27 1 0 2.205320 -0.004401 5.306404 28 1 0 0.153743 0.020469 3.944882 29 1 0 -1.046182 0.011753 -0.301124 30 1 0 0.510484 0.867938 -0.416185 31 1 0 0.469849 -0.918583 -0.377894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424633 0.000000 3 C 2.393509 1.361069 0.000000 4 C 3.651967 2.339920 1.400293 0.000000 5 C 4.806600 3.618441 2.414843 1.381144 0.000000 6 C 5.060325 4.167356 2.809238 2.422029 1.406045 7 C 4.224285 3.684973 2.407511 2.770919 2.404251 8 C 2.835421 2.441686 1.395711 2.414968 2.788201 9 H 2.547466 2.735443 2.162204 3.403569 3.868754 10 H 4.884777 4.579592 3.390646 3.853878 3.382468 11 N 6.421852 5.571362 4.212061 3.734439 2.486930 12 C 7.337577 6.347461 5.024557 4.265556 2.905536 13 C 8.739832 7.797008 6.460350 5.730864 4.362058 14 C 9.865257 8.821702 7.526509 6.629195 5.266134 15 C 11.153981 10.155736 8.842322 7.994103 6.624170 16 C 11.452591 10.582996 9.233598 8.554851 7.184810 17 C 10.521433 9.768175 8.407893 7.899455 6.567796 18 C 9.156244 8.384325 7.024079 6.526796 5.208683 19 H 8.487422 7.843468 6.491845 6.193120 4.968801 20 H 10.952674 10.312720 8.958307 8.585412 7.298258 21 H 12.504989 11.655090 10.303306 9.636484 8.266191 22 H 11.997304 10.938459 9.654780 8.717279 7.366125 23 N 9.908785 8.729083 7.529572 6.435143 5.156464 24 O 10.879933 9.677661 8.523154 7.397907 6.180266 25 O 9.149463 7.903438 6.762829 5.569679 4.353515 26 H 7.263277 6.145927 4.908933 3.943757 2.644195 27 H 5.749217 4.468571 3.389362 2.129129 1.082908 28 H 3.950736 2.528172 2.142062 1.083003 2.147997 29 H 1.087391 2.014127 3.262600 4.353123 5.620003 30 H 1.093368 2.086019 2.717939 4.025192 5.041810 31 H 1.093383 2.085981 2.718705 4.015961 5.036464 6 7 8 9 10 6 C 0.000000 7 C 1.395875 0.000000 8 C 2.431086 1.390185 0.000000 9 H 3.400436 2.137976 1.080713 0.000000 10 H 2.136477 1.083087 2.147084 2.460071 0.000000 11 N 1.404806 2.392075 3.684967 4.529824 2.574645 12 C 2.332076 3.532047 4.726149 5.638646 3.788458 13 C 3.696591 4.751313 6.043437 6.878957 4.758858 14 C 4.869005 6.036666 7.267418 8.157598 6.129679 15 C 6.123072 7.200200 8.488050 9.323082 7.153370 16 C 6.436358 7.320640 8.679095 9.403236 7.069089 17 C 5.614772 6.316093 7.700861 8.335519 5.929008 18 C 4.230087 4.967169 6.345643 7.023108 4.663356 19 H 3.789471 4.263845 5.652452 6.223683 3.793640 20 H 6.219158 6.731485 8.117661 8.640921 6.186177 21 H 7.502566 8.348894 9.717082 10.411480 8.041970 22 H 7.004249 8.146401 9.396452 10.268271 8.162671 23 N 5.157013 6.471729 7.541744 8.525016 6.792118 24 O 6.251172 7.553387 8.588079 9.570613 7.876017 25 O 4.607732 5.989357 6.937503 7.970749 6.467475 26 H 2.593085 3.906754 4.891227 5.882085 4.390378 27 H 2.163956 3.391568 3.870483 4.950999 4.283864 28 H 3.408466 3.853487 3.388383 4.291112 4.936342 29 H 6.029788 5.279254 3.896872 3.628135 5.968945 30 H 5.114354 4.156402 2.823747 2.342998 4.688473 31 H 5.116622 4.151531 2.826026 2.347270 4.679377 11 12 13 14 15 11 N 0.000000 12 C 1.275537 0.000000 13 C 2.389720 1.474412 0.000000 14 C 3.677315 2.543997 1.405355 0.000000 15 C 4.838510 3.820175 2.451117 1.390833 0.000000 16 C 5.054652 4.298957 2.826945 2.397476 1.384915 17 C 4.216040 3.768285 2.433952 2.756264 2.400798 18 C 2.833006 2.483000 1.401742 2.386026 2.777010 19 H 2.482447 2.645171 2.129697 3.361877 3.858114 20 H 4.852365 4.621146 3.408015 3.839371 3.383290 21 H 6.113653 5.381196 3.909346 3.379715 2.140596 22 H 5.780301 4.678475 3.416485 2.136986 1.080591 23 N 4.252090 3.003771 2.509520 1.470978 2.427727 24 O 5.383217 4.112410 3.541975 2.311732 2.736251 25 O 3.944672 2.814072 2.858828 2.319527 3.472789 26 H 2.072413 1.088941 2.197245 2.780670 4.153700 27 H 2.754940 2.714616 4.074413 4.731842 6.114755 28 H 4.628702 4.976723 6.421777 7.164504 8.550928 29 H 7.413660 8.273558 9.701411 10.777967 12.092114 30 H 6.414146 7.328802 8.693716 9.848098 11.099835 31 H 6.414577 7.446806 8.790912 9.982295 11.231575 16 17 18 19 20 16 C 0.000000 17 C 1.393970 0.000000 18 C 2.411355 1.385065 0.000000 19 H 3.395527 2.149349 1.081379 0.000000 20 H 2.150819 1.083132 2.138782 2.473465 0.000000 21 H 1.082410 2.156794 3.394350 4.294395 2.486800 22 H 2.154776 3.391161 3.857290 4.938279 4.291537 23 N 3.710623 4.224591 3.757656 4.630846 5.307505 24 O 4.106749 4.899066 4.668661 5.608911 5.959037 25 O 4.647801 4.939989 4.215415 4.911927 6.001741 26 H 4.902725 4.605566 3.426268 3.697187 5.534263 27 H 6.847080 6.425967 5.139714 5.122005 7.266947 28 H 9.236917 8.695322 7.346444 7.110133 9.444646 29 H 12.447229 11.551888 10.179469 9.539960 12.009481 30 H 11.342274 10.378569 9.037240 8.333983 10.767617 31 H 11.436110 10.432987 9.090152 8.350937 10.791639 21 22 23 24 25 21 H 0.000000 22 H 2.486097 0.000000 23 N 4.566950 2.591005 0.000000 24 O 4.769874 2.437464 1.226477 0.000000 25 O 5.564632 3.714770 1.228254 2.168430 0.000000 26 H 5.968759 4.833134 2.694775 3.696885 2.301095 27 H 7.918438 6.746501 4.382232 5.369515 3.451702 28 H 10.316280 9.181673 6.760131 7.640371 5.790801 29 H 13.507718 12.902232 10.728103 11.665438 9.916529 30 H 12.378031 11.963800 9.968476 10.901939 9.318291 31 H 12.470093 12.118210 10.132092 11.173665 9.372465 26 27 28 29 30 26 H 0.000000 27 H 2.179466 0.000000 28 H 4.476206 2.462382 0.000000 29 H 8.117709 6.482044 4.412308 0.000000 30 H 7.281241 6.031705 4.456948 1.780310 0.000000 31 H 7.512179 6.013221 4.434877 1.780385 1.787394 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.550103 -0.247443 0.279406 2 8 0 5.516990 0.708710 0.060251 3 6 0 4.229949 0.270049 0.000172 4 6 0 3.260752 1.252115 -0.238626 5 6 0 1.923600 0.914147 -0.311848 6 6 0 1.511401 -0.420882 -0.154522 7 6 0 2.491450 -1.394827 0.043979 8 6 0 3.837858 -1.062178 0.139615 9 1 0 4.564835 -1.843489 0.309908 10 1 0 2.181585 -2.428460 0.137062 11 7 0 0.176971 -0.854106 -0.225891 12 6 0 -0.782516 -0.069891 0.076411 13 6 0 -2.180496 -0.531383 -0.004626 14 6 0 -3.296191 0.321110 0.054567 15 6 0 -4.601672 -0.158118 0.076358 16 6 0 -4.827971 -1.522547 0.004868 17 6 0 -3.743830 -2.395854 -0.066739 18 6 0 -2.448225 -1.906189 -0.060381 19 1 0 -1.602433 -2.579479 -0.086784 20 1 0 -3.911876 -3.464666 -0.117478 21 1 0 -5.841972 -1.901243 0.003405 22 1 0 -5.420030 0.545527 0.129746 23 7 0 -3.145564 1.784355 0.056157 24 8 0 -3.985059 2.442844 0.661043 25 8 0 -2.205030 2.271785 -0.565467 26 1 0 -0.613022 0.944577 0.434067 27 1 0 1.196629 1.687429 -0.526873 28 1 0 3.582691 2.276903 -0.376686 29 1 0 7.479171 0.317452 0.291488 30 1 0 6.420940 -0.756213 1.238533 31 1 0 6.583147 -0.985444 -0.526664 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9770909 0.1491179 0.1306568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.7598485729 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.25D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000019 0.000011 -0.000010 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= 18810048. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 349. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2025 1648. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 349. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2425 548. Error on total polarization charges = 0.01255 SCF Done: E(RB3LYP) = -876.034541846 A.U. after 11 cycles NFock= 11 Conv=0.27D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002845 -0.000000174 0.000035446 2 8 -0.000008406 0.000003258 -0.000030334 3 6 0.000036053 -0.000000042 0.000027227 4 6 -0.000022680 -0.000000610 -0.000005809 5 6 -0.000006283 -0.000007859 0.000024153 6 6 -0.000000995 0.000013474 -0.000009285 7 6 0.000015090 0.000001281 0.000013458 8 6 -0.000009558 0.000000333 -0.000040800 9 1 -0.000002483 0.000003981 0.000007733 10 1 -0.000001611 0.000004232 -0.000014256 11 7 0.000003024 -0.000021395 0.000005705 12 6 0.000002605 0.000010985 -0.000015156 13 6 -0.000086191 0.000012202 0.000075709 14 6 0.000045319 -0.000023781 -0.000110147 15 6 -0.000001062 0.000029492 0.000033813 16 6 -0.000008650 0.000017959 0.000054622 17 6 -0.000011985 -0.000013963 -0.000059035 18 6 0.000040326 -0.000011206 0.000005280 19 1 0.000012191 0.000005467 0.000002662 20 1 -0.000005355 0.000004655 0.000005383 21 1 -0.000008645 0.000000924 -0.000002212 22 1 0.000014586 -0.000016079 0.000003333 23 7 0.000032588 0.000018562 0.000023421 24 8 0.000014857 0.000007373 0.000019485 25 8 -0.000050157 -0.000033411 -0.000020365 26 1 0.000004258 -0.000009961 -0.000003476 27 1 0.000002509 0.000003196 -0.000003781 28 1 0.000001307 -0.000003122 0.000008553 29 1 0.000005168 0.000000241 -0.000011328 30 1 -0.000002902 -0.000001821 -0.000008833 31 1 -0.000000070 0.000005809 -0.000011166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110147 RMS 0.000024611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061008 RMS 0.000013204 Search for a local minimum. Step number 9 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 DE= -2.15D-07 DEPred=-1.48D-07 R= 1.45D+00 Trust test= 1.45D+00 RLast= 9.33D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 1 1 -1 0 0 Eigenvalues --- 0.00171 0.00782 0.01414 0.01609 0.01706 Eigenvalues --- 0.01783 0.02002 0.02081 0.02131 0.02157 Eigenvalues --- 0.02162 0.02171 0.02182 0.02190 0.02196 Eigenvalues --- 0.02198 0.02208 0.02217 0.02232 0.02238 Eigenvalues --- 0.02251 0.02254 0.02290 0.02826 0.03434 Eigenvalues --- 0.10089 0.10675 0.11274 0.14357 0.15744 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16020 0.16100 0.16217 Eigenvalues --- 0.21976 0.22016 0.22512 0.22798 0.22885 Eigenvalues --- 0.23422 0.24193 0.24541 0.24943 0.24991 Eigenvalues --- 0.25010 0.25411 0.25960 0.29509 0.33717 Eigenvalues --- 0.34345 0.34553 0.34962 0.35084 0.35590 Eigenvalues --- 0.35631 0.35637 0.35660 0.35698 0.35741 Eigenvalues --- 0.35873 0.36082 0.36198 0.38718 0.40636 Eigenvalues --- 0.41974 0.42483 0.42607 0.44919 0.45338 Eigenvalues --- 0.45627 0.46285 0.46684 0.47197 0.47940 Eigenvalues --- 0.48212 0.48365 0.52391 0.56093 0.75213 Eigenvalues --- 0.90122 0.92429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 RFO step: Lambda=-1.64720886D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.71682 -0.65903 -0.33475 0.27695 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00056388 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69217 -0.00001 -0.00011 -0.00000 -0.00011 2.69206 R2 2.05487 -0.00000 -0.00001 0.00001 0.00000 2.05488 R3 2.06617 -0.00000 0.00000 0.00001 0.00001 2.06618 R4 2.06620 -0.00000 0.00001 0.00001 0.00001 2.06621 R5 2.57205 0.00002 0.00007 0.00001 0.00008 2.57213 R6 2.64617 0.00001 0.00004 -0.00003 0.00001 2.64618 R7 2.63751 0.00000 0.00001 -0.00002 -0.00001 2.63750 R8 2.60998 0.00001 0.00003 0.00000 0.00003 2.61001 R9 2.04658 0.00000 0.00002 -0.00002 0.00000 2.04658 R10 2.65704 0.00002 0.00009 -0.00006 0.00003 2.65707 R11 2.04640 -0.00000 -0.00003 0.00002 -0.00001 2.04639 R12 2.63782 0.00002 0.00004 -0.00002 0.00002 2.63784 R13 2.65470 0.00001 0.00002 0.00001 0.00002 2.65472 R14 2.62707 0.00001 0.00004 -0.00000 0.00004 2.62711 R15 2.04674 0.00000 0.00002 -0.00001 0.00001 2.04675 R16 2.04225 -0.00001 -0.00005 0.00002 -0.00003 2.04222 R17 2.41042 0.00001 -0.00003 0.00003 0.00000 2.41042 R18 2.78623 0.00001 -0.00003 0.00007 0.00004 2.78627 R19 2.05780 -0.00001 -0.00001 -0.00002 -0.00004 2.05776 R20 2.65574 -0.00004 -0.00016 0.00003 -0.00013 2.65560 R21 2.64891 0.00004 0.00013 0.00003 0.00016 2.64906 R22 2.62829 0.00002 0.00007 0.00001 0.00007 2.62837 R23 2.77975 0.00001 0.00018 -0.00004 0.00015 2.77989 R24 2.61711 -0.00003 -0.00005 -0.00002 -0.00007 2.61704 R25 2.04202 -0.00000 -0.00001 -0.00001 -0.00002 2.04200 R26 2.63422 0.00004 0.00012 -0.00000 0.00012 2.63434 R27 2.04546 -0.00001 -0.00004 0.00002 -0.00002 2.04544 R28 2.61739 -0.00002 -0.00005 -0.00002 -0.00007 2.61732 R29 2.04682 -0.00001 -0.00004 0.00001 -0.00002 2.04680 R30 2.04351 -0.00000 -0.00000 -0.00001 -0.00001 2.04350 R31 2.31771 0.00002 0.00003 -0.00001 0.00001 2.31772 R32 2.32106 0.00006 0.00008 0.00000 0.00009 2.32115 A1 1.84693 0.00001 0.00008 0.00002 0.00010 1.84703 A2 1.94076 0.00001 0.00013 -0.00004 0.00009 1.94085 A3 1.94069 0.00001 0.00013 -0.00003 0.00010 1.94079 A4 1.91020 -0.00001 -0.00011 0.00002 -0.00009 1.91010 A5 1.91029 -0.00001 -0.00010 0.00002 -0.00009 1.91021 A6 1.91368 -0.00001 -0.00012 0.00001 -0.00010 1.91357 A7 2.06714 0.00001 0.00007 -0.00003 0.00005 2.06719 A8 2.02193 0.00000 -0.00001 0.00002 0.00000 2.02194 A9 2.17593 -0.00002 -0.00011 0.00001 -0.00010 2.17583 A10 2.08521 0.00002 0.00013 -0.00003 0.00009 2.08531 A11 2.10310 -0.00001 -0.00008 0.00002 -0.00006 2.10304 A12 2.07102 0.00001 0.00011 -0.00001 0.00009 2.07111 A13 2.10899 -0.00000 -0.00003 -0.00000 -0.00004 2.10895 A14 2.10625 -0.00000 -0.00001 0.00000 -0.00001 2.10624 A15 2.07798 0.00000 0.00002 0.00004 0.00005 2.07804 A16 2.09836 -0.00000 -0.00000 -0.00004 -0.00004 2.09832 A17 2.06300 0.00001 0.00004 0.00000 0.00004 2.06304 A18 2.17196 -0.00001 -0.00000 -0.00009 -0.00010 2.17186 A19 2.04765 0.00001 -0.00003 0.00009 0.00006 2.04771 A20 2.12095 -0.00000 -0.00001 -0.00001 -0.00002 2.12093 A21 2.06829 0.00002 0.00012 -0.00001 0.00012 2.06841 A22 2.09385 -0.00001 -0.00011 0.00002 -0.00010 2.09376 A23 2.08703 -0.00001 -0.00007 0.00002 -0.00005 2.08698 A24 2.11396 0.00000 0.00001 -0.00002 -0.00001 2.11395 A25 2.08214 0.00001 0.00005 -0.00000 0.00005 2.08219 A26 2.10935 -0.00002 -0.00004 -0.00010 -0.00014 2.10922 A27 2.10339 0.00001 -0.00007 0.00011 0.00004 2.10343 A28 2.13356 -0.00001 0.00008 -0.00012 -0.00004 2.13352 A29 2.04567 -0.00000 -0.00001 0.00000 -0.00001 2.04566 A30 2.16585 0.00004 0.00026 0.00004 0.00030 2.16615 A31 2.08319 -0.00001 -0.00011 -0.00003 -0.00013 2.08306 A32 2.03196 -0.00003 -0.00017 -0.00001 -0.00018 2.03178 A33 2.13746 0.00004 0.00022 -0.00003 0.00019 2.13765 A34 2.12019 0.00001 0.00000 0.00004 0.00005 2.12023 A35 2.02511 -0.00005 -0.00022 -0.00002 -0.00024 2.02487 A36 2.08522 -0.00001 -0.00010 0.00004 -0.00007 2.08515 A37 2.07974 0.00002 0.00023 -0.00007 0.00016 2.07990 A38 2.11804 -0.00001 -0.00013 0.00004 -0.00010 2.11794 A39 2.08609 -0.00000 -0.00000 -0.00002 -0.00002 2.08607 A40 2.09190 0.00000 -0.00000 0.00002 0.00002 2.09192 A41 2.10520 0.00000 0.00000 -0.00000 0.00000 2.10520 A42 2.10109 -0.00000 -0.00002 0.00002 -0.00000 2.10108 A43 2.09433 -0.00000 0.00000 -0.00001 -0.00001 2.09433 A44 2.08771 0.00000 0.00002 -0.00000 0.00001 2.08772 A45 2.12420 0.00001 0.00008 0.00000 0.00008 2.12428 A46 2.05132 0.00001 0.00008 -0.00003 0.00005 2.05137 A47 2.10760 -0.00002 -0.00016 0.00003 -0.00014 2.10747 A48 2.05388 -0.00001 0.00003 -0.00004 -0.00001 2.05387 A49 2.06306 -0.00000 0.00002 -0.00001 0.00001 2.06307 A50 2.16600 0.00002 -0.00005 0.00005 0.00000 2.16600 D1 -3.14051 -0.00000 -0.00010 -0.00005 -0.00015 -3.14066 D2 -1.06787 -0.00000 -0.00012 -0.00003 -0.00015 -1.06803 D3 1.06996 -0.00000 -0.00009 -0.00007 -0.00016 1.06980 D4 -3.12428 0.00000 0.00005 0.00001 0.00006 -3.12422 D5 0.00099 0.00000 0.00006 0.00002 0.00009 0.00107 D6 -3.13616 0.00000 0.00002 -0.00000 0.00002 -3.13614 D7 0.01879 -0.00000 -0.00000 0.00001 0.00000 0.01879 D8 0.02085 0.00000 0.00001 -0.00001 0.00000 0.02085 D9 -3.10738 -0.00000 -0.00001 -0.00000 -0.00002 -3.10740 D10 -3.12839 0.00000 0.00002 -0.00000 0.00002 -3.12837 D11 0.00098 0.00000 0.00004 0.00000 0.00004 0.00102 D12 -0.00367 0.00000 0.00003 0.00001 0.00004 -0.00363 D13 3.12570 0.00000 0.00005 0.00001 0.00006 3.12576 D14 -0.00522 -0.00000 -0.00003 -0.00001 -0.00004 -0.00525 D15 -3.11001 -0.00000 -0.00016 0.00001 -0.00015 -3.11016 D16 3.12273 -0.00000 -0.00001 -0.00001 -0.00002 3.12271 D17 0.01793 -0.00000 -0.00013 0.00000 -0.00013 0.01780 D18 -0.02701 0.00000 0.00001 0.00002 0.00003 -0.02698 D19 -3.13111 -0.00000 0.00002 -0.00002 -0.00000 -3.13112 D20 3.07735 0.00000 0.00014 0.00001 0.00014 3.07749 D21 -0.02675 0.00000 0.00014 -0.00003 0.00011 -0.02664 D22 0.04467 0.00000 0.00004 -0.00003 0.00001 0.04468 D23 -3.11112 -0.00000 -0.00011 0.00004 -0.00007 -3.11119 D24 -3.13172 0.00000 0.00003 0.00001 0.00004 -3.13169 D25 -0.00433 -0.00000 -0.00011 0.00008 -0.00004 -0.00437 D26 -0.48344 -0.00000 -0.00066 0.00010 -0.00055 -0.48400 D27 2.69534 -0.00001 -0.00065 0.00007 -0.00059 2.69475 D28 -0.02966 -0.00000 -0.00006 0.00001 -0.00005 -0.02970 D29 3.12394 -0.00000 -0.00007 0.00001 -0.00007 3.12387 D30 3.12634 0.00000 0.00009 -0.00006 0.00003 3.12637 D31 -0.00325 0.00000 0.00007 -0.00006 0.00001 -0.00324 D32 3.13875 0.00001 0.00028 0.00011 0.00039 3.13913 D33 -0.04021 0.00001 0.00025 0.00004 0.00030 -0.03991 D34 -2.91685 -0.00001 -0.00010 -0.00006 -0.00016 -2.91702 D35 0.29831 -0.00000 0.00018 -0.00010 0.00007 0.29838 D36 0.26027 -0.00000 -0.00008 0.00000 -0.00008 0.26019 D37 -2.80775 0.00000 0.00020 -0.00004 0.00016 -2.80759 D38 -3.05472 0.00001 0.00024 0.00004 0.00028 -3.05444 D39 0.11965 0.00001 0.00033 -0.00001 0.00032 0.11997 D40 0.01527 0.00000 -0.00003 0.00008 0.00005 0.01533 D41 -3.09354 0.00000 0.00006 0.00003 0.00009 -3.09345 D42 3.08167 -0.00000 -0.00032 0.00002 -0.00031 3.08136 D43 -0.04753 0.00000 -0.00004 -0.00009 -0.00013 -0.04767 D44 0.00810 -0.00000 -0.00008 -0.00002 -0.00011 0.00799 D45 -3.12110 0.00000 0.00020 -0.00014 0.00007 -3.12104 D46 -0.02824 0.00000 0.00013 -0.00008 0.00006 -0.02819 D47 3.13370 0.00001 0.00052 -0.00019 0.00033 3.13403 D48 3.08224 0.00000 0.00005 -0.00003 0.00003 3.08226 D49 -0.03900 0.00001 0.00044 -0.00014 0.00030 -0.03870 D50 -2.60034 -0.00001 -0.00141 -0.00015 -0.00155 -2.60190 D51 0.56371 -0.00000 -0.00153 -0.00003 -0.00156 0.56215 D52 0.57203 -0.00001 -0.00133 -0.00020 -0.00153 0.57050 D53 -2.54711 -0.00001 -0.00145 -0.00007 -0.00153 -2.54864 D54 0.01741 -0.00000 -0.00012 0.00001 -0.00011 0.01730 D55 -3.12245 0.00000 0.00008 -0.00010 -0.00002 -3.12248 D56 3.13819 -0.00001 -0.00051 0.00012 -0.00039 3.13780 D57 -0.00167 -0.00000 -0.00031 0.00001 -0.00030 -0.00197 D58 0.00522 0.00000 0.00000 0.00005 0.00005 0.00527 D59 3.13579 0.00000 -0.00000 0.00002 0.00001 3.13580 D60 -3.13812 -0.00000 -0.00020 0.00016 -0.00004 -3.13816 D61 -0.00755 -0.00000 -0.00020 0.00013 -0.00008 -0.00763 D62 -0.01835 0.00000 0.00010 -0.00004 0.00006 -0.01829 D63 3.11046 -0.00000 -0.00019 0.00007 -0.00012 3.11034 D64 3.13423 0.00000 0.00011 -0.00001 0.00010 3.13432 D65 -0.02015 -0.00000 -0.00019 0.00011 -0.00008 -0.02023 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002324 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-7.373551D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000566 -0.005165 -0.002809 2 8 0 -0.002614 0.025107 1.421442 3 6 0 1.193000 0.012760 2.071810 4 6 0 1.127270 0.021981 3.470533 5 6 0 2.283124 0.017292 4.226563 6 6 0 3.545323 -0.003155 3.607333 7 6 0 3.595472 -0.051687 2.213194 8 6 0 2.438397 -0.026595 1.442982 9 1 0 2.519635 -0.049236 0.365581 10 1 0 4.564758 -0.096535 1.731984 11 7 0 4.768699 -0.021424 4.297645 12 6 0 4.870016 0.488016 5.462637 13 6 0 6.156881 0.462054 6.181841 14 6 0 6.302305 0.757723 7.547951 15 6 0 7.544613 0.821861 8.170111 16 6 0 8.688548 0.554960 7.436588 17 6 0 8.579292 0.246544 6.081497 18 6 0 7.337681 0.212606 5.468679 19 1 0 7.248369 0.002343 4.411713 20 1 0 9.469372 0.041781 5.499281 21 1 0 9.657190 0.585666 7.918640 22 1 0 7.594751 1.060719 9.222766 23 7 0 5.134412 0.978625 8.414687 24 8 0 5.262548 1.753380 9.356813 25 8 0 4.102245 0.360684 8.166684 26 1 0 4.035237 0.985884 5.953577 27 1 0 2.205285 -0.005123 5.306432 28 1 0 0.153683 0.020153 3.944898 29 1 0 -1.046036 0.012344 -0.301326 30 1 0 0.510596 0.868514 -0.416168 31 1 0 0.469955 -0.917958 -0.378200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424574 0.000000 3 C 2.393526 1.361111 0.000000 4 C 3.651966 2.339962 1.400296 0.000000 5 C 4.806593 3.618475 2.414819 1.381160 0.000000 6 C 5.060283 4.167346 2.809183 2.422050 1.406062 7 C 4.224255 3.684969 2.407492 2.770984 2.404303 8 C 2.835369 2.441654 1.395704 2.415031 2.788253 9 H 2.547365 2.735344 2.162180 3.403598 3.868791 10 H 4.884674 4.579533 3.390602 3.853949 3.382563 11 N 6.421843 5.571368 4.212022 3.734435 2.486892 12 C 7.337364 6.347288 5.024343 4.265421 2.905421 13 C 8.739700 7.796903 6.460212 5.730780 4.361985 14 C 9.865200 8.821726 7.526493 6.629302 5.266277 15 C 11.153937 10.155786 8.842336 7.994256 6.624361 16 C 11.452470 10.582959 9.233529 8.554916 7.184901 17 C 10.521222 9.768023 8.407708 7.899380 6.567729 18 C 9.156117 8.384224 7.023942 6.526724 5.208603 19 H 8.487351 7.843404 6.491744 6.193065 4.968718 20 H 10.952394 10.312496 8.958054 8.585271 7.298121 21 H 12.504827 11.655026 10.303211 9.636542 8.266277 22 H 11.997342 10.938607 9.654885 8.717539 7.366422 23 N 9.909092 8.729474 7.529921 6.435606 5.156975 24 O 10.880964 9.678790 8.524215 7.399092 6.181459 25 O 9.149182 7.903213 6.762562 5.569474 4.353353 26 H 7.262811 6.145533 4.908502 3.943461 2.643983 27 H 5.749245 4.468655 3.389368 2.129172 1.082903 28 H 3.950801 2.528297 2.142123 1.083004 2.147991 29 H 1.087394 2.014155 3.262676 4.353190 5.620063 30 H 1.093374 2.086033 2.718093 4.025339 5.041963 31 H 1.093389 2.086002 2.718746 4.016004 5.036478 6 7 8 9 10 6 C 0.000000 7 C 1.395885 0.000000 8 C 2.431100 1.390208 0.000000 9 H 3.400458 2.138014 1.080697 0.000000 10 H 2.136563 1.083092 2.147050 2.460046 0.000000 11 N 1.404818 2.392136 3.685028 4.529922 2.574849 12 C 2.331998 3.531943 4.726015 5.638521 3.788490 13 C 3.696586 4.751306 6.043400 6.878943 4.759002 14 C 4.869123 6.036698 7.267433 8.157587 6.129788 15 C 6.123227 7.200254 8.488084 9.323084 7.153493 16 C 6.436416 7.320607 8.679049 9.403174 7.069130 17 C 5.614685 6.315946 7.700715 8.335384 5.928950 18 C 4.230028 4.967108 6.345584 7.023086 4.663428 19 H 3.789407 4.263808 5.652435 6.223726 3.793743 20 H 6.218991 6.731256 8.117441 8.640718 6.186024 21 H 7.502600 8.348818 9.716994 10.411364 8.041951 22 H 7.004484 8.146520 9.396557 10.268327 8.162837 23 N 5.157495 6.472125 7.542124 8.525355 6.792569 24 O 6.252263 7.554383 8.589113 9.571585 7.876999 25 O 4.607627 5.989234 6.937330 7.970565 6.467483 26 H 2.592889 3.906458 4.890856 5.881685 4.390202 27 H 2.163942 3.391594 3.870535 4.951037 4.283941 28 H 3.408477 3.853554 3.388464 4.291160 4.936415 29 H 6.029795 5.279252 3.896845 3.628025 5.968854 30 H 5.114483 4.156534 2.823841 2.342997 4.688508 31 H 5.116563 4.151458 2.825950 2.347141 4.679212 11 12 13 14 15 11 N 0.000000 12 C 1.275540 0.000000 13 C 2.389769 1.474432 0.000000 14 C 3.677433 2.544156 1.405285 0.000000 15 C 4.838679 3.820384 2.451219 1.390872 0.000000 16 C 5.054740 4.299087 2.827076 2.397430 1.384875 17 C 4.215988 3.768292 2.434048 2.756168 2.400803 18 C 2.832977 2.482993 1.401825 2.385902 2.777002 19 H 2.482406 2.645162 2.129797 3.361789 3.858099 20 H 4.852242 4.621098 3.408096 3.839263 3.383276 21 H 6.113715 5.381312 3.909465 3.379685 2.140563 22 H 5.780521 4.678754 3.416591 2.137108 1.080579 23 N 4.252515 3.004197 2.509560 1.471055 2.427645 24 O 5.384143 4.113372 3.542287 2.311797 2.735655 25 O 3.944570 2.813815 2.858567 2.319641 3.473124 26 H 2.072378 1.088922 2.197243 2.780951 4.153992 27 H 2.754816 2.714476 4.074274 4.732010 6.114980 28 H 4.628664 4.976568 6.421649 7.164604 8.551082 29 H 7.413691 8.273403 9.701325 10.777980 12.092138 30 H 6.414317 7.328689 8.693645 9.848014 11.099719 31 H 6.414553 7.446655 8.790887 9.982388 11.231712 16 17 18 19 20 16 C 0.000000 17 C 1.394033 0.000000 18 C 2.411372 1.385026 0.000000 19 H 3.395493 2.149226 1.081372 0.000000 20 H 2.150860 1.083119 2.138744 2.473301 0.000000 21 H 1.082398 2.156841 3.394349 4.294325 2.486843 22 H 2.154673 3.391131 3.857272 4.938257 4.291478 23 N 3.710533 4.224561 3.757678 4.630955 5.307462 24 O 4.106208 4.898881 4.668805 5.609245 5.958816 25 O 4.648113 4.940139 4.215353 4.911854 6.001899 26 H 4.902889 4.605586 3.426255 3.697150 5.534216 27 H 6.847186 6.425888 5.139574 5.121843 7.266798 28 H 9.236982 8.695240 7.346344 7.110049 9.444503 29 H 12.447163 11.551719 10.179379 9.539915 12.009234 30 H 11.342090 10.378360 9.037186 8.334043 10.767344 31 H 11.436156 10.432885 9.090095 8.350874 10.791449 21 22 23 24 25 21 H 0.000000 22 H 2.485976 0.000000 23 N 4.566838 2.590946 0.000000 24 O 4.769148 2.436579 1.226484 0.000000 25 O 5.565030 3.715233 1.228301 2.168481 0.000000 26 H 5.968920 4.833564 2.695423 3.698291 2.300698 27 H 7.918558 6.746855 4.382785 5.370734 3.451568 28 H 10.316350 9.181948 6.760573 7.641557 5.790560 29 H 13.507612 12.902349 10.728491 11.666579 9.916317 30 H 12.377771 11.963748 9.968742 10.902990 9.317897 31 H 12.470113 12.118434 10.132574 11.174769 9.372487 26 27 28 29 30 26 H 0.000000 27 H 2.179362 0.000000 28 H 4.475923 2.462414 0.000000 29 H 8.117322 6.482155 4.412460 0.000000 30 H 7.280832 6.031862 4.457130 1.780258 0.000000 31 H 7.511807 6.013291 4.435004 1.780338 1.787338 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.550071 -0.247292 0.280098 2 8 0 5.517027 0.708779 0.060645 3 6 0 4.229954 0.270119 0.000253 4 6 0 3.260834 1.252175 -0.238918 5 6 0 1.923699 0.914138 -0.312440 6 6 0 1.511527 -0.420914 -0.155095 7 6 0 2.491545 -1.394829 0.043777 8 6 0 3.837934 -1.062113 0.139769 9 1 0 4.564917 -1.843322 0.310398 10 1 0 2.181785 -2.428492 0.136949 11 7 0 0.177086 -0.854092 -0.226773 12 6 0 -0.782303 -0.069869 0.075831 13 6 0 -2.180362 -0.531223 -0.004984 14 6 0 -3.296169 0.320972 0.054711 15 6 0 -4.601662 -0.158315 0.077000 16 6 0 -4.827845 -1.522726 0.005577 17 6 0 -3.743580 -2.395932 -0.066595 18 6 0 -2.448072 -1.906115 -0.060792 19 1 0 -1.602303 -2.579410 -0.087524 20 1 0 -3.911524 -3.464750 -0.117302 21 1 0 -5.841790 -1.901541 0.004515 22 1 0 -5.420134 0.545175 0.130451 23 7 0 -3.145933 1.784335 0.056303 24 8 0 -3.986300 2.442655 0.660177 25 8 0 -2.204799 2.271978 -0.564337 26 1 0 -0.612645 0.944487 0.433673 27 1 0 1.196697 1.687345 -0.527607 28 1 0 3.582728 2.276973 -0.377014 29 1 0 7.479192 0.317519 0.292251 30 1 0 6.420846 -0.755964 1.239276 31 1 0 6.583318 -0.985477 -0.525803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9771114 0.1491123 0.1306518 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.7495662544 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.25D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000005 0.000005 -0.000017 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= 18795027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 2025. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2280 1614. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 76. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1920 755. Error on total polarization charges = 0.01254 SCF Done: E(RB3LYP) = -876.034541930 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0039 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002835 -0.000000046 -0.000010144 2 8 -0.000001968 0.000001857 0.000006343 3 6 0.000000947 -0.000000343 0.000000609 4 6 -0.000001433 -0.000000501 -0.000002658 5 6 -0.000000586 -0.000002731 -0.000000851 6 6 -0.000010308 0.000001506 -0.000006821 7 6 0.000003290 0.000001750 0.000002278 8 6 0.000001600 0.000000618 0.000001667 9 1 0.000001513 0.000002905 -0.000000643 10 1 0.000000468 0.000002338 -0.000001395 11 7 0.000010688 -0.000002856 0.000001131 12 6 0.000006868 0.000008412 0.000004763 13 6 -0.000007660 -0.000003357 0.000002457 14 6 -0.000014252 0.000000886 0.000004836 15 6 0.000011494 -0.000002402 -0.000004103 16 6 -0.000003520 0.000001714 0.000008097 17 6 -0.000005263 0.000001714 -0.000004999 18 6 0.000005823 -0.000000775 -0.000000803 19 1 -0.000000717 0.000001845 -0.000000484 20 1 0.000000456 0.000001451 0.000000587 21 1 -0.000000374 0.000000660 -0.000000100 22 1 -0.000003435 -0.000001784 0.000000797 23 7 0.000015000 -0.000003389 -0.000005573 24 8 -0.000008359 -0.000004103 0.000004079 25 8 -0.000006841 -0.000003433 0.000002310 26 1 0.000003770 -0.000001115 0.000000817 27 1 -0.000001709 -0.000003318 -0.000002192 28 1 0.000000086 -0.000002049 0.000000297 29 1 0.000001277 0.000000500 0.000000353 30 1 -0.000000536 0.000001773 0.000000404 31 1 0.000000847 0.000002271 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015000 RMS 0.000004375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012466 RMS 0.000002610 Search for a local minimum. Step number 10 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 3 2 4 5 6 7 8 9 10 DE= -8.47D-08 DEPred=-7.37D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.47D-03 DXMaxT set to 1.50D-01 ITU= 0 0 0 0 0 1 1 -1 0 0 Eigenvalues --- 0.00143 0.00725 0.01409 0.01556 0.01705 Eigenvalues --- 0.01780 0.02003 0.02085 0.02130 0.02141 Eigenvalues --- 0.02162 0.02171 0.02182 0.02185 0.02196 Eigenvalues --- 0.02198 0.02211 0.02217 0.02237 0.02241 Eigenvalues --- 0.02252 0.02271 0.02287 0.02906 0.03610 Eigenvalues --- 0.10088 0.10674 0.11285 0.14365 0.15580 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16002 0.16017 0.16026 0.16122 0.16320 Eigenvalues --- 0.21894 0.22026 0.22493 0.22829 0.22843 Eigenvalues --- 0.23235 0.24002 0.24485 0.24948 0.24984 Eigenvalues --- 0.25013 0.25558 0.26153 0.30041 0.33655 Eigenvalues --- 0.34346 0.34497 0.35011 0.35083 0.35581 Eigenvalues --- 0.35626 0.35637 0.35659 0.35673 0.35764 Eigenvalues --- 0.35853 0.36055 0.36322 0.38004 0.40648 Eigenvalues --- 0.42012 0.42328 0.42498 0.44845 0.45192 Eigenvalues --- 0.45507 0.46092 0.46719 0.47313 0.48190 Eigenvalues --- 0.48357 0.48521 0.52364 0.55581 0.75190 Eigenvalues --- 0.89230 0.92178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-3.45319216D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.90572 0.26288 -0.16861 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028802 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69206 0.00001 -0.00002 0.00003 0.00001 2.69207 R2 2.05488 -0.00000 -0.00000 -0.00000 -0.00000 2.05487 R3 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R4 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06620 R5 2.57213 0.00000 0.00001 -0.00000 0.00001 2.57213 R6 2.64618 -0.00000 0.00000 -0.00001 -0.00000 2.64617 R7 2.63750 0.00000 0.00000 0.00000 0.00000 2.63750 R8 2.61001 0.00000 0.00000 0.00000 0.00000 2.61002 R9 2.04658 0.00000 0.00000 -0.00000 0.00000 2.04658 R10 2.65707 0.00000 0.00001 -0.00000 0.00001 2.65708 R11 2.04639 -0.00000 -0.00000 -0.00000 -0.00000 2.04638 R12 2.63784 -0.00000 0.00000 -0.00001 -0.00000 2.63784 R13 2.65472 0.00001 0.00000 0.00003 0.00003 2.65475 R14 2.62711 -0.00000 0.00000 -0.00000 0.00000 2.62711 R15 2.04675 0.00000 0.00000 -0.00000 0.00000 2.04675 R16 2.04222 0.00000 -0.00000 0.00000 -0.00000 2.04222 R17 2.41042 0.00000 -0.00001 0.00001 -0.00000 2.41042 R18 2.78627 -0.00001 0.00001 -0.00002 -0.00001 2.78626 R19 2.05776 -0.00000 0.00001 -0.00001 -0.00000 2.05776 R20 2.65560 -0.00000 -0.00001 0.00001 -0.00001 2.65560 R21 2.64906 0.00000 -0.00000 0.00001 0.00000 2.64907 R22 2.62837 0.00001 0.00000 0.00001 0.00001 2.62838 R23 2.77989 -0.00000 0.00002 -0.00003 -0.00001 2.77988 R24 2.61704 -0.00000 0.00000 -0.00001 -0.00001 2.61703 R25 2.04200 -0.00000 -0.00000 -0.00000 -0.00000 2.04200 R26 2.63434 0.00000 0.00000 0.00001 0.00001 2.63435 R27 2.04544 -0.00000 -0.00000 0.00000 -0.00000 2.04543 R28 2.61732 -0.00001 0.00001 -0.00001 -0.00000 2.61732 R29 2.04680 0.00000 -0.00000 0.00000 -0.00000 2.04680 R30 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R31 2.31772 0.00000 -0.00000 0.00001 0.00000 2.31772 R32 2.32115 0.00000 -0.00000 0.00001 0.00001 2.32116 A1 1.84703 -0.00000 0.00001 -0.00002 -0.00001 1.84703 A2 1.94085 0.00000 0.00002 -0.00001 0.00001 1.94086 A3 1.94079 0.00000 0.00002 -0.00001 0.00001 1.94079 A4 1.91010 0.00000 -0.00001 0.00001 -0.00000 1.91010 A5 1.91021 0.00000 -0.00001 0.00001 -0.00000 1.91020 A6 1.91357 0.00000 -0.00002 0.00002 0.00000 1.91357 A7 2.06719 -0.00000 0.00001 -0.00001 0.00000 2.06719 A8 2.02194 -0.00000 -0.00000 0.00000 -0.00000 2.02194 A9 2.17583 0.00000 -0.00001 0.00001 -0.00000 2.17583 A10 2.08531 -0.00000 0.00001 -0.00001 0.00000 2.08531 A11 2.10304 -0.00000 -0.00001 0.00000 -0.00001 2.10303 A12 2.07111 0.00000 0.00000 0.00001 0.00001 2.07112 A13 2.10895 -0.00000 0.00000 -0.00001 -0.00001 2.10895 A14 2.10624 0.00000 -0.00000 0.00001 0.00000 2.10625 A15 2.07804 -0.00000 0.00001 -0.00001 -0.00001 2.07803 A16 2.09832 0.00000 -0.00000 0.00001 0.00000 2.09832 A17 2.06304 -0.00000 0.00001 -0.00000 0.00000 2.06304 A18 2.17186 0.00001 -0.00001 0.00001 0.00000 2.17187 A19 2.04771 -0.00000 0.00000 -0.00001 -0.00001 2.04770 A20 2.12093 -0.00000 -0.00000 -0.00000 -0.00001 2.12093 A21 2.06841 0.00000 0.00001 0.00001 0.00002 2.06842 A22 2.09376 -0.00000 -0.00000 -0.00001 -0.00001 2.09375 A23 2.08698 0.00000 -0.00001 0.00001 0.00000 2.08699 A24 2.11395 -0.00000 0.00000 -0.00000 0.00000 2.11395 A25 2.08219 -0.00000 0.00000 -0.00001 -0.00001 2.08218 A26 2.10922 0.00001 0.00000 0.00002 0.00002 2.10923 A27 2.10343 -0.00000 -0.00002 0.00001 -0.00002 2.10341 A28 2.13352 0.00000 0.00002 0.00000 0.00003 2.13355 A29 2.04566 -0.00000 0.00000 -0.00001 -0.00001 2.04566 A30 2.16615 0.00000 0.00002 -0.00000 0.00002 2.16617 A31 2.08306 -0.00000 -0.00003 -0.00001 -0.00003 2.08303 A32 2.03178 0.00000 0.00000 0.00001 0.00001 2.03179 A33 2.13765 -0.00001 0.00001 -0.00002 -0.00001 2.13764 A34 2.12023 0.00000 -0.00001 0.00000 -0.00001 2.12022 A35 2.02487 0.00000 0.00001 0.00001 0.00002 2.02490 A36 2.08515 0.00000 -0.00001 0.00001 0.00000 2.08516 A37 2.07990 -0.00000 0.00001 -0.00002 -0.00001 2.07989 A38 2.11794 0.00000 -0.00000 0.00001 0.00001 2.11795 A39 2.08607 0.00000 0.00000 -0.00000 0.00000 2.08607 A40 2.09192 0.00000 -0.00000 0.00001 0.00000 2.09192 A41 2.10520 -0.00000 0.00000 -0.00001 -0.00001 2.10520 A42 2.10108 -0.00000 -0.00000 0.00000 -0.00000 2.10108 A43 2.09433 -0.00000 0.00000 -0.00000 0.00000 2.09433 A44 2.08772 0.00000 0.00000 -0.00000 0.00000 2.08773 A45 2.12428 -0.00000 -0.00000 -0.00000 -0.00000 2.12428 A46 2.05137 -0.00000 0.00000 0.00000 0.00000 2.05137 A47 2.10747 0.00000 -0.00000 0.00000 0.00000 2.10747 A48 2.05387 0.00001 0.00001 0.00002 0.00003 2.05390 A49 2.06307 0.00000 0.00000 -0.00000 0.00000 2.06307 A50 2.16600 -0.00001 -0.00001 -0.00002 -0.00003 2.16598 D1 -3.14066 -0.00000 -0.00000 -0.00004 -0.00004 -3.14070 D2 -1.06803 -0.00000 -0.00001 -0.00004 -0.00004 -1.06807 D3 1.06980 0.00000 -0.00000 -0.00003 -0.00003 1.06977 D4 -3.12422 0.00000 0.00003 0.00004 0.00007 -3.12415 D5 0.00107 0.00000 0.00003 0.00002 0.00005 0.00112 D6 -3.13614 -0.00000 0.00000 -0.00002 -0.00002 -3.13616 D7 0.01879 0.00000 0.00000 0.00000 0.00001 0.01880 D8 0.02085 -0.00000 0.00000 -0.00000 0.00000 0.02085 D9 -3.10740 0.00000 0.00000 0.00002 0.00002 -3.10737 D10 -3.12837 0.00000 0.00000 0.00001 0.00001 -3.12836 D11 0.00102 0.00000 -0.00000 0.00002 0.00002 0.00104 D12 -0.00363 -0.00000 0.00000 -0.00001 -0.00001 -0.00364 D13 3.12576 -0.00000 -0.00000 0.00000 -0.00000 3.12576 D14 -0.00525 0.00000 -0.00000 0.00002 0.00002 -0.00523 D15 -3.11016 0.00000 -0.00000 0.00004 0.00004 -3.11012 D16 3.12271 0.00000 -0.00000 0.00000 -0.00000 3.12270 D17 0.01780 0.00000 -0.00000 0.00002 0.00002 0.01782 D18 -0.02698 -0.00000 -0.00000 -0.00003 -0.00003 -0.02701 D19 -3.13112 0.00000 0.00002 0.00002 0.00003 -3.13108 D20 3.07749 -0.00000 -0.00000 -0.00005 -0.00005 3.07744 D21 -0.02664 0.00000 0.00002 -0.00000 0.00002 -0.02662 D22 0.04468 0.00000 0.00001 0.00002 0.00002 0.04470 D23 -3.11119 0.00000 -0.00000 0.00003 0.00002 -3.11117 D24 -3.13169 -0.00000 -0.00001 -0.00003 -0.00004 -3.13172 D25 -0.00437 -0.00000 -0.00002 -0.00002 -0.00004 -0.00441 D26 -0.48400 -0.00000 -0.00012 -0.00018 -0.00030 -0.48429 D27 2.69475 -0.00000 -0.00010 -0.00013 -0.00023 2.69452 D28 -0.02970 0.00000 -0.00001 0.00000 -0.00000 -0.02970 D29 3.12387 -0.00000 -0.00000 -0.00001 -0.00001 3.12386 D30 3.12637 -0.00000 0.00000 -0.00001 -0.00000 3.12637 D31 -0.00324 -0.00000 0.00001 -0.00002 -0.00001 -0.00325 D32 3.13913 -0.00000 -0.00004 -0.00006 -0.00010 3.13903 D33 -0.03991 -0.00000 0.00002 -0.00009 -0.00008 -0.03999 D34 -2.91702 0.00000 0.00061 -0.00003 0.00057 -2.91644 D35 0.29838 0.00000 0.00062 -0.00002 0.00060 0.29898 D36 0.26019 -0.00000 0.00055 0.00000 0.00055 0.26074 D37 -2.80759 -0.00000 0.00057 0.00001 0.00058 -2.80702 D38 -3.05444 0.00000 -0.00000 0.00005 0.00005 -3.05439 D39 0.11997 0.00000 0.00004 0.00007 0.00011 0.12008 D40 0.01533 0.00000 -0.00002 0.00004 0.00002 0.01535 D41 -3.09345 0.00000 0.00002 0.00006 0.00008 -3.09337 D42 3.08136 -0.00000 -0.00002 -0.00003 -0.00005 3.08131 D43 -0.04767 -0.00000 0.00001 -0.00003 -0.00002 -0.04769 D44 0.00799 -0.00000 -0.00001 -0.00002 -0.00003 0.00796 D45 -3.12104 -0.00000 0.00002 -0.00002 -0.00000 -3.12104 D46 -0.02819 -0.00000 0.00003 -0.00002 0.00001 -0.02818 D47 3.13403 -0.00000 0.00006 -0.00003 0.00003 3.13407 D48 3.08226 -0.00000 -0.00001 -0.00004 -0.00005 3.08221 D49 -0.03870 -0.00000 0.00002 -0.00005 -0.00003 -0.03873 D50 -2.60190 -0.00000 -0.00036 0.00001 -0.00035 -2.60225 D51 0.56215 -0.00000 -0.00038 0.00001 -0.00036 0.56179 D52 0.57050 0.00000 -0.00032 0.00003 -0.00029 0.57021 D53 -2.54864 -0.00000 -0.00034 0.00004 -0.00030 -2.54894 D54 0.01730 -0.00000 -0.00002 -0.00001 -0.00003 0.01727 D55 -3.12248 -0.00000 0.00000 -0.00002 -0.00001 -3.12249 D56 3.13780 -0.00000 -0.00005 -0.00000 -0.00005 3.13775 D57 -0.00197 -0.00000 -0.00002 -0.00001 -0.00004 -0.00201 D58 0.00527 0.00000 -0.00000 0.00002 0.00002 0.00529 D59 3.13580 0.00000 -0.00000 0.00002 0.00002 3.13582 D60 -3.13816 0.00000 -0.00003 0.00003 0.00000 -3.13816 D61 -0.00763 0.00000 -0.00003 0.00003 0.00000 -0.00762 D62 -0.01829 0.00000 0.00002 -0.00000 0.00001 -0.01828 D63 3.11034 -0.00000 -0.00001 -0.00000 -0.00002 3.11033 D64 3.13432 -0.00000 0.00002 -0.00001 0.00001 3.13434 D65 -0.02023 -0.00000 -0.00001 -0.00001 -0.00002 -0.02025 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-4.660196D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4246 -DE/DX = 0.0 ! ! R2 R(1,29) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3957 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3812 -DE/DX = 0.0 ! ! R9 R(4,28) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4061 -DE/DX = 0.0 ! ! R11 R(5,27) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4048 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2755 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4744 -DE/DX = 0.0 ! ! R19 R(12,26) 1.0889 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4053 -DE/DX = 0.0 ! ! R21 R(13,18) 1.4018 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3909 -DE/DX = 0.0 ! ! R23 R(14,23) 1.4711 -DE/DX = 0.0 ! ! R24 R(15,16) 1.3849 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0806 -DE/DX = 0.0 ! ! R26 R(16,17) 1.394 -DE/DX = 0.0 ! ! R27 R(16,21) 1.0824 -DE/DX = 0.0 ! ! R28 R(17,18) 1.385 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0831 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0814 -DE/DX = 0.0 ! ! R31 R(23,24) 1.2265 -DE/DX = 0.0 ! ! R32 R(23,25) 1.2283 -DE/DX = 0.0 ! ! A1 A(2,1,29) 105.8272 -DE/DX = 0.0 ! ! A2 A(2,1,30) 111.2024 -DE/DX = 0.0 ! ! A3 A(2,1,31) 111.199 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.4407 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.4469 -DE/DX = 0.0 ! ! A6 A(30,1,31) 109.6396 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4413 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.8485 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.6657 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.4793 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4953 -DE/DX = 0.0 ! ! A12 A(3,4,28) 118.666 -DE/DX = 0.0 ! ! A13 A(5,4,28) 120.8342 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.6789 -DE/DX = 0.0 ! ! A15 A(4,5,27) 119.0629 -DE/DX = 0.0 ! ! A16 A(6,5,27) 120.2246 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.2036 -DE/DX = 0.0 ! ! A18 A(5,6,11) 124.4386 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.3249 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.5205 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.511 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9634 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5752 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1204 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.3007 -DE/DX = 0.0 ! ! A26 A(6,11,12) 120.8491 -DE/DX = 0.0 ! ! A27 A(11,12,13) 120.5176 -DE/DX = 0.0 ! ! A28 A(11,12,26) 122.2415 -DE/DX = 0.0 ! ! A29 A(13,12,26) 117.208 -DE/DX = 0.0 ! ! A30 A(12,13,14) 124.1112 -DE/DX = 0.0 ! ! A31 A(12,13,18) 119.3507 -DE/DX = 0.0 ! ! A32 A(14,13,18) 116.4123 -DE/DX = 0.0 ! ! A33 A(13,14,15) 122.4782 -DE/DX = 0.0 ! ! A34 A(13,14,23) 121.4803 -DE/DX = 0.0 ! ! A35 A(15,14,23) 116.0168 -DE/DX = 0.0 ! ! A36 A(14,15,16) 119.4704 -DE/DX = 0.0 ! ! A37 A(14,15,22) 119.1694 -DE/DX = 0.0 ! ! A38 A(16,15,22) 121.3493 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.5229 -DE/DX = 0.0 ! ! A40 A(15,16,21) 119.858 -DE/DX = 0.0 ! ! A41 A(17,16,21) 120.6191 -DE/DX = 0.0 ! ! A42 A(16,17,18) 120.3831 -DE/DX = 0.0 ! ! A43 A(16,17,20) 119.9961 -DE/DX = 0.0 ! ! A44 A(18,17,20) 119.6178 -DE/DX = 0.0 ! ! A45 A(13,18,17) 121.7123 -DE/DX = 0.0 ! ! A46 A(13,18,19) 117.5348 -DE/DX = 0.0 ! ! A47 A(17,18,19) 120.749 -DE/DX = 0.0 ! ! A48 A(14,23,24) 117.6781 -DE/DX = 0.0 ! ! A49 A(14,23,25) 118.2054 -DE/DX = 0.0 ! ! A50 A(24,23,25) 124.1029 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.9464 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) -61.1934 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) 61.295 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.0046 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0614 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.6876 -DE/DX = 0.0 ! ! D7 D(2,3,4,28) 1.0768 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 1.1949 -DE/DX = 0.0 ! ! D9 D(8,3,4,28) -178.0407 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.2422 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0586 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.2078 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.093 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.301 -DE/DX = 0.0 ! ! D15 D(3,4,5,27) -178.1988 -DE/DX = 0.0 ! ! D16 D(28,4,5,6) 178.9179 -DE/DX = 0.0 ! ! D17 D(28,4,5,27) 1.0201 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -1.5459 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.3997 -DE/DX = 0.0 ! ! D20 D(27,5,6,7) 176.3274 -DE/DX = 0.0 ! ! D21 D(27,5,6,11) -1.5263 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 2.56 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.2581 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.4324 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2504 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -27.7309 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) 154.3981 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) -1.7018 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 178.9846 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) 179.1279 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) -0.1856 -DE/DX = 0.0 ! ! D32 D(6,11,12,13) 179.8591 -DE/DX = 0.0 ! ! D33 D(6,11,12,26) -2.2868 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -167.1329 -DE/DX = 0.0 ! ! D35 D(11,12,13,18) 17.0959 -DE/DX = 0.0 ! ! D36 D(26,12,13,14) 14.9079 -DE/DX = 0.0 ! ! D37 D(26,12,13,18) -160.8633 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) -175.0065 -DE/DX = 0.0 ! ! D39 D(12,13,14,23) 6.8738 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) 0.8781 -DE/DX = 0.0 ! ! D41 D(18,13,14,23) -177.2416 -DE/DX = 0.0 ! ! D42 D(12,13,18,17) 176.549 -DE/DX = 0.0 ! ! D43 D(12,13,18,19) -2.7311 -DE/DX = 0.0 ! ! D44 D(14,13,18,17) 0.4578 -DE/DX = 0.0 ! ! D45 D(14,13,18,19) -178.8223 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) -1.615 -DE/DX = 0.0 ! ! D47 D(13,14,15,22) 179.5669 -DE/DX = 0.0 ! ! D48 D(23,14,15,16) 176.6007 -DE/DX = 0.0 ! ! D49 D(23,14,15,22) -2.2174 -DE/DX = 0.0 ! ! D50 D(13,14,23,24) -149.0778 -DE/DX = 0.0 ! ! D51 D(13,14,23,25) 32.2088 -DE/DX = 0.0 ! ! D52 D(15,14,23,24) 32.6872 -DE/DX = 0.0 ! ! D53 D(15,14,23,25) -146.0262 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 0.991 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) -178.9047 -DE/DX = 0.0 ! ! D56 D(22,15,16,17) 179.7825 -DE/DX = 0.0 ! ! D57 D(22,15,16,21) -0.1131 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.302 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 179.6682 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) -179.8032 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) -0.4369 -DE/DX = 0.0 ! ! D62 D(16,17,18,13) -1.0478 -DE/DX = 0.0 ! ! D63 D(16,17,18,19) 178.2094 -DE/DX = 0.0 ! ! D64 D(20,17,18,13) 179.5835 -DE/DX = 0.0 ! ! D65 D(20,17,18,19) -1.1592 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000566 -0.005165 -0.002809 2 8 0 -0.002614 0.025107 1.421442 3 6 0 1.193000 0.012760 2.071810 4 6 0 1.127270 0.021981 3.470533 5 6 0 2.283124 0.017292 4.226563 6 6 0 3.545323 -0.003155 3.607333 7 6 0 3.595472 -0.051687 2.213194 8 6 0 2.438397 -0.026595 1.442982 9 1 0 2.519635 -0.049236 0.365581 10 1 0 4.564758 -0.096535 1.731984 11 7 0 4.768699 -0.021424 4.297645 12 6 0 4.870016 0.488016 5.462637 13 6 0 6.156881 0.462054 6.181841 14 6 0 6.302305 0.757723 7.547951 15 6 0 7.544613 0.821861 8.170111 16 6 0 8.688548 0.554960 7.436588 17 6 0 8.579292 0.246544 6.081497 18 6 0 7.337681 0.212606 5.468679 19 1 0 7.248369 0.002343 4.411713 20 1 0 9.469372 0.041781 5.499281 21 1 0 9.657190 0.585666 7.918640 22 1 0 7.594751 1.060719 9.222766 23 7 0 5.134412 0.978625 8.414687 24 8 0 5.262548 1.753380 9.356813 25 8 0 4.102245 0.360684 8.166684 26 1 0 4.035237 0.985884 5.953577 27 1 0 2.205285 -0.005123 5.306432 28 1 0 0.153683 0.020153 3.944898 29 1 0 -1.046036 0.012344 -0.301326 30 1 0 0.510596 0.868514 -0.416168 31 1 0 0.469955 -0.917958 -0.378200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424574 0.000000 3 C 2.393526 1.361111 0.000000 4 C 3.651966 2.339962 1.400296 0.000000 5 C 4.806593 3.618475 2.414819 1.381160 0.000000 6 C 5.060283 4.167346 2.809183 2.422050 1.406062 7 C 4.224255 3.684969 2.407492 2.770984 2.404303 8 C 2.835369 2.441654 1.395704 2.415031 2.788253 9 H 2.547365 2.735344 2.162180 3.403598 3.868791 10 H 4.884674 4.579533 3.390602 3.853949 3.382563 11 N 6.421843 5.571368 4.212022 3.734435 2.486892 12 C 7.337364 6.347288 5.024343 4.265421 2.905421 13 C 8.739700 7.796903 6.460212 5.730780 4.361985 14 C 9.865200 8.821726 7.526493 6.629302 5.266277 15 C 11.153937 10.155786 8.842336 7.994256 6.624361 16 C 11.452470 10.582959 9.233529 8.554916 7.184901 17 C 10.521222 9.768023 8.407708 7.899380 6.567729 18 C 9.156117 8.384224 7.023942 6.526724 5.208603 19 H 8.487351 7.843404 6.491744 6.193065 4.968718 20 H 10.952394 10.312496 8.958054 8.585271 7.298121 21 H 12.504827 11.655026 10.303211 9.636542 8.266277 22 H 11.997342 10.938607 9.654885 8.717539 7.366422 23 N 9.909092 8.729474 7.529921 6.435606 5.156975 24 O 10.880964 9.678790 8.524215 7.399092 6.181459 25 O 9.149182 7.903213 6.762562 5.569474 4.353353 26 H 7.262811 6.145533 4.908502 3.943461 2.643983 27 H 5.749245 4.468655 3.389368 2.129172 1.082903 28 H 3.950801 2.528297 2.142123 1.083004 2.147991 29 H 1.087394 2.014155 3.262676 4.353190 5.620063 30 H 1.093374 2.086033 2.718093 4.025339 5.041963 31 H 1.093389 2.086002 2.718746 4.016004 5.036478 6 7 8 9 10 6 C 0.000000 7 C 1.395885 0.000000 8 C 2.431100 1.390208 0.000000 9 H 3.400458 2.138014 1.080697 0.000000 10 H 2.136563 1.083092 2.147050 2.460046 0.000000 11 N 1.404818 2.392136 3.685028 4.529922 2.574849 12 C 2.331998 3.531943 4.726015 5.638521 3.788490 13 C 3.696586 4.751306 6.043400 6.878943 4.759002 14 C 4.869123 6.036698 7.267433 8.157587 6.129788 15 C 6.123227 7.200254 8.488084 9.323084 7.153493 16 C 6.436416 7.320607 8.679049 9.403174 7.069130 17 C 5.614685 6.315946 7.700715 8.335384 5.928950 18 C 4.230028 4.967108 6.345584 7.023086 4.663428 19 H 3.789407 4.263808 5.652435 6.223726 3.793743 20 H 6.218991 6.731256 8.117441 8.640718 6.186024 21 H 7.502600 8.348818 9.716994 10.411364 8.041951 22 H 7.004484 8.146520 9.396557 10.268327 8.162837 23 N 5.157495 6.472125 7.542124 8.525355 6.792569 24 O 6.252263 7.554383 8.589113 9.571585 7.876999 25 O 4.607627 5.989234 6.937330 7.970565 6.467483 26 H 2.592889 3.906458 4.890856 5.881685 4.390202 27 H 2.163942 3.391594 3.870535 4.951037 4.283941 28 H 3.408477 3.853554 3.388464 4.291160 4.936415 29 H 6.029795 5.279252 3.896845 3.628025 5.968854 30 H 5.114483 4.156534 2.823841 2.342997 4.688508 31 H 5.116563 4.151458 2.825950 2.347141 4.679212 11 12 13 14 15 11 N 0.000000 12 C 1.275540 0.000000 13 C 2.389769 1.474432 0.000000 14 C 3.677433 2.544156 1.405285 0.000000 15 C 4.838679 3.820384 2.451219 1.390872 0.000000 16 C 5.054740 4.299087 2.827076 2.397430 1.384875 17 C 4.215988 3.768292 2.434048 2.756168 2.400803 18 C 2.832977 2.482993 1.401825 2.385902 2.777002 19 H 2.482406 2.645162 2.129797 3.361789 3.858099 20 H 4.852242 4.621098 3.408096 3.839263 3.383276 21 H 6.113715 5.381312 3.909465 3.379685 2.140563 22 H 5.780521 4.678754 3.416591 2.137108 1.080579 23 N 4.252515 3.004197 2.509560 1.471055 2.427645 24 O 5.384143 4.113372 3.542287 2.311797 2.735655 25 O 3.944570 2.813815 2.858567 2.319641 3.473124 26 H 2.072378 1.088922 2.197243 2.780951 4.153992 27 H 2.754816 2.714476 4.074274 4.732010 6.114980 28 H 4.628664 4.976568 6.421649 7.164604 8.551082 29 H 7.413691 8.273403 9.701325 10.777980 12.092138 30 H 6.414317 7.328689 8.693645 9.848014 11.099719 31 H 6.414553 7.446655 8.790887 9.982388 11.231712 16 17 18 19 20 16 C 0.000000 17 C 1.394033 0.000000 18 C 2.411372 1.385026 0.000000 19 H 3.395493 2.149226 1.081372 0.000000 20 H 2.150860 1.083119 2.138744 2.473301 0.000000 21 H 1.082398 2.156841 3.394349 4.294325 2.486843 22 H 2.154673 3.391131 3.857272 4.938257 4.291478 23 N 3.710533 4.224561 3.757678 4.630955 5.307462 24 O 4.106208 4.898881 4.668805 5.609245 5.958816 25 O 4.648113 4.940139 4.215353 4.911854 6.001899 26 H 4.902889 4.605586 3.426255 3.697150 5.534216 27 H 6.847186 6.425888 5.139574 5.121843 7.266798 28 H 9.236982 8.695240 7.346344 7.110049 9.444503 29 H 12.447163 11.551719 10.179379 9.539915 12.009234 30 H 11.342090 10.378360 9.037186 8.334043 10.767344 31 H 11.436156 10.432885 9.090095 8.350874 10.791449 21 22 23 24 25 21 H 0.000000 22 H 2.485976 0.000000 23 N 4.566838 2.590946 0.000000 24 O 4.769148 2.436579 1.226484 0.000000 25 O 5.565030 3.715233 1.228301 2.168481 0.000000 26 H 5.968920 4.833564 2.695423 3.698291 2.300698 27 H 7.918558 6.746855 4.382785 5.370734 3.451568 28 H 10.316350 9.181948 6.760573 7.641557 5.790560 29 H 13.507612 12.902349 10.728491 11.666579 9.916317 30 H 12.377771 11.963748 9.968742 10.902990 9.317897 31 H 12.470113 12.118434 10.132574 11.174769 9.372487 26 27 28 29 30 26 H 0.000000 27 H 2.179362 0.000000 28 H 4.475923 2.462414 0.000000 29 H 8.117322 6.482155 4.412460 0.000000 30 H 7.280832 6.031862 4.457130 1.780258 0.000000 31 H 7.511807 6.013291 4.435004 1.780338 1.787338 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.550071 -0.247292 0.280098 2 8 0 5.517027 0.708779 0.060645 3 6 0 4.229954 0.270119 0.000253 4 6 0 3.260834 1.252175 -0.238918 5 6 0 1.923699 0.914138 -0.312440 6 6 0 1.511527 -0.420914 -0.155095 7 6 0 2.491545 -1.394829 0.043777 8 6 0 3.837934 -1.062113 0.139769 9 1 0 4.564917 -1.843322 0.310398 10 1 0 2.181785 -2.428492 0.136949 11 7 0 0.177086 -0.854092 -0.226773 12 6 0 -0.782303 -0.069869 0.075831 13 6 0 -2.180362 -0.531223 -0.004984 14 6 0 -3.296169 0.320972 0.054711 15 6 0 -4.601662 -0.158315 0.077000 16 6 0 -4.827845 -1.522726 0.005577 17 6 0 -3.743580 -2.395932 -0.066595 18 6 0 -2.448072 -1.906115 -0.060792 19 1 0 -1.602303 -2.579410 -0.087524 20 1 0 -3.911524 -3.464750 -0.117302 21 1 0 -5.841790 -1.901541 0.004515 22 1 0 -5.420134 0.545175 0.130451 23 7 0 -3.145933 1.784335 0.056303 24 8 0 -3.986300 2.442655 0.660177 25 8 0 -2.204799 2.271978 -0.564337 26 1 0 -0.612645 0.944487 0.433673 27 1 0 1.196697 1.687345 -0.527607 28 1 0 3.582728 2.276973 -0.377014 29 1 0 7.479192 0.317519 0.292251 30 1 0 6.420846 -0.755964 1.239276 31 1 0 6.583318 -0.985477 -0.525803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9771114 0.1491123 0.1306518 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17396 -19.17356 -19.16508 -14.56710 -14.32641 Alpha occ. eigenvalues -- -10.25168 -10.24357 -10.22965 -10.22783 -10.22195 Alpha occ. eigenvalues -- -10.20943 -10.20818 -10.20269 -10.20196 -10.19898 Alpha occ. eigenvalues -- -10.18408 -10.18257 -10.18108 -10.17912 -1.24827 Alpha occ. eigenvalues -- -1.07842 -1.07434 -0.95294 -0.90357 -0.86033 Alpha occ. eigenvalues -- -0.82113 -0.79669 -0.76742 -0.75606 -0.72335 Alpha occ. eigenvalues -- -0.70634 -0.66529 -0.62863 -0.62718 -0.60809 Alpha occ. eigenvalues -- -0.58612 -0.56366 -0.55596 -0.54721 -0.53535 Alpha occ. eigenvalues -- -0.52274 -0.51585 -0.49830 -0.47875 -0.47765 Alpha occ. eigenvalues -- -0.46690 -0.45918 -0.45457 -0.43550 -0.42839 Alpha occ. eigenvalues -- -0.41542 -0.41237 -0.40288 -0.39386 -0.38256 Alpha occ. eigenvalues -- -0.37581 -0.36753 -0.34195 -0.33458 -0.33296 Alpha occ. eigenvalues -- -0.32658 -0.31963 -0.28854 -0.28424 -0.27654 Alpha occ. eigenvalues -- -0.26831 -0.22090 Alpha virt. eigenvalues -- -0.10909 -0.07606 -0.02884 -0.02442 -0.00982 Alpha virt. eigenvalues -- 0.00063 0.00429 0.01585 0.01909 0.02476 Alpha virt. eigenvalues -- 0.02599 0.03406 0.03602 0.03943 0.04442 Alpha virt. eigenvalues -- 0.04834 0.05236 0.05452 0.06124 0.06584 Alpha virt. eigenvalues -- 0.07350 0.07807 0.08531 0.08817 0.09260 Alpha virt. eigenvalues -- 0.09285 0.10462 0.11064 0.11193 0.11500 Alpha virt. eigenvalues -- 0.11821 0.12610 0.12853 0.12873 0.13149 Alpha virt. eigenvalues -- 0.13978 0.14071 0.14381 0.14602 0.14763 Alpha virt. eigenvalues -- 0.14887 0.15247 0.15893 0.16279 0.16616 Alpha virt. eigenvalues -- 0.16947 0.17406 0.17763 0.17869 0.18545 Alpha virt. eigenvalues -- 0.18793 0.18974 0.19275 0.19799 0.20001 Alpha virt. eigenvalues -- 0.20112 0.20547 0.20749 0.21056 0.21433 Alpha virt. eigenvalues -- 0.21528 0.21793 0.22248 0.22491 0.22787 Alpha virt. eigenvalues -- 0.22984 0.23545 0.24083 0.24466 0.24785 Alpha virt. eigenvalues -- 0.24827 0.25214 0.25478 0.26029 0.26240 Alpha virt. eigenvalues -- 0.26764 0.27322 0.27453 0.27796 0.28249 Alpha virt. eigenvalues -- 0.28493 0.28913 0.29503 0.29988 0.30207 Alpha virt. eigenvalues -- 0.30614 0.30761 0.31019 0.31488 0.32345 Alpha virt. eigenvalues -- 0.32434 0.32921 0.33401 0.34175 0.34675 Alpha virt. eigenvalues -- 0.34738 0.34947 0.35338 0.36280 0.36986 Alpha virt. eigenvalues -- 0.37296 0.37775 0.39454 0.39912 0.40415 Alpha virt. eigenvalues -- 0.41406 0.42100 0.42891 0.43380 0.43668 Alpha virt. eigenvalues -- 0.44834 0.47184 0.47838 0.48338 0.49112 Alpha virt. eigenvalues -- 0.49930 0.50264 0.51113 0.51481 0.51764 Alpha virt. eigenvalues -- 0.52372 0.52554 0.53056 0.53231 0.53282 Alpha virt. eigenvalues -- 0.54273 0.55069 0.55981 0.56688 0.57088 Alpha virt. eigenvalues -- 0.58472 0.58656 0.59075 0.59426 0.59544 Alpha virt. eigenvalues -- 0.60000 0.60504 0.60927 0.61518 0.61951 Alpha virt. eigenvalues -- 0.62880 0.63522 0.63970 0.63993 0.64495 Alpha virt. eigenvalues -- 0.65087 0.65680 0.66644 0.67199 0.67877 Alpha virt. eigenvalues -- 0.68594 0.68979 0.69339 0.70309 0.70981 Alpha virt. eigenvalues -- 0.71548 0.71696 0.72532 0.73161 0.73744 Alpha virt. eigenvalues -- 0.74190 0.74506 0.74975 0.75950 0.76372 Alpha virt. eigenvalues -- 0.76771 0.77619 0.78259 0.78365 0.79371 Alpha virt. eigenvalues -- 0.80132 0.80818 0.81755 0.81967 0.82343 Alpha virt. eigenvalues -- 0.83091 0.83536 0.84122 0.84440 0.84624 Alpha virt. eigenvalues -- 0.85136 0.85805 0.86601 0.87676 0.88395 Alpha virt. eigenvalues -- 0.88726 0.89153 0.89623 0.90525 0.91583 Alpha virt. eigenvalues -- 0.91833 0.92785 0.94512 0.94815 0.96016 Alpha virt. eigenvalues -- 0.97202 0.98105 0.98479 0.99518 1.00188 Alpha virt. eigenvalues -- 1.01216 1.02516 1.04287 1.04882 1.05225 Alpha virt. eigenvalues -- 1.06246 1.06927 1.08489 1.09037 1.10846 Alpha virt. eigenvalues -- 1.11199 1.12647 1.13742 1.14487 1.15052 Alpha virt. eigenvalues -- 1.15474 1.15959 1.17168 1.17353 1.17898 Alpha virt. eigenvalues -- 1.19538 1.19657 1.20843 1.21935 1.22261 Alpha virt. eigenvalues -- 1.23381 1.23937 1.24821 1.25532 1.26145 Alpha virt. eigenvalues -- 1.27025 1.28466 1.29579 1.30867 1.31299 Alpha virt. eigenvalues -- 1.32206 1.32603 1.33152 1.34137 1.34654 Alpha virt. eigenvalues -- 1.35035 1.36526 1.37004 1.38329 1.39769 Alpha virt. eigenvalues -- 1.40210 1.41212 1.42291 1.43104 1.43684 Alpha virt. eigenvalues -- 1.45719 1.47906 1.48292 1.49733 1.50911 Alpha virt. eigenvalues -- 1.52003 1.53704 1.53777 1.54582 1.55421 Alpha virt. eigenvalues -- 1.57441 1.58080 1.59421 1.60104 1.61302 Alpha virt. eigenvalues -- 1.62798 1.63682 1.64718 1.65196 1.66365 Alpha virt. eigenvalues -- 1.67060 1.67958 1.70096 1.71338 1.71757 Alpha virt. eigenvalues -- 1.72926 1.74327 1.75892 1.76979 1.78412 Alpha virt. eigenvalues -- 1.78886 1.80344 1.83102 1.83795 1.84993 Alpha virt. eigenvalues -- 1.85204 1.87683 1.88204 1.89641 1.92494 Alpha virt. eigenvalues -- 1.93514 1.96220 1.96934 1.98254 1.99848 Alpha virt. eigenvalues -- 2.01801 2.04249 2.06398 2.08586 2.11285 Alpha virt. eigenvalues -- 2.14549 2.16346 2.17454 2.18015 2.20136 Alpha virt. eigenvalues -- 2.23532 2.23799 2.24560 2.28611 2.28722 Alpha virt. eigenvalues -- 2.29616 2.32503 2.35410 2.36354 2.38888 Alpha virt. eigenvalues -- 2.39179 2.39959 2.48828 2.50194 2.51072 Alpha virt. eigenvalues -- 2.54244 2.54918 2.59283 2.61302 2.61927 Alpha virt. eigenvalues -- 2.62668 2.62898 2.63616 2.64533 2.65876 Alpha virt. eigenvalues -- 2.67090 2.67267 2.67693 2.69371 2.74512 Alpha virt. eigenvalues -- 2.74735 2.75187 2.76731 2.78194 2.78515 Alpha virt. eigenvalues -- 2.80301 2.81095 2.82258 2.83637 2.84425 Alpha virt. eigenvalues -- 2.85149 2.87039 2.89119 2.89747 2.91186 Alpha virt. eigenvalues -- 2.92102 2.94717 2.97091 2.98945 3.02090 Alpha virt. eigenvalues -- 3.03711 3.05177 3.09238 3.09704 3.10559 Alpha virt. eigenvalues -- 3.11130 3.11660 3.12536 3.13071 3.13614 Alpha virt. eigenvalues -- 3.14541 3.17222 3.18289 3.20133 3.20828 Alpha virt. eigenvalues -- 3.23346 3.25105 3.27365 3.27595 3.28066 Alpha virt. eigenvalues -- 3.28783 3.30221 3.30549 3.31274 3.32059 Alpha virt. eigenvalues -- 3.34729 3.34889 3.35688 3.36658 3.37217 Alpha virt. eigenvalues -- 3.38526 3.39538 3.41348 3.42264 3.42906 Alpha virt. eigenvalues -- 3.44534 3.45753 3.46451 3.48438 3.48590 Alpha virt. eigenvalues -- 3.49607 3.50505 3.52768 3.53565 3.54267 Alpha virt. eigenvalues -- 3.55324 3.57496 3.57904 3.58243 3.58663 Alpha virt. eigenvalues -- 3.59768 3.60449 3.60999 3.61768 3.62923 Alpha virt. eigenvalues -- 3.63804 3.64357 3.65371 3.66110 3.68512 Alpha virt. eigenvalues -- 3.71710 3.73405 3.74413 3.75257 3.76647 Alpha virt. eigenvalues -- 3.77399 3.78320 3.78863 3.81449 3.82743 Alpha virt. eigenvalues -- 3.84342 3.85270 3.86030 3.86934 3.90914 Alpha virt. eigenvalues -- 3.91284 3.92467 3.93029 3.95119 3.96047 Alpha virt. eigenvalues -- 3.96461 3.96878 4.01623 4.02187 4.04734 Alpha virt. eigenvalues -- 4.07401 4.11078 4.12543 4.14142 4.16413 Alpha virt. eigenvalues -- 4.16877 4.24384 4.26088 4.33603 4.34535 Alpha virt. eigenvalues -- 4.40302 4.52706 4.54364 4.56699 4.59948 Alpha virt. eigenvalues -- 4.65675 4.68918 4.77181 4.79980 4.81991 Alpha virt. eigenvalues -- 4.84419 4.86090 4.89810 5.00674 5.02317 Alpha virt. eigenvalues -- 5.03395 5.03982 5.06005 5.07226 5.11240 Alpha virt. eigenvalues -- 5.13610 5.16175 5.26848 5.28977 5.31571 Alpha virt. eigenvalues -- 5.40390 5.42269 5.49442 5.54024 5.75338 Alpha virt. eigenvalues -- 5.89683 5.95342 6.30336 6.74133 6.78286 Alpha virt. eigenvalues -- 6.80096 6.81880 6.93038 6.97771 6.97828 Alpha virt. eigenvalues -- 7.03017 7.03342 7.07597 7.13770 7.24545 Alpha virt. eigenvalues -- 7.25829 7.44185 7.51251 23.65122 23.71758 Alpha virt. eigenvalues -- 23.93929 23.98906 23.99870 24.01525 24.03661 Alpha virt. eigenvalues -- 24.06585 24.10690 24.11153 24.12908 24.14996 Alpha virt. eigenvalues -- 24.16770 24.23201 35.56366 35.73149 49.92762 Alpha virt. eigenvalues -- 50.01342 50.04295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.872449 0.204161 -0.049572 0.105102 0.054371 -0.029398 2 O 0.204161 8.425004 0.500677 -0.680775 0.026293 -0.059651 3 C -0.049572 0.500677 7.004788 -0.984678 0.345473 -1.411296 4 C 0.105102 -0.680775 -0.984678 11.151034 -1.159514 0.342273 5 C 0.054371 0.026293 0.345473 -1.159514 8.632529 -0.681595 6 C -0.029398 -0.059651 -1.411296 0.342273 -0.681595 9.872268 7 C -0.002961 0.053404 1.339038 -2.764028 -1.762713 -1.745002 8 C -0.228748 0.095766 -0.503536 -0.256428 -0.399087 0.581533 9 H 0.000104 -0.007243 -0.142518 -0.001586 -0.002435 0.049734 10 H 0.000380 -0.000394 0.000330 -0.006742 0.022801 -0.059812 11 N 0.000606 0.001392 0.000482 -0.014873 0.211298 0.326007 12 C -0.005178 0.000952 -0.292560 0.596600 0.922002 0.008225 13 C -0.000079 0.000610 -0.016137 -0.265192 -0.823048 -0.921383 14 C -0.000123 -0.000034 -0.012230 -0.013913 -0.061487 0.056707 15 C -0.000021 -0.000001 -0.008556 0.045259 0.165633 -0.268332 16 C 0.000002 0.000001 0.000952 -0.005387 -0.018405 0.006579 17 C 0.000005 -0.000005 -0.000700 0.010935 0.046789 0.059408 18 C -0.000019 -0.000026 0.019947 -0.042700 -0.154991 -0.276991 19 H 0.000001 0.000000 0.000010 0.000510 0.007152 -0.001952 20 H 0.000000 0.000000 -0.000002 0.000003 0.000112 -0.000056 21 H -0.000000 -0.000000 -0.000000 0.000001 0.000015 -0.000004 22 H 0.000000 0.000000 0.000000 -0.000003 -0.000027 0.000176 23 N 0.000005 -0.000001 0.002872 -0.009102 -0.017573 0.042628 24 O -0.000000 0.000000 -0.000034 0.001433 0.003558 -0.004213 25 O -0.000001 0.000000 -0.002154 0.026603 0.053345 -0.087233 26 H -0.000017 -0.000001 -0.004343 0.033665 0.060681 -0.059419 27 H 0.000096 -0.000654 0.025919 -0.106754 0.502483 -0.091197 28 H -0.000897 0.006973 -0.079000 0.458966 -0.084944 0.025713 29 H 0.406042 -0.049186 0.021946 0.002746 0.001743 -0.000507 30 H 0.412877 -0.032515 -0.041781 -0.002658 -0.002677 -0.000078 31 H 0.412645 -0.031070 -0.046639 0.016148 -0.007191 0.004200 7 8 9 10 11 12 1 C -0.002961 -0.228748 0.000104 0.000380 0.000606 -0.005178 2 O 0.053404 0.095766 -0.007243 -0.000394 0.001392 0.000952 3 C 1.339038 -0.503536 -0.142518 0.000330 0.000482 -0.292560 4 C -2.764028 -0.256428 -0.001586 -0.006742 -0.014873 0.596600 5 C -1.762713 -0.399087 -0.002435 0.022801 0.211298 0.922002 6 C -1.745002 0.581533 0.049734 -0.059812 0.326007 0.008225 7 C 14.371016 -1.996873 -0.028876 0.445466 -0.546271 -1.704468 8 C -1.996873 7.877613 0.474671 -0.065685 0.053349 0.282187 9 H -0.028876 0.474671 0.567565 -0.006043 -0.000960 0.000462 10 H 0.445466 -0.065685 -0.006043 0.557949 0.011237 0.005650 11 N -0.546271 0.053349 -0.000960 0.011237 6.959331 0.510241 12 C -1.704468 0.282187 0.000462 0.005650 0.510241 15.106727 13 C 0.516735 0.057132 -0.000447 -0.002357 -0.167262 -7.157204 14 C 0.044739 0.033333 0.000001 0.000599 -0.103629 0.764298 15 C -0.144919 0.014907 0.000002 0.000122 0.005994 0.311157 16 C 0.022694 -0.002701 -0.000001 -0.000037 -0.008895 -0.103273 17 C -0.063480 -0.006500 0.000011 -0.000411 0.071246 0.079685 18 C 0.353595 -0.111247 0.000057 -0.003412 -0.083608 -3.510508 19 H -0.008589 0.001203 0.000000 0.000166 0.007359 0.019620 20 H -0.000269 0.000025 0.000000 0.000000 -0.000148 0.000937 21 H -0.000022 -0.000001 -0.000000 0.000000 0.000046 0.000211 22 H 0.000023 0.000001 0.000000 0.000000 0.000013 0.008851 23 N 0.019561 -0.003034 -0.000000 0.000009 0.001914 -0.301417 24 O -0.000396 0.000135 -0.000000 0.000000 -0.000893 0.125764 25 O -0.030403 0.002201 -0.000000 -0.000002 -0.002538 0.273690 26 H -0.044581 0.002543 -0.000002 0.000216 -0.036525 0.573784 27 H 0.014574 -0.000899 0.000107 -0.000485 -0.002927 0.009708 28 H -0.017596 0.038352 -0.000375 0.000096 -0.000372 0.002144 29 H -0.001409 -0.010609 0.000252 -0.000002 0.000003 0.000006 30 H 0.020911 0.020645 -0.001217 0.000036 0.000007 -0.000152 31 H 0.006919 0.020842 -0.001421 0.000044 -0.000026 0.000139 13 14 15 16 17 18 1 C -0.000079 -0.000123 -0.000021 0.000002 0.000005 -0.000019 2 O 0.000610 -0.000034 -0.000001 0.000001 -0.000005 -0.000026 3 C -0.016137 -0.012230 -0.008556 0.000952 -0.000700 0.019947 4 C -0.265192 -0.013913 0.045259 -0.005387 0.010935 -0.042700 5 C -0.823048 -0.061487 0.165633 -0.018405 0.046789 -0.154991 6 C -0.921383 0.056707 -0.268332 0.006579 0.059408 -0.276991 7 C 0.516735 0.044739 -0.144919 0.022694 -0.063480 0.353595 8 C 0.057132 0.033333 0.014907 -0.002701 -0.006500 -0.111247 9 H -0.000447 0.000001 0.000002 -0.000001 0.000011 0.000057 10 H -0.002357 0.000599 0.000122 -0.000037 -0.000411 -0.003412 11 N -0.167262 -0.103629 0.005994 -0.008895 0.071246 -0.083608 12 C -7.157204 0.764298 0.311157 -0.103273 0.079685 -3.510508 13 C 17.873734 -2.732665 -1.845655 0.032820 -0.786115 1.137557 14 C -2.732665 12.336681 -1.246061 -0.655020 0.491593 -2.507575 15 C -1.845655 -1.246061 10.996352 -0.770890 0.349110 -1.840866 16 C 0.032820 -0.655020 -0.770890 6.136026 -0.049552 1.135494 17 C -0.786115 0.491593 0.349110 -0.049552 6.896536 -1.052861 18 C 1.137557 -2.507575 -1.840866 1.135494 -1.052861 12.927612 19 H -0.051219 -0.011345 0.011622 0.017925 -0.073170 0.425840 20 H 0.042221 -0.003350 0.015665 -0.075802 0.412392 -0.049694 21 H 0.013909 0.020206 -0.045970 0.417341 -0.061670 0.000656 22 H -0.031565 -0.171391 0.527374 -0.003738 0.014251 0.003282 23 N 0.054414 0.122309 -0.101476 -0.023915 0.023779 0.073253 24 O 0.020375 -0.053505 -0.117657 0.090389 -0.003338 -0.061916 25 O -0.262009 -0.058861 0.219900 -0.003358 -0.016874 -0.080242 26 H -0.171343 0.027808 0.023836 -0.002285 -0.008150 -0.088292 27 H -0.020814 0.019537 0.001623 -0.000006 -0.000543 -0.009790 28 H -0.000992 0.000078 0.000014 -0.000002 -0.000001 -0.000168 29 H 0.000001 0.000000 0.000000 -0.000000 -0.000000 -0.000000 30 H -0.000031 -0.000002 -0.000000 0.000000 0.000001 0.000010 31 H 0.000014 0.000000 0.000000 -0.000000 -0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000001 0.000000 -0.000000 0.000000 0.000005 -0.000000 2 O 0.000000 0.000000 -0.000000 0.000000 -0.000001 0.000000 3 C 0.000010 -0.000002 -0.000000 0.000000 0.002872 -0.000034 4 C 0.000510 0.000003 0.000001 -0.000003 -0.009102 0.001433 5 C 0.007152 0.000112 0.000015 -0.000027 -0.017573 0.003558 6 C -0.001952 -0.000056 -0.000004 0.000176 0.042628 -0.004213 7 C -0.008589 -0.000269 -0.000022 0.000023 0.019561 -0.000396 8 C 0.001203 0.000025 -0.000001 0.000001 -0.003034 0.000135 9 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 10 H 0.000166 0.000000 0.000000 0.000000 0.000009 0.000000 11 N 0.007359 -0.000148 0.000046 0.000013 0.001914 -0.000893 12 C 0.019620 0.000937 0.000211 0.008851 -0.301417 0.125764 13 C -0.051219 0.042221 0.013909 -0.031565 0.054414 0.020375 14 C -0.011345 -0.003350 0.020206 -0.171391 0.122309 -0.053505 15 C 0.011622 0.015665 -0.045970 0.527374 -0.101476 -0.117657 16 C 0.017925 -0.075802 0.417341 -0.003738 -0.023915 0.090389 17 C -0.073170 0.412392 -0.061670 0.014251 0.023779 -0.003338 18 C 0.425840 -0.049694 0.000656 0.003282 0.073253 -0.061916 19 H 0.523179 -0.004756 -0.000320 0.000061 -0.000005 0.000097 20 H -0.004756 0.557351 -0.004841 -0.000301 0.000368 -0.000007 21 H -0.000320 -0.004841 0.555728 -0.004955 -0.000689 0.000078 22 H 0.000061 -0.000301 -0.004955 0.517881 -0.001680 0.005811 23 N -0.000005 0.000368 -0.000689 -0.001680 6.590999 0.295854 24 O 0.000097 -0.000007 0.000078 0.005811 0.295854 7.891400 25 O 0.000096 -0.000010 0.000073 -0.000321 0.223554 -0.035234 26 H 0.000217 0.000026 -0.000003 0.000014 0.015887 -0.000602 27 H 0.000004 0.000000 -0.000000 0.000000 -0.002210 0.000009 28 H 0.000000 -0.000000 0.000000 0.000000 0.000005 0.000000 29 H 0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000000 30 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 31 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 25 26 27 28 29 30 1 C -0.000001 -0.000017 0.000096 -0.000897 0.406042 0.412877 2 O 0.000000 -0.000001 -0.000654 0.006973 -0.049186 -0.032515 3 C -0.002154 -0.004343 0.025919 -0.079000 0.021946 -0.041781 4 C 0.026603 0.033665 -0.106754 0.458966 0.002746 -0.002658 5 C 0.053345 0.060681 0.502483 -0.084944 0.001743 -0.002677 6 C -0.087233 -0.059419 -0.091197 0.025713 -0.000507 -0.000078 7 C -0.030403 -0.044581 0.014574 -0.017596 -0.001409 0.020911 8 C 0.002201 0.002543 -0.000899 0.038352 -0.010609 0.020645 9 H -0.000000 -0.000002 0.000107 -0.000375 0.000252 -0.001217 10 H -0.000002 0.000216 -0.000485 0.000096 -0.000002 0.000036 11 N -0.002538 -0.036525 -0.002927 -0.000372 0.000003 0.000007 12 C 0.273690 0.573784 0.009708 0.002144 0.000006 -0.000152 13 C -0.262009 -0.171343 -0.020814 -0.000992 0.000001 -0.000031 14 C -0.058861 0.027808 0.019537 0.000078 0.000000 -0.000002 15 C 0.219900 0.023836 0.001623 0.000014 0.000000 -0.000000 16 C -0.003358 -0.002285 -0.000006 -0.000002 -0.000000 0.000000 17 C -0.016874 -0.008150 -0.000543 -0.000001 -0.000000 0.000001 18 C -0.080242 -0.088292 -0.009790 -0.000168 -0.000000 0.000010 19 H 0.000096 0.000217 0.000004 0.000000 0.000000 0.000000 20 H -0.000010 0.000026 0.000000 -0.000000 0.000000 -0.000000 21 H 0.000073 -0.000003 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000321 0.000014 0.000000 0.000000 0.000000 0.000000 23 N 0.223554 0.015887 -0.002210 0.000005 -0.000000 0.000000 24 O -0.035234 -0.000602 0.000009 0.000000 0.000000 0.000000 25 O 7.972010 -0.015740 0.002884 -0.000011 -0.000000 0.000000 26 H -0.015740 0.586004 0.001688 0.000157 0.000000 -0.000000 27 H 0.002884 0.001688 0.553609 -0.006205 -0.000000 -0.000002 28 H -0.000011 0.000157 -0.006205 0.555364 -0.000055 0.000086 29 H -0.000000 0.000000 -0.000000 -0.000055 0.537743 -0.026420 30 H 0.000000 -0.000000 -0.000002 0.000086 -0.026420 0.560525 31 H -0.000000 0.000000 -0.000001 0.000088 -0.026427 -0.048177 31 1 C 0.412645 2 O -0.031070 3 C -0.046639 4 C 0.016148 5 C -0.007191 6 C 0.004200 7 C 0.006919 8 C 0.020842 9 H -0.001421 10 H 0.000044 11 N -0.000026 12 C 0.000139 13 C 0.000014 14 C 0.000000 15 C 0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 19 H -0.000000 20 H 0.000000 21 H 0.000000 22 H -0.000000 23 N -0.000000 24 O -0.000000 25 O -0.000000 26 H 0.000000 27 H -0.000001 28 H 0.000088 29 H -0.026427 30 H -0.048177 31 H 0.558343 Mulliken charges: 1 1 C -0.151831 2 O -0.453675 3 C 0.333301 4 C -0.476944 5 C 0.119408 6 C 0.322665 7 C -0.345818 8 C 0.028910 9 H 0.100156 10 H 0.100279 11 N -0.191594 12 C -0.528279 13 C 1.505995 14 C -0.286698 15 C -0.298166 16 C -0.136955 17 C -0.332372 18 C -0.202393 19 H 0.136295 20 H 0.110134 21 H 0.110212 22 H 0.136240 23 N -0.006310 24 O -0.157109 25 O -0.179369 26 H 0.104776 27 H 0.110245 28 H 0.102581 29 H 0.144134 30 H 0.140611 31 H 0.141569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274484 2 O -0.453675 3 C 0.333301 4 C -0.374363 5 C 0.229653 6 C 0.322665 7 C -0.245539 8 C 0.129066 11 N -0.191594 12 C -0.423502 13 C 1.505995 14 C -0.286698 15 C -0.161926 16 C -0.026743 17 C -0.222238 18 C -0.066099 23 N -0.006310 24 O -0.157109 25 O -0.179369 Electronic spatial extent (au): = 7714.7427 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2006 Y= -4.8603 Z= 0.6449 Tot= 5.0478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.5627 YY= -111.8612 ZZ= -115.1116 XY= 9.3696 XZ= 4.1600 YZ= -1.7454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.2825 YY= -10.0160 ZZ= -13.2665 XY= 9.3696 XZ= 4.1600 YZ= -1.7454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.3563 YYY= -32.3565 ZZZ= 2.2055 XYY= 19.7450 XXY= -103.9694 XXZ= 1.2477 XZZ= 4.9881 YZZ= 10.1251 YYZ= -2.0680 XYZ= 0.9701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7036.2090 YYYY= -1361.3000 ZZZZ= -174.5392 XXXY= -13.2636 XXXZ= 151.8677 YYYX= 128.7346 YYYZ= -7.8712 ZZZX= 3.8728 ZZZY= 0.9588 XXYY= -1698.0017 XXZZ= -1563.8615 YYZZ= -274.2457 XXYZ= -42.2603 YYXZ= 17.3328 ZZXY= -26.4382 N-N= 1.280749566254D+03 E-N=-4.604878874180D+03 KE= 8.726127240402D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C14H12N2O3\ESSELMAN\12- May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=toluene) Temperature=383\\C14H12O3N2 imine p-a o-n C1 (toluene 383)\\0,1\C,-0. 0005662944,-0.0051647877,-0.0028094559\O,-0.0026142257,0.0251071135,1. 4214418688\C,1.1929995698,0.0127598371,2.0718104941\C,1.1272698176,0.0 219807545,3.4705329137\C,2.2831242302,0.0172916154,4.2265628209\C,3.54 53229007,-0.0031553003,3.6073328342\C,3.595472304,-0.0516870863,2.2131 937254\C,2.4383973067,-0.0265950702,1.4429821808\H,2.5196346502,-0.049 2358825,0.3655809908\H,4.5647582309,-0.0965346193,1.731984001\N,4.7686 990623,-0.0214242594,4.2976447083\C,4.8700161026,0.4880156726,5.462637 3126\C,6.1568807563,0.4620544982,6.1818411607\C,6.3023050725,0.7577229 375,7.5479512615\C,7.5446127612,0.8218607911,8.1701105716\C,8.68854803 19,0.55495999,7.4365878139\C,8.579291881,0.246543999,6.0814973973\C,7. 3376805434,0.2126056612,5.4686794486\H,7.2483687428,0.0023428532,4.411 7126126\H,9.4693722166,0.0417812739,5.4992805962\H,9.6571903747,0.5856 660554,7.9186399734\H,7.594751468,1.0607193053,9.2227661706\N,5.134411 8021,0.978625133,8.4146873504\O,5.2625484372,1.7533799561,9.3568126638 \O,4.1022454805,0.3606840292,8.1666844225\H,4.0352365849,0.9858840117, 5.9535768789\H,2.2052846633,-0.0051233968,5.3064315932\H,0.1536829124, 0.0201531074,3.9448984645\H,-1.0460358366,0.0123442521,-0.3013255765\H ,0.5105959814,0.8685142941,-0.4161683856\H,0.4699554682,-0.9179582333, -0.3781998048\\Version=ES64L-G16RevC.01\State=1-A\HF=-876.0345419\RMSD =3.063e-09\RMSF=4.375e-06\Dipole=1.0831477,-0.0978808,-1.6616828\Quadr upole=10.9115217,-10.7377329,-0.1737888,-0.0673519,12.8118295,-2.14927 9\PG=C01 [X(C14H12N2O3)]\\@ The archive entry for this job was punched. THERE IS MORE TO LIFE THAN INCREASING ITS SPEED. -- GANDHI Job cpu time: 0 days 7 hours 2 minutes 33.1 seconds. Elapsed time: 0 days 0 hours 26 minutes 40.6 seconds. File lengths (MBytes): RWF= 340 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 09:22:32 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1,112=383000/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.chk" ----------------------------------------- C14H12O3N2 imine p-a o-n C1 (toluene 383) ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0005662944,-0.0051647877,-0.0028094559 O,0,-0.0026142257,0.0251071135,1.4214418688 C,0,1.1929995698,0.0127598371,2.0718104941 C,0,1.1272698176,0.0219807545,3.4705329137 C,0,2.2831242302,0.0172916154,4.2265628209 C,0,3.5453229007,-0.0031553003,3.6073328342 C,0,3.595472304,-0.0516870863,2.2131937254 C,0,2.4383973067,-0.0265950702,1.4429821808 H,0,2.5196346502,-0.0492358825,0.3655809908 H,0,4.5647582309,-0.0965346193,1.731984001 N,0,4.7686990623,-0.0214242594,4.2976447083 C,0,4.8700161026,0.4880156726,5.4626373126 C,0,6.1568807563,0.4620544982,6.1818411607 C,0,6.3023050725,0.7577229375,7.5479512615 C,0,7.5446127612,0.8218607911,8.1701105716 C,0,8.6885480319,0.55495999,7.4365878139 C,0,8.579291881,0.246543999,6.0814973973 C,0,7.3376805434,0.2126056612,5.4686794486 H,0,7.2483687428,0.0023428532,4.4117126126 H,0,9.4693722166,0.0417812739,5.4992805962 H,0,9.6571903747,0.5856660554,7.9186399734 H,0,7.594751468,1.0607193053,9.2227661706 N,0,5.1344118021,0.978625133,8.4146873504 O,0,5.2625484372,1.7533799561,9.3568126638 O,0,4.1022454805,0.3606840292,8.1666844225 H,0,4.0352365849,0.9858840117,5.9535768789 H,0,2.2052846633,-0.0051233968,5.3064315932 H,0,0.1536829124,0.0201531074,3.9448984645 H,0,-1.0460358366,0.0123442521,-0.3013255765 H,0,0.5105959814,0.8685142941,-0.4161683856 H,0,0.4699554682,-0.9179582333,-0.3781998048 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4246 calculate D2E/DX2 analytically ! ! R2 R(1,29) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(1,30) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,31) 1.0934 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4003 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3957 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3812 calculate D2E/DX2 analytically ! ! R9 R(4,28) 1.083 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4061 calculate D2E/DX2 analytically ! ! R11 R(5,27) 1.0829 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3959 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.4048 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3902 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0831 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.2755 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.4744 calculate D2E/DX2 analytically ! ! R19 R(12,26) 1.0889 calculate D2E/DX2 analytically ! ! R20 R(13,14) 1.4053 calculate D2E/DX2 analytically ! ! R21 R(13,18) 1.4018 calculate D2E/DX2 analytically ! ! R22 R(14,15) 1.3909 calculate D2E/DX2 analytically ! ! R23 R(14,23) 1.4711 calculate D2E/DX2 analytically ! ! R24 R(15,16) 1.3849 calculate D2E/DX2 analytically ! ! R25 R(15,22) 1.0806 calculate D2E/DX2 analytically ! ! R26 R(16,17) 1.394 calculate D2E/DX2 analytically ! ! R27 R(16,21) 1.0824 calculate D2E/DX2 analytically ! ! R28 R(17,18) 1.385 calculate D2E/DX2 analytically ! ! R29 R(17,20) 1.0831 calculate D2E/DX2 analytically ! ! R30 R(18,19) 1.0814 calculate D2E/DX2 analytically ! ! R31 R(23,24) 1.2265 calculate D2E/DX2 analytically ! ! R32 R(23,25) 1.2283 calculate D2E/DX2 analytically ! ! A1 A(2,1,29) 105.8272 calculate D2E/DX2 analytically ! ! A2 A(2,1,30) 111.2024 calculate D2E/DX2 analytically ! ! A3 A(2,1,31) 111.199 calculate D2E/DX2 analytically ! ! A4 A(29,1,30) 109.4407 calculate D2E/DX2 analytically ! ! A5 A(29,1,31) 109.4469 calculate D2E/DX2 analytically ! ! A6 A(30,1,31) 109.6396 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.4413 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 115.8485 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 124.6657 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 119.4793 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.4953 calculate D2E/DX2 analytically ! ! A12 A(3,4,28) 118.666 calculate D2E/DX2 analytically ! ! A13 A(5,4,28) 120.8342 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.6789 calculate D2E/DX2 analytically ! ! A15 A(4,5,27) 119.0629 calculate D2E/DX2 analytically ! ! A16 A(6,5,27) 120.2246 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 118.2036 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 124.4386 calculate D2E/DX2 analytically ! ! A19 A(7,6,11) 117.3249 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 121.5205 calculate D2E/DX2 analytically ! ! A21 A(6,7,10) 118.511 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 119.9634 calculate D2E/DX2 analytically ! ! A23 A(3,8,7) 119.5752 calculate D2E/DX2 analytically ! ! A24 A(3,8,9) 121.1204 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 119.3007 calculate D2E/DX2 analytically ! ! A26 A(6,11,12) 120.8491 calculate D2E/DX2 analytically ! ! A27 A(11,12,13) 120.5176 calculate D2E/DX2 analytically ! ! A28 A(11,12,26) 122.2415 calculate D2E/DX2 analytically ! ! A29 A(13,12,26) 117.208 calculate D2E/DX2 analytically ! ! A30 A(12,13,14) 124.1112 calculate D2E/DX2 analytically ! ! A31 A(12,13,18) 119.3507 calculate D2E/DX2 analytically ! ! A32 A(14,13,18) 116.4123 calculate D2E/DX2 analytically ! ! A33 A(13,14,15) 122.4782 calculate D2E/DX2 analytically ! ! A34 A(13,14,23) 121.4803 calculate D2E/DX2 analytically ! ! A35 A(15,14,23) 116.0168 calculate D2E/DX2 analytically ! ! A36 A(14,15,16) 119.4704 calculate D2E/DX2 analytically ! ! A37 A(14,15,22) 119.1694 calculate D2E/DX2 analytically ! ! A38 A(16,15,22) 121.3493 calculate D2E/DX2 analytically ! ! A39 A(15,16,17) 119.5229 calculate D2E/DX2 analytically ! ! A40 A(15,16,21) 119.858 calculate D2E/DX2 analytically ! ! A41 A(17,16,21) 120.6191 calculate D2E/DX2 analytically ! ! A42 A(16,17,18) 120.3831 calculate D2E/DX2 analytically ! ! A43 A(16,17,20) 119.9961 calculate D2E/DX2 analytically ! ! A44 A(18,17,20) 119.6178 calculate D2E/DX2 analytically ! ! A45 A(13,18,17) 121.7123 calculate D2E/DX2 analytically ! ! A46 A(13,18,19) 117.5348 calculate D2E/DX2 analytically ! ! A47 A(17,18,19) 120.749 calculate D2E/DX2 analytically ! ! A48 A(14,23,24) 117.6781 calculate D2E/DX2 analytically ! ! A49 A(14,23,25) 118.2054 calculate D2E/DX2 analytically ! ! A50 A(24,23,25) 124.1029 calculate D2E/DX2 analytically ! ! D1 D(29,1,2,3) -179.9464 calculate D2E/DX2 analytically ! ! D2 D(30,1,2,3) -61.1934 calculate D2E/DX2 analytically ! ! D3 D(31,1,2,3) 61.295 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -179.0046 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0614 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) -179.6876 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,28) 1.0768 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 1.1949 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,28) -178.0407 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) -179.2422 calculate D2E/DX2 analytically ! ! D11 D(2,3,8,9) 0.0586 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,7) -0.2078 calculate D2E/DX2 analytically ! ! D13 D(4,3,8,9) 179.093 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,6) -0.301 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,27) -178.1988 calculate D2E/DX2 analytically ! ! D16 D(28,4,5,6) 178.9179 calculate D2E/DX2 analytically ! ! D17 D(28,4,5,27) 1.0201 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) -1.5459 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,11) -179.3997 calculate D2E/DX2 analytically ! ! D20 D(27,5,6,7) 176.3274 calculate D2E/DX2 analytically ! ! D21 D(27,5,6,11) -1.5263 calculate D2E/DX2 analytically ! ! D22 D(5,6,7,8) 2.56 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,10) -178.2581 calculate D2E/DX2 analytically ! ! D24 D(11,6,7,8) -179.4324 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,10) -0.2504 calculate D2E/DX2 analytically ! ! D26 D(5,6,11,12) -27.7309 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,12) 154.3981 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,3) -1.7018 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,9) 178.9846 calculate D2E/DX2 analytically ! ! D30 D(10,7,8,3) 179.1279 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,9) -0.1856 calculate D2E/DX2 analytically ! ! D32 D(6,11,12,13) 179.8591 calculate D2E/DX2 analytically ! ! D33 D(6,11,12,26) -2.2868 calculate D2E/DX2 analytically ! ! D34 D(11,12,13,14) -167.1329 calculate D2E/DX2 analytically ! ! D35 D(11,12,13,18) 17.0959 calculate D2E/DX2 analytically ! ! D36 D(26,12,13,14) 14.9079 calculate D2E/DX2 analytically ! ! D37 D(26,12,13,18) -160.8633 calculate D2E/DX2 analytically ! ! D38 D(12,13,14,15) -175.0065 calculate D2E/DX2 analytically ! ! D39 D(12,13,14,23) 6.8738 calculate D2E/DX2 analytically ! ! D40 D(18,13,14,15) 0.8781 calculate D2E/DX2 analytically ! ! D41 D(18,13,14,23) -177.2416 calculate D2E/DX2 analytically ! ! D42 D(12,13,18,17) 176.549 calculate D2E/DX2 analytically ! ! D43 D(12,13,18,19) -2.7311 calculate D2E/DX2 analytically ! ! D44 D(14,13,18,17) 0.4578 calculate D2E/DX2 analytically ! ! D45 D(14,13,18,19) -178.8223 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) -1.615 calculate D2E/DX2 analytically ! ! D47 D(13,14,15,22) 179.5669 calculate D2E/DX2 analytically ! ! D48 D(23,14,15,16) 176.6007 calculate D2E/DX2 analytically ! ! D49 D(23,14,15,22) -2.2174 calculate D2E/DX2 analytically ! ! D50 D(13,14,23,24) -149.0778 calculate D2E/DX2 analytically ! ! D51 D(13,14,23,25) 32.2088 calculate D2E/DX2 analytically ! ! D52 D(15,14,23,24) 32.6872 calculate D2E/DX2 analytically ! ! D53 D(15,14,23,25) -146.0262 calculate D2E/DX2 analytically ! ! D54 D(14,15,16,17) 0.991 calculate D2E/DX2 analytically ! ! D55 D(14,15,16,21) -178.9047 calculate D2E/DX2 analytically ! ! D56 D(22,15,16,17) 179.7825 calculate D2E/DX2 analytically ! ! D57 D(22,15,16,21) -0.1131 calculate D2E/DX2 analytically ! ! D58 D(15,16,17,18) 0.302 calculate D2E/DX2 analytically ! ! D59 D(15,16,17,20) 179.6682 calculate D2E/DX2 analytically ! ! D60 D(21,16,17,18) -179.8032 calculate D2E/DX2 analytically ! ! D61 D(21,16,17,20) -0.4369 calculate D2E/DX2 analytically ! ! D62 D(16,17,18,13) -1.0478 calculate D2E/DX2 analytically ! ! D63 D(16,17,18,19) 178.2094 calculate D2E/DX2 analytically ! ! D64 D(20,17,18,13) 179.5835 calculate D2E/DX2 analytically ! ! D65 D(20,17,18,19) -1.1592 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000566 -0.005165 -0.002809 2 8 0 -0.002614 0.025107 1.421442 3 6 0 1.193000 0.012760 2.071810 4 6 0 1.127270 0.021981 3.470533 5 6 0 2.283124 0.017292 4.226563 6 6 0 3.545323 -0.003155 3.607333 7 6 0 3.595472 -0.051687 2.213194 8 6 0 2.438397 -0.026595 1.442982 9 1 0 2.519635 -0.049236 0.365581 10 1 0 4.564758 -0.096535 1.731984 11 7 0 4.768699 -0.021424 4.297645 12 6 0 4.870016 0.488016 5.462637 13 6 0 6.156881 0.462054 6.181841 14 6 0 6.302305 0.757723 7.547951 15 6 0 7.544613 0.821861 8.170111 16 6 0 8.688548 0.554960 7.436588 17 6 0 8.579292 0.246544 6.081497 18 6 0 7.337681 0.212606 5.468679 19 1 0 7.248369 0.002343 4.411713 20 1 0 9.469372 0.041781 5.499281 21 1 0 9.657190 0.585666 7.918640 22 1 0 7.594751 1.060719 9.222766 23 7 0 5.134412 0.978625 8.414687 24 8 0 5.262548 1.753380 9.356813 25 8 0 4.102245 0.360684 8.166684 26 1 0 4.035237 0.985884 5.953577 27 1 0 2.205285 -0.005123 5.306432 28 1 0 0.153683 0.020153 3.944898 29 1 0 -1.046036 0.012344 -0.301326 30 1 0 0.510596 0.868514 -0.416168 31 1 0 0.469955 -0.917958 -0.378200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424574 0.000000 3 C 2.393526 1.361111 0.000000 4 C 3.651966 2.339962 1.400296 0.000000 5 C 4.806593 3.618475 2.414819 1.381160 0.000000 6 C 5.060283 4.167346 2.809183 2.422050 1.406062 7 C 4.224255 3.684969 2.407492 2.770984 2.404303 8 C 2.835369 2.441654 1.395704 2.415031 2.788253 9 H 2.547365 2.735344 2.162180 3.403598 3.868791 10 H 4.884674 4.579533 3.390602 3.853949 3.382563 11 N 6.421843 5.571368 4.212022 3.734435 2.486892 12 C 7.337364 6.347288 5.024343 4.265421 2.905421 13 C 8.739700 7.796903 6.460212 5.730780 4.361985 14 C 9.865200 8.821726 7.526493 6.629302 5.266277 15 C 11.153937 10.155786 8.842336 7.994256 6.624361 16 C 11.452470 10.582959 9.233529 8.554916 7.184901 17 C 10.521222 9.768023 8.407708 7.899380 6.567729 18 C 9.156117 8.384224 7.023942 6.526724 5.208603 19 H 8.487351 7.843404 6.491744 6.193065 4.968718 20 H 10.952394 10.312496 8.958054 8.585271 7.298121 21 H 12.504827 11.655026 10.303211 9.636542 8.266277 22 H 11.997342 10.938607 9.654885 8.717539 7.366422 23 N 9.909092 8.729474 7.529921 6.435606 5.156975 24 O 10.880964 9.678790 8.524215 7.399092 6.181459 25 O 9.149182 7.903213 6.762562 5.569474 4.353353 26 H 7.262811 6.145533 4.908502 3.943461 2.643983 27 H 5.749245 4.468655 3.389368 2.129172 1.082903 28 H 3.950801 2.528297 2.142123 1.083004 2.147991 29 H 1.087394 2.014155 3.262676 4.353190 5.620063 30 H 1.093374 2.086033 2.718093 4.025339 5.041963 31 H 1.093389 2.086002 2.718746 4.016004 5.036478 6 7 8 9 10 6 C 0.000000 7 C 1.395885 0.000000 8 C 2.431100 1.390208 0.000000 9 H 3.400458 2.138014 1.080697 0.000000 10 H 2.136563 1.083092 2.147050 2.460046 0.000000 11 N 1.404818 2.392136 3.685028 4.529922 2.574849 12 C 2.331998 3.531943 4.726015 5.638521 3.788490 13 C 3.696586 4.751306 6.043400 6.878943 4.759002 14 C 4.869123 6.036698 7.267433 8.157587 6.129788 15 C 6.123227 7.200254 8.488084 9.323084 7.153493 16 C 6.436416 7.320607 8.679049 9.403174 7.069130 17 C 5.614685 6.315946 7.700715 8.335384 5.928950 18 C 4.230028 4.967108 6.345584 7.023086 4.663428 19 H 3.789407 4.263808 5.652435 6.223726 3.793743 20 H 6.218991 6.731256 8.117441 8.640718 6.186024 21 H 7.502600 8.348818 9.716994 10.411364 8.041951 22 H 7.004484 8.146520 9.396557 10.268327 8.162837 23 N 5.157495 6.472125 7.542124 8.525355 6.792569 24 O 6.252263 7.554383 8.589113 9.571585 7.876999 25 O 4.607627 5.989234 6.937330 7.970565 6.467483 26 H 2.592889 3.906458 4.890856 5.881685 4.390202 27 H 2.163942 3.391594 3.870535 4.951037 4.283941 28 H 3.408477 3.853554 3.388464 4.291160 4.936415 29 H 6.029795 5.279252 3.896845 3.628025 5.968854 30 H 5.114483 4.156534 2.823841 2.342997 4.688508 31 H 5.116563 4.151458 2.825950 2.347141 4.679212 11 12 13 14 15 11 N 0.000000 12 C 1.275540 0.000000 13 C 2.389769 1.474432 0.000000 14 C 3.677433 2.544156 1.405285 0.000000 15 C 4.838679 3.820384 2.451219 1.390872 0.000000 16 C 5.054740 4.299087 2.827076 2.397430 1.384875 17 C 4.215988 3.768292 2.434048 2.756168 2.400803 18 C 2.832977 2.482993 1.401825 2.385902 2.777002 19 H 2.482406 2.645162 2.129797 3.361789 3.858099 20 H 4.852242 4.621098 3.408096 3.839263 3.383276 21 H 6.113715 5.381312 3.909465 3.379685 2.140563 22 H 5.780521 4.678754 3.416591 2.137108 1.080579 23 N 4.252515 3.004197 2.509560 1.471055 2.427645 24 O 5.384143 4.113372 3.542287 2.311797 2.735655 25 O 3.944570 2.813815 2.858567 2.319641 3.473124 26 H 2.072378 1.088922 2.197243 2.780951 4.153992 27 H 2.754816 2.714476 4.074274 4.732010 6.114980 28 H 4.628664 4.976568 6.421649 7.164604 8.551082 29 H 7.413691 8.273403 9.701325 10.777980 12.092138 30 H 6.414317 7.328689 8.693645 9.848014 11.099719 31 H 6.414553 7.446655 8.790887 9.982388 11.231712 16 17 18 19 20 16 C 0.000000 17 C 1.394033 0.000000 18 C 2.411372 1.385026 0.000000 19 H 3.395493 2.149226 1.081372 0.000000 20 H 2.150860 1.083119 2.138744 2.473301 0.000000 21 H 1.082398 2.156841 3.394349 4.294325 2.486843 22 H 2.154673 3.391131 3.857272 4.938257 4.291478 23 N 3.710533 4.224561 3.757678 4.630955 5.307462 24 O 4.106208 4.898881 4.668805 5.609245 5.958816 25 O 4.648113 4.940139 4.215353 4.911854 6.001899 26 H 4.902889 4.605586 3.426255 3.697150 5.534216 27 H 6.847186 6.425888 5.139574 5.121843 7.266798 28 H 9.236982 8.695240 7.346344 7.110049 9.444503 29 H 12.447163 11.551719 10.179379 9.539915 12.009234 30 H 11.342090 10.378360 9.037186 8.334043 10.767344 31 H 11.436156 10.432885 9.090095 8.350874 10.791449 21 22 23 24 25 21 H 0.000000 22 H 2.485976 0.000000 23 N 4.566838 2.590946 0.000000 24 O 4.769148 2.436579 1.226484 0.000000 25 O 5.565030 3.715233 1.228301 2.168481 0.000000 26 H 5.968920 4.833564 2.695423 3.698291 2.300698 27 H 7.918558 6.746855 4.382785 5.370734 3.451568 28 H 10.316350 9.181948 6.760573 7.641557 5.790560 29 H 13.507612 12.902349 10.728491 11.666579 9.916317 30 H 12.377771 11.963748 9.968742 10.902990 9.317897 31 H 12.470113 12.118434 10.132574 11.174769 9.372487 26 27 28 29 30 26 H 0.000000 27 H 2.179362 0.000000 28 H 4.475923 2.462414 0.000000 29 H 8.117322 6.482155 4.412460 0.000000 30 H 7.280832 6.031862 4.457130 1.780258 0.000000 31 H 7.511807 6.013291 4.435004 1.780338 1.787338 31 31 H 0.000000 Stoichiometry C14H12N2O3 Framework group C1[X(C14H12N2O3)] Deg. of freedom 87 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 6.550071 -0.247292 0.280098 2 8 0 5.517027 0.708779 0.060645 3 6 0 4.229954 0.270119 0.000253 4 6 0 3.260834 1.252175 -0.238918 5 6 0 1.923699 0.914138 -0.312440 6 6 0 1.511527 -0.420914 -0.155095 7 6 0 2.491545 -1.394829 0.043777 8 6 0 3.837934 -1.062113 0.139769 9 1 0 4.564917 -1.843322 0.310398 10 1 0 2.181785 -2.428492 0.136949 11 7 0 0.177086 -0.854092 -0.226773 12 6 0 -0.782303 -0.069869 0.075831 13 6 0 -2.180362 -0.531223 -0.004984 14 6 0 -3.296169 0.320972 0.054711 15 6 0 -4.601662 -0.158315 0.077000 16 6 0 -4.827845 -1.522726 0.005577 17 6 0 -3.743580 -2.395932 -0.066595 18 6 0 -2.448072 -1.906115 -0.060792 19 1 0 -1.602303 -2.579410 -0.087524 20 1 0 -3.911524 -3.464750 -0.117302 21 1 0 -5.841790 -1.901541 0.004515 22 1 0 -5.420134 0.545175 0.130451 23 7 0 -3.145933 1.784335 0.056303 24 8 0 -3.986300 2.442655 0.660177 25 8 0 -2.204799 2.271978 -0.564337 26 1 0 -0.612645 0.944487 0.433673 27 1 0 1.196697 1.687345 -0.527607 28 1 0 3.582728 2.276973 -0.377014 29 1 0 7.479192 0.317519 0.292251 30 1 0 6.420846 -0.755964 1.239276 31 1 0 6.583318 -0.985477 -0.525803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9771114 0.1491123 0.1306518 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 623 symmetry adapted cartesian basis functions of A symmetry. There are 585 symmetry adapted basis functions of A symmetry. 585 basis functions, 894 primitive gaussians, 623 cartesian basis functions 67 alpha electrons 67 beta electrons nuclear repulsion energy 1280.7495662544 Hartrees. NAtoms= 31 NActive= 31 NUniq= 31 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= 31. 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 : Toluene, Eps= 2.374100 Eps(inf)= 2.238315 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 585 RedAO= T EigKep= 1.05D-06 NBF= 585 NBsUse= 584 1.00D-06 EigRej= 6.25D-07 NBFU= 584 Initial guess from the checkpoint file: "/scratch/webmo-1704971/384988/Gau-125179.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= 18795027. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 563. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2402 58. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1920 755. Error on total polarization charges = 0.01254 SCF Done: E(RB3LYP) = -876.034541930 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 584 NBasis= 585 NAE= 67 NBE= 67 NFC= 0 NFV= 0 NROrb= 584 NOA= 67 NOB= 67 NVA= 517 NVB= 517 **** Warning!!: The largest alpha MO coefficient is 0.22645784D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 32 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= 2.3741, EpsInf= 2.2383) 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=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 3.61D-14 1.04D-09 XBig12= 6.23D+02 1.39D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.61D-14 1.04D-09 XBig12= 1.51D+02 4.89D+00. 93 vectors produced by pass 2 Test12= 3.61D-14 1.04D-09 XBig12= 1.93D+00 1.59D-01. 93 vectors produced by pass 3 Test12= 3.61D-14 1.04D-09 XBig12= 1.17D-02 9.88D-03. 93 vectors produced by pass 4 Test12= 3.61D-14 1.04D-09 XBig12= 4.17D-05 4.15D-04. 90 vectors produced by pass 5 Test12= 3.61D-14 1.04D-09 XBig12= 8.57D-08 1.93D-05. 48 vectors produced by pass 6 Test12= 3.61D-14 1.04D-09 XBig12= 1.29D-10 7.35D-07. 3 vectors produced by pass 7 Test12= 3.61D-14 1.04D-09 XBig12= 1.77D-13 3.25D-08. 1 vectors produced by pass 8 Test12= 3.61D-14 1.04D-09 XBig12= 2.51D-16 1.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 607 with 96 vectors. Isotropic polarizability for W= 0.000000 267.68 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.17396 -19.17356 -19.16508 -14.56710 -14.32641 Alpha occ. eigenvalues -- -10.25168 -10.24357 -10.22965 -10.22783 -10.22195 Alpha occ. eigenvalues -- -10.20943 -10.20818 -10.20269 -10.20196 -10.19898 Alpha occ. eigenvalues -- -10.18408 -10.18257 -10.18107 -10.17912 -1.24827 Alpha occ. eigenvalues -- -1.07842 -1.07434 -0.95294 -0.90357 -0.86033 Alpha occ. eigenvalues -- -0.82113 -0.79669 -0.76742 -0.75606 -0.72335 Alpha occ. eigenvalues -- -0.70634 -0.66529 -0.62863 -0.62718 -0.60809 Alpha occ. eigenvalues -- -0.58612 -0.56366 -0.55596 -0.54721 -0.53535 Alpha occ. eigenvalues -- -0.52274 -0.51585 -0.49830 -0.47875 -0.47765 Alpha occ. eigenvalues -- -0.46690 -0.45918 -0.45457 -0.43550 -0.42839 Alpha occ. eigenvalues -- -0.41542 -0.41237 -0.40288 -0.39386 -0.38256 Alpha occ. eigenvalues -- -0.37581 -0.36753 -0.34195 -0.33458 -0.33296 Alpha occ. eigenvalues -- -0.32658 -0.31963 -0.28854 -0.28424 -0.27654 Alpha occ. eigenvalues -- -0.26831 -0.22090 Alpha virt. eigenvalues -- -0.10909 -0.07606 -0.02884 -0.02442 -0.00982 Alpha virt. eigenvalues -- 0.00063 0.00429 0.01585 0.01909 0.02476 Alpha virt. eigenvalues -- 0.02599 0.03406 0.03602 0.03943 0.04442 Alpha virt. eigenvalues -- 0.04834 0.05236 0.05452 0.06124 0.06584 Alpha virt. eigenvalues -- 0.07350 0.07807 0.08531 0.08817 0.09260 Alpha virt. eigenvalues -- 0.09285 0.10462 0.11064 0.11193 0.11500 Alpha virt. eigenvalues -- 0.11821 0.12610 0.12853 0.12873 0.13149 Alpha virt. eigenvalues -- 0.13978 0.14071 0.14381 0.14602 0.14763 Alpha virt. eigenvalues -- 0.14887 0.15247 0.15893 0.16279 0.16616 Alpha virt. eigenvalues -- 0.16947 0.17406 0.17763 0.17869 0.18545 Alpha virt. eigenvalues -- 0.18793 0.18974 0.19275 0.19799 0.20001 Alpha virt. eigenvalues -- 0.20112 0.20547 0.20749 0.21056 0.21433 Alpha virt. eigenvalues -- 0.21528 0.21793 0.22248 0.22491 0.22787 Alpha virt. eigenvalues -- 0.22984 0.23545 0.24083 0.24466 0.24785 Alpha virt. eigenvalues -- 0.24827 0.25214 0.25478 0.26029 0.26240 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C 0.053345 0.060681 0.502483 -0.084944 0.001743 -0.002677 6 C -0.087233 -0.059419 -0.091197 0.025713 -0.000507 -0.000078 7 C -0.030403 -0.044581 0.014574 -0.017596 -0.001409 0.020911 8 C 0.002201 0.002543 -0.000899 0.038352 -0.010609 0.020645 9 H -0.000000 -0.000002 0.000107 -0.000375 0.000252 -0.001217 10 H -0.000002 0.000216 -0.000485 0.000096 -0.000002 0.000036 11 N -0.002538 -0.036525 -0.002927 -0.000372 0.000003 0.000007 12 C 0.273690 0.573784 0.009708 0.002144 0.000006 -0.000152 13 C -0.262009 -0.171343 -0.020814 -0.000992 0.000001 -0.000031 14 C -0.058861 0.027808 0.019537 0.000078 0.000000 -0.000002 15 C 0.219900 0.023836 0.001623 0.000014 0.000000 -0.000000 16 C -0.003358 -0.002285 -0.000006 -0.000002 -0.000000 0.000000 17 C -0.016874 -0.008150 -0.000543 -0.000001 -0.000000 0.000001 18 C -0.080242 -0.088292 -0.009790 -0.000168 -0.000000 0.000010 19 H 0.000096 0.000217 0.000004 0.000000 0.000000 0.000000 20 H -0.000010 0.000026 0.000000 -0.000000 0.000000 -0.000000 21 H 0.000073 -0.000003 -0.000000 0.000000 -0.000000 -0.000000 22 H -0.000321 0.000014 0.000000 0.000000 0.000000 0.000000 23 N 0.223554 0.015887 -0.002210 0.000005 -0.000000 0.000000 24 O -0.035234 -0.000602 0.000009 0.000000 0.000000 0.000000 25 O 7.972010 -0.015740 0.002884 -0.000011 -0.000000 0.000000 26 H -0.015740 0.586004 0.001688 0.000157 0.000000 -0.000000 27 H 0.002884 0.001688 0.553609 -0.006205 -0.000000 -0.000002 28 H -0.000011 0.000157 -0.006205 0.555364 -0.000055 0.000086 29 H -0.000000 0.000000 -0.000000 -0.000055 0.537743 -0.026420 30 H 0.000000 -0.000000 -0.000002 0.000086 -0.026420 0.560525 31 H -0.000000 0.000000 -0.000001 0.000088 -0.026427 -0.048177 31 1 C 0.412645 2 O -0.031070 3 C -0.046639 4 C 0.016148 5 C -0.007191 6 C 0.004200 7 C 0.006919 8 C 0.020842 9 H -0.001421 10 H 0.000044 11 N -0.000026 12 C 0.000139 13 C 0.000014 14 C 0.000000 15 C 0.000000 16 C -0.000000 17 C -0.000000 18 C -0.000000 19 H -0.000000 20 H 0.000000 21 H 0.000000 22 H -0.000000 23 N -0.000000 24 O -0.000000 25 O -0.000000 26 H 0.000000 27 H -0.000001 28 H 0.000088 29 H -0.026427 30 H -0.048177 31 H 0.558343 Mulliken charges: 1 1 C -0.151831 2 O -0.453675 3 C 0.333301 4 C -0.476944 5 C 0.119408 6 C 0.322665 7 C -0.345818 8 C 0.028910 9 H 0.100156 10 H 0.100279 11 N -0.191594 12 C -0.528278 13 C 1.505995 14 C -0.286698 15 C -0.298166 16 C -0.136955 17 C -0.332372 18 C -0.202393 19 H 0.136295 20 H 0.110134 21 H 0.110212 22 H 0.136240 23 N -0.006310 24 O -0.157109 25 O -0.179369 26 H 0.104776 27 H 0.110245 28 H 0.102581 29 H 0.144134 30 H 0.140611 31 H 0.141569 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.274484 2 O -0.453675 3 C 0.333301 4 C -0.374363 5 C 0.229653 6 C 0.322665 7 C -0.245539 8 C 0.129066 11 N -0.191594 12 C -0.423502 13 C 1.505995 14 C -0.286698 15 C -0.161925 16 C -0.026743 17 C -0.222238 18 C -0.066099 23 N -0.006310 24 O -0.157109 25 O -0.179369 APT charges: 1 1 C 0.630142 2 O -1.273328 3 C 0.901384 4 C -0.287873 5 C 0.073041 6 C -0.046408 7 C 0.151334 8 C -0.270600 9 H 0.052904 10 H 0.058761 11 N -0.200673 12 C 0.212899 13 C 0.204378 14 C -0.074860 15 C -0.093575 16 C -0.161743 17 C 0.157544 18 C -0.215960 19 H 0.090876 20 H 0.046803 21 H 0.049734 22 H 0.092603 23 N 1.419897 24 O -0.818072 25 O -0.757214 26 H 0.018690 27 H 0.064985 28 H 0.052094 29 H -0.007319 30 H -0.036232 31 H -0.034212 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.552379 2 O -1.273328 3 C 0.901384 4 C -0.235779 5 C 0.138026 6 C -0.046408 7 C 0.210095 8 C -0.217696 11 N -0.200673 12 C 0.231588 13 C 0.204378 14 C -0.074860 15 C -0.000971 16 C -0.112010 17 C 0.204347 18 C -0.125084 23 N 1.419897 24 O -0.818072 25 O -0.757214 Electronic spatial extent (au): = 7714.7427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2006 Y= -4.8603 Z= 0.6449 Tot= 5.0478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.5627 YY= -111.8612 ZZ= -115.1116 XY= 9.3696 XZ= 4.1600 YZ= -1.7454 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 23.2825 YY= -10.0160 ZZ= -13.2665 XY= 9.3696 XZ= 4.1600 YZ= -1.7454 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 78.3563 YYY= -32.3565 ZZZ= 2.2055 XYY= 19.7450 XXY= -103.9694 XXZ= 1.2477 XZZ= 4.9881 YZZ= 10.1251 YYZ= -2.0680 XYZ= 0.9701 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7036.2090 YYYY= -1361.3000 ZZZZ= -174.5392 XXXY= -13.2636 XXXZ= 151.8676 YYYX= 128.7346 YYYZ= -7.8712 ZZZX= 3.8728 ZZZY= 0.9588 XXYY= -1698.0017 XXZZ= -1563.8615 YYZZ= -274.2457 XXYZ= -42.2603 YYXZ= 17.3328 ZZXY= -26.4382 N-N= 1.280749566254D+03 E-N=-4.604878874512D+03 KE= 8.726127243429D+02 Exact polarizability: 440.000 11.742 240.093 -6.093 -0.569 122.938 Approx polarizability: 527.703 7.847 351.048 -19.995 -0.009 184.703 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 --- -4.0873 -0.0004 -0.0002 0.0005 0.9278 3.9174 Low frequencies --- 23.9735 39.8346 44.3741 Diagonal vibrational polarizability: 132.4743019 28.2078533 75.0997286 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 -- 23.5044 39.8303 44.3724 Red. masses -- 4.1547 5.4971 6.3126 Frc consts -- 0.0014 0.0051 0.0073 IR Inten -- 0.2964 2.2150 4.4429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.16 -0.04 0.02 0.24 -0.03 0.20 -0.03 2 8 -0.01 0.02 -0.05 -0.03 0.02 0.18 -0.09 0.14 -0.01 3 6 -0.01 0.00 -0.03 -0.02 0.01 0.03 -0.06 0.06 -0.01 4 6 -0.00 -0.04 -0.22 -0.02 0.02 0.05 -0.12 0.01 0.00 5 6 0.00 -0.06 -0.21 -0.01 0.01 -0.05 -0.10 -0.07 0.01 6 6 0.00 -0.03 -0.02 -0.01 -0.00 -0.18 -0.02 -0.10 0.00 7 6 -0.00 0.00 0.16 -0.01 -0.01 -0.23 0.03 -0.04 -0.02 8 6 -0.01 0.02 0.16 -0.01 -0.01 -0.13 0.01 0.04 -0.02 9 1 -0.01 0.05 0.30 -0.02 -0.02 -0.16 0.06 0.08 -0.03 10 1 0.00 0.01 0.30 -0.00 -0.02 -0.34 0.09 -0.06 -0.02 11 7 0.00 -0.04 0.00 -0.01 -0.00 -0.21 -0.02 -0.13 -0.01 12 6 0.00 -0.01 -0.08 0.01 -0.02 -0.12 0.00 -0.16 0.12 13 6 0.00 -0.00 -0.06 0.00 -0.02 -0.05 -0.01 -0.09 0.07 14 6 0.01 0.00 0.01 0.02 -0.01 0.03 0.05 -0.01 0.01 15 6 0.01 0.01 0.04 0.01 0.01 0.15 0.01 0.09 -0.07 16 6 -0.01 0.02 -0.01 -0.00 0.01 0.20 -0.08 0.11 -0.09 17 6 -0.02 0.01 -0.08 -0.02 -0.00 0.12 -0.14 0.03 -0.03 18 6 -0.01 0.00 -0.10 -0.01 -0.01 -0.01 -0.11 -0.07 0.04 19 1 -0.02 -0.00 -0.15 -0.02 -0.02 -0.06 -0.15 -0.13 0.08 20 1 -0.03 0.02 -0.11 -0.03 -0.00 0.15 -0.22 0.04 -0.04 21 1 -0.01 0.03 0.01 -0.01 0.02 0.30 -0.11 0.18 -0.15 22 1 0.01 0.02 0.10 0.02 0.02 0.21 0.06 0.15 -0.12 23 7 0.02 0.00 0.07 0.04 -0.01 -0.02 0.17 -0.02 0.01 24 8 0.09 -0.03 0.20 0.10 0.02 0.03 0.18 0.06 -0.05 25 8 -0.05 0.03 -0.01 -0.00 -0.04 -0.12 0.25 -0.10 0.07 26 1 0.01 0.02 -0.17 0.02 -0.05 -0.06 0.04 -0.22 0.27 27 1 0.00 -0.09 -0.35 -0.00 0.03 -0.02 -0.15 -0.12 0.01 28 1 -0.00 -0.06 -0.36 -0.02 0.04 0.16 -0.18 0.02 0.00 29 1 -0.02 0.07 0.11 -0.06 0.04 0.40 -0.07 0.26 -0.03 30 1 -0.06 0.22 0.23 -0.16 -0.05 0.19 0.01 0.18 -0.04 31 1 0.03 -0.07 0.28 0.07 0.08 0.19 0.01 0.21 -0.04 4 5 6 A A A Frequencies -- 53.4671 89.5034 112.5926 Red. masses -- 8.4457 3.9821 4.3431 Frc consts -- 0.0142 0.0188 0.0324 IR Inten -- 1.6070 1.1526 4.2073 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 0.22 -0.03 -0.01 0.22 -0.04 -0.11 -0.13 2 8 0.00 -0.02 -0.02 0.02 -0.04 -0.13 -0.02 -0.01 0.19 3 6 0.00 -0.02 -0.07 0.01 -0.02 -0.11 -0.03 0.02 0.07 4 6 0.02 -0.03 -0.16 0.02 0.01 -0.04 0.01 0.03 -0.07 5 6 0.02 -0.02 -0.18 0.01 0.03 0.03 0.01 0.05 -0.16 6 6 0.01 -0.01 -0.12 -0.01 0.03 0.01 -0.02 0.06 -0.12 7 6 -0.01 -0.01 -0.06 -0.01 0.01 -0.10 -0.06 0.05 -0.00 8 6 -0.01 -0.01 -0.02 0.00 -0.02 -0.16 -0.07 0.03 0.10 9 1 -0.02 -0.01 0.05 -0.00 -0.04 -0.24 -0.10 0.03 0.21 10 1 -0.02 -0.00 -0.02 -0.02 0.01 -0.13 -0.09 0.06 0.03 11 7 -0.00 0.02 -0.12 -0.01 0.04 0.08 -0.02 0.08 -0.14 12 6 0.04 0.00 0.05 -0.01 0.03 0.12 0.00 0.02 0.07 13 6 0.02 0.03 0.06 -0.00 0.00 0.11 0.01 -0.00 0.08 14 6 0.00 0.01 0.04 -0.01 -0.01 -0.01 0.00 -0.02 -0.02 15 6 0.01 -0.02 0.00 -0.01 -0.01 -0.15 0.00 -0.02 -0.15 16 6 0.04 -0.02 0.00 0.00 -0.01 -0.15 0.02 -0.03 -0.11 17 6 0.05 -0.00 0.03 0.02 -0.01 0.03 0.04 -0.02 0.08 18 6 0.04 0.02 0.05 0.01 -0.00 0.15 0.03 -0.01 0.17 19 1 0.05 0.04 0.05 0.02 0.00 0.27 0.04 -0.00 0.29 20 1 0.08 -0.01 0.02 0.03 -0.01 0.06 0.05 -0.03 0.15 21 1 0.04 -0.04 -0.02 0.01 -0.01 -0.27 0.03 -0.03 -0.21 22 1 -0.00 -0.04 -0.02 -0.02 -0.01 -0.26 -0.01 -0.02 -0.26 23 7 -0.04 0.02 0.06 -0.00 -0.01 0.01 0.03 -0.02 0.02 24 8 -0.29 0.01 -0.27 0.05 -0.02 0.10 0.07 -0.03 0.09 25 8 0.18 0.05 0.41 -0.06 -0.00 -0.07 0.02 -0.02 0.00 26 1 0.08 -0.06 0.19 -0.02 0.03 0.13 0.02 -0.04 0.23 27 1 0.02 -0.04 -0.24 0.00 0.05 0.11 0.03 0.04 -0.27 28 1 0.03 -0.04 -0.21 0.02 0.01 -0.01 0.04 0.01 -0.11 29 1 -0.03 -0.00 0.28 -0.03 -0.01 0.34 -0.01 -0.16 -0.17 30 1 -0.16 0.10 0.26 -0.24 0.14 0.27 0.08 -0.27 -0.20 31 1 0.08 -0.09 0.30 0.15 -0.13 0.34 -0.21 0.03 -0.26 7 8 9 A A A Frequencies -- 130.5372 161.5658 188.8585 Red. masses -- 4.7156 4.9394 6.0479 Frc consts -- 0.0473 0.0760 0.1271 IR Inten -- 13.8648 4.0135 2.6163 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 -0.04 0.03 0.06 -0.03 -0.20 -0.00 -0.01 2 8 -0.03 0.06 0.11 -0.03 0.04 0.19 -0.18 -0.00 -0.06 3 6 0.01 -0.03 0.01 0.00 -0.03 -0.02 -0.17 -0.02 0.00 4 6 -0.03 -0.07 0.00 -0.00 -0.06 -0.12 -0.17 -0.02 0.05 5 6 -0.00 -0.11 -0.02 0.01 -0.07 -0.11 -0.14 -0.05 0.05 6 6 0.03 -0.12 -0.01 0.01 -0.06 -0.01 -0.07 -0.07 0.03 7 6 0.06 -0.10 -0.06 0.03 -0.06 -0.06 -0.09 -0.07 0.01 8 6 0.06 -0.06 -0.06 0.03 -0.05 -0.08 -0.11 -0.04 -0.00 9 1 0.09 -0.03 -0.09 0.04 -0.04 -0.09 -0.07 -0.01 -0.03 10 1 0.10 -0.11 -0.06 0.04 -0.07 -0.05 -0.09 -0.07 0.00 11 7 0.02 -0.13 0.09 -0.00 -0.02 0.13 -0.04 -0.03 0.05 12 6 0.03 -0.01 -0.16 0.03 0.02 0.16 0.03 0.08 -0.02 13 6 0.01 0.03 -0.05 0.02 0.04 0.16 0.08 0.09 -0.02 14 6 0.01 0.04 -0.12 0.01 0.02 0.18 0.07 0.04 -0.03 15 6 0.01 0.04 -0.15 0.01 -0.00 0.12 0.11 -0.05 0.00 16 6 0.00 0.04 -0.03 0.03 0.00 -0.08 0.21 -0.07 0.02 17 6 0.00 0.02 0.16 0.05 0.03 -0.18 0.26 -0.02 -0.01 18 6 -0.00 0.02 0.12 0.04 0.04 -0.02 0.21 0.07 -0.03 19 1 -0.00 0.02 0.22 0.05 0.06 -0.08 0.27 0.15 -0.04 20 1 0.00 0.01 0.31 0.06 0.04 -0.39 0.32 -0.03 -0.01 21 1 -0.00 0.04 -0.04 0.04 -0.01 -0.18 0.24 -0.14 0.05 22 1 0.01 0.04 -0.23 0.00 -0.02 0.16 0.05 -0.12 0.02 23 7 -0.05 0.05 0.00 -0.05 0.03 0.01 0.07 0.05 -0.01 24 8 -0.08 -0.06 0.08 -0.06 0.09 -0.06 0.08 0.04 0.01 25 8 -0.08 0.18 0.06 -0.11 -0.04 -0.13 0.07 0.06 -0.01 26 1 0.05 0.10 -0.47 0.06 0.02 0.13 0.09 0.09 -0.08 27 1 -0.02 -0.13 -0.03 -0.00 -0.09 -0.16 -0.17 -0.08 0.05 28 1 -0.06 -0.05 0.03 -0.01 -0.06 -0.15 -0.17 -0.02 0.07 29 1 0.01 0.21 0.06 -0.02 0.14 0.21 -0.18 -0.03 -0.08 30 1 0.11 -0.05 -0.12 0.02 -0.25 -0.20 -0.19 0.07 0.03 31 1 0.13 0.26 -0.16 0.15 0.32 -0.26 -0.24 -0.07 0.05 10 11 12 A A A Frequencies -- 209.9854 238.2894 258.0174 Red. masses -- 2.3275 2.0052 2.5994 Frc consts -- 0.0605 0.0671 0.1020 IR Inten -- 3.6180 3.6185 4.4571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.10 0.01 0.10 0.12 -0.01 -0.09 -0.08 -0.00 2 8 0.00 0.00 0.07 -0.01 -0.02 -0.05 0.01 0.01 -0.11 3 6 -0.00 0.04 -0.06 0.00 -0.08 -0.00 -0.01 0.06 0.02 4 6 0.00 0.04 -0.09 0.02 -0.06 0.01 -0.03 0.04 0.07 5 6 -0.01 0.05 -0.02 0.01 -0.01 0.03 -0.02 -0.02 0.02 6 6 -0.01 0.05 0.08 -0.02 0.01 0.02 0.03 -0.04 -0.03 7 6 -0.00 0.05 0.02 -0.05 -0.02 0.05 0.04 0.00 0.05 8 6 -0.00 0.04 -0.08 -0.03 -0.06 0.04 0.02 0.06 0.08 9 1 -0.00 0.03 -0.12 -0.04 -0.08 0.03 0.04 0.08 0.08 10 1 -0.01 0.06 0.04 -0.08 -0.01 0.06 0.08 -0.01 0.06 11 7 0.01 -0.00 0.16 -0.04 0.07 -0.09 0.04 -0.06 -0.12 12 6 -0.03 0.02 -0.03 -0.02 0.04 0.04 0.06 -0.08 0.00 13 6 -0.01 -0.02 -0.05 -0.02 0.03 -0.03 0.04 -0.03 0.04 14 6 -0.00 -0.02 -0.06 -0.04 0.01 -0.04 0.07 0.01 0.06 15 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.02 0.06 0.03 0.02 16 6 -0.01 -0.01 0.04 0.01 -0.03 0.02 0.01 0.05 -0.03 17 6 -0.02 -0.02 0.01 0.03 -0.01 0.02 -0.02 0.01 -0.01 18 6 -0.01 -0.02 -0.05 0.01 0.03 -0.02 -0.00 -0.02 0.04 19 1 -0.02 -0.03 -0.07 0.03 0.05 -0.02 -0.02 -0.05 0.05 20 1 -0.02 -0.02 0.04 0.06 -0.01 0.06 -0.05 0.02 -0.04 21 1 -0.01 -0.01 0.10 0.02 -0.06 0.06 -0.00 0.09 -0.08 22 1 -0.00 -0.00 0.01 -0.05 -0.04 -0.03 0.08 0.06 0.02 23 7 0.04 -0.02 -0.01 -0.01 -0.00 -0.01 -0.01 0.02 0.01 24 8 0.04 -0.02 -0.01 0.03 0.02 0.02 -0.06 -0.03 -0.01 25 8 0.08 -0.02 0.05 0.02 -0.03 0.01 -0.08 0.08 -0.05 26 1 -0.08 0.08 -0.21 -0.01 -0.03 0.23 0.09 -0.12 0.10 27 1 -0.01 0.04 -0.03 0.03 0.01 0.02 -0.05 -0.04 0.02 28 1 0.00 0.04 -0.13 0.06 -0.07 0.00 -0.07 0.06 0.08 29 1 -0.07 -0.12 0.49 -0.02 0.31 0.45 -0.08 -0.11 0.51 30 1 -0.34 -0.46 -0.23 -0.08 -0.19 -0.20 -0.45 -0.36 -0.20 31 1 0.14 0.21 -0.27 0.50 0.36 -0.22 0.18 0.16 -0.21 13 14 15 A A A Frequencies -- 280.1641 323.8558 376.2246 Red. masses -- 3.4520 4.9984 9.1410 Frc consts -- 0.1596 0.3089 0.7623 IR Inten -- 5.1905 10.8876 3.5032 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.07 -0.10 0.01 0.13 -0.02 0.01 2 8 -0.01 0.01 0.05 0.09 0.08 -0.00 0.07 -0.05 0.02 3 6 -0.00 0.00 -0.03 0.06 0.11 -0.01 0.03 0.02 -0.01 4 6 -0.00 -0.01 -0.07 -0.02 0.02 0.00 0.01 0.02 -0.03 5 6 -0.01 -0.02 0.00 0.01 -0.13 0.01 -0.03 0.06 0.01 6 6 0.01 -0.01 0.05 0.04 -0.13 0.02 -0.07 0.05 -0.01 7 6 0.02 -0.02 -0.01 0.14 -0.06 0.02 -0.05 0.08 -0.01 8 6 0.01 -0.00 -0.04 0.12 0.09 -0.02 -0.04 0.05 -0.00 9 1 0.02 0.01 -0.04 0.16 0.13 -0.03 -0.08 0.02 0.02 10 1 0.03 -0.03 -0.03 0.28 -0.10 0.04 -0.05 0.08 -0.02 11 7 0.01 0.04 -0.02 -0.02 -0.05 -0.07 -0.05 -0.11 -0.00 12 6 0.02 -0.07 0.27 0.02 -0.02 0.04 -0.11 -0.19 0.01 13 6 0.02 -0.02 -0.05 -0.07 0.12 -0.06 -0.10 -0.15 0.03 14 6 0.04 0.01 -0.13 -0.16 0.05 -0.04 -0.01 0.02 0.01 15 6 0.04 0.03 -0.06 -0.13 -0.06 -0.09 0.03 -0.16 0.01 16 6 0.01 0.02 0.15 -0.02 -0.10 0.02 0.06 -0.21 -0.01 17 6 -0.01 0.01 0.03 0.06 -0.00 0.06 -0.01 -0.29 -0.04 18 6 -0.01 -0.01 -0.14 0.01 0.12 -0.05 -0.05 -0.20 0.01 19 1 -0.02 -0.02 -0.19 0.06 0.19 -0.06 0.02 -0.11 0.02 20 1 -0.03 0.01 0.11 0.17 -0.03 0.16 -0.01 -0.28 -0.07 21 1 0.00 0.04 0.35 0.01 -0.20 0.06 0.04 -0.15 0.00 22 1 0.05 0.04 -0.08 -0.20 -0.13 -0.13 -0.07 -0.27 0.03 23 7 0.00 0.02 -0.06 -0.11 0.04 0.02 0.03 0.25 -0.01 24 8 -0.03 -0.11 0.03 0.04 0.20 0.06 0.09 0.33 -0.01 25 8 -0.04 0.14 -0.03 -0.01 -0.14 0.03 0.00 0.33 0.01 26 1 0.01 -0.20 0.70 0.11 -0.11 0.26 -0.15 -0.17 -0.03 27 1 -0.03 -0.05 -0.01 -0.05 -0.19 -0.01 0.00 0.10 0.05 28 1 -0.01 -0.02 -0.12 -0.15 0.06 -0.01 0.00 0.02 -0.04 29 1 0.00 -0.05 -0.14 0.03 -0.27 0.05 0.09 0.05 -0.01 30 1 0.06 0.06 0.05 -0.19 -0.10 -0.01 0.18 -0.01 0.02 31 1 -0.14 -0.06 0.05 -0.18 -0.09 -0.01 0.16 -0.01 0.02 16 17 18 A A A Frequencies -- 391.9375 417.8520 434.1542 Red. masses -- 5.5936 4.1272 3.1481 Frc consts -- 0.5063 0.4246 0.3496 IR Inten -- 7.4967 3.8200 8.3270 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.01 0.01 0.02 -0.03 0.00 0.03 -0.01 0.01 2 8 -0.03 0.05 0.14 0.06 0.02 -0.01 0.01 -0.01 0.03 3 6 0.01 -0.03 -0.21 0.03 0.04 0.02 0.00 0.00 -0.04 4 6 0.02 -0.05 -0.22 -0.02 0.00 0.05 -0.03 0.03 0.17 5 6 -0.01 0.00 0.26 -0.00 -0.07 -0.05 -0.00 -0.02 -0.17 6 6 0.01 0.01 0.22 -0.02 -0.06 -0.01 -0.02 0.01 0.03 7 6 0.00 -0.01 0.15 0.02 -0.02 0.02 -0.04 0.04 0.24 8 6 0.03 -0.03 -0.11 0.02 0.04 -0.03 0.01 -0.02 -0.24 9 1 0.04 -0.02 -0.09 0.04 0.04 -0.06 0.03 -0.05 -0.45 10 1 0.01 -0.02 0.17 0.09 -0.04 0.06 -0.06 0.07 0.50 11 7 0.01 0.05 -0.23 -0.07 0.03 -0.01 -0.02 -0.00 -0.05 12 6 -0.00 -0.02 -0.12 -0.04 0.06 0.03 -0.01 -0.01 -0.01 13 6 0.00 -0.01 -0.09 -0.05 0.05 0.00 0.00 -0.01 -0.01 14 6 0.02 0.00 0.04 -0.06 0.01 -0.20 0.02 -0.00 0.04 15 6 0.03 0.01 0.10 -0.06 -0.04 0.20 0.02 0.01 -0.02 16 6 0.02 0.02 -0.11 -0.03 -0.04 0.00 0.02 0.01 -0.01 17 6 0.00 -0.00 0.01 0.00 0.01 -0.18 0.00 -0.00 0.03 18 6 0.01 -0.02 0.11 -0.01 0.04 0.21 0.01 -0.01 -0.02 19 1 0.01 -0.02 0.25 0.01 0.05 0.47 0.01 -0.01 -0.05 20 1 -0.01 0.00 0.03 0.04 0.01 -0.39 -0.01 -0.00 0.06 21 1 0.01 0.04 -0.23 -0.01 -0.07 0.06 0.01 0.02 -0.04 22 1 0.03 0.01 0.20 -0.07 -0.07 0.51 0.02 0.02 -0.05 23 7 0.00 0.01 0.02 0.02 -0.01 -0.13 0.01 -0.00 0.02 24 8 -0.02 0.01 -0.01 0.05 -0.12 0.02 -0.01 0.00 -0.01 25 8 -0.02 0.00 -0.01 0.07 0.10 0.02 -0.01 -0.01 -0.01 26 1 -0.01 -0.12 0.18 -0.02 0.04 0.07 0.01 -0.04 0.07 27 1 -0.04 0.01 0.40 -0.01 -0.10 -0.11 0.02 -0.07 -0.39 28 1 0.02 -0.06 -0.33 -0.09 0.03 0.08 -0.06 0.07 0.37 29 1 -0.02 -0.05 -0.14 0.05 -0.07 0.02 0.03 0.00 -0.07 30 1 0.05 0.03 0.04 -0.02 -0.02 0.00 0.08 0.04 0.04 31 1 -0.21 -0.01 0.02 0.00 -0.03 0.01 0.01 -0.04 0.04 19 20 21 A A A Frequencies -- 447.5607 497.4212 509.4426 Red. masses -- 5.4932 5.2815 3.2095 Frc consts -- 0.6483 0.7699 0.4908 IR Inten -- 0.2805 1.9259 2.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.08 0.04 -0.03 -0.02 0.00 -0.02 0.01 0.00 2 8 0.15 -0.11 0.05 0.09 0.12 0.00 -0.03 0.00 0.05 3 6 0.02 0.12 -0.05 0.09 0.04 -0.04 0.01 -0.05 -0.17 4 6 -0.11 0.06 -0.08 0.00 -0.06 0.00 0.02 -0.00 -0.00 5 6 -0.15 -0.03 0.07 0.03 -0.16 0.05 0.00 0.06 0.07 6 6 -0.16 -0.05 0.00 -0.05 -0.12 -0.04 0.02 0.02 -0.13 7 6 -0.07 0.06 -0.03 0.01 -0.09 0.01 -0.01 0.05 0.08 8 6 -0.10 0.18 -0.00 0.03 0.04 0.01 0.00 -0.02 -0.01 9 1 -0.09 0.19 0.07 0.01 0.04 0.12 -0.04 -0.01 0.25 10 1 0.06 0.02 -0.03 0.14 -0.12 0.12 -0.08 0.09 0.34 11 7 -0.13 -0.15 -0.01 -0.16 0.19 -0.03 0.03 -0.10 -0.03 12 6 -0.05 -0.05 -0.01 -0.14 0.21 -0.06 0.06 -0.04 -0.02 13 6 -0.01 0.04 0.01 -0.05 -0.05 0.16 0.01 0.03 0.21 14 6 0.02 0.03 0.03 0.03 -0.03 0.17 -0.03 0.01 -0.04 15 6 0.02 0.07 -0.02 0.00 -0.01 -0.08 -0.04 -0.01 -0.11 16 6 0.08 0.08 0.00 0.00 -0.02 0.04 -0.03 -0.03 0.15 17 6 0.08 0.08 0.02 -0.02 -0.06 0.03 0.00 0.03 -0.11 18 6 0.07 0.06 -0.03 -0.02 -0.07 -0.09 -0.01 0.06 0.02 19 1 0.09 0.09 -0.06 -0.01 -0.04 -0.37 -0.01 0.06 -0.13 20 1 0.07 0.08 0.04 -0.06 -0.05 -0.04 0.05 0.04 -0.35 21 1 0.09 0.04 -0.01 -0.01 0.02 -0.03 -0.01 -0.07 0.30 22 1 0.02 0.07 -0.07 -0.01 -0.00 -0.35 -0.05 -0.01 -0.24 23 7 0.01 -0.05 0.01 0.12 -0.01 0.02 -0.02 -0.00 -0.05 24 8 -0.03 -0.09 -0.00 0.03 -0.09 -0.05 0.01 -0.02 0.02 25 8 -0.00 -0.06 -0.02 0.04 0.11 -0.03 0.02 0.00 0.01 26 1 0.07 -0.07 -0.03 -0.22 0.26 -0.17 0.15 0.02 -0.25 27 1 -0.16 -0.02 0.14 0.01 -0.15 0.17 0.01 0.14 0.34 28 1 -0.29 0.11 -0.14 -0.14 -0.01 0.07 0.04 0.03 0.27 29 1 0.20 0.06 0.00 0.07 -0.18 0.03 -0.02 0.01 -0.02 30 1 0.38 -0.08 0.05 -0.14 -0.02 -0.02 0.01 -0.00 -0.00 31 1 0.36 -0.07 0.04 -0.15 -0.00 -0.01 -0.05 0.02 -0.01 22 23 24 A A A Frequencies -- 550.1528 555.2590 582.4986 Red. masses -- 4.9654 2.5092 5.2555 Frc consts -- 0.8855 0.4558 1.0506 IR Inten -- 32.6348 27.0544 0.2889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.03 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 2 8 0.10 0.22 -0.03 -0.00 -0.02 -0.03 -0.02 -0.02 0.00 3 6 0.15 -0.08 0.06 -0.02 0.02 0.18 -0.00 -0.03 0.00 4 6 0.10 -0.19 0.03 0.00 -0.00 -0.04 0.01 -0.01 -0.00 5 6 0.03 0.03 -0.02 -0.01 0.01 0.00 -0.01 0.07 -0.00 6 6 -0.14 0.07 -0.00 -0.01 0.03 0.19 0.01 0.04 0.00 7 6 -0.07 0.14 -0.03 0.00 0.01 -0.00 0.02 0.06 0.00 8 6 0.03 -0.08 0.01 0.01 -0.01 -0.04 0.03 -0.02 0.00 9 1 -0.17 -0.27 -0.05 0.05 -0.06 -0.45 0.01 -0.04 -0.02 10 1 -0.12 0.15 -0.09 0.02 -0.03 -0.36 -0.03 0.07 -0.03 11 7 -0.12 -0.15 0.01 0.01 -0.02 -0.09 0.03 -0.12 -0.00 12 6 -0.11 -0.13 0.02 0.02 -0.01 -0.08 0.07 -0.06 0.02 13 6 -0.08 -0.01 -0.02 -0.00 0.01 0.13 -0.04 0.14 0.01 14 6 -0.02 0.05 -0.01 -0.01 0.00 0.03 -0.07 0.01 0.18 15 6 -0.01 0.08 0.02 -0.02 -0.01 -0.08 -0.13 -0.11 0.11 16 6 0.12 0.08 -0.01 -0.01 -0.02 0.10 -0.13 -0.13 -0.14 17 6 0.09 0.03 0.00 -0.00 0.01 -0.07 0.01 0.02 0.16 18 6 0.07 -0.00 -0.00 -0.01 0.02 0.03 -0.07 0.20 -0.10 19 1 0.12 0.06 0.04 -0.01 0.03 -0.11 -0.04 0.24 -0.28 20 1 0.02 0.04 0.04 0.02 0.02 -0.26 0.23 -0.02 0.26 21 1 0.14 0.03 -0.01 -0.01 -0.03 0.16 -0.10 -0.19 -0.45 22 1 -0.04 0.04 0.05 -0.03 -0.01 -0.24 -0.18 -0.15 -0.03 23 7 -0.00 -0.01 0.00 0.00 0.00 -0.02 0.13 -0.01 -0.05 24 8 -0.03 -0.04 0.01 0.01 -0.02 0.00 0.05 -0.17 -0.04 25 8 0.00 -0.04 -0.01 0.01 0.01 -0.00 0.08 0.16 -0.05 26 1 -0.03 -0.14 -0.00 0.08 -0.02 -0.09 0.20 -0.10 0.07 27 1 0.21 0.20 -0.06 0.03 -0.06 -0.36 0.02 0.09 -0.02 28 1 0.18 -0.22 -0.01 0.05 -0.07 -0.45 0.08 -0.03 -0.02 29 1 0.07 -0.27 0.04 -0.01 0.01 -0.01 -0.02 0.03 -0.01 30 1 -0.32 0.03 -0.04 -0.01 0.02 0.01 0.00 0.01 0.00 31 1 -0.31 0.03 -0.02 0.03 -0.02 0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 638.4688 653.1099 692.4705 Red. masses -- 5.9032 6.8643 6.4440 Frc consts -- 1.4178 1.7251 1.8206 IR Inten -- 0.8925 3.3903 12.9963 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.01 0.05 -0.06 0.01 -0.04 0.01 -0.01 2 8 0.11 0.11 -0.00 -0.02 -0.07 0.01 -0.08 -0.09 0.01 3 6 0.07 -0.02 0.02 -0.01 -0.09 -0.01 -0.03 -0.01 -0.04 4 6 -0.09 -0.15 0.01 -0.26 -0.21 0.01 0.03 0.06 0.01 5 6 -0.13 -0.01 0.02 -0.33 0.10 -0.05 0.04 0.02 -0.04 6 6 -0.10 0.02 -0.01 0.02 0.08 -0.02 0.03 0.01 0.02 7 6 -0.07 0.09 -0.01 0.26 0.21 -0.01 0.12 0.01 -0.02 8 6 -0.03 -0.02 -0.01 0.33 -0.10 0.05 0.11 -0.00 0.03 9 1 -0.15 -0.14 -0.03 0.29 -0.13 0.09 0.17 0.08 0.12 10 1 -0.10 0.10 -0.02 0.19 0.23 0.00 0.16 0.00 -0.00 11 7 -0.01 -0.01 0.00 0.02 0.10 -0.02 -0.06 0.01 0.01 12 6 0.13 0.13 0.02 -0.03 0.06 -0.02 -0.15 -0.06 -0.02 13 6 0.17 0.11 -0.05 -0.02 -0.05 0.01 -0.18 0.12 -0.06 14 6 0.18 -0.01 -0.04 -0.04 -0.03 0.01 0.05 0.25 0.07 15 6 0.26 -0.18 -0.04 -0.07 0.05 -0.00 0.21 0.00 -0.04 16 6 -0.15 -0.12 0.00 0.02 0.03 0.01 0.18 -0.02 0.05 17 6 -0.15 -0.06 -0.03 0.03 0.02 -0.01 -0.05 -0.23 -0.06 18 6 -0.17 0.14 0.02 0.06 -0.07 0.00 -0.21 0.12 0.06 19 1 -0.25 0.03 0.16 0.06 -0.07 -0.03 -0.03 0.35 0.14 20 1 0.08 -0.10 0.04 -0.06 0.04 -0.04 0.02 -0.23 -0.13 21 1 -0.24 0.11 0.14 0.04 -0.03 -0.01 0.08 0.25 0.06 22 1 0.36 -0.07 0.07 -0.08 0.04 -0.03 0.06 -0.16 -0.19 23 7 -0.02 0.01 0.04 0.00 -0.01 -0.00 0.05 0.06 0.04 24 8 -0.01 0.05 0.01 0.01 0.01 -0.01 -0.11 -0.11 0.04 25 8 -0.02 -0.05 0.00 -0.01 0.02 0.01 0.08 -0.11 -0.07 26 1 0.22 0.11 0.02 -0.13 0.05 0.06 -0.17 -0.08 0.05 27 1 -0.04 0.05 -0.04 -0.31 0.12 -0.02 0.02 0.02 0.02 28 1 -0.13 -0.15 -0.05 -0.19 -0.22 0.06 0.09 0.06 0.14 29 1 0.13 -0.18 0.03 0.00 0.02 -0.00 -0.11 0.14 -0.02 30 1 -0.07 -0.02 -0.01 0.10 -0.06 0.02 0.06 0.01 0.00 31 1 -0.08 -0.02 -0.00 0.10 -0.05 0.01 0.06 0.01 -0.00 28 29 30 A A A Frequencies -- 718.0729 739.7048 761.9343 Red. masses -- 4.4304 3.0423 2.1441 Frc consts -- 1.3459 0.9808 0.7334 IR Inten -- 18.1470 26.0770 30.6565 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.02 -0.01 0.01 -0.03 0.01 -0.00 2 8 0.01 0.01 0.01 0.03 0.04 0.02 -0.03 -0.04 0.01 3 6 0.01 -0.01 -0.08 0.02 -0.03 -0.21 0.01 -0.01 -0.09 4 6 0.01 0.01 0.04 -0.03 0.01 0.10 0.02 0.01 0.04 5 6 0.01 -0.00 -0.05 -0.02 -0.02 -0.12 0.03 -0.02 -0.03 6 6 -0.01 0.01 0.06 -0.01 0.04 0.22 -0.03 0.01 0.10 7 6 -0.01 -0.01 -0.05 -0.03 -0.03 -0.10 0.03 0.04 -0.03 8 6 -0.02 0.00 0.04 -0.05 -0.00 0.11 0.03 0.03 0.05 9 1 -0.04 0.01 0.17 -0.09 0.01 0.32 0.03 0.04 0.05 10 1 -0.02 -0.01 -0.08 -0.05 -0.05 -0.37 0.10 0.00 -0.22 11 7 0.01 -0.01 0.02 0.05 0.02 -0.01 -0.05 -0.03 -0.04 12 6 -0.01 -0.02 -0.01 0.02 -0.02 -0.04 -0.01 0.02 -0.01 13 6 0.00 0.01 -0.22 0.01 -0.01 -0.00 0.00 -0.00 0.16 14 6 -0.02 -0.06 0.14 0.00 0.00 0.03 0.01 -0.01 -0.09 15 6 -0.11 -0.01 -0.14 0.01 0.00 0.03 0.01 -0.01 -0.02 16 6 -0.07 -0.05 0.11 0.01 0.01 0.03 -0.01 0.00 -0.10 17 6 0.03 0.08 -0.16 -0.00 0.00 0.03 0.00 0.01 0.00 18 6 0.04 0.03 0.11 0.00 -0.01 0.02 -0.00 0.01 -0.07 19 1 0.02 -0.02 0.58 -0.00 -0.01 -0.20 -0.01 -0.00 0.03 20 1 0.10 0.06 -0.00 -0.02 0.02 -0.28 0.02 -0.02 0.45 21 1 -0.02 -0.19 0.43 -0.00 0.03 -0.33 -0.00 -0.03 0.48 22 1 -0.09 0.01 -0.14 0.00 0.01 -0.28 0.05 -0.01 0.57 23 7 0.17 -0.04 0.22 -0.07 0.01 -0.10 0.04 -0.01 0.07 24 8 -0.00 -0.00 -0.09 0.01 -0.00 0.03 -0.01 0.01 -0.02 25 8 -0.05 0.06 -0.06 0.02 -0.00 0.03 -0.02 -0.00 -0.01 26 1 -0.01 -0.08 0.16 0.01 -0.07 0.11 0.05 0.04 -0.12 27 1 0.01 -0.01 -0.06 -0.03 -0.07 -0.28 0.07 -0.02 -0.16 28 1 -0.00 0.03 0.18 -0.08 0.06 0.38 0.02 0.02 0.11 29 1 0.01 -0.01 0.00 0.05 -0.06 0.01 -0.06 0.06 -0.02 30 1 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.01 0.00 31 1 -0.01 0.01 -0.00 -0.03 0.00 -0.00 0.01 0.01 -0.00 31 32 33 A A A Frequencies -- 779.7311 808.2097 813.6351 Red. masses -- 4.4031 2.5850 1.2588 Frc consts -- 1.5772 0.9948 0.4910 IR Inten -- 21.2634 16.7748 5.0371 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.05 0.02 0.00 -0.00 0.00 -0.00 0.00 0.00 2 8 0.12 0.15 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 -0.04 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.01 4 6 -0.11 0.03 -0.02 -0.00 0.00 0.00 -0.00 0.01 0.07 5 6 -0.12 0.07 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.06 6 6 0.11 0.03 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 7 6 -0.09 -0.17 0.02 -0.00 -0.00 0.00 0.01 -0.00 -0.07 8 6 -0.08 -0.12 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.09 9 1 -0.07 -0.12 -0.03 -0.00 -0.00 -0.01 -0.07 0.08 0.64 10 1 -0.30 -0.11 -0.02 -0.00 -0.00 -0.02 -0.03 0.05 0.43 11 7 0.18 0.08 0.01 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 12 6 0.06 -0.05 -0.03 0.01 0.00 0.01 0.01 0.00 -0.01 13 6 -0.06 0.01 0.08 -0.01 0.01 0.03 -0.00 0.00 0.01 14 6 -0.06 0.10 -0.02 -0.01 0.01 -0.22 -0.00 0.00 -0.00 15 6 -0.08 0.06 -0.02 -0.02 -0.00 0.04 -0.01 0.00 -0.00 16 6 0.07 0.01 -0.06 -0.01 -0.01 0.04 0.00 0.00 -0.00 17 6 -0.00 -0.10 -0.02 0.00 -0.01 0.10 -0.00 -0.01 -0.00 18 6 -0.04 -0.01 -0.03 -0.01 0.01 0.04 -0.00 -0.01 -0.00 19 1 0.03 0.07 0.05 0.01 0.05 -0.49 0.00 -0.00 -0.01 20 1 -0.05 -0.10 0.29 0.01 0.02 -0.58 -0.01 -0.01 0.01 21 1 0.08 -0.02 0.36 -0.02 0.01 -0.54 0.00 0.00 0.02 22 1 -0.18 -0.08 0.34 -0.03 -0.01 -0.03 -0.01 -0.00 0.02 23 7 0.06 0.05 0.06 0.12 -0.01 0.21 0.00 0.00 0.00 24 8 -0.07 -0.05 0.01 -0.04 0.02 -0.05 -0.00 -0.00 0.00 25 8 0.05 -0.03 -0.06 -0.04 -0.01 -0.05 0.00 -0.00 -0.00 26 1 0.00 -0.02 -0.08 0.03 0.00 -0.00 0.03 -0.01 0.01 27 1 -0.25 -0.04 0.01 0.00 -0.00 -0.03 0.05 -0.07 -0.41 28 1 -0.10 0.03 -0.02 0.00 -0.00 -0.01 0.05 -0.08 -0.43 29 1 0.21 -0.24 0.05 0.00 -0.00 -0.00 -0.01 0.01 0.02 30 1 -0.05 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 31 1 -0.05 -0.04 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 34 35 36 A A A Frequencies -- 841.3512 849.4460 874.1179 Red. masses -- 4.4597 2.0812 8.4335 Frc consts -- 1.8600 0.8848 3.7966 IR Inten -- 20.0058 73.5234 24.9289 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 2 8 -0.04 -0.06 0.02 -0.01 -0.02 -0.03 0.01 0.02 -0.00 3 6 0.05 -0.00 -0.09 -0.00 0.02 0.14 -0.02 -0.01 -0.01 4 6 -0.00 -0.14 0.08 0.00 -0.08 -0.09 0.02 0.14 -0.01 5 6 0.04 -0.12 0.08 0.02 -0.08 -0.08 -0.02 0.11 -0.02 6 6 -0.03 -0.02 -0.07 -0.01 0.02 0.11 -0.03 -0.01 -0.00 7 6 -0.02 0.16 0.02 -0.01 0.06 -0.05 0.03 -0.10 0.02 8 6 -0.08 0.15 0.04 -0.03 0.05 -0.10 0.10 -0.11 0.03 9 1 -0.13 0.02 -0.38 -0.12 0.08 0.42 0.18 -0.05 0.01 10 1 0.10 0.11 -0.23 -0.00 0.08 0.24 0.00 -0.10 0.00 11 7 0.08 0.00 0.02 0.04 0.02 -0.01 -0.14 -0.04 -0.00 12 6 0.17 0.10 0.03 0.03 -0.01 -0.04 -0.13 -0.00 -0.00 13 6 0.04 0.00 -0.05 0.01 -0.01 0.02 0.08 -0.09 -0.00 14 6 -0.05 0.06 0.02 -0.01 0.01 -0.00 0.07 -0.02 -0.01 15 6 -0.13 0.06 0.02 -0.02 0.00 -0.01 0.04 -0.12 -0.00 16 6 0.01 0.01 0.02 -0.02 -0.01 -0.01 -0.25 -0.10 0.01 17 6 -0.03 -0.11 -0.02 -0.00 0.00 0.01 0.04 0.24 0.02 18 6 0.03 -0.13 -0.01 0.01 -0.01 0.01 0.17 -0.08 -0.01 19 1 0.01 -0.16 0.12 0.00 -0.03 -0.08 0.00 -0.29 0.02 20 1 -0.18 -0.10 0.04 -0.00 0.00 -0.01 0.15 0.22 -0.03 21 1 0.02 -0.02 -0.04 -0.01 -0.04 0.06 -0.19 -0.25 -0.07 22 1 -0.23 -0.04 -0.10 -0.03 -0.01 0.08 0.16 0.02 0.01 23 7 0.03 0.12 0.01 0.01 0.04 0.00 0.02 0.29 -0.00 24 8 -0.11 -0.04 0.07 -0.04 -0.01 0.02 -0.25 -0.01 0.17 25 8 0.11 -0.04 -0.08 0.04 -0.01 -0.03 0.25 -0.08 -0.16 26 1 0.27 0.09 -0.00 0.02 -0.05 0.09 -0.15 -0.01 0.00 27 1 0.17 -0.10 -0.27 -0.01 0.05 0.51 -0.05 0.08 -0.05 28 1 -0.10 -0.16 -0.27 -0.12 0.04 0.57 0.16 0.10 -0.07 29 1 -0.09 0.10 -0.04 -0.03 0.04 0.01 0.04 -0.05 0.01 30 1 0.02 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.01 -0.00 31 1 0.01 0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 893.0391 905.4903 953.1180 Red. masses -- 2.5774 1.8752 1.3893 Frc consts -- 1.2111 0.9059 0.7436 IR Inten -- 6.0796 5.1186 1.9169 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 8 0.01 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 0.01 3 6 -0.02 -0.01 0.04 -0.01 -0.01 0.01 0.00 -0.01 -0.02 4 6 0.02 0.09 -0.05 0.02 0.05 -0.02 0.00 0.01 0.02 5 6 -0.01 0.08 -0.03 -0.01 0.05 -0.01 0.00 0.00 -0.03 6 6 -0.03 -0.01 0.06 -0.02 -0.02 0.00 -0.01 0.00 0.05 7 6 0.01 -0.04 0.01 0.00 -0.02 0.00 0.01 -0.02 -0.13 8 6 0.05 -0.07 -0.02 0.03 -0.03 0.01 -0.01 0.01 0.10 9 1 0.06 -0.02 0.21 0.04 -0.02 0.02 0.04 -0.08 -0.51 10 1 -0.02 -0.04 -0.05 -0.00 -0.02 -0.01 -0.06 0.09 0.76 11 7 -0.11 -0.11 -0.04 -0.06 -0.07 0.01 -0.01 -0.01 0.00 12 6 0.10 0.15 0.03 0.06 0.09 -0.00 0.01 0.02 -0.04 13 6 0.04 0.04 0.01 0.02 0.03 -0.08 0.00 0.00 0.02 14 6 -0.02 0.00 -0.04 -0.01 -0.01 0.07 -0.00 -0.00 -0.01 15 6 -0.05 0.04 0.08 -0.03 0.03 -0.10 -0.00 0.00 0.01 16 6 0.03 0.02 0.04 0.01 0.02 -0.04 0.00 0.00 -0.00 17 6 -0.03 -0.10 -0.05 -0.02 -0.07 0.05 -0.00 -0.01 -0.01 18 6 0.00 -0.07 -0.08 0.01 -0.05 0.10 0.00 -0.01 -0.00 19 1 -0.02 -0.12 0.45 0.02 -0.02 -0.53 -0.00 -0.01 0.00 20 1 -0.15 -0.10 0.27 -0.10 -0.04 -0.38 -0.01 -0.01 0.06 21 1 0.01 0.09 -0.26 0.01 0.03 0.29 -0.00 0.01 0.01 22 1 -0.11 0.01 -0.44 -0.02 0.00 0.54 -0.01 0.00 -0.06 23 7 0.01 -0.01 0.02 -0.02 0.00 -0.03 0.00 -0.00 0.00 24 8 0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 25 8 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 0.00 0.00 26 1 0.32 0.12 -0.02 0.19 -0.01 0.23 0.04 -0.07 0.19 27 1 -0.01 0.12 0.05 0.00 0.07 0.00 -0.02 0.04 0.18 28 1 0.10 0.11 0.23 0.07 0.04 0.06 0.03 -0.02 -0.12 29 1 0.03 -0.03 0.01 0.01 -0.01 0.00 0.01 -0.01 -0.01 30 1 -0.01 -0.01 -0.00 -0.01 -0.00 -0.00 -0.01 0.01 0.00 31 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 969.4585 980.6083 990.1380 Red. masses -- 1.3446 1.4838 1.5108 Frc consts -- 0.7446 0.8406 0.8727 IR Inten -- 1.1303 0.7274 4.0086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.00 2 8 -0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.02 0.01 -0.00 0.00 0.01 -0.00 0.00 4 6 -0.01 0.02 0.11 0.01 -0.01 -0.01 0.01 -0.01 -0.01 5 6 0.01 -0.02 -0.12 -0.01 0.02 0.03 -0.01 0.01 0.02 6 6 0.00 0.00 0.01 -0.00 -0.01 -0.04 -0.00 -0.01 -0.04 7 6 -0.01 0.01 0.04 -0.00 0.00 0.03 -0.00 -0.00 0.02 8 6 0.00 -0.00 -0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.01 9 1 -0.02 0.02 0.15 -0.02 0.01 0.05 -0.02 0.01 0.03 10 1 0.00 -0.02 -0.22 0.04 -0.02 -0.13 0.03 -0.02 -0.09 11 7 -0.01 -0.01 0.01 0.01 -0.01 0.06 0.01 -0.01 0.06 12 6 0.01 0.01 -0.02 -0.01 0.03 -0.11 -0.01 0.03 -0.12 13 6 0.00 0.00 0.01 -0.01 -0.00 0.02 -0.01 -0.00 0.06 14 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.00 -0.01 0.00 15 6 -0.00 0.00 0.01 0.01 -0.01 0.09 0.01 0.00 -0.08 16 6 0.00 0.00 -0.00 -0.01 0.00 -0.06 0.01 -0.00 0.09 17 6 -0.00 -0.01 -0.00 -0.00 0.01 -0.04 0.00 0.00 -0.01 18 6 0.00 -0.00 0.00 0.01 -0.01 0.06 -0.00 0.01 -0.06 19 1 0.00 -0.00 -0.01 0.01 0.01 -0.33 -0.00 -0.01 0.32 20 1 -0.01 -0.01 0.03 -0.00 0.00 0.23 0.01 -0.00 0.05 21 1 -0.00 0.01 0.01 -0.00 -0.01 0.36 -0.01 0.03 -0.50 22 1 -0.00 0.00 -0.03 -0.01 0.00 -0.49 0.05 0.01 0.46 23 7 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 24 8 -0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 25 8 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 26 1 0.01 -0.04 0.12 0.02 -0.21 0.57 0.02 -0.22 0.57 27 1 -0.07 0.12 0.68 0.01 -0.02 -0.14 -0.00 -0.01 -0.08 28 1 0.05 -0.10 -0.61 0.03 0.00 0.08 0.03 -0.01 0.04 29 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.01 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 -0.01 0.00 -0.00 -0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 1015.3615 1021.8582 1048.8516 Red. masses -- 1.3670 2.5642 6.9498 Frc consts -- 0.8303 1.5775 4.5045 IR Inten -- 2.5197 0.1820 100.2723 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.32 0.30 -0.07 2 8 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.29 -0.29 0.06 3 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.23 0.03 0.02 4 6 -0.00 0.01 -0.00 -0.02 0.18 -0.03 -0.02 0.07 -0.01 5 6 0.01 -0.01 0.00 0.07 -0.18 0.04 -0.15 0.06 -0.03 6 6 -0.00 0.00 0.01 -0.01 0.01 -0.02 -0.01 -0.01 0.01 7 6 -0.00 0.01 -0.00 -0.02 0.18 -0.02 -0.05 -0.09 0.00 8 6 0.01 -0.01 0.00 0.06 -0.18 0.03 0.01 -0.03 0.01 9 1 -0.01 -0.02 0.00 -0.19 -0.41 0.03 -0.11 -0.16 0.01 10 1 -0.02 0.02 0.01 -0.35 0.28 -0.06 -0.11 -0.08 0.01 11 7 -0.00 0.00 -0.01 0.01 0.00 0.01 0.03 0.02 -0.00 12 6 0.00 -0.01 0.03 0.00 0.00 -0.02 0.01 -0.01 0.01 13 6 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.01 -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 6 -0.00 0.00 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.00 16 6 -0.00 -0.00 0.07 0.00 0.00 -0.01 0.01 -0.00 0.00 17 6 -0.00 0.00 -0.12 -0.00 0.00 0.01 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.09 -0.00 0.00 -0.01 -0.01 0.01 0.00 19 1 0.02 0.04 -0.54 -0.01 -0.01 0.06 -0.03 -0.01 -0.01 20 1 0.01 -0.04 0.68 0.00 0.00 -0.06 0.01 -0.00 0.01 21 1 -0.01 0.03 -0.40 0.01 -0.01 0.03 0.02 -0.02 -0.01 22 1 0.01 0.01 0.14 -0.00 -0.00 -0.01 -0.03 -0.01 0.00 23 7 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 1 -0.00 0.05 -0.13 -0.01 -0.04 0.10 -0.04 0.03 -0.10 27 1 -0.00 -0.02 0.01 -0.16 -0.40 0.01 -0.28 -0.04 0.03 28 1 -0.03 0.02 -0.01 -0.39 0.29 -0.07 -0.31 0.16 -0.08 29 1 0.00 -0.00 0.00 0.03 -0.02 0.00 -0.22 0.16 -0.04 30 1 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.19 0.20 -0.08 31 1 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.20 0.21 -0.01 46 47 48 A A A Frequencies -- 1060.9667 1098.5011 1136.5422 Red. masses -- 2.3658 3.5080 1.2976 Frc consts -- 1.5690 2.4941 0.9875 IR Inten -- 3.7063 6.3248 13.0907 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.01 0.01 -0.00 0.02 0.02 -0.00 2 8 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 4 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.05 0.05 -0.00 5 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.06 0.00 -0.01 6 6 -0.01 -0.00 0.00 0.03 0.01 0.00 0.01 -0.04 0.01 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.06 0.06 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.08 0.01 -0.01 9 1 0.01 0.01 0.00 -0.02 -0.00 -0.00 -0.38 -0.27 0.00 10 1 0.01 -0.00 0.00 -0.05 0.02 0.00 0.49 -0.06 0.04 11 7 -0.01 -0.01 -0.00 0.02 -0.01 -0.01 0.00 0.01 -0.01 12 6 0.03 0.03 0.00 0.02 0.02 0.01 0.00 0.00 0.01 13 6 0.02 -0.04 -0.01 -0.10 0.06 0.00 0.00 -0.00 0.00 14 6 -0.03 -0.06 0.00 -0.03 0.29 0.01 0.00 0.00 0.00 15 6 -0.00 -0.10 -0.01 0.10 -0.16 -0.02 0.00 -0.00 -0.00 16 6 0.22 0.01 -0.00 -0.08 -0.00 0.01 -0.00 -0.00 0.00 17 6 -0.03 0.17 0.01 -0.04 0.12 0.01 -0.00 0.00 -0.00 18 6 -0.16 0.02 0.01 0.14 -0.16 -0.01 0.00 0.00 -0.00 19 1 -0.47 -0.35 -0.05 0.11 -0.22 0.00 0.00 0.00 -0.00 20 1 -0.22 0.21 0.02 -0.44 0.18 0.02 -0.00 0.00 0.00 21 1 0.33 -0.23 -0.03 -0.15 0.20 -0.01 -0.00 -0.00 -0.00 22 1 -0.28 -0.44 0.02 -0.25 -0.58 0.05 -0.01 -0.01 0.00 23 7 0.00 0.02 0.01 0.00 -0.05 0.01 -0.00 -0.00 0.00 24 8 -0.01 0.01 0.01 0.06 -0.04 -0.05 0.00 -0.00 -0.00 25 8 0.02 0.01 -0.02 -0.05 -0.01 0.03 0.00 -0.00 -0.00 26 1 0.02 0.03 0.01 0.15 0.01 -0.02 -0.06 0.03 -0.05 27 1 0.01 0.02 0.01 -0.01 -0.02 0.01 -0.37 -0.27 0.03 28 1 0.02 -0.00 0.00 -0.04 -0.00 -0.01 0.50 -0.08 0.06 29 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.09 -0.09 0.02 30 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.08 0.01 -0.02 31 1 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.08 0.01 0.01 49 50 51 A A A Frequencies -- 1152.2377 1169.8061 1182.0746 Red. masses -- 2.1250 1.2719 1.3207 Frc consts -- 1.6622 1.0255 1.0872 IR Inten -- 43.5176 1.1736 112.0303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.02 -0.14 0.02 -0.02 0.00 2 8 -0.01 0.00 -0.00 -0.01 0.01 0.06 -0.04 0.01 -0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.01 0.00 4 6 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.02 0.03 -0.01 5 6 0.00 0.01 -0.00 -0.00 0.00 -0.00 0.02 0.04 -0.01 6 6 -0.08 -0.02 -0.00 -0.00 0.00 0.00 -0.09 -0.02 -0.00 7 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.02 -0.02 0.01 8 6 0.02 -0.02 0.00 0.00 -0.00 -0.00 -0.01 -0.04 0.00 9 1 -0.00 -0.04 0.00 -0.00 -0.00 0.02 -0.27 -0.29 0.01 10 1 0.14 -0.05 0.01 0.00 -0.00 -0.00 0.50 -0.16 0.06 11 7 0.01 0.03 0.01 0.00 0.00 0.00 0.04 0.03 0.00 12 6 -0.02 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 -0.01 13 6 0.11 -0.01 0.01 0.00 0.00 -0.00 0.03 0.01 0.00 14 6 0.08 0.20 -0.00 -0.00 -0.00 -0.00 -0.01 -0.03 -0.00 15 6 -0.07 0.10 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.00 16 6 -0.04 -0.07 -0.00 0.00 0.00 0.00 0.00 0.03 0.00 17 6 0.05 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 18 6 -0.06 -0.04 0.00 0.00 0.00 -0.00 0.02 0.02 -0.00 19 1 -0.42 -0.48 -0.04 0.00 0.00 0.00 0.07 0.08 0.01 20 1 0.50 -0.09 -0.00 -0.00 0.00 -0.00 -0.04 -0.01 -0.00 21 1 0.07 -0.39 -0.03 -0.00 0.00 0.00 -0.08 0.27 0.01 22 1 -0.14 0.04 0.03 -0.00 -0.00 -0.00 -0.14 -0.18 0.00 23 7 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.00 0.00 24 8 0.03 -0.01 -0.02 -0.00 0.00 0.00 -0.01 0.01 0.00 25 8 -0.04 -0.02 0.03 0.00 0.00 -0.00 0.01 0.01 -0.01 26 1 -0.11 -0.03 0.04 0.00 -0.00 0.00 -0.01 -0.03 -0.01 27 1 0.08 0.09 -0.00 0.00 0.00 0.00 0.32 0.32 -0.01 28 1 -0.03 0.03 -0.01 -0.00 0.00 0.01 -0.40 0.14 -0.06 29 1 -0.01 0.02 -0.00 -0.03 0.05 0.28 -0.02 0.04 -0.01 30 1 0.00 -0.00 0.00 -0.44 0.49 0.07 -0.00 -0.00 0.01 31 1 0.01 -0.00 -0.00 0.42 -0.45 0.27 -0.01 0.00 -0.01 52 53 54 A A A Frequencies -- 1187.2152 1202.7747 1211.7015 Red. masses -- 1.1472 1.4256 1.9832 Frc consts -- 0.9527 1.2151 1.7156 IR Inten -- 2.3725 11.2526 19.1042 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.00 -0.08 -0.11 0.01 0.01 0.02 -0.00 2 8 0.01 -0.00 0.00 0.01 0.06 -0.01 0.00 -0.01 0.00 3 6 -0.01 0.00 -0.00 0.07 0.05 -0.00 -0.03 -0.01 -0.00 4 6 0.01 -0.01 0.00 0.04 -0.00 0.00 0.03 0.03 -0.00 5 6 -0.01 -0.01 0.00 -0.04 -0.00 -0.00 -0.02 -0.03 0.00 6 6 0.01 0.01 -0.00 -0.02 0.01 -0.00 -0.15 -0.03 -0.01 7 6 -0.01 0.00 -0.00 -0.01 -0.02 0.00 -0.04 0.01 -0.00 8 6 0.01 0.01 -0.00 0.01 -0.02 0.00 0.07 -0.00 0.01 9 1 0.09 0.09 -0.00 -0.10 -0.13 0.01 0.34 0.25 0.00 10 1 -0.14 0.04 -0.02 -0.06 -0.01 -0.01 -0.10 0.02 -0.02 11 7 -0.01 -0.00 -0.00 0.00 0.01 0.00 0.03 0.05 0.01 12 6 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.02 -0.07 -0.02 13 6 0.02 0.00 -0.00 0.02 0.01 0.00 0.16 0.02 0.01 14 6 -0.00 -0.03 -0.00 0.01 0.00 -0.00 0.04 0.02 -0.01 15 6 -0.02 -0.03 -0.00 -0.01 -0.00 -0.00 -0.06 0.00 -0.00 16 6 -0.01 0.07 0.01 0.00 -0.00 0.00 0.01 0.00 0.00 17 6 0.05 -0.02 -0.00 -0.01 -0.01 -0.00 -0.07 -0.04 -0.00 18 6 -0.01 -0.00 0.00 0.01 0.01 0.00 0.05 0.05 0.00 19 1 -0.15 -0.17 -0.01 0.03 0.04 0.00 0.21 0.25 0.01 20 1 0.49 -0.09 -0.02 -0.09 0.01 0.00 -0.47 0.02 0.01 21 1 -0.22 0.64 0.04 0.01 -0.02 -0.00 0.01 0.00 -0.01 22 1 -0.25 -0.30 0.01 -0.03 -0.03 0.00 -0.31 -0.29 0.02 23 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 24 8 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 25 8 0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 26 1 -0.05 0.00 0.01 -0.03 -0.00 -0.01 -0.20 -0.05 -0.00 27 1 -0.10 -0.10 0.00 -0.16 -0.11 0.01 -0.07 -0.07 0.01 28 1 0.13 -0.04 0.02 0.17 -0.03 0.02 0.34 -0.05 0.04 29 1 -0.00 -0.00 0.00 -0.47 0.52 -0.12 0.10 -0.12 0.03 30 1 0.01 0.00 0.00 0.40 -0.01 0.13 -0.07 0.00 -0.02 31 1 0.01 0.00 0.00 0.40 -0.02 -0.06 -0.07 0.00 0.01 55 56 57 A A A Frequencies -- 1255.2382 1270.0363 1294.8898 Red. masses -- 2.8686 4.6433 2.1094 Frc consts -- 2.6630 4.4127 2.0839 IR Inten -- 36.9332 483.2498 15.6791 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.00 0.12 -0.04 0.02 0.02 0.00 0.00 2 8 -0.04 -0.01 -0.00 -0.24 -0.02 -0.02 -0.03 -0.01 -0.00 3 6 0.06 0.01 0.00 0.36 -0.02 0.04 0.03 0.04 -0.00 4 6 -0.02 -0.07 0.01 0.01 0.04 -0.01 0.03 -0.02 0.01 5 6 0.03 0.05 0.00 -0.06 0.10 -0.02 -0.01 -0.02 0.00 6 6 0.24 0.07 0.00 -0.03 -0.15 0.02 -0.01 0.08 -0.02 7 6 0.05 -0.03 0.01 -0.14 -0.05 -0.01 0.02 -0.03 0.01 8 6 -0.07 0.04 -0.01 0.13 0.13 -0.00 -0.01 -0.02 0.00 9 1 -0.29 -0.16 -0.01 -0.12 -0.11 -0.00 0.04 0.02 0.00 10 1 -0.14 0.04 -0.02 -0.49 0.04 -0.05 0.04 -0.04 0.00 11 7 -0.12 -0.08 -0.01 0.04 0.03 -0.00 0.01 0.01 0.01 12 6 -0.10 0.02 -0.00 0.04 0.00 0.00 -0.08 -0.07 -0.01 13 6 0.16 0.02 0.01 -0.05 -0.02 -0.00 0.06 0.23 0.01 14 6 0.10 0.02 -0.01 -0.03 0.00 0.00 -0.05 -0.05 0.00 15 6 -0.07 0.02 0.00 0.02 -0.01 -0.00 -0.03 -0.06 -0.00 16 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 0.03 0.00 17 6 -0.03 -0.04 -0.00 0.01 0.02 0.00 0.04 -0.05 -0.00 18 6 0.02 0.04 0.00 -0.01 -0.01 -0.00 0.04 -0.04 0.00 19 1 0.10 0.14 -0.01 0.01 0.02 0.01 -0.37 -0.55 -0.04 20 1 -0.25 -0.01 0.00 0.09 0.01 -0.00 -0.38 0.00 0.01 21 1 0.02 -0.10 -0.01 -0.00 0.01 0.00 -0.02 0.13 0.01 22 1 -0.34 -0.29 0.02 0.08 0.07 -0.00 0.34 0.36 -0.01 23 7 -0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 24 8 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 25 8 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 26 1 -0.42 0.03 0.10 0.01 0.02 -0.03 0.03 -0.08 -0.04 27 1 -0.15 -0.13 -0.04 -0.38 -0.17 0.02 -0.13 -0.13 0.01 28 1 -0.40 0.04 -0.04 0.05 0.05 0.01 -0.07 0.01 -0.01 29 1 0.03 -0.01 0.00 0.08 -0.00 0.01 0.04 -0.03 0.01 30 1 -0.08 0.00 -0.01 -0.33 0.02 -0.04 -0.06 0.00 -0.01 31 1 -0.08 0.00 -0.00 -0.33 0.02 -0.03 -0.06 0.00 -0.00 58 59 60 A A A Frequencies -- 1325.9139 1334.9339 1337.4489 Red. masses -- 4.3928 1.3554 5.6699 Frc consts -- 4.5501 1.4231 5.9756 IR Inten -- 120.5264 0.4322 44.3634 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.00 -0.01 -0.02 0.00 -0.02 -0.00 -0.00 2 8 -0.09 -0.05 -0.00 -0.00 0.03 -0.00 0.04 0.01 0.00 3 6 0.05 0.26 -0.03 0.03 -0.11 0.02 -0.02 -0.08 0.01 4 6 0.17 -0.06 0.03 0.03 0.00 0.00 -0.07 0.03 -0.01 5 6 -0.12 -0.12 0.01 0.03 0.03 -0.00 0.04 0.03 -0.00 6 6 -0.10 0.26 -0.04 -0.02 0.08 -0.01 0.02 -0.10 0.01 7 6 0.11 -0.12 0.02 -0.06 0.01 -0.01 -0.04 0.04 -0.01 8 6 -0.05 -0.12 0.01 -0.01 -0.01 -0.00 0.03 0.04 -0.00 9 1 0.05 -0.04 0.02 0.35 0.33 -0.01 -0.03 -0.01 -0.01 10 1 -0.01 -0.10 0.01 0.47 -0.14 0.06 -0.03 0.04 -0.01 11 7 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.03 0.05 0.01 12 6 0.04 0.01 -0.00 0.02 0.00 -0.00 -0.03 -0.03 -0.00 13 6 -0.06 -0.05 -0.01 -0.01 -0.02 -0.00 -0.11 0.20 0.01 14 6 0.10 -0.01 -0.00 0.01 -0.00 -0.00 0.32 -0.06 -0.02 15 6 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.14 -0.16 -0.00 16 6 -0.03 0.04 0.00 -0.00 0.00 0.00 -0.09 0.23 0.02 17 6 0.02 0.03 0.00 -0.00 0.01 0.00 0.20 -0.01 -0.01 18 6 -0.06 -0.04 -0.00 -0.01 -0.01 -0.00 -0.19 -0.19 -0.01 19 1 0.24 0.33 0.03 0.04 0.05 0.00 0.25 0.35 0.05 20 1 0.20 0.00 -0.01 0.05 -0.00 -0.00 -0.07 0.03 -0.00 21 1 0.06 -0.20 -0.01 0.01 -0.03 -0.00 0.17 -0.48 -0.03 22 1 -0.17 -0.19 -0.00 -0.02 -0.03 -0.00 -0.08 -0.09 -0.01 23 7 0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.05 -0.03 24 8 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.04 0.05 0.03 25 8 -0.01 -0.01 0.01 -0.00 -0.00 0.00 0.01 -0.00 0.00 26 1 0.46 -0.05 -0.03 0.07 -0.00 -0.01 0.26 -0.06 -0.05 27 1 -0.11 -0.11 0.02 -0.40 -0.37 0.03 0.07 0.07 0.00 28 1 0.02 -0.02 -0.00 -0.40 0.12 -0.06 0.10 -0.02 0.02 29 1 0.13 -0.10 0.03 -0.03 0.01 -0.00 -0.04 0.03 -0.01 30 1 -0.21 0.01 -0.05 0.05 0.01 0.02 0.06 0.00 0.02 31 1 -0.21 0.01 0.01 0.05 0.01 -0.02 0.07 0.00 -0.00 61 62 63 A A A Frequencies -- 1360.8428 1412.7374 1454.2324 Red. masses -- 11.1114 1.5473 3.0186 Frc consts -- 12.1236 1.8195 3.7612 IR Inten -- 321.1089 56.0165 6.2869 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 -0.02 -0.00 2 8 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.04 -0.01 3 6 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.04 -0.12 0.02 4 6 -0.03 0.00 -0.00 -0.05 -0.00 -0.00 0.19 0.05 0.01 5 6 0.01 0.01 0.00 0.04 0.01 0.00 -0.16 0.01 -0.02 6 6 0.03 -0.03 0.00 0.04 0.00 -0.00 0.01 -0.14 0.02 7 6 -0.01 0.00 -0.00 -0.02 -0.01 -0.00 0.18 0.06 0.01 8 6 0.02 0.03 -0.00 0.03 0.03 -0.00 -0.18 -0.03 -0.02 9 1 -0.09 -0.07 0.00 -0.12 -0.10 0.00 0.21 0.36 -0.03 10 1 -0.04 0.01 -0.01 -0.00 -0.01 -0.00 -0.38 0.24 -0.07 11 7 -0.03 0.04 0.01 -0.07 0.08 0.03 0.00 0.05 0.00 12 6 -0.05 -0.05 -0.01 -0.06 -0.07 -0.02 -0.04 -0.02 -0.00 13 6 0.02 0.07 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.00 14 6 0.06 -0.17 -0.01 0.01 -0.02 -0.00 0.01 -0.01 -0.00 15 6 -0.01 0.03 0.01 0.02 0.05 0.00 0.01 0.02 0.00 16 6 -0.02 0.02 0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 17 6 0.00 -0.01 -0.00 -0.05 -0.01 0.00 -0.02 -0.01 0.00 18 6 -0.00 -0.01 0.00 0.04 0.03 0.00 0.02 0.01 0.00 19 1 0.02 0.01 -0.01 -0.05 -0.09 -0.01 -0.03 -0.04 -0.00 20 1 -0.03 -0.01 -0.01 0.03 -0.02 -0.00 0.01 -0.01 -0.00 21 1 -0.01 -0.03 -0.00 -0.00 -0.02 -0.00 0.01 -0.03 -0.00 22 1 -0.25 -0.23 -0.04 -0.13 -0.12 0.00 -0.05 -0.06 0.00 23 7 0.06 0.63 -0.02 0.01 -0.04 -0.02 0.01 -0.01 -0.01 24 8 0.22 -0.25 -0.17 -0.02 0.02 0.02 -0.01 0.01 0.01 25 8 -0.27 -0.22 0.18 0.01 0.01 -0.00 -0.00 0.00 0.00 26 1 0.33 -0.09 -0.09 0.90 -0.21 -0.12 0.25 -0.05 -0.06 27 1 0.00 0.01 0.00 -0.05 -0.07 0.02 0.08 0.27 -0.02 28 1 0.02 -0.01 0.00 0.06 -0.04 0.01 -0.39 0.23 -0.08 29 1 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.04 -0.12 0.02 30 1 0.00 -0.01 -0.00 0.01 -0.01 -0.01 0.11 0.08 0.07 31 1 0.00 -0.01 0.01 0.01 -0.01 0.01 0.12 0.07 -0.07 64 65 66 A A A Frequencies -- 1474.4592 1475.0674 1490.7561 Red. masses -- 1.2392 2.0460 1.0454 Frc consts -- 1.5873 2.6229 1.3689 IR Inten -- 9.2923 32.9851 11.1828 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.01 0.03 -0.03 0.00 0.00 -0.00 -0.06 2 8 0.04 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.01 3 6 -0.01 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 4 6 -0.03 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.02 0.00 -0.01 -0.01 0.00 -0.00 0.00 0.00 6 6 0.02 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.00 7 6 0.00 0.02 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 8 6 -0.03 -0.03 0.00 -0.02 -0.01 -0.00 0.00 0.00 0.00 9 1 0.12 0.12 -0.00 0.06 0.06 -0.00 -0.00 -0.01 -0.02 10 1 0.07 0.01 0.01 0.03 0.01 0.00 -0.00 -0.00 0.00 11 7 0.01 -0.01 -0.00 -0.04 0.02 0.01 -0.00 0.00 -0.00 12 6 -0.02 -0.00 0.00 0.03 0.00 -0.01 0.00 -0.00 -0.00 13 6 -0.00 0.03 0.00 -0.01 -0.12 -0.01 -0.00 0.00 0.00 14 6 -0.02 -0.02 -0.00 0.08 0.08 -0.00 -0.00 -0.00 -0.00 15 6 0.03 0.02 -0.00 -0.12 -0.04 0.00 0.00 -0.00 -0.00 16 6 -0.01 0.02 0.00 0.02 -0.10 -0.01 -0.00 0.00 0.00 17 6 -0.03 -0.01 0.00 0.13 0.03 -0.00 -0.00 -0.00 -0.00 18 6 0.02 -0.01 -0.00 -0.06 0.06 0.00 0.00 -0.00 -0.00 19 1 0.01 -0.03 -0.00 -0.10 0.04 0.00 0.00 -0.00 0.00 20 1 0.11 -0.04 -0.00 -0.49 0.13 0.01 0.00 -0.00 -0.00 21 1 0.05 -0.14 -0.01 -0.22 0.54 0.03 0.00 -0.00 -0.00 22 1 -0.05 -0.09 -0.00 0.15 0.30 0.01 -0.00 -0.00 -0.00 23 7 -0.01 -0.00 0.01 0.04 0.01 -0.04 -0.00 -0.00 0.00 24 8 0.00 -0.00 -0.00 -0.01 0.01 0.01 0.00 -0.00 -0.00 25 8 0.01 0.00 -0.00 -0.03 -0.02 0.02 0.00 0.00 -0.00 26 1 -0.02 -0.00 0.00 0.15 -0.02 -0.01 -0.00 0.00 -0.00 27 1 0.08 0.05 -0.00 0.04 0.03 -0.00 -0.00 -0.00 -0.00 28 1 0.08 -0.02 0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 29 1 -0.26 0.47 -0.06 -0.11 0.19 -0.02 -0.06 0.08 0.71 30 1 -0.43 0.29 0.12 -0.17 0.13 0.05 0.48 0.09 0.09 31 1 -0.43 0.24 -0.26 -0.18 0.10 -0.11 -0.47 -0.11 0.06 67 68 69 A A A Frequencies -- 1500.2342 1505.6464 1536.2804 Red. masses -- 1.0614 2.5291 2.3719 Frc consts -- 1.4075 3.3780 3.2983 IR Inten -- 54.8427 7.1642 216.8271 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 -0.00 0.00 -0.02 0.02 -0.00 2 8 -0.02 -0.02 0.00 0.01 0.00 0.00 -0.04 0.00 -0.00 3 6 0.01 0.01 -0.00 -0.03 -0.02 -0.00 0.16 0.00 0.02 4 6 -0.02 -0.00 -0.00 0.01 -0.01 0.00 -0.10 0.09 -0.02 5 6 0.01 -0.00 0.00 0.02 0.02 -0.00 -0.08 -0.13 0.01 6 6 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.15 0.04 0.00 7 6 -0.01 -0.01 -0.00 0.04 -0.01 0.00 -0.10 0.06 -0.02 8 6 0.01 0.00 0.00 -0.00 0.02 -0.00 -0.06 -0.08 0.01 9 1 -0.03 -0.04 0.00 -0.06 -0.03 -0.00 0.33 0.27 -0.00 10 1 0.02 -0.02 0.00 -0.10 0.03 -0.02 0.37 -0.06 0.04 11 7 -0.00 -0.00 0.00 -0.03 0.03 0.01 -0.03 -0.00 0.00 12 6 -0.00 0.00 -0.00 -0.04 -0.03 -0.01 -0.03 -0.01 -0.00 13 6 0.01 -0.00 -0.00 0.18 -0.01 -0.00 0.04 0.01 0.00 14 6 -0.00 0.00 0.00 -0.10 0.10 0.01 -0.01 0.01 0.00 15 6 -0.00 -0.00 -0.00 -0.08 -0.13 -0.00 -0.02 -0.02 -0.00 16 6 0.00 0.00 0.00 0.09 0.03 -0.00 0.02 0.00 -0.00 17 6 -0.00 0.00 0.00 -0.08 0.07 0.00 -0.04 0.01 0.00 18 6 -0.00 -0.00 -0.00 -0.08 -0.12 -0.01 -0.00 -0.02 -0.00 19 1 0.01 0.01 0.00 0.37 0.43 0.02 0.06 0.05 0.00 20 1 0.01 -0.00 -0.00 0.41 0.00 -0.01 0.10 -0.01 -0.00 21 1 0.00 0.00 0.00 0.07 0.14 0.01 0.02 0.02 0.00 22 1 0.01 0.01 -0.00 0.35 0.37 -0.00 0.05 0.06 0.00 23 7 -0.00 0.00 0.00 -0.05 0.02 0.05 0.02 -0.00 -0.01 24 8 0.00 -0.00 -0.00 0.04 -0.04 -0.03 -0.00 0.00 0.00 25 8 0.00 0.00 -0.00 0.02 0.01 -0.02 -0.01 -0.00 0.00 26 1 -0.00 -0.00 0.00 0.20 -0.07 -0.02 0.03 -0.02 0.02 27 1 0.01 -0.01 0.00 -0.08 -0.06 0.01 0.41 0.32 -0.03 28 1 0.05 -0.02 0.01 -0.08 0.01 -0.01 0.40 -0.04 0.05 29 1 0.19 -0.37 0.08 -0.04 0.07 -0.01 0.05 -0.12 0.01 30 1 0.16 0.53 0.31 -0.05 0.00 -0.00 0.13 -0.13 -0.06 31 1 0.21 0.44 -0.40 -0.05 0.00 -0.01 0.12 -0.11 0.11 70 71 72 A A A Frequencies -- 1545.1709 1600.4311 1602.3298 Red. masses -- 8.9595 5.6395 6.0326 Frc consts -- 12.6034 8.5107 9.1255 IR Inten -- 375.6505 25.1613 48.0576 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.00 2 8 0.01 -0.00 0.00 0.01 0.02 -0.00 -0.01 -0.03 0.00 3 6 -0.03 0.01 -0.00 -0.02 -0.18 0.02 -0.02 0.31 -0.05 4 6 0.01 -0.02 0.00 0.03 0.08 -0.01 0.04 -0.15 0.03 5 6 0.03 0.03 -0.00 -0.09 -0.12 0.01 0.08 0.19 -0.02 6 6 -0.04 -0.01 -0.00 0.01 0.14 -0.02 0.08 -0.26 0.04 7 6 0.02 -0.01 0.00 0.02 -0.08 0.01 -0.10 0.16 -0.03 8 6 0.01 0.01 -0.00 0.07 0.14 -0.01 -0.07 -0.23 0.02 9 1 -0.05 -0.04 -0.00 -0.23 -0.13 -0.01 0.37 0.16 0.02 10 1 -0.07 0.01 -0.01 -0.11 -0.05 -0.00 0.28 0.06 0.02 11 7 0.05 -0.04 -0.02 -0.11 0.04 0.03 -0.06 0.06 0.01 12 6 -0.03 0.02 0.02 0.12 -0.05 -0.03 0.04 -0.04 -0.02 13 6 0.03 0.10 0.01 0.05 -0.18 -0.01 0.04 -0.11 -0.00 14 6 -0.05 0.00 0.01 -0.13 0.09 0.01 -0.08 0.06 0.01 15 6 -0.03 -0.05 -0.00 0.01 -0.19 -0.01 0.00 -0.12 -0.01 16 6 0.10 -0.02 -0.01 -0.09 0.31 0.02 -0.06 0.19 0.01 17 6 -0.20 0.06 0.01 0.06 -0.15 -0.01 0.04 -0.09 -0.01 18 6 0.05 -0.07 -0.00 0.06 0.17 0.01 0.04 0.11 0.00 19 1 0.20 0.10 -0.00 -0.22 -0.17 -0.01 -0.14 -0.11 -0.00 20 1 0.46 -0.04 -0.00 -0.08 -0.15 -0.01 -0.05 -0.09 -0.00 21 1 0.09 0.04 -0.00 0.21 -0.47 -0.03 0.13 -0.29 -0.02 22 1 0.12 0.10 0.01 0.21 0.01 -0.01 0.13 0.01 -0.00 23 7 0.51 -0.04 -0.32 0.07 0.02 -0.03 0.04 0.01 -0.02 24 8 -0.19 0.14 0.13 -0.01 0.00 0.01 -0.01 -0.00 0.00 25 8 -0.21 -0.10 0.14 -0.03 -0.01 0.02 -0.02 -0.01 0.01 26 1 -0.25 0.07 -0.00 -0.07 -0.04 0.02 0.08 -0.04 -0.05 27 1 -0.10 -0.08 0.01 0.19 0.14 -0.02 -0.28 -0.14 0.01 28 1 -0.06 -0.00 -0.00 -0.00 0.10 -0.02 -0.13 -0.12 0.01 29 1 -0.01 0.01 -0.00 -0.04 0.06 -0.01 0.06 -0.08 0.01 30 1 -0.01 0.01 0.00 -0.03 0.02 0.01 0.01 -0.00 -0.01 31 1 -0.01 0.01 -0.01 -0.03 0.01 -0.02 0.02 -0.00 0.01 73 74 75 A A A Frequencies -- 1620.6495 1641.6379 1668.3909 Red. masses -- 5.7059 6.2189 6.7396 Frc consts -- 8.8299 9.8747 11.0530 IR Inten -- 179.2401 15.5108 63.1097 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.01 -0.00 -0.01 0.00 -0.00 2 8 0.01 -0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 3 6 -0.14 0.03 -0.02 0.11 -0.02 0.01 0.11 -0.01 0.01 4 6 0.23 -0.03 0.03 -0.18 0.02 -0.02 -0.18 0.02 -0.02 5 6 -0.17 -0.04 -0.01 0.14 0.05 0.00 0.14 0.05 0.01 6 6 0.13 -0.04 0.01 -0.13 0.03 -0.01 -0.07 0.03 -0.01 7 6 -0.19 0.03 -0.03 0.17 -0.03 0.02 0.19 -0.03 0.02 8 6 0.15 0.04 0.01 -0.13 -0.04 -0.01 -0.14 -0.05 -0.01 9 1 -0.09 -0.19 0.02 0.06 0.14 -0.01 0.07 0.15 -0.01 10 1 0.23 -0.09 0.03 -0.21 0.07 -0.03 -0.21 0.09 -0.04 11 7 -0.14 0.09 0.04 0.06 -0.04 -0.01 -0.29 0.17 0.07 12 6 0.19 -0.12 -0.05 -0.01 0.05 0.02 0.38 -0.23 -0.09 13 6 -0.13 0.09 0.01 -0.17 -0.06 -0.00 -0.02 0.10 0.01 14 6 0.18 -0.02 -0.01 0.26 0.03 -0.01 -0.06 -0.03 0.00 15 6 -0.12 -0.04 0.00 -0.20 -0.16 -0.00 0.06 0.08 0.00 16 6 0.11 -0.06 -0.00 0.11 0.07 0.00 -0.01 -0.06 -0.00 17 6 -0.20 0.04 0.00 -0.25 -0.04 0.00 0.04 0.04 0.00 18 6 0.12 0.00 -0.00 0.22 0.16 0.01 -0.05 -0.09 -0.01 19 1 0.01 -0.16 0.00 -0.15 -0.31 -0.02 0.08 0.05 0.02 20 1 0.31 -0.04 -0.00 0.30 -0.13 -0.01 0.00 0.05 0.01 21 1 0.04 0.15 0.01 0.15 0.02 -0.00 -0.06 0.04 0.01 22 1 0.05 0.17 0.00 0.16 0.28 0.00 -0.07 -0.08 -0.00 23 7 -0.05 -0.00 0.02 -0.07 0.03 0.03 0.02 -0.01 -0.01 24 8 0.01 -0.00 -0.01 0.03 -0.01 -0.02 -0.01 0.01 0.01 25 8 0.02 0.00 -0.01 0.02 -0.00 -0.01 -0.00 0.00 0.00 26 1 -0.35 -0.04 -0.02 0.03 0.05 0.00 -0.56 -0.11 -0.02 27 1 0.10 0.21 -0.05 -0.09 -0.17 0.03 -0.06 -0.14 -0.01 28 1 -0.28 0.12 -0.05 0.20 -0.09 0.04 0.18 -0.09 0.03 29 1 -0.01 0.04 -0.01 0.01 -0.03 0.00 0.00 -0.02 0.00 30 1 -0.07 0.06 0.03 0.04 -0.03 -0.02 0.03 -0.03 -0.01 31 1 -0.06 0.04 -0.05 0.04 -0.03 0.03 0.03 -0.02 0.03 76 77 78 A A A Frequencies -- 3013.5973 3074.2734 3100.2534 Red. masses -- 1.0336 1.1067 1.0867 Frc consts -- 5.5307 6.1628 6.1537 IR Inten -- 85.1535 35.9063 26.3949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.01 0.01 -0.01 -0.09 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 1 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 11 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 -0.08 -0.03 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 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 17 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 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 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 25 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.16 0.93 0.32 27 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.04 0.01 28 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 29 1 0.27 0.17 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 30 1 -0.09 -0.30 0.59 -0.10 -0.33 0.61 -0.00 -0.00 0.00 31 1 0.01 -0.44 -0.51 -0.00 0.48 0.52 -0.00 0.00 0.00 79 80 81 A A A Frequencies -- 3137.2933 3177.3914 3178.3400 Red. masses -- 1.1003 1.0874 1.0880 Frc consts -- 6.3809 6.4681 6.4757 IR Inten -- 23.2853 6.6984 3.6452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 2 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 -0.01 -0.05 0.01 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 -0.04 0.04 -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 -0.02 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 9 1 0.02 -0.02 0.00 0.05 -0.05 0.01 -0.00 0.00 -0.00 10 1 0.00 0.01 -0.00 0.05 0.19 -0.02 -0.00 -0.01 0.00 11 7 -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 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 16 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 17 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.07 -0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 19 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.16 -0.13 -0.00 20 1 0.00 0.00 0.00 0.00 0.01 0.00 0.13 0.84 0.04 21 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.44 -0.17 -0.00 22 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.06 -0.05 -0.00 23 7 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 25 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 27 1 -0.00 0.00 -0.00 0.48 -0.51 0.14 -0.01 0.01 -0.00 28 1 0.00 0.00 -0.00 0.19 0.63 -0.09 -0.00 -0.00 0.00 29 1 0.81 0.50 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 1 0.02 0.08 -0.19 -0.00 0.00 0.00 0.00 0.00 -0.00 31 1 -0.01 0.13 0.16 -0.00 -0.00 -0.00 -0.00 0.00 0.00 82 83 84 A A A Frequencies -- 3181.7222 3191.4937 3193.9596 Red. masses -- 1.0893 1.0942 1.0923 Frc consts -- 6.4974 6.5665 6.5654 IR Inten -- 4.0533 5.8275 8.0465 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 -0.00 -0.02 -0.06 0.01 0.00 0.00 -0.00 5 6 0.01 -0.01 0.00 0.04 -0.04 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 -0.02 -0.08 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 8 6 -0.01 0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 0.17 -0.19 0.04 -0.02 0.02 -0.00 0.00 -0.00 0.00 10 1 0.26 0.90 -0.08 -0.01 -0.03 0.00 -0.00 -0.00 0.00 11 7 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 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 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 16 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.02 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.00 18 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.00 19 1 0.00 -0.00 -0.00 0.00 0.00 0.00 0.17 -0.14 -0.01 20 1 0.00 0.01 0.00 -0.00 -0.00 0.00 0.06 0.43 0.02 21 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.79 0.29 0.00 22 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.17 0.14 0.01 23 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 8 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 8 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 26 1 0.00 0.01 0.00 0.01 0.03 0.01 0.00 0.00 0.00 27 1 -0.12 0.13 -0.03 -0.45 0.48 -0.13 0.00 -0.00 0.00 28 1 -0.03 -0.11 0.01 0.22 0.70 -0.09 -0.00 -0.00 0.00 29 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 1 -0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 31 1 -0.00 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 85 86 87 A A A Frequencies -- 3206.8428 3208.1858 3218.1032 Red. masses -- 1.0926 1.0918 1.0934 Frc consts -- 6.6201 6.6208 6.6718 IR Inten -- 4.1595 12.3875 2.1136 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 -0.01 -0.02 0.00 -0.00 -0.00 0.00 8 6 0.00 -0.00 0.00 0.06 -0.06 0.01 0.00 -0.00 0.00 9 1 -0.01 0.01 -0.00 -0.65 0.69 -0.15 -0.00 0.00 -0.00 10 1 0.00 0.00 -0.00 0.08 0.25 -0.02 0.00 0.00 -0.00 11 7 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 12 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 6 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.06 0.06 0.00 16 6 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 -0.01 -0.00 17 6 0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 18 6 -0.07 0.05 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 19 1 0.74 -0.60 -0.02 -0.01 0.01 0.00 -0.06 0.05 0.00 20 1 -0.05 -0.28 -0.01 0.00 0.01 0.00 0.01 0.06 0.00 21 1 -0.07 -0.03 -0.00 0.00 0.00 0.00 0.22 0.09 0.00 22 1 0.08 -0.07 -0.01 -0.00 0.00 0.00 0.73 -0.62 -0.05 23 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 25 8 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 26 1 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 27 1 0.00 -0.00 0.00 0.02 -0.02 0.01 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 0.01 0.01 -0.00 -0.00 -0.00 -0.00 30 1 0.00 0.00 -0.00 0.00 0.01 -0.02 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 ------------------- - Thermochemistry - ------------------- Temperature 383.000 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 7 and mass 14.00307 Atom 24 has atomic number 8 and mass 15.99491 Atom 25 has atomic number 8 and mass 15.99491 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 Molecular mass: 256.08479 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1847.016811 12103.238289 13813.368524 X 0.999989 0.004243 0.001781 Y -0.004236 0.999983 -0.003897 Z -0.001797 0.003889 0.999991 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04689 0.00716 0.00627 Rotational constants (GHZ): 0.97711 0.14911 0.13065 Zero-point vibrational energy 621195.8 (Joules/Mol) 148.46936 (Kcal/Mol) Warning -- explicit consideration of 31 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.82 57.31 63.84 76.93 128.78 (Kelvin) 162.00 187.81 232.46 271.73 302.12 342.85 371.23 403.09 465.96 541.30 563.91 601.20 624.65 643.94 715.68 732.97 791.55 798.89 838.09 918.61 939.68 996.31 1033.15 1064.27 1096.25 1121.86 1162.83 1170.64 1210.52 1222.16 1257.66 1284.88 1302.80 1371.32 1394.83 1410.88 1424.59 1460.88 1470.23 1509.06 1526.49 1580.50 1635.23 1657.81 1683.09 1700.74 1708.14 1730.52 1743.37 1806.01 1827.30 1863.06 1907.69 1920.67 1924.29 1957.95 2032.61 2092.32 2121.42 2122.29 2144.87 2158.50 2166.29 2210.36 2223.16 2302.66 2305.40 2331.75 2361.95 2400.44 4335.89 4423.19 4460.57 4513.87 4571.56 4572.92 4577.79 4591.85 4595.40 4613.93 4615.86 4630.13 Zero-point correction= 0.236601 (Hartree/Particle) Thermal correction to Energy= 0.262225 Thermal correction to Enthalpy= 0.263438 Thermal correction to Gibbs Free Energy= 0.171359 Sum of electronic and zero-point Energies= -875.797941 Sum of electronic and thermal Energies= -875.772317 Sum of electronic and thermal Enthalpies= -875.771104 Sum of electronic and thermal Free Energies= -875.863183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 164.549 77.067 150.863 Electronic 0.000 0.000 0.000 Translational 1.142 2.981 43.765 Rotational 1.142 2.981 34.836 Vibrational 162.266 71.105 72.262 Vibration 1 0.762 1.986 6.811 Vibration 2 0.763 1.984 5.764 Vibration 3 0.763 1.983 5.550 Vibration 4 0.764 1.981 5.180 Vibration 5 0.768 1.969 4.163 Vibration 6 0.772 1.958 3.712 Vibration 7 0.776 1.948 3.423 Vibration 8 0.784 1.927 3.010 Vibration 9 0.793 1.906 2.710 Vibration 10 0.800 1.887 2.509 Vibration 11 0.811 1.860 2.272 Vibration 12 0.820 1.839 2.125 Vibration 13 0.830 1.814 1.975 Vibration 14 0.853 1.759 1.716 Vibration 15 0.884 1.687 1.457 Vibration 16 0.894 1.664 1.389 Vibration 17 0.911 1.625 1.283 Vibration 18 0.923 1.600 1.222 Vibration 19 0.932 1.579 1.173 Vibration 20 0.971 1.497 1.011 Vibration 21 0.980 1.477 0.975 Vibration 22 1.014 1.409 0.864 Vibration 23 1.019 1.400 0.851 Vibration 24 1.043 1.353 0.785 Vibration 25 1.095 1.257 0.666 Vibration 26 1.109 1.231 0.637 Vibration 27 1.149 1.164 0.567 Vibration 28 1.175 1.120 0.526 Vibration 29 1.198 1.084 0.493 Vibration 30 1.221 1.046 0.462 Vibration 31 1.241 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.438704D-61 -61.357829 -141.281621 Total V=0 0.229609D+24 23.360988 53.790663 Vib (Bot) 0.159003D-76 -76.798596 -176.835301 Vib (Bot) 1 0.113218D+02 1.053914 2.426727 Vib (Bot) 2 0.667708D+01 0.824586 1.898680 Vib (Bot) 3 0.599225D+01 0.777590 1.790466 Vib (Bot) 4 0.497037D+01 0.696389 1.603495 Vib (Bot) 5 0.296021D+01 0.471322 1.085259 Vib (Bot) 6 0.234673D+01 0.370463 0.853023 Vib (Bot) 7 0.201896D+01 0.305128 0.702584 Vib (Bot) 8 0.162260D+01 0.210210 0.484027 Vib (Bot) 9 0.138038D+01 0.139998 0.322358 Vib (Bot) 10 0.123542D+01 0.091814 0.211409 Vib (Bot) 11 0.108068D+01 0.033696 0.077588 Vib (Bot) 12 0.992400D+00 -0.003313 -0.007629 Vib (Bot) 13 0.907675D+00 -0.042069 -0.096868 Vib (Bot) 14 0.773380D+00 -0.111607 -0.256985 Vib (Bot) 15 0.651922D+00 -0.185804 -0.427830 Vib (Bot) 16 0.621507D+00 -0.206554 -0.475609 Vib (Bot) 17 0.576072D+00 -0.239523 -0.551522 Vib (Bot) 18 0.550112D+00 -0.259549 -0.597633 Vib (Bot) 19 0.530096D+00 -0.275645 -0.634697 Vib (Bot) 20 0.464557D+00 -0.332961 -0.766670 Vib (Bot) 21 0.450554D+00 -0.346253 -0.797276 Vib (Bot) 22 0.407389D+00 -0.389991 -0.897987 Vib (Bot) 23 0.402392D+00 -0.395350 -0.910328 Vib (Bot) 24 0.377120D+00 -0.423520 -0.975191 Vib (Bot) 25 0.331548D+00 -0.479454 -1.103983 Vib (Bot) 26 0.320839D+00 -0.493713 -1.136817 Vib (Bot) 27 0.294170D+00 -0.531401 -1.223597 Vib (Bot) 28 0.278314D+00 -0.555465 -1.279006 Vib (Bot) 29 0.265734D+00 -0.575553 -1.325259 Vib (Bot) 30 0.253522D+00 -0.595984 -1.372305 Vib (Bot) 31 0.244230D+00 -0.612200 -1.409644 Vib (V=0) 0.832187D+08 7.920221 18.236983 Vib (V=0) 1 0.118328D+02 1.073088 2.470875 Vib (V=0) 2 0.719577D+01 0.857077 1.973493 Vib (V=0) 3 0.651307D+01 0.813786 1.873811 Vib (V=0) 4 0.549546D+01 0.740004 1.703922 Vib (V=0) 5 0.350214D+01 0.544333 1.253373 Vib (V=0) 6 0.289940D+01 0.462309 1.064505 Vib (V=0) 7 0.257995D+01 0.411612 0.947771 Vib (V=0) 8 0.219789D+01 0.342005 0.787496 Vib (V=0) 9 0.196814D+01 0.294057 0.677091 Vib (V=0) 10 0.183276D+01 0.263106 0.605825 Vib (V=0) 11 0.169074D+01 0.228077 0.525167 Vib (V=0) 12 0.161124D+01 0.207161 0.477005 Vib (V=0) 13 0.153628D+01 0.186470 0.429363 Vib (V=0) 14 0.142093D+01 0.152573 0.351313 Vib (V=0) 15 0.132159D+01 0.121095 0.278832 Vib (V=0) 16 0.129767D+01 0.113163 0.260567 Vib (V=0) 17 0.126280D+01 0.101334 0.233329 Vib (V=0) 18 0.124339D+01 0.094606 0.217839 Vib (V=0) 19 0.122870D+01 0.089445 0.205956 Vib (V=0) 20 0.118251D+01 0.072803 0.167635 Vib (V=0) 21 0.117305D+01 0.069317 0.159609 Vib (V=0) 22 0.114495D+01 0.058788 0.135365 Vib (V=0) 23 0.114181D+01 0.057594 0.132614 Vib (V=0) 24 0.112627D+01 0.051644 0.118915 Vib (V=0) 25 0.109994D+01 0.041368 0.095253 Vib (V=0) 26 0.109409D+01 0.039051 0.089919 Vib (V=0) 27 0.108012D+01 0.033471 0.077070 Vib (V=0) 28 0.107224D+01 0.030292 0.069750 Vib (V=0) 29 0.106623D+01 0.027850 0.064128 Vib (V=0) 30 0.106060D+01 0.025552 0.058836 Vib (V=0) 31 0.105646D+01 0.023853 0.054924 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301259D+09 8.478939 19.523480 Rotational 0.915857D+07 6.961828 16.030200 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002833 -0.000000046 -0.000010150 2 8 -0.000001951 0.000001857 0.000006353 3 6 0.000000961 -0.000000341 0.000000634 4 6 -0.000001425 -0.000000504 -0.000002698 5 6 -0.000000622 -0.000002729 -0.000000841 6 6 -0.000010305 0.000001509 -0.000006841 7 6 0.000003274 0.000001755 0.000002247 8 6 0.000001573 0.000000617 0.000001683 9 1 0.000001515 0.000002905 -0.000000635 10 1 0.000000477 0.000002338 -0.000001398 11 7 0.000010701 -0.000002855 0.000001138 12 6 0.000006877 0.000008419 0.000004802 13 6 -0.000007662 -0.000003362 0.000002460 14 6 -0.000014226 0.000000878 0.000004823 15 6 0.000011468 -0.000002398 -0.000004104 16 6 -0.000003528 0.000001716 0.000008109 17 6 -0.000005259 0.000001714 -0.000004994 18 6 0.000005813 -0.000000773 -0.000000806 19 1 -0.000000716 0.000001845 -0.000000490 20 1 0.000000462 0.000001449 0.000000582 21 1 -0.000000371 0.000000660 -0.000000099 22 1 -0.000003435 -0.000001785 0.000000790 23 7 0.000015015 -0.000003392 -0.000005587 24 8 -0.000008359 -0.000004092 0.000004095 25 8 -0.000006860 -0.000003442 0.000002308 26 1 0.000003775 -0.000001119 0.000000812 27 1 -0.000001707 -0.000003318 -0.000002185 28 1 0.000000094 -0.000002049 0.000000296 29 1 0.000001276 0.000000500 0.000000352 30 1 -0.000000537 0.000001771 0.000000404 31 1 0.000000846 0.000002273 -0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015015 RMS 0.000004376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012495 RMS 0.000002611 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00154 0.00397 0.00526 0.00759 0.01278 Eigenvalues --- 0.01536 0.01665 0.01733 0.01745 0.01749 Eigenvalues --- 0.01818 0.02015 0.02097 0.02204 0.02374 Eigenvalues --- 0.02444 0.02529 0.02550 0.02678 0.02724 Eigenvalues --- 0.02805 0.02841 0.03109 0.03669 0.04708 Eigenvalues --- 0.08563 0.08626 0.10919 0.10982 0.11142 Eigenvalues --- 0.11340 0.11423 0.11695 0.12261 0.12418 Eigenvalues --- 0.12447 0.12845 0.13612 0.17121 0.17422 Eigenvalues --- 0.18300 0.18474 0.18875 0.19164 0.19364 Eigenvalues --- 0.19498 0.20076 0.20431 0.21334 0.22058 Eigenvalues --- 0.23152 0.23606 0.25266 0.26267 0.28019 Eigenvalues --- 0.31247 0.32392 0.32561 0.32726 0.33762 Eigenvalues --- 0.34210 0.34851 0.35566 0.35721 0.35848 Eigenvalues --- 0.35960 0.36026 0.36150 0.36225 0.36820 Eigenvalues --- 0.37400 0.37864 0.39086 0.40907 0.42056 Eigenvalues --- 0.42399 0.44345 0.44957 0.45986 0.46789 Eigenvalues --- 0.49507 0.50370 0.51947 0.52613 0.54714 Eigenvalues --- 0.69850 0.74666 Angle between quadratic step and forces= 78.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022841 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69206 0.00001 0.00000 0.00003 0.00003 2.69208 R2 2.05488 -0.00000 0.00000 -0.00000 -0.00000 2.05487 R3 2.06618 -0.00000 0.00000 -0.00000 -0.00000 2.06618 R4 2.06621 -0.00000 0.00000 -0.00000 -0.00000 2.06620 R5 2.57213 0.00000 0.00000 0.00001 0.00001 2.57214 R6 2.64618 -0.00000 0.00000 -0.00001 -0.00001 2.64617 R7 2.63750 0.00000 0.00000 0.00001 0.00001 2.63750 R8 2.61001 0.00000 0.00000 0.00001 0.00001 2.61002 R9 2.04658 0.00000 0.00000 0.00000 0.00000 2.04658 R10 2.65707 0.00000 0.00000 -0.00001 -0.00001 2.65706 R11 2.04639 -0.00000 0.00000 -0.00000 -0.00000 2.04639 R12 2.63784 -0.00000 0.00000 -0.00001 -0.00001 2.63783 R13 2.65472 0.00001 0.00000 0.00004 0.00004 2.65476 R14 2.62711 -0.00000 0.00000 -0.00000 -0.00000 2.62711 R15 2.04675 0.00000 0.00000 0.00000 0.00000 2.04675 R16 2.04222 0.00000 0.00000 0.00000 0.00000 2.04222 R17 2.41042 0.00000 0.00000 -0.00000 -0.00000 2.41042 R18 2.78627 -0.00001 0.00000 -0.00002 -0.00002 2.78626 R19 2.05776 -0.00000 0.00000 -0.00000 -0.00000 2.05776 R20 2.65560 -0.00000 0.00000 -0.00000 -0.00000 2.65560 R21 2.64906 0.00000 0.00000 0.00001 0.00001 2.64907 R22 2.62837 0.00001 0.00000 0.00002 0.00002 2.62839 R23 2.77989 -0.00000 0.00000 -0.00004 -0.00004 2.77985 R24 2.61704 -0.00000 0.00000 -0.00002 -0.00002 2.61702 R25 2.04200 -0.00000 0.00000 -0.00000 -0.00000 2.04200 R26 2.63434 0.00000 0.00000 0.00001 0.00001 2.63435 R27 2.04544 -0.00000 0.00000 -0.00000 -0.00000 2.04543 R28 2.61732 -0.00001 0.00000 -0.00001 -0.00001 2.61731 R29 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R30 2.04350 0.00000 0.00000 0.00000 0.00000 2.04350 R31 2.31772 0.00000 0.00000 0.00000 0.00000 2.31772 R32 2.32115 0.00000 0.00000 0.00001 0.00001 2.32117 A1 1.84703 -0.00000 0.00000 -0.00002 -0.00002 1.84702 A2 1.94085 0.00000 0.00000 -0.00000 -0.00000 1.94085 A3 1.94079 0.00000 0.00000 -0.00001 -0.00001 1.94078 A4 1.91010 0.00000 0.00000 0.00000 0.00000 1.91010 A5 1.91021 0.00000 0.00000 0.00001 0.00001 1.91021 A6 1.91357 0.00000 0.00000 0.00001 0.00001 1.91358 A7 2.06719 -0.00000 0.00000 -0.00001 -0.00001 2.06718 A8 2.02194 -0.00000 0.00000 0.00000 0.00000 2.02194 A9 2.17583 0.00000 0.00000 0.00000 0.00000 2.17583 A10 2.08531 -0.00000 0.00000 -0.00000 -0.00000 2.08530 A11 2.10304 -0.00000 0.00000 -0.00001 -0.00001 2.10303 A12 2.07111 0.00000 0.00000 0.00001 0.00001 2.07113 A13 2.10895 -0.00000 0.00000 -0.00001 -0.00001 2.10895 A14 2.10624 0.00000 0.00000 0.00000 0.00000 2.10625 A15 2.07804 -0.00000 0.00000 0.00000 0.00000 2.07804 A16 2.09832 0.00000 0.00000 -0.00000 -0.00000 2.09831 A17 2.06304 -0.00000 0.00000 0.00001 0.00001 2.06305 A18 2.17186 0.00001 0.00000 -0.00003 -0.00003 2.17184 A19 2.04771 -0.00000 0.00000 0.00002 0.00002 2.04772 A20 2.12093 -0.00000 0.00000 -0.00002 -0.00002 2.12092 A21 2.06841 0.00000 0.00000 0.00002 0.00002 2.06843 A22 2.09376 -0.00000 0.00000 -0.00001 -0.00001 2.09375 A23 2.08698 0.00000 0.00000 0.00001 0.00001 2.08699 A24 2.11395 -0.00000 0.00000 -0.00000 -0.00000 2.11395 A25 2.08219 -0.00000 0.00000 -0.00001 -0.00001 2.08218 A26 2.10922 0.00001 0.00000 -0.00002 -0.00002 2.10919 A27 2.10343 -0.00000 0.00000 -0.00001 -0.00001 2.10342 A28 2.13352 0.00000 0.00000 0.00001 0.00001 2.13353 A29 2.04566 -0.00000 0.00000 0.00000 0.00000 2.04567 A30 2.16615 0.00000 0.00000 0.00002 0.00002 2.16616 A31 2.08306 -0.00000 0.00000 -0.00004 -0.00004 2.08302 A32 2.03178 0.00000 0.00000 0.00002 0.00002 2.03180 A33 2.13765 -0.00001 0.00000 -0.00003 -0.00003 2.13762 A34 2.12023 0.00000 0.00000 -0.00000 -0.00000 2.12023 A35 2.02487 0.00000 0.00000 0.00003 0.00003 2.02491 A36 2.08515 0.00000 0.00000 0.00001 0.00001 2.08517 A37 2.07990 -0.00000 0.00000 -0.00003 -0.00003 2.07987 A38 2.11794 0.00000 0.00000 0.00002 0.00002 2.11796 A39 2.08607 0.00000 0.00000 0.00000 0.00000 2.08607 A40 2.09192 0.00000 0.00000 0.00001 0.00001 2.09193 A41 2.10520 -0.00000 0.00000 -0.00001 -0.00001 2.10519 A42 2.10108 -0.00000 0.00000 -0.00000 -0.00000 2.10108 A43 2.09433 -0.00000 0.00000 -0.00000 -0.00000 2.09432 A44 2.08772 0.00000 0.00000 0.00001 0.00001 2.08773 A45 2.12428 -0.00000 0.00000 -0.00001 -0.00001 2.12427 A46 2.05137 -0.00000 0.00000 -0.00001 -0.00001 2.05136 A47 2.10747 0.00000 0.00000 0.00001 0.00001 2.10748 A48 2.05387 0.00001 0.00000 0.00004 0.00004 2.05391 A49 2.06307 0.00000 0.00000 -0.00000 -0.00000 2.06307 A50 2.16600 -0.00001 0.00000 -0.00004 -0.00004 2.16597 D1 -3.14066 -0.00000 0.00000 -0.00016 -0.00016 -3.14082 D2 -1.06803 -0.00000 0.00000 -0.00016 -0.00016 -1.06819 D3 1.06980 0.00000 0.00000 -0.00015 -0.00015 1.06965 D4 -3.12422 0.00000 0.00000 0.00018 0.00018 -3.12404 D5 0.00107 0.00000 0.00000 0.00018 0.00018 0.00125 D6 -3.13614 -0.00000 0.00000 -0.00000 -0.00000 -3.13614 D7 0.01879 0.00000 0.00000 0.00002 0.00002 0.01881 D8 0.02085 -0.00000 0.00000 -0.00000 -0.00000 0.02085 D9 -3.10740 0.00000 0.00000 0.00002 0.00002 -3.10738 D10 -3.12837 0.00000 0.00000 0.00000 0.00000 -3.12836 D11 0.00102 0.00000 0.00000 0.00001 0.00001 0.00103 D12 -0.00363 -0.00000 0.00000 0.00000 0.00000 -0.00362 D13 3.12576 -0.00000 0.00000 0.00001 0.00001 3.12577 D14 -0.00525 0.00000 0.00000 0.00001 0.00001 -0.00524 D15 -3.11016 0.00000 0.00000 0.00004 0.00004 -3.11012 D16 3.12271 0.00000 0.00000 -0.00001 -0.00001 3.12270 D17 0.01780 0.00000 0.00000 0.00002 0.00002 0.01782 D18 -0.02698 -0.00000 0.00000 -0.00002 -0.00002 -0.02700 D19 -3.13112 0.00000 0.00000 0.00005 0.00005 -3.13107 D20 3.07749 -0.00000 0.00000 -0.00005 -0.00005 3.07745 D21 -0.02664 0.00000 0.00000 0.00002 0.00002 -0.02662 D22 0.04468 0.00000 0.00000 0.00002 0.00002 0.04470 D23 -3.11119 0.00000 0.00000 0.00002 0.00002 -3.11117 D24 -3.13169 -0.00000 0.00000 -0.00004 -0.00004 -3.13173 D25 -0.00437 -0.00000 0.00000 -0.00004 -0.00004 -0.00441 D26 -0.48400 -0.00000 0.00000 -0.00041 -0.00041 -0.48441 D27 2.69475 -0.00000 0.00000 -0.00034 -0.00034 2.69441 D28 -0.02970 0.00000 0.00000 -0.00001 -0.00001 -0.02971 D29 3.12387 -0.00000 0.00000 -0.00002 -0.00002 3.12385 D30 3.12637 -0.00000 0.00000 -0.00001 -0.00001 3.12636 D31 -0.00324 -0.00000 0.00000 -0.00003 -0.00003 -0.00327 D32 3.13913 -0.00001 0.00000 -0.00007 -0.00007 3.13906 D33 -0.03991 -0.00000 0.00000 -0.00005 -0.00005 -0.03997 D34 -2.91702 0.00000 0.00000 0.00052 0.00052 -2.91650 D35 0.29838 0.00000 0.00000 0.00055 0.00055 0.29893 D36 0.26019 -0.00000 0.00000 0.00050 0.00050 0.26069 D37 -2.80759 -0.00000 0.00000 0.00053 0.00053 -2.80706 D38 -3.05444 0.00000 0.00000 0.00007 0.00007 -3.05437 D39 0.11997 0.00000 0.00000 0.00014 0.00014 0.12011 D40 0.01533 0.00000 0.00000 0.00004 0.00004 0.01536 D41 -3.09345 0.00000 0.00000 0.00011 0.00011 -3.09334 D42 3.08136 -0.00000 0.00000 -0.00007 -0.00007 3.08129 D43 -0.04767 -0.00000 0.00000 -0.00005 -0.00005 -0.04772 D44 0.00799 -0.00000 0.00000 -0.00004 -0.00004 0.00795 D45 -3.12104 -0.00000 0.00000 -0.00002 -0.00002 -3.12106 D46 -0.02819 -0.00000 0.00000 -0.00000 -0.00000 -0.02819 D47 3.13403 -0.00000 0.00000 0.00001 0.00001 3.13405 D48 3.08226 -0.00000 0.00000 -0.00007 -0.00007 3.08219 D49 -0.03870 -0.00000 0.00000 -0.00006 -0.00006 -0.03876 D50 -2.60190 -0.00000 0.00000 -0.00038 -0.00038 -2.60228 D51 0.56215 -0.00000 0.00000 -0.00039 -0.00039 0.56176 D52 0.57050 0.00000 0.00000 -0.00032 -0.00032 0.57018 D53 -2.54864 -0.00000 0.00000 -0.00032 -0.00032 -2.54896 D54 0.01730 -0.00000 0.00000 -0.00003 -0.00003 0.01726 D55 -3.12248 -0.00000 0.00000 -0.00003 -0.00003 -3.12250 D56 3.13780 -0.00000 0.00000 -0.00005 -0.00005 3.13775 D57 -0.00197 -0.00000 0.00000 -0.00004 -0.00004 -0.00201 D58 0.00527 0.00000 0.00000 0.00003 0.00003 0.00530 D59 3.13580 0.00000 0.00000 0.00004 0.00004 3.13584 D60 -3.13816 0.00000 0.00000 0.00002 0.00002 -3.13813 D61 -0.00763 0.00000 0.00000 0.00003 0.00003 -0.00760 D62 -0.01829 0.00000 0.00000 0.00001 0.00001 -0.01828 D63 3.11034 -0.00000 0.00000 -0.00001 -0.00001 3.11033 D64 3.13432 -0.00000 0.00000 0.00000 0.00000 3.13433 D65 -0.02023 -0.00000 0.00000 -0.00002 -0.00002 -0.02025 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001402 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-4.631137D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4246 -DE/DX = 0.0 ! ! R2 R(1,29) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,30) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,31) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4003 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3957 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3812 -DE/DX = 0.0 ! ! R9 R(4,28) 1.083 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4061 -DE/DX = 0.0 ! ! R11 R(5,27) 1.0829 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3959 -DE/DX = 0.0 ! ! R13 R(6,11) 1.4048 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0831 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,12) 1.2755 -DE/DX = 0.0 ! ! R18 R(12,13) 1.4744 -DE/DX = 0.0 ! ! R19 R(12,26) 1.0889 -DE/DX = 0.0 ! ! R20 R(13,14) 1.4053 -DE/DX = 0.0 ! ! R21 R(13,18) 1.4018 -DE/DX = 0.0 ! ! R22 R(14,15) 1.3909 -DE/DX = 0.0 ! ! R23 R(14,23) 1.4711 -DE/DX = 0.0 ! ! R24 R(15,16) 1.3849 -DE/DX = 0.0 ! ! R25 R(15,22) 1.0806 -DE/DX = 0.0 ! ! R26 R(16,17) 1.394 -DE/DX = 0.0 ! ! R27 R(16,21) 1.0824 -DE/DX = 0.0 ! ! R28 R(17,18) 1.385 -DE/DX = 0.0 ! ! R29 R(17,20) 1.0831 -DE/DX = 0.0 ! ! R30 R(18,19) 1.0814 -DE/DX = 0.0 ! ! R31 R(23,24) 1.2265 -DE/DX = 0.0 ! ! R32 R(23,25) 1.2283 -DE/DX = 0.0 ! ! A1 A(2,1,29) 105.8272 -DE/DX = 0.0 ! ! A2 A(2,1,30) 111.2024 -DE/DX = 0.0 ! ! A3 A(2,1,31) 111.199 -DE/DX = 0.0 ! ! A4 A(29,1,30) 109.4407 -DE/DX = 0.0 ! ! A5 A(29,1,31) 109.4469 -DE/DX = 0.0 ! ! A6 A(30,1,31) 109.6396 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.4413 -DE/DX = 0.0 ! ! A8 A(2,3,4) 115.8485 -DE/DX = 0.0 ! ! A9 A(2,3,8) 124.6657 -DE/DX = 0.0 ! ! A10 A(4,3,8) 119.4793 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.4953 -DE/DX = 0.0 ! ! A12 A(3,4,28) 118.666 -DE/DX = 0.0 ! ! A13 A(5,4,28) 120.8342 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.6789 -DE/DX = 0.0 ! ! A15 A(4,5,27) 119.0629 -DE/DX = 0.0 ! ! A16 A(6,5,27) 120.2246 -DE/DX = 0.0 ! ! A17 A(5,6,7) 118.2036 -DE/DX = 0.0 ! ! A18 A(5,6,11) 124.4386 -DE/DX = 0.0 ! ! A19 A(7,6,11) 117.3249 -DE/DX = 0.0 ! ! A20 A(6,7,8) 121.5205 -DE/DX = 0.0 ! ! A21 A(6,7,10) 118.511 -DE/DX = 0.0 ! ! A22 A(8,7,10) 119.9634 -DE/DX = 0.0 ! ! A23 A(3,8,7) 119.5752 -DE/DX = 0.0 ! ! A24 A(3,8,9) 121.1204 -DE/DX = 0.0 ! ! A25 A(7,8,9) 119.3007 -DE/DX = 0.0 ! ! A26 A(6,11,12) 120.8491 -DE/DX = 0.0 ! ! A27 A(11,12,13) 120.5176 -DE/DX = 0.0 ! ! A28 A(11,12,26) 122.2415 -DE/DX = 0.0 ! ! A29 A(13,12,26) 117.208 -DE/DX = 0.0 ! ! A30 A(12,13,14) 124.1112 -DE/DX = 0.0 ! ! A31 A(12,13,18) 119.3507 -DE/DX = 0.0 ! ! A32 A(14,13,18) 116.4123 -DE/DX = 0.0 ! ! A33 A(13,14,15) 122.4782 -DE/DX = 0.0 ! ! A34 A(13,14,23) 121.4803 -DE/DX = 0.0 ! ! A35 A(15,14,23) 116.0168 -DE/DX = 0.0 ! ! A36 A(14,15,16) 119.4704 -DE/DX = 0.0 ! ! A37 A(14,15,22) 119.1694 -DE/DX = 0.0 ! ! A38 A(16,15,22) 121.3493 -DE/DX = 0.0 ! ! A39 A(15,16,17) 119.5229 -DE/DX = 0.0 ! ! A40 A(15,16,21) 119.858 -DE/DX = 0.0 ! ! A41 A(17,16,21) 120.6191 -DE/DX = 0.0 ! ! A42 A(16,17,18) 120.3831 -DE/DX = 0.0 ! ! A43 A(16,17,20) 119.9961 -DE/DX = 0.0 ! ! A44 A(18,17,20) 119.6178 -DE/DX = 0.0 ! ! A45 A(13,18,17) 121.7123 -DE/DX = 0.0 ! ! A46 A(13,18,19) 117.5348 -DE/DX = 0.0 ! ! A47 A(17,18,19) 120.749 -DE/DX = 0.0 ! ! A48 A(14,23,24) 117.6781 -DE/DX = 0.0 ! ! A49 A(14,23,25) 118.2054 -DE/DX = 0.0 ! ! A50 A(24,23,25) 124.1029 -DE/DX = 0.0 ! ! D1 D(29,1,2,3) -179.9464 -DE/DX = 0.0 ! ! D2 D(30,1,2,3) -61.1934 -DE/DX = 0.0 ! ! D3 D(31,1,2,3) 61.295 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.0046 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0614 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) -179.6876 -DE/DX = 0.0 ! ! D7 D(2,3,4,28) 1.0768 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 1.1949 -DE/DX = 0.0 ! ! D9 D(8,3,4,28) -178.0407 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) -179.2422 -DE/DX = 0.0 ! ! D11 D(2,3,8,9) 0.0586 -DE/DX = 0.0 ! ! D12 D(4,3,8,7) -0.2078 -DE/DX = 0.0 ! ! D13 D(4,3,8,9) 179.093 -DE/DX = 0.0 ! ! D14 D(3,4,5,6) -0.301 -DE/DX = 0.0 ! ! D15 D(3,4,5,27) -178.1988 -DE/DX = 0.0 ! ! D16 D(28,4,5,6) 178.9179 -DE/DX = 0.0 ! ! D17 D(28,4,5,27) 1.0201 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) -1.5459 -DE/DX = 0.0 ! ! D19 D(4,5,6,11) -179.3997 -DE/DX = 0.0 ! ! D20 D(27,5,6,7) 176.3274 -DE/DX = 0.0 ! ! D21 D(27,5,6,11) -1.5263 -DE/DX = 0.0 ! ! D22 D(5,6,7,8) 2.56 -DE/DX = 0.0 ! ! D23 D(5,6,7,10) -178.2581 -DE/DX = 0.0 ! ! D24 D(11,6,7,8) -179.4324 -DE/DX = 0.0 ! ! D25 D(11,6,7,10) -0.2504 -DE/DX = 0.0 ! ! D26 D(5,6,11,12) -27.7309 -DE/DX = 0.0 ! ! D27 D(7,6,11,12) 154.3981 -DE/DX = 0.0 ! ! D28 D(6,7,8,3) -1.7018 -DE/DX = 0.0 ! ! D29 D(6,7,8,9) 178.9846 -DE/DX = 0.0 ! ! D30 D(10,7,8,3) 179.1279 -DE/DX = 0.0 ! ! D31 D(10,7,8,9) -0.1856 -DE/DX = 0.0 ! ! D32 D(6,11,12,13) 179.8591 -DE/DX = 0.0 ! ! D33 D(6,11,12,26) -2.2868 -DE/DX = 0.0 ! ! D34 D(11,12,13,14) -167.1329 -DE/DX = 0.0 ! ! D35 D(11,12,13,18) 17.0959 -DE/DX = 0.0 ! ! D36 D(26,12,13,14) 14.9079 -DE/DX = 0.0 ! ! D37 D(26,12,13,18) -160.8633 -DE/DX = 0.0 ! ! D38 D(12,13,14,15) -175.0065 -DE/DX = 0.0 ! ! D39 D(12,13,14,23) 6.8738 -DE/DX = 0.0 ! ! D40 D(18,13,14,15) 0.8781 -DE/DX = 0.0 ! ! D41 D(18,13,14,23) -177.2416 -DE/DX = 0.0 ! ! D42 D(12,13,18,17) 176.549 -DE/DX = 0.0 ! ! D43 D(12,13,18,19) -2.7311 -DE/DX = 0.0 ! ! D44 D(14,13,18,17) 0.4578 -DE/DX = 0.0 ! ! D45 D(14,13,18,19) -178.8223 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) -1.615 -DE/DX = 0.0 ! ! D47 D(13,14,15,22) 179.5669 -DE/DX = 0.0 ! ! D48 D(23,14,15,16) 176.6007 -DE/DX = 0.0 ! ! D49 D(23,14,15,22) -2.2174 -DE/DX = 0.0 ! ! D50 D(13,14,23,24) -149.0778 -DE/DX = 0.0 ! ! D51 D(13,14,23,25) 32.2088 -DE/DX = 0.0 ! ! D52 D(15,14,23,24) 32.6872 -DE/DX = 0.0 ! ! D53 D(15,14,23,25) -146.0262 -DE/DX = 0.0 ! ! D54 D(14,15,16,17) 0.991 -DE/DX = 0.0 ! ! D55 D(14,15,16,21) -178.9047 -DE/DX = 0.0 ! ! D56 D(22,15,16,17) 179.7825 -DE/DX = 0.0 ! ! D57 D(22,15,16,21) -0.1131 -DE/DX = 0.0 ! ! D58 D(15,16,17,18) 0.302 -DE/DX = 0.0 ! ! D59 D(15,16,17,20) 179.6682 -DE/DX = 0.0 ! ! D60 D(21,16,17,18) -179.8032 -DE/DX = 0.0 ! ! D61 D(21,16,17,20) -0.4369 -DE/DX = 0.0 ! ! D62 D(16,17,18,13) -1.0478 -DE/DX = 0.0 ! ! D63 D(16,17,18,19) 178.2094 -DE/DX = 0.0 ! ! D64 D(20,17,18,13) 179.5835 -DE/DX = 0.0 ! ! D65 D(20,17,18,19) -1.1592 -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 0.198594D+01 0.504777D+01 0.168375D+02 x 0.108315D+01 0.275308D+01 0.918330D+01 y -0.978803D-01 -0.248787D+00 -0.829864D+00 z -0.166168D+01 -0.422358D+01 -0.140883D+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 0.267677D+03 0.396657D+02 0.441340D+02 aniso 0.278629D+03 0.412885D+02 0.459397D+02 xx 0.345290D+03 0.511667D+02 0.569306D+02 yx 0.101192D+02 0.149951D+01 0.166843D+01 yy 0.129091D+03 0.191294D+02 0.212843D+02 zx 0.100345D+03 0.148696D+02 0.165447D+02 zy 0.351107D+02 0.520288D+01 0.578898D+01 zz 0.328650D+03 0.487009D+02 0.541870D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00393529 0.00950112 0.00433962 8 1.46158976 0.08507982 -2.25258030 6 4.02502483 0.13588899 -2.04749496 6 5.36280461 0.25057920 -4.32772342 6 7.97238735 0.29787644 -4.33139900 6 9.33251175 0.24388198 -2.04947553 6 7.97369444 0.20423808 0.21110909 6 5.34812640 0.11714889 0.23405000 1 4.36571012 0.05728341 2.02344667 1 9.01151894 0.21724913 1.97517513 7 11.98091782 0.30881913 -1.87838209 6 13.35618175 -0.54690657 -3.66346252 6 16.13469819 -0.46651742 -3.47190030 6 17.78118687 -0.90129599 -5.50961231 6 20.39161072 -0.99875038 -5.21892087 6 21.43983036 -0.59500465 -2.85521672 6 19.86162533 -0.13614251 -0.79646408 6 17.26276735 -0.09483068 -1.10402086 1 16.02612889 0.20600919 0.49476063 1 20.66548644 0.17144777 1.06057124 1 23.47152895 -0.63484624 -2.62193594 1 21.56255920 -1.35287497 -6.85392337 7 16.83105219 -1.20516208 -8.10435850 8 18.02642509 -2.58309634 -9.53411567 8 14.92373840 -0.03351899 -8.71849017 1 12.55392892 -1.41768447 -5.34647508 1 8.96148175 0.44290834 -6.11699895 1 4.30982379 0.32513630 -6.08105328 1 -1.96680479 -0.02243114 -0.60281769 1 0.40370617 -1.69196614 1.10339828 1 0.32906953 1.68417311 1.16786502 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.198594D+01 0.504777D+01 0.168375D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.198594D+01 0.504777D+01 0.168375D+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 0.267677D+03 0.396657D+02 0.441340D+02 aniso 0.278629D+03 0.412885D+02 0.459397D+02 xx 0.432833D+03 0.641392D+02 0.713645D+02 yx -0.215139D+02 -0.318803D+01 -0.354716D+01 yy 0.126317D+03 0.187183D+02 0.208269D+02 zx -0.344747D+02 -0.510862D+01 -0.568411D+01 zy 0.177201D+02 0.262585D+01 0.292166D+01 zz 0.243881D+03 0.361395D+02 0.402106D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C14H12N2O3\ESSELMAN\12- May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C14H12O3N2 imine p-a o-n C1 (toluene 383)\\0,1\C,-0.0 005662944,-0.0051647877,-0.0028094559\O,-0.0026142257,0.0251071135,1.4 214418688\C,1.1929995698,0.0127598371,2.0718104941\C,1.1272698176,0.02 19807545,3.4705329137\C,2.2831242302,0.0172916154,4.2265628209\C,3.545 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LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 6 hours 58 minutes 57.1 seconds. Elapsed time: 0 days 0 hours 26 minutes 19.2 seconds. File lengths (MBytes): RWF= 977 Int= 0 D2E= 0 Chk= 38 Scr= 1 Normal termination of Gaussian 16 at Tue May 12 09:48:51 2026.