Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/306972.kestrel.chem.wisc.edu/Gau-235087.inp" -scrdir="/scratch/306972.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 235088. 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 11-Apr-2024 ****************************************** %nprocshared=16 Will use up to 16 processors via shared memory. %mem=88GB ---------------------------------------------------------------------- #N MP2/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity freq ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2,29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=9,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/5=1,11=1,18=20/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99/9=10/99; ------------------------------------- C14H11O3N endo transition state (MP2) ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 O 4 B4 3 A3 1 D2 0 C 4 B5 5 A4 3 D3 0 H 6 B6 4 A5 5 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 C 3 B9 1 A8 2 D7 0 C 10 B10 3 A9 1 D8 0 C 11 B11 10 A10 3 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 3 A13 1 D12 0 H 15 B15 10 A14 3 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 3 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 C 21 B22 22 A21 1 D20 0 H 23 B23 21 A22 22 D21 0 O 23 B24 21 A23 22 D22 0 C 25 B25 23 A24 21 D23 0 C 21 B26 22 A25 23 D24 0 H 27 B27 21 A26 22 D25 0 H 26 B28 27 A27 21 D26 0 Variables: B1 1.20891 B2 1.41359 B3 1.4158 B4 1.20831 B5 1.48655 B6 1.07996 B7 1.48762 B8 1.08016 B9 1.42545 B10 1.39452 B11 1.38975 B12 1.39052 B13 1.39096 B14 1.39467 B15 1.08062 B16 1.0834 B17 1.08329 B18 1.08337 B19 1.08002 B20 2.98462 B21 1.07845 B22 1.42082 B23 1.07879 B24 1.37316 B25 1.37133 B26 1.36938 B27 1.07834 B28 1.07877 A1 125.44109 A2 110.40093 A3 125.18707 A4 128.11485 A5 117.95235 A6 127.83594 A7 117.89205 A8 124.97537 A9 120.1283 A10 119.68326 A11 120.5268 A12 119.56103 A13 119.87581 A14 119.90383 A15 119.42586 A16 120.2311 A17 119.32839 A18 119.87666 A19 108.10369 A20 89.34022 A21 125.38592 A22 127.69224 A23 108.08718 A24 103.21837 A25 128.12884 A26 128.11562 A27 127.87611 D1 174.67931 D2 -174.19414 D3 179.97581 D4 28.57841 D5 -179.40165 D6 -29.43589 D7 -3.09954 D8 41.23015 D9 -179.77951 D10 -0.56403 D11 0.14526 D12 -139.03221 D13 -0.9518 D14 179.59793 D15 -179.702 D16 179.69968 D17 -0.6427 D18 -105.67194 D19 33.06381 D20 68.69194 D21 24.29023 D22 169.9778 D23 28.48819 D24 -170.26951 D25 -0.40121 D26 164.18989 Add virtual bond connecting atoms C23 and C8 Dist= 3.96D+00. Add virtual bond connecting atoms C26 and C6 Dist= 3.99D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2089 estimate D2E/DX2 ! ! R2 R(1,3) 1.4136 estimate D2E/DX2 ! ! R3 R(1,8) 1.4876 estimate D2E/DX2 ! ! R4 R(3,4) 1.4158 estimate D2E/DX2 ! ! R5 R(3,10) 1.4255 estimate D2E/DX2 ! ! R6 R(4,5) 1.2083 estimate D2E/DX2 ! ! R7 R(4,6) 1.4866 estimate D2E/DX2 ! ! R8 R(6,7) 1.08 estimate D2E/DX2 ! ! R9 R(6,8) 1.4082 estimate D2E/DX2 ! ! R10 R(6,26) 2.1133 estimate D2E/DX2 ! ! R11 R(8,9) 1.0802 estimate D2E/DX2 ! ! R12 R(8,23) 2.0966 estimate D2E/DX2 ! ! R13 R(10,11) 1.3945 estimate D2E/DX2 ! ! R14 R(10,15) 1.3947 estimate D2E/DX2 ! ! R15 R(11,12) 1.3897 estimate D2E/DX2 ! ! R16 R(11,20) 1.08 estimate D2E/DX2 ! ! R17 R(12,13) 1.3905 estimate D2E/DX2 ! ! R18 R(12,19) 1.0834 estimate D2E/DX2 ! ! R19 R(13,14) 1.391 estimate D2E/DX2 ! ! R20 R(13,18) 1.0833 estimate D2E/DX2 ! ! R21 R(14,15) 1.389 estimate D2E/DX2 ! ! R22 R(14,17) 1.0834 estimate D2E/DX2 ! ! R23 R(15,16) 1.0806 estimate D2E/DX2 ! ! R24 R(21,22) 1.0784 estimate D2E/DX2 ! ! R25 R(21,23) 1.4208 estimate D2E/DX2 ! ! R26 R(21,27) 1.3694 estimate D2E/DX2 ! ! R27 R(23,24) 1.0788 estimate D2E/DX2 ! ! R28 R(23,25) 1.3732 estimate D2E/DX2 ! ! R29 R(25,26) 1.3713 estimate D2E/DX2 ! ! R30 R(26,27) 1.4201 estimate D2E/DX2 ! ! R31 R(26,29) 1.0788 estimate D2E/DX2 ! ! R32 R(27,28) 1.0783 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.4411 estimate D2E/DX2 ! ! A2 A(2,1,8) 127.8359 estimate D2E/DX2 ! ! A3 A(3,1,8) 106.7209 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.4009 estimate D2E/DX2 ! ! A5 A(1,3,10) 124.9754 estimate D2E/DX2 ! ! A6 A(4,3,10) 124.5835 estimate D2E/DX2 ! ! A7 A(3,4,5) 125.1871 estimate D2E/DX2 ! ! A8 A(3,4,6) 106.6981 estimate D2E/DX2 ! ! A9 A(5,4,6) 128.1148 estimate D2E/DX2 ! ! A10 A(4,6,7) 117.9523 estimate D2E/DX2 ! ! A11 A(4,6,8) 107.9285 estimate D2E/DX2 ! ! A12 A(4,6,26) 107.7132 estimate D2E/DX2 ! ! A13 A(7,6,8) 124.6111 estimate D2E/DX2 ! ! A14 A(7,6,26) 94.36 estimate D2E/DX2 ! ! A15 A(8,6,26) 99.8622 estimate D2E/DX2 ! ! A16 A(1,8,6) 107.9121 estimate D2E/DX2 ! ! A17 A(1,8,9) 117.892 estimate D2E/DX2 ! ! A18 A(1,8,23) 107.3694 estimate D2E/DX2 ! ! A19 A(6,8,9) 124.4843 estimate D2E/DX2 ! ! A20 A(6,8,23) 100.4653 estimate D2E/DX2 ! ! A21 A(9,8,23) 94.4115 estimate D2E/DX2 ! ! A22 A(3,10,11) 120.1283 estimate D2E/DX2 ! ! A23 A(3,10,15) 119.8758 estimate D2E/DX2 ! ! A24 A(11,10,15) 119.9954 estimate D2E/DX2 ! ! A25 A(10,11,12) 119.6833 estimate D2E/DX2 ! ! A26 A(10,11,20) 119.8767 estimate D2E/DX2 ! ! A27 A(12,11,20) 120.4344 estimate D2E/DX2 ! ! A28 A(11,12,13) 120.5268 estimate D2E/DX2 ! ! A29 A(11,12,19) 119.3284 estimate D2E/DX2 ! ! A30 A(13,12,19) 120.1443 estimate D2E/DX2 ! ! A31 A(12,13,14) 119.561 estimate D2E/DX2 ! ! A32 A(12,13,18) 120.2311 estimate D2E/DX2 ! ! A33 A(14,13,18) 120.2077 estimate D2E/DX2 ! ! A34 A(13,14,15) 120.4043 estimate D2E/DX2 ! ! A35 A(13,14,17) 120.1698 estimate D2E/DX2 ! ! A36 A(15,14,17) 119.4259 estimate D2E/DX2 ! ! A37 A(10,15,14) 119.8259 estimate D2E/DX2 ! ! A38 A(10,15,16) 119.9038 estimate D2E/DX2 ! ! A39 A(14,15,16) 120.2588 estimate D2E/DX2 ! ! A40 A(22,21,23) 125.3859 estimate D2E/DX2 ! ! A41 A(22,21,27) 128.1288 estimate D2E/DX2 ! ! A42 A(23,21,27) 105.9347 estimate D2E/DX2 ! ! A43 A(8,23,21) 101.0945 estimate D2E/DX2 ! ! A44 A(8,23,24) 105.8348 estimate D2E/DX2 ! ! A45 A(8,23,25) 90.4166 estimate D2E/DX2 ! ! A46 A(21,23,24) 127.6922 estimate D2E/DX2 ! ! A47 A(21,23,25) 108.0872 estimate D2E/DX2 ! ! A48 A(24,23,25) 115.5615 estimate D2E/DX2 ! ! A49 A(23,25,26) 103.2184 estimate D2E/DX2 ! ! A50 A(6,26,25) 90.0925 estimate D2E/DX2 ! ! A51 A(6,26,27) 100.8367 estimate D2E/DX2 ! ! A52 A(6,26,29) 105.8084 estimate D2E/DX2 ! ! A53 A(25,26,27) 108.1395 estimate D2E/DX2 ! ! A54 A(25,26,29) 115.6463 estimate D2E/DX2 ! ! A55 A(27,26,29) 127.8761 estimate D2E/DX2 ! ! A56 A(21,27,26) 106.0093 estimate D2E/DX2 ! ! A57 A(21,27,28) 128.1156 estimate D2E/DX2 ! ! A58 A(26,27,28) 125.3842 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 174.6793 estimate D2E/DX2 ! ! D2 D(2,1,3,10) -3.0995 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -5.8141 estimate D2E/DX2 ! ! D4 D(8,1,3,10) 176.407 estimate D2E/DX2 ! ! D5 D(2,1,8,6) -177.0341 estimate D2E/DX2 ! ! D6 D(2,1,8,9) -29.4359 estimate D2E/DX2 ! ! D7 D(2,1,8,23) 75.4413 estimate D2E/DX2 ! ! D8 D(3,1,8,6) 3.4749 estimate D2E/DX2 ! ! D9 D(3,1,8,9) 151.0731 estimate D2E/DX2 ! ! D10 D(3,1,8,23) -104.0497 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -174.1941 estimate D2E/DX2 ! ! D12 D(1,3,4,6) 5.8257 estimate D2E/DX2 ! ! D13 D(10,3,4,5) 3.5952 estimate D2E/DX2 ! ! D14 D(10,3,4,6) -176.3849 estimate D2E/DX2 ! ! D15 D(1,3,10,11) 41.2301 estimate D2E/DX2 ! ! D16 D(1,3,10,15) -139.0322 estimate D2E/DX2 ! ! D17 D(4,3,10,11) -136.241 estimate D2E/DX2 ! ! D18 D(4,3,10,15) 43.4966 estimate D2E/DX2 ! ! D19 D(3,4,6,7) -151.4422 estimate D2E/DX2 ! ! D20 D(3,4,6,8) -3.499 estimate D2E/DX2 ! ! D21 D(3,4,6,26) 103.4977 estimate D2E/DX2 ! ! D22 D(5,4,6,7) 28.5784 estimate D2E/DX2 ! ! D23 D(5,4,6,8) 176.5216 estimate D2E/DX2 ! ! D24 D(5,4,6,26) -76.4816 estimate D2E/DX2 ! ! D25 D(4,6,8,1) 0.0183 estimate D2E/DX2 ! ! D26 D(4,6,8,9) -144.9125 estimate D2E/DX2 ! ! D27 D(4,6,8,23) 112.2745 estimate D2E/DX2 ! ! D28 D(7,6,8,1) 145.2922 estimate D2E/DX2 ! ! D29 D(7,6,8,9) 0.3614 estimate D2E/DX2 ! ! D30 D(7,6,8,23) -102.4516 estimate D2E/DX2 ! ! D31 D(26,6,8,1) -112.3665 estimate D2E/DX2 ! ! D32 D(26,6,8,9) 102.7027 estimate D2E/DX2 ! ! D33 D(26,6,8,23) -0.1102 estimate D2E/DX2 ! ! D34 D(4,6,26,25) -149.6133 estimate D2E/DX2 ! ! D35 D(4,6,26,27) -41.1139 estimate D2E/DX2 ! ! D36 D(4,6,26,29) 93.6247 estimate D2E/DX2 ! ! D37 D(7,6,26,25) 89.1989 estimate D2E/DX2 ! ! D38 D(7,6,26,27) -162.3017 estimate D2E/DX2 ! ! D39 D(7,6,26,29) -27.5631 estimate D2E/DX2 ! ! D40 D(8,6,26,25) -37.0612 estimate D2E/DX2 ! ! D41 D(8,6,26,27) 71.4382 estimate D2E/DX2 ! ! D42 D(8,6,26,29) -153.8232 estimate D2E/DX2 ! ! D43 D(1,8,23,21) 41.3763 estimate D2E/DX2 ! ! D44 D(1,8,23,24) -93.3128 estimate D2E/DX2 ! ! D45 D(1,8,23,25) 149.9068 estimate D2E/DX2 ! ! D46 D(6,8,23,21) -71.2973 estimate D2E/DX2 ! ! D47 D(6,8,23,24) 154.0137 estimate D2E/DX2 ! ! D48 D(6,8,23,25) 37.2332 estimate D2E/DX2 ! ! D49 D(9,8,23,21) 162.4236 estimate D2E/DX2 ! ! D50 D(9,8,23,24) 27.7346 estimate D2E/DX2 ! ! D51 D(9,8,23,25) -89.0459 estimate D2E/DX2 ! ! D52 D(3,10,11,12) -179.7795 estimate D2E/DX2 ! ! D53 D(3,10,11,20) -0.6427 estimate D2E/DX2 ! ! D54 D(15,10,11,12) 0.4832 estimate D2E/DX2 ! ! D55 D(15,10,11,20) 179.62 estimate D2E/DX2 ! ! D56 D(3,10,15,14) -179.7246 estimate D2E/DX2 ! ! D57 D(3,10,15,16) -0.9518 estimate D2E/DX2 ! ! D58 D(11,10,15,14) 0.0134 estimate D2E/DX2 ! ! D59 D(11,10,15,16) 178.7862 estimate D2E/DX2 ! ! D60 D(10,11,12,13) -0.564 estimate D2E/DX2 ! ! D61 D(10,11,12,19) 179.6997 estimate D2E/DX2 ! ! D62 D(20,11,12,13) -179.696 estimate D2E/DX2 ! ! D63 D(20,11,12,19) 0.5678 estimate D2E/DX2 ! ! D64 D(11,12,13,14) 0.1453 estimate D2E/DX2 ! ! D65 D(11,12,13,18) -179.702 estimate D2E/DX2 ! ! D66 D(19,12,13,14) 179.8794 estimate D2E/DX2 ! ! D67 D(19,12,13,18) 0.0321 estimate D2E/DX2 ! ! D68 D(12,13,14,15) 0.3576 estimate D2E/DX2 ! ! D69 D(12,13,14,17) -179.6767 estimate D2E/DX2 ! ! D70 D(18,13,14,15) -179.7951 estimate D2E/DX2 ! ! D71 D(18,13,14,17) 0.1706 estimate D2E/DX2 ! ! D72 D(13,14,15,10) -0.4361 estimate D2E/DX2 ! ! D73 D(13,14,15,16) -179.2045 estimate D2E/DX2 ! ! D74 D(17,14,15,10) 179.5979 estimate D2E/DX2 ! ! D75 D(17,14,15,16) 0.8295 estimate D2E/DX2 ! ! D76 D(22,21,23,8) -95.9026 estimate D2E/DX2 ! ! D77 D(22,21,23,24) 24.2902 estimate D2E/DX2 ! ! D78 D(22,21,23,25) 169.9778 estimate D2E/DX2 ! ! D79 D(27,21,23,8) 76.15 estimate D2E/DX2 ! ! D80 D(27,21,23,24) -163.6571 estimate D2E/DX2 ! ! D81 D(27,21,23,25) -17.9696 estimate D2E/DX2 ! ! D82 D(22,21,27,26) 171.8177 estimate D2E/DX2 ! ! D83 D(22,21,27,28) -0.4012 estimate D2E/DX2 ! ! D84 D(23,21,27,26) 0.0565 estimate D2E/DX2 ! ! D85 D(23,21,27,28) -172.1625 estimate D2E/DX2 ! ! D86 D(8,23,25,26) -73.3303 estimate D2E/DX2 ! ! D87 D(21,23,25,26) 28.4882 estimate D2E/DX2 ! ! D88 D(24,23,25,26) 178.8541 estimate D2E/DX2 ! ! D89 D(23,25,26,6) 72.9826 estimate D2E/DX2 ! ! D90 D(23,25,26,27) -28.4591 estimate D2E/DX2 ! ! D91 D(23,25,26,29) -179.3814 estimate D2E/DX2 ! ! D92 D(6,26,27,21) -75.7914 estimate D2E/DX2 ! ! D93 D(6,26,27,28) 96.7014 estimate D2E/DX2 ! ! D94 D(25,26,27,21) 17.9035 estimate D2E/DX2 ! ! D95 D(25,26,27,28) -169.6038 estimate D2E/DX2 ! ! D96 D(29,26,27,21) 164.1899 estimate D2E/DX2 ! ! D97 D(29,26,27,28) -23.3174 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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= 174 maximum allowed number of steps= 174. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.208914 3 7 0 1.151667 0.000000 -0.819691 4 6 0 0.787587 -0.123053 -2.182336 5 8 0 1.561854 -0.251278 -3.101082 6 6 0 -0.696778 -0.062060 -2.235034 7 1 0 -1.196493 -0.580861 -3.039674 8 6 0 -1.174812 0.012269 -0.912508 9 1 0 -2.088740 -0.447386 -0.565822 10 6 0 2.493669 0.063155 -0.343299 11 6 0 2.873100 -0.671495 0.779649 12 6 0 4.182806 -0.599490 1.238868 13 6 0 5.119638 0.189678 0.580759 14 6 0 4.738196 0.913648 -0.544021 15 6 0 3.429367 0.857352 -1.005743 16 1 0 3.138657 1.410626 -1.887285 17 1 0 5.461321 1.527558 -1.067433 18 1 0 6.140452 0.238516 0.940038 19 1 0 4.470106 -1.168805 2.114669 20 1 0 2.145461 -1.281078 1.294816 21 6 0 -0.766320 2.731404 -0.927433 22 1 0 -0.272530 3.149354 -0.064565 23 6 0 -1.957389 1.957266 -0.899187 24 1 0 -2.727727 1.959451 -0.143959 25 8 0 -2.394914 1.800838 -2.191348 26 6 0 -1.237215 1.861333 -2.923898 27 6 0 -0.307988 2.669204 -2.216333 28 1 0 0.629009 3.031975 -2.607812 29 1 0 -1.355254 1.768465 -3.992164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.208914 0.000000 3 N 1.413587 2.332718 0.000000 4 C 2.323366 3.483679 1.415804 0.000000 5 O 3.481269 4.591143 2.331553 1.208315 0.000000 6 C 2.341950 3.514275 2.328905 1.486552 2.426368 7 H 3.317923 4.451909 3.283227 2.209341 2.778646 8 C 1.487617 2.425029 2.328362 2.341321 3.514065 9 H 2.209784 2.777171 3.280982 3.315354 4.448914 10 C 2.517981 2.937982 1.425450 2.515442 2.927886 11 C 3.051797 2.981590 2.443793 3.663811 4.117769 12 C 4.403413 4.225654 3.712796 4.843464 5.081909 13 C 5.155963 5.161516 4.212129 5.147733 5.138893 14 C 4.856050 5.134008 3.711326 4.400698 4.240844 15 C 3.675205 4.171369 2.440817 3.053616 3.017799 16 H 3.924650 4.628983 2.660405 2.822545 2.592593 17 H 5.770518 6.110746 4.579075 5.080484 4.744031 18 H 6.216567 6.150962 5.295423 6.207505 6.126508 19 H 5.081316 4.708327 4.581332 5.754893 6.041841 20 H 2.814376 2.500308 2.664569 3.908380 4.552472 21 C 2.984618 3.551309 3.339289 3.483868 4.363661 22 H 3.161783 3.407998 3.537934 4.039486 4.914234 23 C 2.910464 3.479418 3.674703 3.675472 4.702242 24 H 3.361646 3.620802 4.398381 4.566097 5.659718 25 O 3.712228 4.532153 4.207457 3.718837 4.549155 26 C 3.680278 4.698447 3.687684 2.930448 3.511312 27 C 3.483050 4.353370 3.347514 2.999690 3.578869 28 H 4.048359 4.914868 3.558570 3.187535 3.448662 29 H 4.571822 5.658215 4.413243 3.383059 3.658266 6 7 8 9 10 6 C 0.000000 7 H 1.079960 0.000000 8 C 1.408232 2.208417 0.000000 9 H 2.207329 2.633223 1.080157 0.000000 10 C 3.711240 4.615462 3.712727 4.616129 0.000000 11 C 4.712086 5.581848 4.440329 5.145909 1.394522 12 C 6.013915 6.873363 5.805750 6.527812 2.407391 13 C 6.467052 7.320845 6.471585 7.326746 2.786683 14 C 5.774988 6.609264 5.992657 6.961318 2.408636 15 C 4.402449 5.253942 4.682021 5.687300 1.394672 16 H 4.123142 4.907907 4.638061 5.702996 2.148390 17 H 6.466248 7.256835 6.808698 7.820195 3.387595 18 H 7.544478 8.386909 7.549582 8.393907 3.869977 19 H 6.844084 7.682660 6.513358 7.122074 3.386094 20 H 4.692992 5.517858 4.191568 4.699519 2.147471 21 C 3.085142 3.951924 2.749688 3.461830 4.253034 22 H 3.899244 4.859988 3.372599 4.060347 4.153814 23 C 2.729708 3.406279 2.096573 2.431201 4.869147 24 H 3.547373 4.145241 2.606478 2.525696 5.558656 25 O 2.521104 2.797921 2.514569 2.791163 5.507547 26 C 2.113303 2.445276 2.732878 3.408197 4.879799 27 C 2.758861 3.468466 3.083934 3.950747 4.260168 28 H 3.386699 4.070816 3.904670 4.864344 4.173592 29 H 2.621435 2.540034 3.549798 4.145819 5.571042 11 12 13 14 15 11 C 0.000000 12 C 1.389747 0.000000 13 C 2.414147 1.390521 0.000000 14 C 2.782691 2.403485 1.390957 0.000000 15 C 2.415457 2.779988 2.412424 1.389025 0.000000 16 H 3.393860 3.860523 3.392084 2.147060 1.080620 17 H 3.866062 3.387913 2.150164 1.083399 2.140518 18 H 3.395502 2.150333 1.083295 2.150478 3.393965 19 H 2.140099 1.083369 2.149476 3.387790 3.863343 20 H 1.080022 2.149062 3.393925 3.862696 3.393209 21 C 5.266805 6.346776 6.586313 5.809556 4.595867 22 H 5.020614 5.966807 6.184787 5.507779 4.454563 23 C 5.750000 6.986435 7.443045 6.785731 5.498937 24 H 6.256532 7.497723 8.077032 7.549422 6.314040 25 O 6.533853 7.797074 8.170000 7.374419 6.018146 26 C 6.084914 7.263670 7.448935 6.501344 5.144346 27 C 5.500500 6.541407 6.590212 5.598444 4.326218 28 H 5.497866 6.372908 6.197692 5.062802 3.890709 29 H 6.826609 7.977532 8.082600 7.053406 5.713269 16 17 18 19 20 16 H 0.000000 17 H 2.465887 0.000000 18 H 4.286999 2.480481 0.000000 19 H 4.943870 4.287033 2.479993 0.000000 20 H 4.284562 4.946067 4.288937 2.467537 0.000000 21 C 4.232566 6.344475 7.576637 7.203206 5.432943 22 H 4.240481 6.042600 7.113967 6.774079 5.227171 23 C 5.219659 7.433049 8.480087 7.756825 5.668677 24 H 6.144498 8.252263 9.098421 8.166773 6.026530 25 O 5.555640 7.940926 9.224906 8.630705 6.501273 26 C 4.519510 6.959042 8.484899 8.194047 6.254183 27 C 3.683973 5.992349 7.579795 7.504537 5.826861 28 H 3.073478 5.290300 7.125072 7.396107 6.011036 29 H 4.975320 7.421441 9.102361 8.936206 7.036113 21 22 23 24 25 21 C 0.000000 22 H 1.078449 0.000000 23 C 1.420821 2.226301 0.000000 24 H 2.248747 2.729500 1.078793 0.000000 25 O 2.261803 3.293360 1.373164 2.080318 0.000000 26 C 2.228147 3.281068 2.151118 3.155838 1.371334 27 C 1.369380 2.204974 2.227612 3.263989 2.260519 28 H 2.204758 2.700862 3.280831 4.299832 3.291391 29 H 3.265987 4.301766 3.156695 4.090091 2.079635 26 27 28 29 26 C 0.000000 27 C 1.420130 0.000000 28 H 2.225558 1.078342 0.000000 29 H 1.078772 2.249817 2.729504 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.383175 1.386434 -0.347531 2 8 0 -0.038739 2.425601 0.103683 3 7 0 -0.371837 0.205294 -0.529449 4 6 0 0.402456 -0.778474 -1.190638 5 8 0 -0.008496 -1.850153 -1.568324 6 6 0 1.777753 -0.227848 -1.313955 7 1 0 2.382158 -0.557185 -2.146148 8 6 0 1.766682 1.084497 -0.803324 9 1 0 2.358323 1.898488 -1.195904 10 6 0 -1.735645 0.040556 -0.148926 11 6 0 -2.652021 1.069085 -0.365891 12 6 0 -3.978454 0.900296 0.012899 13 6 0 -4.400719 -0.289661 0.595344 14 6 0 -3.484524 -1.315731 0.801567 15 6 0 -2.154130 -1.154166 0.436412 16 1 0 -1.447009 -1.957517 0.585902 17 1 0 -3.803902 -2.248929 1.249778 18 1 0 -5.436842 -0.417871 0.884375 19 1 0 -4.684451 1.704933 -0.153883 20 1 0 -2.324616 1.995767 -0.813678 21 6 0 2.074275 0.087395 1.740680 22 1 0 1.429992 0.499473 2.501038 23 6 0 2.949902 0.836624 0.909617 24 1 0 3.383237 1.803909 1.110553 25 8 0 3.757745 -0.046159 0.236072 26 6 0 2.981811 -1.173028 0.143072 27 6 0 2.094416 -1.191530 1.251655 28 1 0 1.473623 -2.024522 1.540725 29 1 0 3.438404 -2.014609 -0.353933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9685889 0.3023491 0.2792889 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1293.9463761255 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.06D-06 NBF= 552 NBsUse= 552 1.00D-06 EigRej= -1.00D+00 NBFU= 552 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.735948656 A.U. after 17 cycles NFock= 17 Conv=0.62D-08 -V/T= 2.0012 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 552 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 534 NOA= 45 NOB= 45 NVA= 489 NVB= 489 **** Warning!!: The largest alpha MO coefficient is 0.17915660D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20209196320 words. Actual scratch disk usage= 15998397216 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1383282184D+00 E2= -0.3909357187D+00 alpha-beta T2 = 0.6868888294D+00 E2= -0.2079039573D+01 beta-beta T2 = 0.1383282184D+00 E2= -0.3909357187D+00 ANorm= 0.1401265594D+01 E2 = -0.2860911011D+01 EUMP2 = -0.81859685966708D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.74D-03 Max=7.66D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.99D-04 Max=1.82D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.71D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.66D-04 Max=7.36D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.46D-05 Max=2.40D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.68D-05 Max=1.27D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.06D-05 Max=3.47D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.67D-06 Max=1.11D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.32D-06 Max=4.11D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.82D-07 Max=1.23D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.55D-07 Max=3.52D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.30D-08 Max=1.94D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.52D-08 Max=5.29D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=9.92D-09 Max=2.71D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.00D-09 Max=6.32D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=9.66D-10 Max=2.35D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.17D-10 Max=9.17D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.26D-10 Max=5.17D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.27D-11 Max=1.37D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.80D-11 Max=4.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.63483 -20.54777 -20.54711 -15.61846 -11.37517 Alpha occ. eigenvalues -- -11.37445 -11.34247 -11.34145 -11.28458 -11.26630 Alpha occ. eigenvalues -- -11.26629 -11.26486 -11.26477 -11.23745 -11.23609 Alpha occ. eigenvalues -- -11.23578 -11.23461 -11.23366 -1.48291 -1.41990 Alpha occ. eigenvalues -- -1.39958 -1.28150 -1.16099 -1.12750 -1.09581 Alpha occ. eigenvalues -- -1.03236 -1.02093 -1.00623 -0.92252 -0.86097 Alpha occ. eigenvalues -- -0.84610 -0.82534 -0.82456 -0.80083 -0.77087 Alpha occ. eigenvalues -- -0.76823 -0.70502 -0.68847 -0.68766 -0.65935 Alpha occ. eigenvalues -- -0.65414 -0.63643 -0.63449 -0.61577 -0.61002 Alpha occ. eigenvalues -- -0.60718 -0.60378 -0.59651 -0.58681 -0.58487 Alpha occ. eigenvalues -- -0.56530 -0.54818 -0.52206 -0.51268 -0.50289 Alpha occ. eigenvalues -- -0.46272 -0.44501 -0.43672 -0.42777 -0.36673 Alpha occ. eigenvalues -- -0.36035 -0.33751 -0.32235 Alpha virt. eigenvalues -- 0.05504 0.06403 0.06575 0.06916 0.07050 Alpha virt. eigenvalues -- 0.07734 0.08189 0.08651 0.09552 0.09640 Alpha virt. eigenvalues -- 0.10271 0.10473 0.10717 0.11487 0.11958 Alpha virt. eigenvalues -- 0.12474 0.12906 0.13212 0.13610 0.14212 Alpha virt. eigenvalues -- 0.14557 0.15067 0.15403 0.16045 0.16411 Alpha virt. eigenvalues -- 0.17075 0.17641 0.17975 0.18786 0.19162 Alpha virt. eigenvalues -- 0.19790 0.20080 0.20406 0.20732 0.21495 Alpha virt. eigenvalues -- 0.21840 0.22074 0.22688 0.23091 0.23417 Alpha virt. eigenvalues -- 0.23853 0.24365 0.24664 0.24812 0.25314 Alpha virt. eigenvalues -- 0.25702 0.26457 0.26712 0.26984 0.27160 Alpha virt. eigenvalues -- 0.27743 0.27942 0.28414 0.29307 0.30177 Alpha virt. eigenvalues -- 0.30366 0.30553 0.31058 0.31761 0.32155 Alpha virt. eigenvalues -- 0.32306 0.32771 0.33331 0.33777 0.34130 Alpha virt. eigenvalues -- 0.34588 0.35175 0.35474 0.35926 0.36471 Alpha virt. eigenvalues -- 0.37271 0.37612 0.37991 0.39105 0.39475 Alpha virt. eigenvalues -- 0.39964 0.40610 0.41057 0.41747 0.42382 Alpha virt. eigenvalues -- 0.43229 0.43382 0.44654 0.44757 0.44988 Alpha virt. eigenvalues -- 0.45417 0.46380 0.46661 0.47325 0.47499 Alpha virt. eigenvalues -- 0.48441 0.49236 0.50020 0.50593 0.50719 Alpha virt. eigenvalues -- 0.51155 0.52235 0.52451 0.53508 0.54321 Alpha virt. eigenvalues -- 0.54656 0.55592 0.57141 0.58140 0.59409 Alpha virt. eigenvalues -- 0.61725 0.62071 0.62502 0.63482 0.65596 Alpha virt. eigenvalues -- 0.68172 0.68346 0.68985 0.69174 0.69822 Alpha virt. eigenvalues -- 0.70780 0.71078 0.72067 0.73137 0.73541 Alpha virt. eigenvalues -- 0.74699 0.74895 0.75369 0.75723 0.76727 Alpha virt. eigenvalues -- 0.77479 0.78070 0.78572 0.79657 0.80289 Alpha virt. eigenvalues -- 0.81196 0.81360 0.81742 0.82518 0.82602 Alpha virt. eigenvalues -- 0.83237 0.83392 0.84175 0.84764 0.85216 Alpha virt. eigenvalues -- 0.85811 0.86242 0.86541 0.87409 0.88464 Alpha virt. eigenvalues -- 0.89137 0.89483 0.90737 0.91428 0.91829 Alpha virt. eigenvalues -- 0.92381 0.93052 0.94336 0.94910 0.95706 Alpha virt. eigenvalues -- 0.95962 0.96706 0.98248 0.98516 0.99391 Alpha virt. eigenvalues -- 0.99803 1.00164 1.00594 1.01213 1.01934 Alpha virt. eigenvalues -- 1.02504 1.04006 1.04473 1.05081 1.05309 Alpha virt. eigenvalues -- 1.05759 1.06507 1.07069 1.07918 1.09086 Alpha virt. eigenvalues -- 1.09351 1.11573 1.12798 1.14126 1.14607 Alpha virt. eigenvalues -- 1.15191 1.16341 1.17284 1.18532 1.20296 Alpha virt. eigenvalues -- 1.21529 1.22487 1.24039 1.25509 1.26366 Alpha virt. eigenvalues -- 1.28258 1.31101 1.31942 1.32988 1.33833 Alpha virt. eigenvalues -- 1.34216 1.35774 1.36077 1.36285 1.38802 Alpha virt. eigenvalues -- 1.39515 1.40068 1.40538 1.41381 1.41518 Alpha virt. eigenvalues -- 1.42418 1.44780 1.45825 1.46428 1.46651 Alpha virt. eigenvalues -- 1.48625 1.49122 1.49432 1.50326 1.50921 Alpha virt. eigenvalues -- 1.52365 1.53483 1.54026 1.54485 1.55628 Alpha virt. eigenvalues -- 1.56736 1.57681 1.57972 1.58349 1.59179 Alpha virt. eigenvalues -- 1.59440 1.60516 1.60753 1.61677 1.62057 Alpha virt. eigenvalues -- 1.62669 1.65225 1.65448 1.66425 1.67336 Alpha virt. eigenvalues -- 1.68519 1.69965 1.71253 1.72489 1.72877 Alpha virt. eigenvalues -- 1.73819 1.74997 1.76436 1.76797 1.78337 Alpha virt. eigenvalues -- 1.79570 1.79970 1.81171 1.83281 1.84528 Alpha virt. eigenvalues -- 1.85060 1.86287 1.88474 1.88668 1.90840 Alpha virt. eigenvalues -- 1.92106 1.92626 1.94648 1.95984 1.98254 Alpha virt. eigenvalues -- 2.00875 2.04410 2.06240 2.06716 2.07410 Alpha virt. eigenvalues -- 2.08314 2.10028 2.10582 2.12821 2.16136 Alpha virt. eigenvalues -- 2.18845 2.21088 2.21482 2.22755 2.24948 Alpha virt. eigenvalues -- 2.25282 2.26141 2.29374 2.31105 2.32927 Alpha virt. eigenvalues -- 2.33827 2.41539 2.42694 2.43971 2.45428 Alpha virt. eigenvalues -- 2.47700 2.49543 2.51504 2.52493 2.56989 Alpha virt. eigenvalues -- 2.57608 2.58690 2.61480 2.63685 2.66701 Alpha virt. eigenvalues -- 2.69146 2.70850 2.72557 2.73356 2.74875 Alpha virt. eigenvalues -- 2.77916 2.85986 2.90716 2.91428 2.92166 Alpha virt. eigenvalues -- 2.93882 2.96025 2.97777 2.98536 3.01076 Alpha virt. eigenvalues -- 3.01456 3.03535 3.06673 3.07393 3.07460 Alpha virt. eigenvalues -- 3.07786 3.09954 3.10435 3.12912 3.16437 Alpha virt. eigenvalues -- 3.19210 3.20027 3.21448 3.24398 3.24889 Alpha virt. eigenvalues -- 3.25404 3.26782 3.28746 3.29809 3.31046 Alpha virt. eigenvalues -- 3.31925 3.32817 3.33771 3.35699 3.36131 Alpha virt. eigenvalues -- 3.37683 3.40667 3.41266 3.43586 3.47930 Alpha virt. eigenvalues -- 3.48258 3.48927 3.51753 3.52409 3.53162 Alpha virt. eigenvalues -- 3.55141 3.57539 3.58371 3.58538 3.59118 Alpha virt. eigenvalues -- 3.59570 3.63552 3.64860 3.66096 3.66650 Alpha virt. eigenvalues -- 3.67342 3.68478 3.69607 3.70144 3.71889 Alpha virt. eigenvalues -- 3.72554 3.74867 3.75567 3.75980 3.78162 Alpha virt. eigenvalues -- 3.79618 3.80031 3.83117 3.84059 3.84382 Alpha virt. eigenvalues -- 3.85112 3.85767 3.87315 3.88543 3.89273 Alpha virt. eigenvalues -- 3.90845 3.91793 3.92784 3.93875 3.95338 Alpha virt. eigenvalues -- 3.96805 3.97829 3.98169 3.98760 3.99455 Alpha virt. eigenvalues -- 4.00881 4.01247 4.01767 4.02432 4.03280 Alpha virt. eigenvalues -- 4.04108 4.05146 4.05692 4.05742 4.08377 Alpha virt. eigenvalues -- 4.09836 4.10535 4.12011 4.13009 4.14066 Alpha virt. eigenvalues -- 4.15501 4.15753 4.16388 4.17157 4.18951 Alpha virt. eigenvalues -- 4.21764 4.22695 4.24593 4.27042 4.27559 Alpha virt. eigenvalues -- 4.29761 4.30615 4.32668 4.33060 4.33880 Alpha virt. eigenvalues -- 4.34620 4.35545 4.36052 4.38200 4.39610 Alpha virt. eigenvalues -- 4.42645 4.43743 4.46015 4.51221 4.52336 Alpha virt. eigenvalues -- 4.54524 4.60791 4.69622 4.78437 4.82402 Alpha virt. eigenvalues -- 4.88391 4.90514 4.94881 4.96614 5.03635 Alpha virt. eigenvalues -- 5.22077 5.23621 5.26504 5.34660 5.55599 Alpha virt. eigenvalues -- 5.61824 5.63352 5.64776 5.68011 5.73306 Alpha virt. eigenvalues -- 5.75102 5.77212 5.78706 5.93838 5.98618 Alpha virt. eigenvalues -- 6.06521 6.17864 6.32882 6.39410 6.66053 Alpha virt. eigenvalues -- 6.82019 7.39171 7.41018 7.44504 7.44517 Alpha virt. eigenvalues -- 7.53287 7.56444 7.62194 7.64633 7.66068 Alpha virt. eigenvalues -- 7.79448 7.83352 7.84143 7.87078 7.87333 Alpha virt. eigenvalues -- 8.03445 24.86064 24.92406 25.09346 25.13253 Alpha virt. eigenvalues -- 25.17005 25.18038 25.18505 25.19316 25.26339 Alpha virt. eigenvalues -- 25.27539 25.28770 25.29820 25.30824 25.34588 Alpha virt. eigenvalues -- 37.12350 51.70855 51.77929 51.82175 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.673049 0.242094 0.222529 -1.988187 0.042549 2.910657 2 O 0.242094 8.269741 0.043694 0.063336 0.000858 -0.177592 3 N 0.222529 0.043694 7.009698 0.226059 0.024665 -0.134632 4 C -1.988187 0.063336 0.226059 7.822070 0.330492 -2.589663 5 O 0.042549 0.000858 0.024665 0.330492 8.232906 0.133821 6 C 2.910657 -0.177592 -0.134632 -2.589663 0.133821 11.619711 7 H -0.009171 0.000230 0.007988 -0.097722 -0.004676 0.548931 8 C -4.659819 0.232916 0.043457 2.348654 -0.120760 -5.529755 9 H -0.109252 -0.005526 0.004471 0.013174 0.000065 -0.079472 10 C -0.630253 -0.197083 -0.214478 -0.740049 -0.117422 -0.274643 11 C 0.275679 0.149121 0.277459 -0.258080 0.031034 0.268390 12 C -0.112341 0.000367 -0.052065 -0.074078 -0.003822 0.003113 13 C 0.006209 0.001584 0.028827 0.071490 0.003063 -0.001259 14 C -0.033812 0.004836 -0.207386 -0.252503 0.009709 -0.052780 15 C -0.036878 -0.047543 -0.295920 0.763248 0.015782 -0.231439 16 H 0.003372 0.000083 0.003590 0.029868 -0.014730 -0.002065 17 H 0.000329 -0.000008 0.000583 0.000593 0.000082 -0.000040 18 H -0.000100 0.000011 0.000614 0.000095 0.000012 -0.000024 19 H 0.000944 0.000021 0.000897 0.000458 -0.000012 0.000088 20 H 0.019140 -0.009518 0.008376 -0.001041 0.000221 0.002208 21 C -1.306884 0.029108 -0.015805 0.575898 0.012428 -2.306653 22 H -0.007306 0.000835 0.000698 -0.005914 -0.000112 0.024233 23 C 1.303094 -0.085877 0.017158 -0.682124 0.005043 3.153258 24 H -0.031367 0.000789 -0.000380 0.005967 0.000009 -0.026822 25 O -0.034971 0.000503 -0.022574 0.016186 0.000558 -0.069715 26 C -1.034751 0.018836 0.157823 0.819865 -0.058749 -3.735324 27 C 0.843994 -0.008836 -0.132549 -0.790896 -0.007623 2.735049 28 H -0.010459 -0.000030 0.002995 -0.006703 0.000309 -0.025531 29 H 0.009261 -0.000007 -0.001357 -0.015436 0.000457 0.034263 7 8 9 10 11 12 1 C -0.009171 -4.659819 -0.109252 -0.630253 0.275679 -0.112341 2 O 0.000230 0.232916 -0.005526 -0.197083 0.149121 0.000367 3 N 0.007988 0.043457 0.004471 -0.214478 0.277459 -0.052065 4 C -0.097722 2.348654 0.013174 -0.740049 -0.258080 -0.074078 5 O -0.004676 -0.120760 0.000065 -0.117422 0.031034 -0.003822 6 C 0.548931 -5.529755 -0.079472 -0.274643 0.268390 0.003113 7 H 0.493578 -0.057102 -0.003737 -0.001438 -0.004308 -0.000020 8 C -0.057102 13.734081 0.566852 -0.441689 0.118815 -0.063765 9 H -0.003737 0.566852 0.494114 0.000912 -0.000135 0.000448 10 C -0.001438 -0.441689 0.000912 16.375603 -5.194989 0.694066 11 C -0.004308 0.118815 -0.000135 -5.194989 17.927244 -0.741597 12 C -0.000020 -0.063765 0.000448 0.694066 -0.741597 7.274298 13 C -0.000037 0.036745 -0.000117 -1.856456 1.195903 -0.236396 14 C 0.000788 -0.061199 0.000322 1.333860 -2.187396 1.065776 15 C 0.004963 0.130665 -0.002212 -2.877477 -6.133568 -1.725814 16 H 0.000019 0.001269 -0.000002 -0.088271 0.030513 -0.010113 17 H -0.000000 -0.000006 0.000000 0.022829 -0.004473 0.011781 18 H 0.000000 0.000002 -0.000000 0.003151 0.002508 -0.049838 19 H -0.000000 -0.000120 0.000000 0.025110 -0.055750 0.437619 20 H 0.000002 0.002475 -0.000001 -0.122607 0.527816 -0.093448 21 C 0.020643 3.113514 -0.027423 -0.277125 0.091792 -0.039015 22 H -0.000016 -0.026233 0.000146 0.004403 -0.005466 0.000462 23 C -0.015280 -4.054346 0.011806 0.286626 -0.066027 0.014859 24 H 0.000070 0.044526 -0.004349 -0.001151 0.000681 -0.000036 25 O -0.003971 -0.071997 -0.003947 0.001689 -0.002794 -0.000115 26 C 0.018333 3.567237 -0.013282 -0.042352 0.020688 0.012343 27 C -0.031467 -2.703067 0.019973 0.228986 -0.009029 0.005639 28 H 0.000098 0.033419 -0.000027 -0.012025 -0.003460 0.000041 29 H -0.003978 -0.036481 0.000108 -0.000378 0.000132 -0.000016 13 14 15 16 17 18 1 C 0.006209 -0.033812 -0.036878 0.003372 0.000329 -0.000100 2 O 0.001584 0.004836 -0.047543 0.000083 -0.000008 0.000011 3 N 0.028827 -0.207386 -0.295920 0.003590 0.000583 0.000614 4 C 0.071490 -0.252503 0.763248 0.029868 0.000593 0.000095 5 O 0.003063 0.009709 0.015782 -0.014730 0.000082 0.000012 6 C -0.001259 -0.052780 -0.231439 -0.002065 -0.000040 -0.000024 7 H -0.000037 0.000788 0.004963 0.000019 -0.000000 0.000000 8 C 0.036745 -0.061199 0.130665 0.001269 -0.000006 0.000002 9 H -0.000117 0.000322 -0.002212 -0.000002 0.000000 -0.000000 10 C -1.856456 1.333860 -2.877477 -0.088271 0.022829 0.003151 11 C 1.195903 -2.187396 -6.133568 0.030513 -0.004473 0.002508 12 C -0.236396 1.065776 -1.725814 -0.010113 0.011781 -0.049838 13 C 5.843981 -0.362113 0.951806 0.019771 -0.062731 0.447705 14 C -0.362113 8.731118 -1.842209 -0.077283 0.427170 -0.053564 15 C 0.951806 -1.842209 16.443789 0.465641 -0.038351 0.008603 16 H 0.019771 -0.077283 0.465641 0.522376 -0.005448 -0.000236 17 H -0.062731 0.427170 -0.038351 -0.005448 0.553172 -0.005085 18 H 0.447705 -0.053564 0.008603 -0.000236 -0.005085 0.551271 19 H -0.063395 0.010340 0.001763 0.000064 -0.000242 -0.005122 20 H 0.025829 -0.014036 0.022789 -0.000204 0.000057 -0.000216 21 C 0.021366 -0.084627 0.106271 -0.004313 0.000077 0.000020 22 H -0.000287 0.002608 0.002685 -0.000007 0.000000 -0.000000 23 C -0.012132 0.043326 -0.097178 0.000973 -0.000001 -0.000005 24 H 0.000036 -0.000241 -0.000305 0.000001 -0.000000 0.000000 25 O 0.000000 -0.000754 0.000788 0.000027 -0.000000 0.000000 26 C 0.004894 0.037507 0.040169 -0.004072 -0.000002 0.000003 27 C -0.015873 -0.007961 -0.141388 0.008005 -0.000060 -0.000015 28 H 0.000146 0.001408 0.010888 -0.000036 0.000002 0.000000 29 H -0.000004 -0.000318 -0.000512 0.000006 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000944 0.019140 -1.306884 -0.007306 1.303094 -0.031367 2 O 0.000021 -0.009518 0.029108 0.000835 -0.085877 0.000789 3 N 0.000897 0.008376 -0.015805 0.000698 0.017158 -0.000380 4 C 0.000458 -0.001041 0.575898 -0.005914 -0.682124 0.005967 5 O -0.000012 0.000221 0.012428 -0.000112 0.005043 0.000009 6 C 0.000088 0.002208 -2.306653 0.024233 3.153258 -0.026822 7 H -0.000000 0.000002 0.020643 -0.000016 -0.015280 0.000070 8 C -0.000120 0.002475 3.113514 -0.026233 -4.054346 0.044526 9 H 0.000000 -0.000001 -0.027423 0.000146 0.011806 -0.004349 10 C 0.025110 -0.122607 -0.277125 0.004403 0.286626 -0.001151 11 C -0.055750 0.527816 0.091792 -0.005466 -0.066027 0.000681 12 C 0.437619 -0.093448 -0.039015 0.000462 0.014859 -0.000036 13 C -0.063395 0.025829 0.021366 -0.000287 -0.012132 0.000036 14 C 0.010340 -0.014036 -0.084627 0.002608 0.043326 -0.000241 15 C 0.001763 0.022789 0.106271 0.002685 -0.097178 -0.000305 16 H 0.000064 -0.000204 -0.004313 -0.000007 0.000973 0.000001 17 H -0.000242 0.000057 0.000077 0.000000 -0.000001 -0.000000 18 H -0.005122 -0.000216 0.000020 -0.000000 -0.000005 0.000000 19 H 0.551054 -0.005505 0.000008 -0.000000 -0.000015 0.000000 20 H -0.005505 0.508614 0.001224 0.000003 -0.000876 -0.000001 21 C 0.000008 0.001224 9.578855 0.389681 -3.783348 0.036578 22 H -0.000000 0.000003 0.389681 0.480211 0.012834 -0.003233 23 C -0.000015 -0.000876 -3.783348 0.012834 9.929268 0.364224 24 H 0.000000 -0.000001 0.036578 -0.003233 0.364224 0.490035 25 O -0.000000 -0.000010 -0.025012 0.002715 0.201780 -0.050724 26 C -0.000007 0.000529 2.886422 -0.029929 -3.463891 0.050370 27 C 0.000016 -0.000643 -2.971532 0.013446 2.930011 -0.034777 28 H -0.000000 0.000002 0.009040 -0.003472 -0.035619 0.000141 29 H 0.000000 -0.000000 -0.035512 0.000116 0.053818 -0.000363 25 26 27 28 29 1 C -0.034971 -1.034751 0.843994 -0.010459 0.009261 2 O 0.000503 0.018836 -0.008836 -0.000030 -0.000007 3 N -0.022574 0.157823 -0.132549 0.002995 -0.001357 4 C 0.016186 0.819865 -0.790896 -0.006703 -0.015436 5 O 0.000558 -0.058749 -0.007623 0.000309 0.000457 6 C -0.069715 -3.735324 2.735049 -0.025531 0.034263 7 H -0.003971 0.018333 -0.031467 0.000098 -0.003978 8 C -0.071997 3.567237 -2.703067 0.033419 -0.036481 9 H -0.003947 -0.013282 0.019973 -0.000027 0.000108 10 C 0.001689 -0.042352 0.228986 -0.012025 -0.000378 11 C -0.002794 0.020688 -0.009029 -0.003460 0.000132 12 C -0.000115 0.012343 0.005639 0.000041 -0.000016 13 C 0.000000 0.004894 -0.015873 0.000146 -0.000004 14 C -0.000754 0.037507 -0.007961 0.001408 -0.000318 15 C 0.000788 0.040169 -0.141388 0.010888 -0.000512 16 H 0.000027 -0.004072 0.008005 -0.000036 0.000006 17 H -0.000000 -0.000002 -0.000060 0.000002 0.000000 18 H 0.000000 0.000003 -0.000015 0.000000 -0.000000 19 H -0.000000 -0.000007 0.000016 -0.000000 0.000000 20 H -0.000010 0.000529 -0.000643 0.000002 -0.000000 21 C -0.025012 2.886422 -2.971532 0.009040 -0.035512 22 H 0.002715 -0.029929 0.013446 -0.003472 0.000116 23 C 0.201780 -3.463891 2.930011 -0.035619 0.053818 24 H -0.050724 0.050370 -0.034777 0.000141 -0.000363 25 O 8.213486 0.147397 0.048161 0.002192 -0.048508 26 C 0.147397 10.382094 -4.062133 0.013990 0.352160 27 C 0.048161 -4.062133 9.713742 0.395078 0.043314 28 H 0.002192 0.013990 0.395078 0.485373 -0.003099 29 H -0.048508 0.352160 0.043314 -0.003099 0.490756 Mulliken charges: 1 1 C 0.452648 2 O -0.526940 3 N -0.004437 4 C 0.414941 5 O -0.516158 6 C -0.196312 7 H 0.137278 8 C -0.148289 9 H 0.137089 10 C 0.112654 11 C -0.250707 12 C -0.318335 13 C -0.048558 14 C -0.430587 15 C 0.500944 16 H 0.121200 17 H 0.099774 18 H 0.100209 19 H 0.101784 20 H 0.128821 21 C 0.004326 22 H 0.146897 23 C -0.031358 24 H 0.160320 25 O -0.300389 26 C -0.086170 27 C -0.067567 28 H 0.145341 29 H 0.161576 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.452648 2 O -0.526940 3 N -0.004437 4 C 0.414941 5 O -0.516158 6 C -0.059033 8 C -0.011200 10 C 0.112654 11 C -0.121886 12 C -0.216551 13 C 0.051651 14 C -0.330813 15 C 0.622144 21 C 0.151223 23 C 0.128963 25 O -0.300389 26 C 0.075406 27 C 0.077774 Electronic spatial extent (au): = 4091.1880 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.3727 Y= -0.5009 Z= 1.5360 Tot= 2.8705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.3495 YY= -108.5546 ZZ= -105.1068 XY= -0.0177 XZ= -3.6691 YZ= -7.9964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9875 YY= -6.2177 ZZ= -2.7699 XY= -0.0177 XZ= -3.6691 YZ= -7.9964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.9430 YYY= -16.3527 ZZZ= -1.8432 XYY= 19.2022 XXY= 8.9619 XXZ= -1.6116 XZZ= 21.1211 YZZ= 11.9899 YYZ= 10.4984 XYZ= 18.0980 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3859.4214 YYYY= -995.3738 ZZZZ= -629.4647 XXXY= -14.7708 XXXZ= -100.7687 YYYX= -0.1052 YYYZ= -40.4010 ZZZX= -8.0770 ZZZY= 6.2935 XXYY= -712.8980 XXZZ= -800.9989 YYZZ= -269.1815 XXYZ= -1.5457 YYXZ= -5.5817 ZZXY= 13.2144 N-N= 1.293946376125D+03 E-N=-4.496862725304D+03 KE= 8.147661039754D+02 Calling FoFJK, ICntrl= 10002127 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 0.000439811 0.002373732 -0.009395276 2 8 0.000484492 0.000307444 0.010968465 3 7 0.001779263 0.001459862 0.000569572 4 6 -0.005445759 0.003448044 0.007206953 5 8 0.007497906 -0.000992262 -0.007992312 6 6 -0.000207799 0.000798544 0.005477050 7 1 -0.001856025 0.000069677 -0.002446868 8 6 0.003423803 0.000024329 -0.004305366 9 1 -0.002927567 0.000237465 0.000655408 10 6 -0.005960197 0.000170561 -0.001940715 11 6 -0.003416537 -0.001575099 0.000964482 12 6 0.000572808 -0.001270586 0.002198835 13 6 0.003028403 0.000204312 0.001026547 14 6 0.001884233 0.001364424 -0.001340461 15 6 -0.002382681 0.001435488 -0.002985944 16 1 -0.001206668 0.001332154 -0.001877864 17 1 0.000863253 0.000848904 -0.000738107 18 1 0.001312326 0.000062424 0.000458271 19 1 0.000280060 -0.000778069 0.001136829 20 1 -0.001716978 -0.001434027 0.000724974 21 6 -0.003240809 -0.003856727 0.009411255 22 1 0.001338852 0.000435106 0.001893601 23 6 0.001594239 0.002564282 0.000206379 24 1 -0.001850649 -0.000240949 0.001428760 25 8 -0.000940505 -0.004382952 0.000098836 26 6 0.001685992 0.002236952 0.000404591 27 6 0.003312195 -0.004847926 -0.008877089 28 1 0.002246928 0.000360788 -0.000672487 29 1 -0.000592389 -0.000355893 -0.002258319 ------------------------------------------------------------------- Cartesian Forces: Max 0.010968465 RMS 0.003242452 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010987315 RMS 0.002150636 Search for a saddle point. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00874 0.01117 0.01153 0.01275 0.01355 Eigenvalues --- 0.01467 0.01916 0.02025 0.02168 0.02174 Eigenvalues --- 0.02191 0.02198 0.02211 0.02211 0.02217 Eigenvalues --- 0.02220 0.02223 0.02718 0.03389 0.03699 Eigenvalues --- 0.04068 0.04241 0.04490 0.04993 0.05422 Eigenvalues --- 0.06680 0.07083 0.07234 0.07655 0.08535 Eigenvalues --- 0.09092 0.09385 0.12917 0.14767 0.14898 Eigenvalues --- 0.15647 0.15822 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16536 0.21503 0.22000 Eigenvalues --- 0.22000 0.23485 0.24970 0.24998 0.25000 Eigenvalues --- 0.25000 0.30485 0.31809 0.34219 0.34789 Eigenvalues --- 0.35587 0.35590 0.35599 0.35919 0.35975 Eigenvalues --- 0.35992 0.35999 0.36141 0.36143 0.36182 Eigenvalues --- 0.36195 0.38481 0.41115 0.41650 0.42198 Eigenvalues --- 0.42608 0.42705 0.43502 0.44764 0.46686 Eigenvalues --- 0.46879 0.47240 0.47432 0.49234 1.00469 Eigenvalues --- 1.00754 Eigenvectors required to have negative eigenvalues: D50 D39 D49 D38 D44 1 -0.20166 -0.20108 -0.20093 -0.20040 -0.19447 D51 D43 D36 D47 D37 1 -0.19383 -0.19373 -0.19360 -0.19337 -0.19324 RFO step: Lambda0=8.739857895D-03 Lambda=-4.00308545D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10229373 RMS(Int)= 0.00267318 Iteration 2 RMS(Cart)= 0.00432590 RMS(Int)= 0.00018747 Iteration 3 RMS(Cart)= 0.00000766 RMS(Int)= 0.00018739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018739 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28452 0.01097 0.00000 0.01087 0.01087 2.29539 R2 2.67129 -0.00103 0.00000 -0.00343 -0.00336 2.66793 R3 2.81119 -0.00088 0.00000 -0.00139 -0.00132 2.80987 R4 2.67548 -0.00109 0.00000 -0.00408 -0.00412 2.67137 R5 2.69371 -0.00712 0.00000 -0.01694 -0.01694 2.67677 R6 2.28338 0.01099 0.00000 0.01086 0.01086 2.29425 R7 2.80918 -0.00090 0.00000 -0.00253 -0.00261 2.80656 R8 2.04083 0.00265 0.00000 0.00728 0.00728 2.04811 R9 2.66117 -0.00225 0.00000 -0.00136 -0.00127 2.65991 R10 3.99356 -0.00441 0.00000 -0.05958 -0.05949 3.93408 R11 2.04120 0.00259 0.00000 0.00711 0.00711 2.04831 R12 3.96195 -0.00422 0.00000 -0.05030 -0.05033 3.91162 R13 2.63526 0.00285 0.00000 0.00593 0.00593 2.64120 R14 2.63555 0.00287 0.00000 0.00598 0.00599 2.64153 R15 2.62624 0.00418 0.00000 0.00875 0.00875 2.63499 R16 2.04095 0.00231 0.00000 0.00635 0.00635 2.04730 R17 2.62770 0.00505 0.00000 0.01075 0.01074 2.63845 R18 2.04727 0.00140 0.00000 0.00390 0.00390 2.05117 R19 2.62853 0.00493 0.00000 0.01051 0.01051 2.63904 R20 2.04713 0.00139 0.00000 0.00387 0.00387 2.05100 R21 2.62488 0.00424 0.00000 0.00885 0.00885 2.63373 R22 2.04733 0.00141 0.00000 0.00393 0.00393 2.05126 R23 2.04208 0.00254 0.00000 0.00699 0.00699 2.04907 R24 2.03797 0.00230 0.00000 0.00628 0.00628 2.04425 R25 2.68496 -0.00108 0.00000 -0.00348 -0.00353 2.68143 R26 2.58775 0.00953 0.00000 0.02095 0.02099 2.60874 R27 2.03862 0.00232 0.00000 0.00635 0.00635 2.04498 R28 2.59490 0.00263 0.00000 0.00313 0.00321 2.59811 R29 2.59145 0.00282 0.00000 0.00081 0.00048 2.59192 R30 2.68366 -0.00103 0.00000 0.00016 0.00023 2.68388 R31 2.03858 0.00233 0.00000 0.00638 0.00638 2.04497 R32 2.03777 0.00232 0.00000 0.00633 0.00633 2.04410 A1 2.18936 0.00060 0.00000 0.00136 0.00109 2.19045 A2 2.23116 0.00170 0.00000 0.00569 0.00541 2.23656 A3 1.86263 -0.00230 0.00000 -0.00742 -0.00779 1.85484 A4 1.92686 0.00258 0.00000 0.00788 0.00770 1.93456 A5 2.18123 -0.00083 0.00000 -0.00203 -0.00195 2.17928 A6 2.17439 -0.00173 0.00000 -0.00556 -0.00549 2.16890 A7 2.18493 0.00044 0.00000 0.00201 0.00151 2.18644 A8 1.86223 -0.00222 0.00000 -0.00934 -0.01027 1.85196 A9 2.23603 0.00178 0.00000 0.00730 0.00678 2.24280 A10 2.05866 0.00127 0.00000 0.01262 0.01242 2.07108 A11 1.88371 0.00088 0.00000 0.00274 0.00259 1.88630 A12 1.87995 -0.00410 0.00000 -0.04378 -0.04377 1.83618 A13 2.17487 -0.00106 0.00000 0.00239 0.00229 2.17717 A14 1.64689 0.00059 0.00000 0.00552 0.00589 1.65278 A15 1.74292 0.00127 0.00000 0.00529 0.00486 1.74778 A16 1.88342 0.00098 0.00000 0.00040 0.00007 1.88349 A17 2.05760 0.00120 0.00000 0.01180 0.01137 2.06897 A18 1.87395 -0.00406 0.00000 -0.03361 -0.03322 1.84073 A19 2.17266 -0.00106 0.00000 0.01061 0.01069 2.18335 A20 1.75345 0.00113 0.00000 0.00255 0.00201 1.75546 A21 1.64779 0.00067 0.00000 -0.00786 -0.00780 1.63999 A22 2.09663 -0.00059 0.00000 -0.00215 -0.00215 2.09448 A23 2.09223 -0.00217 0.00000 -0.00836 -0.00837 2.08386 A24 2.09431 0.00275 0.00000 0.01052 0.01052 2.10484 A25 2.08887 -0.00137 0.00000 -0.00616 -0.00616 2.08270 A26 2.09224 0.00035 0.00000 0.00109 0.00108 2.09333 A27 2.10198 0.00102 0.00000 0.00513 0.00513 2.10710 A28 2.10359 -0.00011 0.00000 0.00004 0.00004 2.10363 A29 2.08267 -0.00005 0.00000 -0.00065 -0.00065 2.08202 A30 2.09691 0.00016 0.00000 0.00061 0.00061 2.09752 A31 2.08673 0.00020 0.00000 0.00173 0.00173 2.08846 A32 2.09843 -0.00010 0.00000 -0.00085 -0.00085 2.09758 A33 2.09802 -0.00010 0.00000 -0.00088 -0.00087 2.09715 A34 2.10145 -0.00022 0.00000 -0.00047 -0.00047 2.10098 A35 2.09736 0.00022 0.00000 0.00089 0.00089 2.09825 A36 2.08437 0.00000 0.00000 -0.00042 -0.00042 2.08395 A37 2.09136 -0.00126 0.00000 -0.00567 -0.00567 2.08569 A38 2.09272 0.00013 0.00000 -0.00020 -0.00020 2.09252 A39 2.09891 0.00113 0.00000 0.00594 0.00593 2.10485 A40 2.18840 0.00031 0.00000 0.00159 0.00167 2.19007 A41 2.23627 0.00036 0.00000 0.00149 0.00150 2.23777 A42 1.84891 -0.00065 0.00000 -0.00559 -0.00587 1.84304 A43 1.76443 -0.00490 0.00000 -0.04396 -0.04412 1.72031 A44 1.84717 0.00208 0.00000 0.00738 0.00771 1.85488 A45 1.57807 0.00002 0.00000 0.00163 0.00164 1.57971 A46 2.22865 0.00066 0.00000 0.01074 0.01045 2.23910 A47 1.88648 0.00122 0.00000 0.01339 0.01326 1.89974 A48 2.01693 -0.00023 0.00000 -0.00299 -0.00331 2.01362 A49 1.80150 0.00085 0.00000 0.00405 0.00375 1.80525 A50 1.57241 0.00000 0.00000 -0.01251 -0.01267 1.55974 A51 1.75993 -0.00489 0.00000 -0.03001 -0.03002 1.72991 A52 1.84671 0.00212 0.00000 0.00374 0.00395 1.85066 A53 1.88739 0.00113 0.00000 0.01166 0.01117 1.89856 A54 2.01841 -0.00019 0.00000 0.00553 0.00549 2.02390 A55 2.23186 0.00065 0.00000 0.00497 0.00465 2.23651 A56 1.85021 -0.00063 0.00000 0.00154 0.00142 1.85163 A57 2.23604 0.00035 0.00000 -0.00026 -0.00024 2.23580 A58 2.18837 0.00030 0.00000 -0.00017 -0.00013 2.18823 D1 3.04873 0.00017 0.00000 0.00397 0.00391 3.05264 D2 -0.05410 -0.00004 0.00000 -0.00395 -0.00402 -0.05812 D3 -0.10148 -0.00074 0.00000 -0.03922 -0.03921 -0.14068 D4 3.07888 -0.00096 0.00000 -0.04714 -0.04714 3.03175 D5 -3.08983 -0.00059 0.00000 -0.04271 -0.04298 -3.13281 D6 -0.51375 0.00066 0.00000 -0.00574 -0.00565 -0.51940 D7 1.31670 -0.00052 0.00000 -0.03107 -0.03100 1.28569 D8 0.06065 0.00036 0.00000 0.00187 0.00169 0.06233 D9 2.63672 0.00161 0.00000 0.03884 0.03901 2.67574 D10 -1.81601 0.00043 0.00000 0.01351 0.01366 -1.80235 D11 -3.04026 -0.00008 0.00000 -0.00369 -0.00354 -3.04380 D12 0.10168 0.00073 0.00000 0.05914 0.05905 0.16073 D13 0.06275 0.00016 0.00000 0.00429 0.00443 0.06717 D14 -3.07850 0.00097 0.00000 0.06713 0.06701 -3.01149 D15 0.71960 0.00037 0.00000 0.01659 0.01657 0.73617 D16 -2.42657 0.00042 0.00000 0.01833 0.01829 -2.40828 D17 -2.37785 0.00003 0.00000 0.00727 0.00731 -2.37055 D18 0.75916 0.00008 0.00000 0.00900 0.00903 0.76819 D19 -2.64317 -0.00157 0.00000 -0.08327 -0.08327 -2.72643 D20 -0.06107 -0.00033 0.00000 -0.05631 -0.05607 -0.11714 D21 1.80638 -0.00029 0.00000 -0.06820 -0.06825 1.73812 D22 0.49879 -0.00072 0.00000 -0.01800 -0.01798 0.48081 D23 3.08088 0.00052 0.00000 0.00897 0.00923 3.09011 D24 -1.33486 0.00056 0.00000 -0.00293 -0.00296 -1.33782 D25 0.00032 -0.00002 0.00000 0.03324 0.03337 0.03369 D26 -2.52920 -0.00236 0.00000 -0.00693 -0.00697 -2.53617 D27 1.95956 -0.00369 0.00000 -0.00259 -0.00231 1.95725 D28 2.53583 0.00232 0.00000 0.06657 0.06672 2.60255 D29 0.00631 -0.00002 0.00000 0.02641 0.02639 0.03269 D30 -1.78812 -0.00134 0.00000 0.03075 0.03104 -1.75707 D31 -1.96117 0.00367 0.00000 0.07825 0.07857 -1.88260 D32 1.79250 0.00133 0.00000 0.03808 0.03823 1.83073 D33 -0.00192 0.00000 0.00000 0.04242 0.04289 0.04096 D34 -2.61124 0.00058 0.00000 -0.03401 -0.03390 -2.64514 D35 -0.71757 0.00141 0.00000 -0.02661 -0.02651 -0.74408 D36 1.63406 0.00047 0.00000 -0.03637 -0.03619 1.59787 D37 1.55681 0.00011 0.00000 -0.03768 -0.03769 1.51913 D38 -2.83270 0.00094 0.00000 -0.03028 -0.03029 -2.86299 D39 -0.48107 0.00000 0.00000 -0.04004 -0.03997 -0.52104 D40 -0.64684 0.00076 0.00000 -0.04284 -0.04282 -0.68966 D41 1.24683 0.00160 0.00000 -0.03544 -0.03543 1.21141 D42 -2.68472 0.00066 0.00000 -0.04520 -0.04511 -2.72983 D43 0.72215 -0.00140 0.00000 -0.06636 -0.06634 0.65581 D44 -1.62861 -0.00043 0.00000 -0.05707 -0.05729 -1.68590 D45 2.61637 -0.00051 0.00000 -0.05557 -0.05553 2.56084 D46 -1.24437 -0.00160 0.00000 -0.05675 -0.05651 -1.30088 D47 2.68805 -0.00064 0.00000 -0.04745 -0.04745 2.64059 D48 0.64984 -0.00072 0.00000 -0.04596 -0.04569 0.60415 D49 2.83483 -0.00095 0.00000 -0.06616 -0.06588 2.76895 D50 0.48406 0.00001 0.00000 -0.05686 -0.05683 0.42723 D51 -1.55414 -0.00007 0.00000 -0.05537 -0.05507 -1.60921 D52 -3.13774 0.00005 0.00000 0.00191 0.00191 -3.13583 D53 -0.01122 0.00015 0.00000 0.00604 0.00605 -0.00517 D54 0.00843 0.00001 0.00000 0.00022 0.00022 0.00865 D55 3.13496 0.00012 0.00000 0.00436 0.00435 3.13931 D56 -3.13679 -0.00001 0.00000 -0.00041 -0.00041 -3.13719 D57 -0.01661 0.00010 0.00000 0.00361 0.00361 -0.01301 D58 0.00023 0.00003 0.00000 0.00129 0.00129 0.00153 D59 3.12041 0.00014 0.00000 0.00531 0.00531 3.12571 D60 -0.00984 -0.00003 0.00000 -0.00122 -0.00122 -0.01106 D61 3.13635 0.00002 0.00000 0.00088 0.00089 3.13724 D62 -3.13629 -0.00013 0.00000 -0.00534 -0.00535 3.14155 D63 0.00991 -0.00008 0.00000 -0.00324 -0.00324 0.00667 D64 0.00254 0.00002 0.00000 0.00076 0.00076 0.00329 D65 -3.13639 0.00002 0.00000 0.00064 0.00064 -3.13575 D66 3.13949 -0.00003 0.00000 -0.00137 -0.00137 3.13812 D67 0.00056 -0.00004 0.00000 -0.00148 -0.00148 -0.00092 D68 0.00624 0.00002 0.00000 0.00081 0.00081 0.00705 D69 -3.13595 -0.00005 0.00000 -0.00197 -0.00197 -3.13792 D70 -3.13802 0.00003 0.00000 0.00092 0.00093 -3.13709 D71 0.00298 -0.00005 0.00000 -0.00185 -0.00185 0.00112 D72 -0.00761 -0.00005 0.00000 -0.00182 -0.00181 -0.00943 D73 -3.12771 -0.00015 0.00000 -0.00577 -0.00578 -3.13349 D74 3.13458 0.00002 0.00000 0.00094 0.00094 3.13552 D75 0.01448 -0.00007 0.00000 -0.00301 -0.00302 0.01146 D76 -1.67382 0.00040 0.00000 0.01614 0.01578 -1.65803 D77 0.42394 -0.00111 0.00000 -0.01032 -0.01046 0.41348 D78 2.96667 0.00179 0.00000 0.02646 0.02670 2.99338 D79 1.32907 0.00057 0.00000 -0.00180 -0.00232 1.32675 D80 -2.85636 -0.00094 0.00000 -0.02826 -0.02856 -2.88492 D81 -0.31363 0.00195 0.00000 0.00852 0.00860 -0.30502 D82 2.99878 0.00016 0.00000 0.00057 0.00036 2.99914 D83 -0.00700 -0.00002 0.00000 -0.00817 -0.00821 -0.01521 D84 0.00099 -0.00000 0.00000 0.01918 0.01913 0.02012 D85 -3.00480 -0.00018 0.00000 0.01045 0.01057 -2.99424 D86 -1.27985 0.00218 0.00000 0.01171 0.01203 -1.26783 D87 0.49721 -0.00290 0.00000 -0.03309 -0.03310 0.46411 D88 3.12159 -0.00013 0.00000 0.00311 0.00311 3.12470 D89 1.27379 -0.00216 0.00000 0.01173 0.01151 1.28530 D90 -0.49671 0.00292 0.00000 0.04678 0.04686 -0.44984 D91 -3.13080 0.00019 0.00000 0.01046 0.01035 -3.12045 D92 -1.32281 -0.00056 0.00000 -0.02002 -0.01955 -1.34235 D93 1.68776 -0.00038 0.00000 -0.01161 -0.01130 1.67646 D94 0.31248 -0.00198 0.00000 -0.04120 -0.04128 0.27120 D95 -2.96014 -0.00180 0.00000 -0.03278 -0.03303 -2.99317 D96 2.86565 0.00089 0.00000 0.00157 0.00176 2.86741 D97 -0.40697 0.00107 0.00000 0.00999 0.01000 -0.39696 Item Value Threshold Converged? Maximum Force 0.010987 0.000450 NO RMS Force 0.002151 0.000300 NO Maximum Displacement 0.442960 0.001800 NO RMS Displacement 0.102537 0.001200 NO Predicted change in Energy=-1.848288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047161 -0.022600 -0.013751 2 8 0 -0.043575 0.017590 1.200247 3 7 0 1.099609 -0.032563 -0.837170 4 6 0 0.742631 -0.200260 -2.194662 5 8 0 1.524232 -0.342353 -3.112734 6 6 0 -0.736246 -0.075552 -2.250309 7 1 0 -1.266350 -0.538441 -3.074548 8 6 0 -1.217891 0.003335 -0.930073 9 1 0 -2.156456 -0.413348 -0.583153 10 6 0 2.432833 0.070502 -0.369923 11 6 0 2.830626 -0.634567 0.769417 12 6 0 4.144637 -0.517422 1.221017 13 6 0 5.060680 0.284472 0.537479 14 6 0 4.654927 0.977171 -0.605237 15 6 0 3.341211 0.878334 -1.060004 16 1 0 3.024225 1.408656 -1.951084 17 1 0 5.360440 1.600465 -1.145623 18 1 0 6.083528 0.367313 0.890864 19 1 0 4.451788 -1.062063 2.108252 20 1 0 2.117177 -1.255914 1.297279 21 6 0 -0.652962 2.619261 -0.825804 22 1 0 -0.166394 2.952692 0.081006 23 6 0 -1.905296 1.955435 -0.892282 24 1 0 -2.715114 1.977992 -0.174825 25 8 0 -2.287647 1.859287 -2.209402 26 6 0 -1.096256 1.872946 -2.888852 27 6 0 -0.128235 2.550478 -2.100821 28 1 0 0.863413 2.829814 -2.430468 29 1 0 -1.165645 1.825925 -3.967751 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.214668 0.000000 3 N 1.411807 2.336762 0.000000 4 C 2.326308 3.491559 1.413626 0.000000 5 O 3.489301 4.603193 2.335480 1.214062 0.000000 6 C 2.340905 3.520626 2.317148 1.485169 2.434075 7 H 3.334815 4.480873 3.295380 2.219137 2.797724 8 C 1.486919 2.432588 2.319639 2.341855 3.521754 9 H 2.219466 2.798301 3.288081 3.323714 4.466686 10 C 2.507169 2.932717 1.416485 2.501952 2.918736 11 C 3.044588 2.978583 2.437202 3.651590 4.106477 12 C 4.397803 4.222297 3.707212 4.831262 5.067402 13 C 5.146667 5.154018 4.204789 5.132748 5.120881 14 C 4.843452 5.124108 3.703193 4.383910 4.222550 15 C 3.658879 4.160095 2.429850 3.033716 3.000866 16 H 3.903226 4.612738 2.649918 2.802430 2.581752 17 H 5.758266 6.100162 4.573468 5.066285 4.728695 18 H 6.209325 6.144869 5.290128 6.194174 6.108977 19 H 5.081724 4.711519 4.579573 5.745921 6.028869 20 H 2.814999 2.509995 2.662312 3.898388 4.542510 21 C 2.829462 3.353345 3.178648 3.430911 4.329132 22 H 2.979188 3.143662 3.370098 3.993257 4.890350 23 C 2.852561 3.405866 3.603419 3.654413 4.687420 24 H 3.338606 3.587634 4.362699 4.558566 5.655738 25 O 3.658164 4.478104 4.115291 3.663951 4.493735 26 C 3.599987 4.612073 3.558397 2.856850 3.438697 27 C 3.314086 4.161699 3.126742 2.886827 3.481823 28 H 3.847848 4.681166 3.284446 3.041634 3.311316 29 H 4.505793 5.589035 4.287877 3.300119 3.559203 6 7 8 9 10 6 C 0.000000 7 H 1.083811 0.000000 8 C 1.407562 2.212384 0.000000 9 H 2.215968 2.648582 1.083919 0.000000 10 C 3.687851 4.622744 3.694058 4.619648 0.000000 11 C 4.706785 5.618765 4.436855 5.171980 1.397662 12 C 6.005695 6.908770 5.801300 6.555123 2.409775 13 C 6.442494 7.331795 6.453929 7.336880 2.788322 14 C 5.734041 6.592123 5.961867 6.951903 2.411456 15 C 4.353434 5.224487 4.644128 5.667466 1.397840 16 H 4.053832 4.843799 4.583988 5.659540 2.154176 17 H 6.418640 7.225650 6.772867 7.802278 3.393137 18 H 7.521464 8.400333 7.533858 8.407110 3.873662 19 H 6.847332 7.735160 6.520104 7.164732 3.391199 20 H 4.703261 5.574576 4.203508 4.744458 2.153737 21 C 3.049289 3.924815 2.678262 3.393536 4.028167 22 H 3.863939 4.832746 3.290386 3.966318 3.907216 23 C 2.708473 3.374901 2.069940 2.402035 4.758697 24 H 3.527123 4.103626 2.590627 2.489445 5.493445 25 O 2.480347 2.746020 2.495120 2.797636 5.372743 26 C 2.081824 2.424500 2.710546 3.415760 4.695560 27 C 2.699640 3.432910 3.007647 3.898879 3.962998 28 H 3.321523 4.036814 3.817329 4.801070 3.784537 29 H 2.597999 2.529462 3.542887 4.177505 5.382836 11 12 13 14 15 11 C 0.000000 12 C 1.394378 0.000000 13 C 2.423131 1.396206 0.000000 14 C 2.795611 2.414416 1.396519 0.000000 15 C 2.428240 2.792254 2.420990 1.393710 0.000000 16 H 3.407840 3.876510 3.406447 2.157932 1.084319 17 H 3.881070 3.400677 2.157435 1.085478 2.146180 18 H 3.405860 2.156631 1.085340 2.156652 3.404017 19 H 2.145553 1.085431 2.156671 3.400405 3.877675 20 H 1.083384 2.159116 3.407975 3.878970 3.407354 21 C 5.026680 6.086478 6.321035 5.560467 4.363381 22 H 4.724878 5.650337 5.886431 5.255354 4.231803 23 C 5.647860 6.868970 7.304872 6.638970 5.358556 24 H 6.202604 7.431800 7.989891 7.450127 6.218671 25 O 6.425683 7.667516 8.001456 7.179889 5.828159 26 C 5.923763 7.076146 7.222939 6.252473 4.901536 27 C 5.209380 6.221258 6.246618 5.252685 3.989539 28 H 5.109905 5.941697 5.736246 4.597752 3.438885 29 H 6.668206 7.785479 7.838386 6.775392 5.446529 16 17 18 19 20 16 H 0.000000 17 H 2.478600 0.000000 18 H 4.303534 2.488132 0.000000 19 H 4.961915 4.301442 2.487513 0.000000 20 H 4.298202 4.964416 4.304879 2.479045 0.000000 21 C 4.031566 6.107473 7.307429 6.944012 5.215183 22 H 4.085767 5.820570 6.811871 6.446363 4.940282 23 C 5.071510 7.278812 8.338049 7.649903 5.593499 24 H 6.034837 8.142453 9.008112 8.112882 5.998022 25 O 5.337207 7.726050 9.050647 8.520353 6.434576 26 C 4.251275 6.693431 8.252423 8.022850 6.135113 27 C 3.356215 5.651591 7.232039 7.193285 5.574727 28 H 2.630324 4.835842 6.659186 6.973027 5.671084 29 H 4.668626 7.113721 8.847836 8.764350 6.927856 21 22 23 24 25 21 C 0.000000 22 H 1.081771 0.000000 23 C 1.418952 2.228361 0.000000 24 H 2.255542 2.740705 1.082155 0.000000 25 O 2.272465 3.307751 1.374861 2.082385 0.000000 26 C 2.238228 3.294018 2.155840 3.161911 1.371587 27 C 1.380485 2.218919 2.229931 3.275537 2.269933 28 H 2.217808 2.717187 3.285773 4.315018 3.304538 29 H 3.280862 4.319784 3.165812 4.100032 2.086094 26 27 28 29 26 C 0.000000 27 C 1.420249 0.000000 28 H 2.228456 1.081694 0.000000 29 H 1.082149 2.255355 2.736441 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438434 1.386610 -0.407393 2 8 0 0.023058 2.433588 0.047272 3 7 0 -0.320211 0.208122 -0.577165 4 6 0 0.436617 -0.786460 -1.237738 5 8 0 0.012103 -1.863905 -1.602220 6 6 0 1.828798 -0.272729 -1.298078 7 1 0 2.489514 -0.650912 -2.069491 8 6 0 1.826476 1.052070 -0.822543 9 1 0 2.462546 1.848046 -1.192297 10 6 0 -1.670174 0.049720 -0.178492 11 6 0 -2.590415 1.077465 -0.402890 12 6 0 -3.914225 0.909286 0.001502 13 6 0 -4.323798 -0.277312 0.612753 14 6 0 -3.398015 -1.301390 0.823600 15 6 0 -2.069136 -1.141129 0.435238 16 1 0 -1.348965 -1.936756 0.590411 17 1 0 -3.707299 -2.229011 1.294899 18 1 0 -5.356850 -0.404313 0.920386 19 1 0 -4.627437 1.709462 -0.169401 20 1 0 -2.269119 1.996823 -0.877516 21 6 0 1.882470 0.195781 1.714526 22 1 0 1.202686 0.699190 2.388842 23 6 0 2.889982 0.825521 0.938786 24 1 0 3.382106 1.772142 1.119842 25 8 0 3.672419 -0.143269 0.356135 26 6 0 2.828714 -1.220609 0.262588 27 6 0 1.832281 -1.109711 1.268535 28 1 0 1.110177 -1.874257 1.521710 29 1 0 3.255412 -2.121259 -0.159083 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9572926 0.3158742 0.2918731 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1305.3730548696 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.24D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.84D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999896 0.011371 0.007583 0.004510 Ang= 1.65 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= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.731245121 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.20627238D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20420216643 words. Actual scratch disk usage= 16165760835 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1389781546D+00 E2= -0.3921807837D+00 alpha-beta T2 = 0.6890018351D+00 E2= -0.2082786095D+01 beta-beta T2 = 0.1389781546D+00 E2= -0.3921807837D+00 ANorm= 0.1402482850D+01 E2 = -0.2867147663D+01 EUMP2 = -0.81859839278400D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=6.23D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.12D-04 Max=1.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.69D-04 Max=6.39D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.56D-05 Max=2.23D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.72D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.43D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.76D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.41D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.98D-07 Max=1.18D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.69D-07 Max=3.29D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.83D-08 Max=1.75D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.66D-08 Max=5.15D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.05D-08 Max=2.66D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.37D-09 Max=6.16D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.31D-09 Max=4.80D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.30D-10 Max=1.28D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.20D-10 Max=5.75D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.87D-11 Max=2.25D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.57D-11 Max=7.68D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000643650 0.003533116 -0.003287443 2 8 0.000562529 -0.001046201 0.002457171 3 7 0.000097394 -0.002819061 0.000926740 4 6 -0.002586803 0.007989336 0.000717324 5 8 0.001552789 -0.002254272 -0.000967677 6 6 0.000503914 -0.005365614 0.000497437 7 1 -0.000178501 0.000142302 0.000219121 8 6 -0.000046743 -0.003805372 0.000311334 9 1 0.000089257 -0.000135385 -0.000651948 10 6 -0.000831314 -0.000283384 0.000125042 11 6 0.000373306 0.000059933 0.000151547 12 6 0.000083809 0.000201702 -0.000083716 13 6 -0.000362253 -0.000048467 -0.000118762 14 6 -0.000032934 0.000042877 0.000093257 15 6 0.000292273 0.000405176 0.000118974 16 1 0.000144243 -0.000381422 0.000189989 17 1 0.000099459 -0.000081984 0.000101818 18 1 -0.000078875 -0.000024230 -0.000054331 19 1 0.000133174 0.000104100 -0.000031509 20 1 -0.000005383 0.000062779 -0.000327927 21 6 -0.000057325 -0.000439280 -0.000844968 22 1 0.000278844 -0.000397114 -0.000285950 23 6 0.001096486 -0.000963004 -0.000299081 24 1 0.000203884 0.000353184 -0.000193616 25 8 -0.002606777 0.004894107 0.000233627 26 6 0.003999575 -0.002201958 0.002691923 27 6 -0.001333490 0.002325559 -0.002241669 28 1 -0.000307181 0.000169902 0.000249003 29 1 -0.000439707 -0.000037328 0.000304289 ------------------------------------------------------------------- Cartesian Forces: Max 0.007989336 RMS 0.001664004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002422937 RMS 0.000599677 Search for a saddle point. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00126 0.01149 0.01176 0.01353 0.01444 Eigenvalues --- 0.01739 0.01918 0.02020 0.02169 0.02181 Eigenvalues --- 0.02193 0.02202 0.02211 0.02211 0.02217 Eigenvalues --- 0.02220 0.02223 0.02759 0.03389 0.03639 Eigenvalues --- 0.04065 0.04225 0.04491 0.05167 0.05671 Eigenvalues --- 0.06678 0.07086 0.07650 0.07973 0.08539 Eigenvalues --- 0.08852 0.09395 0.12931 0.14841 0.14901 Eigenvalues --- 0.15645 0.15834 0.15995 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16553 0.21448 0.22000 Eigenvalues --- 0.22001 0.23500 0.24883 0.24947 0.24981 Eigenvalues --- 0.25000 0.30481 0.31798 0.34215 0.34787 Eigenvalues --- 0.35587 0.35591 0.35600 0.35925 0.35978 Eigenvalues --- 0.35994 0.36003 0.36142 0.36149 0.36185 Eigenvalues --- 0.36203 0.38493 0.41099 0.41647 0.42193 Eigenvalues --- 0.42615 0.42705 0.43492 0.44781 0.46686 Eigenvalues --- 0.46894 0.47240 0.47436 0.49240 1.00471 Eigenvalues --- 1.00749 Eigenvectors required to have negative eigenvalues: D50 D49 D44 D43 D51 1 -0.19954 -0.19908 -0.19531 -0.19485 -0.19310 D24 D45 D22 D39 D38 1 -0.18937 -0.18887 -0.18463 -0.18303 -0.18220 RFO step: Lambda0=1.258599074D-03 Lambda=-8.44183260D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03445692 RMS(Int)= 0.00045739 Iteration 2 RMS(Cart)= 0.00062126 RMS(Int)= 0.00009465 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29539 0.00242 0.00000 0.00127 0.00127 2.29666 R2 2.66793 -0.00089 0.00000 -0.00178 -0.00171 2.66622 R3 2.80987 -0.00060 0.00000 -0.00117 -0.00124 2.80863 R4 2.67137 0.00021 0.00000 -0.00004 0.00008 2.67144 R5 2.67677 -0.00011 0.00000 -0.00027 -0.00027 2.67650 R6 2.29425 0.00200 0.00000 0.00105 0.00105 2.29530 R7 2.80656 -0.00085 0.00000 -0.00067 -0.00067 2.80590 R8 2.04811 -0.00014 0.00000 -0.00013 -0.00013 2.04797 R9 2.65991 -0.00070 0.00000 -0.00035 -0.00053 2.65937 R10 3.93408 0.00130 0.00000 0.01040 0.01038 3.94446 R11 2.04831 -0.00023 0.00000 -0.00027 -0.00027 2.04804 R12 3.91162 0.00197 0.00000 0.00727 0.00726 3.91888 R13 2.64120 -0.00009 0.00000 -0.00003 -0.00003 2.64116 R14 2.64153 0.00023 0.00000 0.00032 0.00032 2.64186 R15 2.63499 -0.00002 0.00000 0.00004 0.00004 2.63503 R16 2.04730 -0.00019 0.00000 -0.00022 -0.00022 2.04708 R17 2.63845 -0.00041 0.00000 -0.00039 -0.00039 2.63806 R18 2.05117 -0.00004 0.00000 -0.00002 -0.00002 2.05114 R19 2.63904 -0.00043 0.00000 -0.00042 -0.00042 2.63862 R20 2.05100 -0.00009 0.00000 -0.00010 -0.00010 2.05090 R21 2.63373 -0.00015 0.00000 -0.00010 -0.00010 2.63363 R22 2.05126 -0.00003 0.00000 -0.00001 -0.00001 2.05124 R23 2.04907 -0.00038 0.00000 -0.00049 -0.00049 2.04858 R24 2.04425 -0.00024 0.00000 -0.00028 -0.00028 2.04397 R25 2.68143 -0.00001 0.00000 0.00163 0.00163 2.68306 R26 2.60874 -0.00059 0.00000 -0.00023 -0.00022 2.60852 R27 2.04498 -0.00027 0.00000 -0.00033 -0.00033 2.04464 R28 2.59811 -0.00065 0.00000 -0.00196 -0.00187 2.59624 R29 2.59192 0.00121 0.00000 0.00230 0.00229 2.59422 R30 2.68388 -0.00157 0.00000 -0.00340 -0.00340 2.68049 R31 2.04497 -0.00027 0.00000 -0.00033 -0.00033 2.04463 R32 2.04410 -0.00031 0.00000 -0.00039 -0.00039 2.04372 A1 2.19045 -0.00074 0.00000 -0.00145 -0.00140 2.18905 A2 2.23656 0.00066 0.00000 0.00145 0.00151 2.23807 A3 1.85484 0.00011 0.00000 0.00049 0.00033 1.85517 A4 1.93456 -0.00012 0.00000 0.00020 0.00023 1.93480 A5 2.17928 -0.00046 0.00000 -0.00100 -0.00104 2.17824 A6 2.16890 0.00059 0.00000 0.00110 0.00106 2.16996 A7 2.18644 -0.00058 0.00000 -0.00123 -0.00162 2.18481 A8 1.85196 0.00003 0.00000 0.00298 0.00254 1.85451 A9 2.24280 0.00065 0.00000 0.00137 0.00097 2.24378 A10 2.07108 0.00065 0.00000 0.00482 0.00477 2.07585 A11 1.88630 0.00004 0.00000 -0.00082 -0.00086 1.88544 A12 1.83618 -0.00150 0.00000 -0.00638 -0.00624 1.82994 A13 2.17717 -0.00030 0.00000 0.00316 0.00317 2.18034 A14 1.65278 0.00053 0.00000 -0.00602 -0.00586 1.64692 A15 1.74778 0.00012 0.00000 -0.00006 -0.00035 1.74743 A16 1.88349 0.00012 0.00000 0.00137 0.00125 1.88475 A17 2.06897 0.00013 0.00000 0.00118 0.00122 2.07019 A18 1.84073 -0.00089 0.00000 -0.01090 -0.01066 1.83007 A19 2.18335 -0.00011 0.00000 -0.00241 -0.00232 2.18103 A20 1.75546 -0.00033 0.00000 -0.00026 -0.00057 1.75489 A21 1.63999 0.00083 0.00000 0.00930 0.00937 1.64936 A22 2.09448 0.00023 0.00000 0.00041 0.00041 2.09489 A23 2.08386 0.00012 0.00000 0.00011 0.00011 2.08397 A24 2.10484 -0.00035 0.00000 -0.00052 -0.00052 2.10432 A25 2.08270 0.00010 0.00000 0.00018 0.00018 2.08288 A26 2.09333 -0.00029 0.00000 -0.00090 -0.00090 2.09243 A27 2.10710 0.00019 0.00000 0.00072 0.00072 2.10782 A28 2.10363 0.00001 0.00000 -0.00004 -0.00004 2.10358 A29 2.08202 0.00016 0.00000 0.00054 0.00054 2.08256 A30 2.09752 -0.00017 0.00000 -0.00051 -0.00051 2.09701 A31 2.08846 0.00014 0.00000 0.00024 0.00024 2.08870 A32 2.09758 -0.00006 0.00000 -0.00009 -0.00009 2.09749 A33 2.09715 -0.00008 0.00000 -0.00015 -0.00015 2.09700 A34 2.10098 -0.00007 0.00000 -0.00022 -0.00022 2.10076 A35 2.09825 -0.00013 0.00000 -0.00039 -0.00039 2.09786 A36 2.08395 0.00020 0.00000 0.00061 0.00061 2.08456 A37 2.08569 0.00017 0.00000 0.00035 0.00035 2.08604 A38 2.09252 -0.00012 0.00000 -0.00035 -0.00035 2.09217 A39 2.10485 -0.00005 0.00000 -0.00002 -0.00002 2.10483 A40 2.19007 0.00011 0.00000 -0.00000 0.00003 2.19010 A41 2.23777 -0.00048 0.00000 -0.00174 -0.00173 2.23605 A42 1.84304 0.00039 0.00000 0.00360 0.00348 1.84652 A43 1.72031 0.00003 0.00000 0.00547 0.00539 1.72570 A44 1.85488 0.00001 0.00000 -0.00219 -0.00204 1.85284 A45 1.57971 0.00095 0.00000 0.00134 0.00119 1.58090 A46 2.23910 0.00009 0.00000 -0.00192 -0.00191 2.23719 A47 1.89974 -0.00033 0.00000 -0.00243 -0.00244 1.89731 A48 2.01362 -0.00025 0.00000 0.00197 0.00198 2.01560 A49 1.80525 -0.00082 0.00000 -0.00250 -0.00264 1.80261 A50 1.55974 0.00079 0.00000 0.01363 0.01344 1.57318 A51 1.72991 0.00082 0.00000 0.00007 0.00003 1.72995 A52 1.85066 -0.00007 0.00000 0.00078 0.00092 1.85158 A53 1.89856 0.00019 0.00000 -0.00077 -0.00085 1.89771 A54 2.02390 -0.00038 0.00000 -0.00582 -0.00578 2.01811 A55 2.23651 -0.00053 0.00000 -0.00019 -0.00021 2.23630 A56 1.85163 -0.00033 0.00000 -0.00445 -0.00461 1.84703 A57 2.23580 -0.00012 0.00000 0.00030 0.00028 2.23608 A58 2.18823 0.00036 0.00000 0.00180 0.00178 2.19002 D1 3.05264 0.00026 0.00000 -0.00121 -0.00110 3.05154 D2 -0.05812 -0.00023 0.00000 -0.01167 -0.01163 -0.06975 D3 -0.14068 0.00086 0.00000 0.00832 0.00836 -0.13232 D4 3.03175 0.00037 0.00000 -0.00215 -0.00217 3.02958 D5 -3.13281 0.00039 0.00000 0.02506 0.02500 -3.10781 D6 -0.51940 0.00058 0.00000 0.02448 0.02446 -0.49495 D7 1.28569 0.00108 0.00000 0.02941 0.02963 1.31532 D8 0.06233 -0.00018 0.00000 0.01532 0.01530 0.07763 D9 2.67574 0.00001 0.00000 0.01474 0.01475 2.69049 D10 -1.80235 0.00051 0.00000 0.01967 0.01993 -1.78242 D11 -3.04380 0.00036 0.00000 0.02242 0.02225 -3.02154 D12 0.16073 -0.00114 0.00000 -0.02713 -0.02721 0.13351 D13 0.06717 0.00083 0.00000 0.03276 0.03268 0.09985 D14 -3.01149 -0.00067 0.00000 -0.01678 -0.01679 -3.02828 D15 0.73617 0.00023 0.00000 0.00715 0.00719 0.74336 D16 -2.40828 0.00033 0.00000 0.00976 0.00981 -2.39847 D17 -2.37055 -0.00032 0.00000 -0.00466 -0.00470 -2.37525 D18 0.76819 -0.00022 0.00000 -0.00204 -0.00209 0.76610 D19 -2.72643 0.00048 0.00000 0.02404 0.02404 -2.70239 D20 -0.11714 0.00099 0.00000 0.03641 0.03645 -0.08068 D21 1.73812 0.00051 0.00000 0.03337 0.03314 1.77126 D22 0.48081 -0.00103 0.00000 -0.02753 -0.02754 0.45327 D23 3.09011 -0.00052 0.00000 -0.01515 -0.01513 3.07498 D24 -1.33782 -0.00099 0.00000 -0.01820 -0.01844 -1.35626 D25 0.03369 -0.00047 0.00000 -0.03172 -0.03172 0.00197 D26 -2.53617 -0.00078 0.00000 -0.03258 -0.03259 -2.56876 D27 1.95725 -0.00154 0.00000 -0.04337 -0.04325 1.91400 D28 2.60255 0.00045 0.00000 -0.01789 -0.01788 2.58467 D29 0.03269 0.00014 0.00000 -0.01875 -0.01875 0.01394 D30 -1.75707 -0.00062 0.00000 -0.02953 -0.02941 -1.78649 D31 -1.88260 0.00111 0.00000 -0.02446 -0.02447 -1.90707 D32 1.83073 0.00080 0.00000 -0.02532 -0.02535 1.80538 D33 0.04096 0.00004 0.00000 -0.03610 -0.03601 0.00495 D34 -2.64514 0.00037 0.00000 0.04065 0.04078 -2.60436 D35 -0.74408 0.00072 0.00000 0.04213 0.04217 -0.70191 D36 1.59787 0.00053 0.00000 0.04233 0.04241 1.64029 D37 1.51913 -0.00013 0.00000 0.03939 0.03942 1.55855 D38 -2.86299 0.00022 0.00000 0.04086 0.04082 -2.82218 D39 -0.52104 0.00003 0.00000 0.04107 0.04106 -0.47999 D40 -0.68966 0.00000 0.00000 0.03781 0.03785 -0.65181 D41 1.21141 0.00036 0.00000 0.03929 0.03924 1.25065 D42 -2.72983 0.00016 0.00000 0.03950 0.03948 -2.69035 D43 0.65581 0.00031 0.00000 0.03673 0.03670 0.69251 D44 -1.68590 0.00018 0.00000 0.03700 0.03692 -1.64898 D45 2.56084 0.00013 0.00000 0.03482 0.03477 2.59560 D46 -1.30088 0.00057 0.00000 0.03877 0.03886 -1.26202 D47 2.64059 0.00045 0.00000 0.03904 0.03909 2.67968 D48 0.60415 0.00039 0.00000 0.03686 0.03693 0.64108 D49 2.76895 0.00053 0.00000 0.03868 0.03871 2.80766 D50 0.42723 0.00040 0.00000 0.03895 0.03894 0.46617 D51 -1.60921 0.00035 0.00000 0.03677 0.03678 -1.57243 D52 -3.13583 0.00014 0.00000 0.00341 0.00341 -3.13243 D53 -0.00517 0.00014 0.00000 0.00396 0.00396 -0.00121 D54 0.00865 0.00004 0.00000 0.00076 0.00076 0.00941 D55 3.13931 0.00004 0.00000 0.00132 0.00132 3.14063 D56 -3.13719 -0.00011 0.00000 -0.00266 -0.00266 -3.13985 D57 -0.01301 -0.00020 0.00000 -0.00394 -0.00394 -0.01694 D58 0.00153 -0.00001 0.00000 -0.00003 -0.00003 0.00150 D59 3.12571 -0.00010 0.00000 -0.00131 -0.00131 3.12441 D60 -0.01106 -0.00004 0.00000 -0.00094 -0.00094 -0.01200 D61 3.13724 -0.00002 0.00000 -0.00027 -0.00027 3.13697 D62 3.14155 -0.00004 0.00000 -0.00149 -0.00149 3.14006 D63 0.00667 -0.00002 0.00000 -0.00082 -0.00082 0.00585 D64 0.00329 0.00001 0.00000 0.00039 0.00039 0.00368 D65 -3.13575 0.00004 0.00000 0.00088 0.00088 -3.13487 D66 3.13812 -0.00001 0.00000 -0.00029 -0.00029 3.13783 D67 -0.00092 0.00002 0.00000 0.00020 0.00020 -0.00072 D68 0.00705 0.00001 0.00000 0.00036 0.00036 0.00741 D69 -3.13792 0.00004 0.00000 0.00060 0.00060 -3.13731 D70 -3.13709 -0.00001 0.00000 -0.00014 -0.00014 -3.13723 D71 0.00112 0.00002 0.00000 0.00011 0.00011 0.00123 D72 -0.00943 -0.00001 0.00000 -0.00053 -0.00053 -0.00996 D73 -3.13349 0.00007 0.00000 0.00076 0.00076 -3.13273 D74 3.13552 -0.00004 0.00000 -0.00078 -0.00078 3.13474 D75 0.01146 0.00004 0.00000 0.00051 0.00051 0.01197 D76 -1.65803 0.00035 0.00000 0.00504 0.00490 -1.65313 D77 0.41348 0.00044 0.00000 0.00617 0.00616 0.41964 D78 2.99338 -0.00062 0.00000 0.00210 0.00216 2.99554 D79 1.32675 0.00046 0.00000 0.01667 0.01648 1.34323 D80 -2.88492 0.00056 0.00000 0.01781 0.01774 -2.86718 D81 -0.30502 -0.00051 0.00000 0.01374 0.01374 -0.29128 D82 2.99914 -0.00059 0.00000 -0.01338 -0.01344 2.98570 D83 -0.01521 0.00009 0.00000 0.00637 0.00635 -0.00886 D84 0.02012 -0.00079 0.00000 -0.02567 -0.02566 -0.00554 D85 -2.99424 -0.00011 0.00000 -0.00593 -0.00587 -3.00011 D86 -1.26783 0.00084 0.00000 -0.00255 -0.00243 -1.27025 D87 0.46411 0.00118 0.00000 0.00355 0.00353 0.46764 D88 3.12470 0.00040 0.00000 -0.00111 -0.00107 3.12363 D89 1.28530 -0.00080 0.00000 -0.01690 -0.01702 1.26828 D90 -0.44984 -0.00195 0.00000 -0.02161 -0.02162 -0.47147 D91 -3.12045 -0.00054 0.00000 -0.00994 -0.01005 -3.13049 D92 -1.34235 0.00054 0.00000 0.01540 0.01560 -1.32676 D93 1.67646 -0.00017 0.00000 -0.00378 -0.00364 1.67282 D94 0.27120 0.00170 0.00000 0.02987 0.02985 0.30105 D95 -2.99317 0.00100 0.00000 0.01070 0.01062 -2.98256 D96 2.86741 0.00016 0.00000 0.01435 0.01439 2.88180 D97 -0.39696 -0.00054 0.00000 -0.00483 -0.00484 -0.40180 Item Value Threshold Converged? Maximum Force 0.002423 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.185540 0.001800 NO RMS Displacement 0.034409 0.001200 NO Predicted change in Energy=-4.163153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048519 -0.036788 -0.010741 2 8 0 -0.044054 -0.022628 1.204509 3 7 0 1.098124 -0.032842 -0.832838 4 6 0 0.742072 -0.171657 -2.193872 5 8 0 1.525182 -0.318774 -3.110601 6 6 0 -0.739000 -0.080871 -2.247380 7 1 0 -1.263805 -0.551526 -3.070517 8 6 0 -1.218436 -0.000901 -0.926705 9 1 0 -2.160296 -0.411542 -0.581965 10 6 0 2.430017 0.069352 -0.362048 11 6 0 2.831193 -0.654424 0.764279 12 6 0 4.142895 -0.534603 1.221912 13 6 0 5.053755 0.287721 0.556382 14 6 0 4.645467 0.998713 -0.573857 15 6 0 3.333737 0.897933 -1.033741 16 1 0 3.014864 1.441844 -1.915598 17 1 0 5.347713 1.637495 -1.100218 18 1 0 6.075018 0.371942 0.913840 19 1 0 4.452932 -1.093489 2.099213 20 1 0 2.121532 -1.292488 1.276849 21 6 0 -0.608870 2.616236 -0.863237 22 1 0 -0.083245 2.946404 0.022549 23 6 0 -1.871367 1.966817 -0.878370 24 1 0 -2.652905 2.006494 -0.131173 25 8 0 -2.301826 1.870573 -2.179512 26 6 0 -1.132565 1.862755 -2.898781 27 6 0 -0.138336 2.553289 -2.159405 28 1 0 0.839901 2.829563 -2.528651 29 1 0 -1.244447 1.801989 -3.973238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215341 0.000000 3 N 1.410904 2.335692 0.000000 4 C 2.325786 3.491303 1.413667 0.000000 5 O 3.487862 4.601128 2.335025 1.214618 0.000000 6 C 2.341209 3.521630 2.319108 1.484817 2.434804 7 H 3.332282 4.476982 3.294685 2.221790 2.798970 8 C 1.486264 2.433458 2.318681 2.340612 3.521063 9 H 2.219536 2.796645 3.289932 3.328593 4.470499 10 C 2.505558 2.929776 1.416342 2.502562 2.919573 11 C 3.045468 2.976578 2.437350 3.653512 4.102807 12 C 4.397182 4.218170 3.707343 4.833725 5.066524 13 C 5.143942 5.148207 4.204724 5.134737 5.124980 14 C 4.839718 5.118333 3.703352 4.385282 4.231668 15 C 3.655119 4.155318 2.429953 3.034246 3.010746 16 H 3.898609 4.608332 2.649710 2.801143 2.597491 17 H 5.754087 6.094172 4.573896 5.067646 4.741347 18 H 6.206418 6.138666 5.290010 6.196263 6.113446 19 H 5.082479 4.708516 4.580025 5.748985 6.026115 20 H 2.818474 2.511481 2.661738 3.899368 4.533593 21 C 2.842407 3.399734 3.151566 3.371643 4.268384 22 H 2.983580 3.195891 3.317111 3.913563 4.802609 23 C 2.844290 3.411063 3.580305 3.624041 4.662973 24 H 3.312451 3.564756 4.326828 4.530445 5.633850 25 O 3.663193 4.487019 4.122642 3.665546 4.506235 26 C 3.622733 4.645053 3.582930 2.854820 3.444932 27 C 3.366500 4.237942 3.158590 2.863850 3.452653 28 H 3.917286 4.780466 3.337038 3.021418 3.274187 29 H 4.529098 5.619541 4.326241 3.317783 3.593414 6 7 8 9 10 6 C 0.000000 7 H 1.083739 0.000000 8 C 1.407280 2.213860 0.000000 9 H 2.214279 2.648808 1.083777 0.000000 10 C 3.690489 4.622295 3.692557 4.620670 0.000000 11 C 4.705883 5.611173 4.436893 5.175551 1.397644 12 C 6.006226 6.903451 5.800453 6.557388 2.409905 13 C 6.446158 7.332823 6.451607 7.336711 2.788405 14 C 5.740964 6.599700 5.958950 6.950345 2.411804 15 C 4.360982 5.233238 4.641297 5.665971 1.398009 16 H 4.064509 4.859462 4.580421 5.656492 2.153903 17 H 6.427818 7.237822 6.769695 7.799830 3.393659 18 H 7.525237 8.401561 7.531341 8.406645 3.873692 19 H 6.846490 7.726637 6.520303 7.168581 3.391488 20 H 4.697962 5.559597 4.204668 4.750295 2.153080 21 C 3.034332 3.916087 2.687937 3.413719 3.996579 22 H 3.840181 4.816253 3.297931 3.994419 3.839509 23 C 2.710990 3.393624 2.073781 2.414110 4.729573 24 H 3.535315 4.136762 2.592336 2.508540 5.444439 25 O 2.501033 2.781715 2.499135 2.789307 5.379396 26 C 2.087319 2.423936 2.714714 3.405333 4.726870 27 C 2.703209 3.425884 3.034807 3.920059 3.999609 28 H 3.323051 4.018825 3.848962 4.826544 3.852454 29 H 2.603695 2.520776 3.540121 4.152016 5.435477 11 12 13 14 15 11 C 0.000000 12 C 1.394398 0.000000 13 C 2.422940 1.395999 0.000000 14 C 2.795543 2.414213 1.396298 0.000000 15 C 2.428012 2.791929 2.420602 1.393659 0.000000 16 H 3.407318 3.875921 3.405842 2.157660 1.084062 17 H 3.880994 3.400278 2.156994 1.085471 2.146502 18 H 3.405612 2.156347 1.085287 2.156317 3.403581 19 H 2.145895 1.085419 2.156168 3.399954 3.877340 20 H 1.083269 2.159471 3.407941 3.878784 3.406789 21 C 5.017974 6.070824 6.285111 5.505286 4.304159 22 H 4.691490 5.605010 5.808816 5.148779 4.121620 23 C 5.628790 6.843948 7.268781 6.595383 5.315991 24 H 6.160978 7.380441 7.925876 7.380909 6.154951 25 O 6.433460 7.673915 8.005942 7.183533 5.832528 26 C 5.955299 7.110409 7.258749 6.287885 4.935292 27 C 5.258846 6.268758 6.282205 5.274035 4.007819 28 H 5.191031 6.024459 5.808180 4.653554 3.490726 29 H 6.714826 7.840453 7.904291 6.847783 5.515227 16 17 18 19 20 16 H 0.000000 17 H 2.478973 0.000000 18 H 4.302900 2.487373 0.000000 19 H 4.961317 4.300613 2.486717 0.000000 20 H 4.297247 4.964221 4.304899 2.480184 0.000000 21 C 3.951975 6.041107 7.271122 6.939742 5.226201 22 H 3.952012 5.698172 6.733978 6.419515 4.939890 23 C 5.022618 7.229992 8.300643 7.630743 5.586705 24 H 5.968803 8.067534 8.940942 8.067059 5.971688 25 O 5.340473 7.728819 9.054625 8.527597 6.443406 26 C 4.283105 6.729011 8.289021 8.057116 6.162840 27 C 3.352227 5.661916 7.266972 7.246694 5.630706 28 H 2.651804 4.876661 6.730312 7.061265 5.754625 29 H 4.743977 7.192905 8.916453 8.815815 6.961970 21 22 23 24 25 21 C 0.000000 22 H 1.081624 0.000000 23 C 1.419814 2.229042 0.000000 24 H 2.255168 2.740477 1.081979 0.000000 25 O 2.270395 3.305841 1.373873 2.082647 0.000000 26 C 2.232808 3.287787 2.153768 3.160972 1.372800 27 C 1.380368 2.217769 2.233471 3.276547 2.268743 28 H 2.217668 2.715598 3.289184 4.315673 3.303333 29 H 3.277051 4.315599 3.162025 4.097199 2.083317 26 27 28 29 26 C 0.000000 27 C 1.418452 0.000000 28 H 2.227630 1.081489 0.000000 29 H 1.081974 2.253425 2.736283 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.427572 1.407692 -0.371664 2 8 0 -0.001646 2.444581 0.094905 3 7 0 -0.321148 0.228345 -0.569679 4 6 0 0.449260 -0.750671 -1.237853 5 8 0 0.028397 -1.815243 -1.643880 6 6 0 1.831850 -0.214009 -1.309398 7 1 0 2.488567 -0.560341 -2.098871 8 6 0 1.819416 1.092660 -0.787002 9 1 0 2.456387 1.902244 -1.123771 10 6 0 -1.670825 0.052313 -0.178005 11 6 0 -2.599619 1.075020 -0.389712 12 6 0 -3.922261 0.890626 0.011488 13 6 0 -4.322467 -0.307393 0.605962 14 6 0 -3.388815 -1.326618 0.803756 15 6 0 -2.060933 -1.149967 0.419297 16 1 0 -1.334694 -1.941766 0.563592 17 1 0 -3.691575 -2.263099 1.261563 18 1 0 -5.354761 -0.447194 0.910384 19 1 0 -4.642361 1.686735 -0.149141 20 1 0 -2.285107 2.002500 -0.852675 21 6 0 1.851946 0.095743 1.709016 22 1 0 1.139788 0.538463 2.392200 23 6 0 2.851039 0.801586 0.988272 24 1 0 3.305308 1.752849 1.232028 25 8 0 3.677665 -0.108377 0.374934 26 6 0 2.869459 -1.205190 0.206461 27 6 0 1.867761 -1.191428 1.210662 28 1 0 1.175263 -1.995954 1.417548 29 1 0 3.335596 -2.062720 -0.260472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9567162 0.3157802 0.2916095 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1305.0274942917 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.23D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.90D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999874 -0.015640 0.000574 -0.002696 Ang= -1.82 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= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.731778701 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.19025792D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20404604525 words. Actual scratch disk usage= 16153312365 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1389926546D+00 E2= -0.3921660248D+00 alpha-beta T2 = 0.6890765398D+00 E2= -0.2082767327D+01 beta-beta T2 = 0.1389926546D+00 E2= -0.3921660248D+00 ANorm= 0.1402519821D+01 E2 = -0.2867099376D+01 EUMP2 = -0.81859887807703D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=6.11D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.12D-04 Max=1.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.79D-04 Max=1.10D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.68D-04 Max=6.79D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.54D-05 Max=2.26D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.72D-05 Max=1.02D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.53D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.75D-06 Max=1.20D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.44D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.95D-07 Max=1.14D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.65D-07 Max=3.76D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.61D-08 Max=1.76D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.59D-08 Max=5.45D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.02D-08 Max=2.92D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.13D-09 Max=5.46D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.05D-09 Max=2.70D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.80D-10 Max=9.70D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.70D-10 Max=5.15D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.94D-11 Max=1.77D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.40D-11 Max=7.46D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000613484 0.003099725 -0.001834921 2 8 0.000210263 -0.000670209 0.001406857 3 7 -0.000025532 -0.000876677 -0.000060896 4 6 -0.001606013 0.000401959 0.000860109 5 8 0.001059786 0.000377269 -0.000805284 6 6 -0.000332623 -0.002057945 0.000585466 7 1 0.000130458 -0.000034260 0.000248737 8 6 0.000535086 -0.003088265 -0.000310055 9 1 -0.000057842 0.000069699 -0.000475238 10 6 -0.000483306 0.000149799 0.000016872 11 6 0.000174786 0.000037414 0.000062081 12 6 0.000039752 0.000082221 -0.000122561 13 6 -0.000218031 -0.000048333 -0.000018803 14 6 -0.000080394 0.000041013 -0.000047684 15 6 0.000263603 0.000163753 0.000175483 16 1 0.000022267 -0.000180969 0.000055478 17 1 0.000052306 -0.000057780 0.000062058 18 1 -0.000050453 -0.000002926 -0.000018366 19 1 0.000064246 0.000071333 -0.000024503 20 1 -0.000009802 0.000042744 -0.000186179 21 6 -0.001038062 0.001118292 0.000231605 22 1 0.000132041 -0.000040823 -0.000085562 23 6 0.002079857 -0.000274894 0.000501144 24 1 0.000130711 0.000126774 -0.000009272 25 8 -0.001139350 0.001995408 -0.000358246 26 6 0.001362048 -0.000411636 0.000009823 27 6 -0.000234011 -0.000108945 -0.000130058 28 1 -0.000098074 -0.000065180 0.000222688 29 1 -0.000270234 0.000141439 0.000049230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003099725 RMS 0.000775207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001399648 RMS 0.000341707 Search for a saddle point. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00099 0.00887 0.01278 0.01357 0.01417 Eigenvalues --- 0.01811 0.01922 0.01999 0.02166 0.02189 Eigenvalues --- 0.02197 0.02203 0.02210 0.02211 0.02217 Eigenvalues --- 0.02219 0.02223 0.02917 0.03259 0.03429 Eigenvalues --- 0.04111 0.04159 0.04507 0.05146 0.05687 Eigenvalues --- 0.06679 0.07104 0.07649 0.07965 0.08317 Eigenvalues --- 0.08543 0.09395 0.12926 0.14879 0.14997 Eigenvalues --- 0.15646 0.15847 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16570 0.21268 0.22000 Eigenvalues --- 0.22001 0.23509 0.24955 0.24974 0.24984 Eigenvalues --- 0.25003 0.30442 0.31805 0.34214 0.34790 Eigenvalues --- 0.35587 0.35591 0.35601 0.35926 0.35979 Eigenvalues --- 0.35994 0.36011 0.36142 0.36151 0.36185 Eigenvalues --- 0.36209 0.38501 0.41060 0.41639 0.42198 Eigenvalues --- 0.42617 0.42705 0.43476 0.44788 0.46685 Eigenvalues --- 0.46908 0.47239 0.47444 0.49243 1.00326 Eigenvalues --- 1.00689 Eigenvectors required to have negative eigenvalues: D24 D23 D22 D39 D50 1 -0.21754 -0.21705 -0.20613 -0.19176 -0.19158 D49 D38 D37 D51 D36 1 -0.19088 -0.18832 -0.18535 -0.18423 -0.17944 RFO step: Lambda0=1.154398264D-03 Lambda=-4.14128525D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04738469 RMS(Int)= 0.00065514 Iteration 2 RMS(Cart)= 0.00105966 RMS(Int)= 0.00005629 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00005629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29666 0.00140 0.00000 0.00254 0.00254 2.29920 R2 2.66622 -0.00030 0.00000 -0.00239 -0.00238 2.66384 R3 2.80863 -0.00075 0.00000 -0.00251 -0.00250 2.80614 R4 2.67144 -0.00022 0.00000 -0.00153 -0.00154 2.66990 R5 2.67650 -0.00021 0.00000 -0.00110 -0.00110 2.67540 R6 2.29530 0.00125 0.00000 0.00221 0.00221 2.29750 R7 2.80590 -0.00059 0.00000 -0.00279 -0.00281 2.80309 R8 2.04797 -0.00024 0.00000 -0.00066 -0.00066 2.04731 R9 2.65937 -0.00077 0.00000 -0.00136 -0.00137 2.65800 R10 3.94446 0.00100 0.00000 0.01343 0.01344 3.95790 R11 2.04804 -0.00013 0.00000 -0.00042 -0.00042 2.04762 R12 3.91888 0.00108 0.00000 0.02058 0.02057 3.93945 R13 2.64116 -0.00014 0.00000 -0.00024 -0.00024 2.64093 R14 2.64186 0.00008 0.00000 0.00056 0.00056 2.64241 R15 2.63503 -0.00006 0.00000 0.00005 0.00005 2.63508 R16 2.04708 -0.00011 0.00000 -0.00033 -0.00033 2.04675 R17 2.63806 -0.00024 0.00000 -0.00067 -0.00067 2.63739 R18 2.05114 -0.00004 0.00000 -0.00004 -0.00004 2.05110 R19 2.63862 -0.00020 0.00000 -0.00060 -0.00060 2.63802 R20 2.05090 -0.00005 0.00000 -0.00015 -0.00015 2.05075 R21 2.63363 -0.00017 0.00000 -0.00031 -0.00031 2.63332 R22 2.05124 -0.00003 0.00000 -0.00001 -0.00001 2.05124 R23 2.04858 -0.00014 0.00000 -0.00062 -0.00062 2.04796 R24 2.04397 -0.00002 0.00000 -0.00011 -0.00011 2.04387 R25 2.68306 -0.00052 0.00000 -0.00246 -0.00244 2.68062 R26 2.60852 -0.00001 0.00000 0.00057 0.00062 2.60914 R27 2.04464 -0.00010 0.00000 -0.00038 -0.00038 2.04426 R28 2.59624 0.00048 0.00000 0.00094 0.00085 2.59709 R29 2.59422 0.00027 0.00000 0.00015 0.00020 2.59441 R30 2.68049 -0.00006 0.00000 -0.00016 -0.00016 2.68032 R31 2.04463 -0.00003 0.00000 -0.00017 -0.00017 2.04446 R32 2.04372 -0.00018 0.00000 -0.00069 -0.00069 2.04303 A1 2.18905 -0.00016 0.00000 -0.00215 -0.00233 2.18672 A2 2.23807 0.00035 0.00000 0.00238 0.00220 2.24027 A3 1.85517 -0.00018 0.00000 0.00097 0.00093 1.85610 A4 1.93480 0.00008 0.00000 -0.00035 -0.00041 1.93438 A5 2.17824 -0.00017 0.00000 -0.00087 -0.00104 2.17719 A6 2.16996 0.00010 0.00000 0.00178 0.00161 2.17157 A7 2.18481 -0.00025 0.00000 -0.00213 -0.00216 2.18265 A8 1.85451 -0.00019 0.00000 -0.00072 -0.00071 1.85380 A9 2.24378 0.00044 0.00000 0.00299 0.00296 2.24673 A10 2.07585 0.00018 0.00000 0.00787 0.00779 2.08364 A11 1.88544 0.00009 0.00000 0.00028 0.00013 1.88557 A12 1.82994 -0.00099 0.00000 -0.02707 -0.02693 1.80302 A13 2.18034 -0.00006 0.00000 0.00314 0.00314 2.18348 A14 1.64692 0.00051 0.00000 0.00568 0.00574 1.65266 A15 1.74743 -0.00003 0.00000 -0.00113 -0.00135 1.74608 A16 1.88475 0.00023 0.00000 -0.00059 -0.00064 1.88410 A17 2.07019 0.00034 0.00000 0.00733 0.00717 2.07736 A18 1.83007 -0.00134 0.00000 -0.02289 -0.02292 1.80716 A19 2.18103 -0.00027 0.00000 0.00658 0.00649 2.18752 A20 1.75489 0.00014 0.00000 -0.00186 -0.00203 1.75286 A21 1.64936 0.00053 0.00000 -0.00017 -0.00000 1.64936 A22 2.09489 0.00009 0.00000 0.00062 0.00061 2.09550 A23 2.08397 0.00004 0.00000 -0.00004 -0.00004 2.08393 A24 2.10432 -0.00014 0.00000 -0.00058 -0.00058 2.10374 A25 2.08288 0.00002 0.00000 0.00000 0.00000 2.08289 A26 2.09243 -0.00015 0.00000 -0.00171 -0.00171 2.09072 A27 2.10782 0.00014 0.00000 0.00174 0.00174 2.10956 A28 2.10358 0.00002 0.00000 0.00001 0.00001 2.10359 A29 2.08256 0.00008 0.00000 0.00099 0.00099 2.08355 A30 2.09701 -0.00010 0.00000 -0.00101 -0.00101 2.09601 A31 2.08870 0.00008 0.00000 0.00056 0.00056 2.08925 A32 2.09749 -0.00004 0.00000 -0.00025 -0.00025 2.09724 A33 2.09700 -0.00004 0.00000 -0.00031 -0.00031 2.09668 A34 2.10076 -0.00008 0.00000 -0.00062 -0.00062 2.10014 A35 2.09786 -0.00005 0.00000 -0.00069 -0.00069 2.09717 A36 2.08456 0.00013 0.00000 0.00131 0.00131 2.08587 A37 2.08604 0.00011 0.00000 0.00060 0.00060 2.08664 A38 2.09217 -0.00011 0.00000 -0.00100 -0.00100 2.09116 A39 2.10483 0.00000 0.00000 0.00037 0.00036 2.10519 A40 2.19010 0.00022 0.00000 0.00233 0.00227 2.19236 A41 2.23605 -0.00010 0.00000 -0.00125 -0.00131 2.23473 A42 1.84652 -0.00015 0.00000 -0.00396 -0.00404 1.84248 A43 1.72570 0.00033 0.00000 -0.00241 -0.00242 1.72328 A44 1.85284 0.00008 0.00000 0.00090 0.00097 1.85380 A45 1.58090 0.00017 0.00000 0.01574 0.01564 1.59654 A46 2.23719 -0.00026 0.00000 0.00013 0.00012 2.23730 A47 1.89731 0.00011 0.00000 -0.00095 -0.00100 1.89630 A48 2.01560 -0.00014 0.00000 -0.00581 -0.00581 2.00979 A49 1.80261 -0.00035 0.00000 -0.00448 -0.00456 1.79804 A50 1.57318 0.00036 0.00000 0.00758 0.00755 1.58073 A51 1.72995 0.00007 0.00000 0.00891 0.00885 1.73880 A52 1.85158 0.00003 0.00000 -0.00205 -0.00197 1.84961 A53 1.89771 -0.00025 0.00000 -0.00363 -0.00367 1.89404 A54 2.01811 -0.00006 0.00000 -0.00089 -0.00095 2.01717 A55 2.23630 0.00006 0.00000 -0.00284 -0.00283 2.23346 A56 1.84703 0.00023 0.00000 0.00158 0.00154 1.84857 A57 2.23608 -0.00028 0.00000 -0.00261 -0.00260 2.23348 A58 2.19002 0.00005 0.00000 0.00072 0.00074 2.19075 D1 3.05154 -0.00005 0.00000 -0.02398 -0.02388 3.02765 D2 -0.06975 -0.00037 0.00000 -0.05345 -0.05336 -0.12311 D3 -0.13232 0.00024 0.00000 0.00464 0.00466 -0.12766 D4 3.02958 -0.00009 0.00000 -0.02483 -0.02482 3.00477 D5 -3.10781 0.00004 0.00000 0.01185 0.01188 -3.09593 D6 -0.49495 0.00042 0.00000 0.03527 0.03533 -0.45962 D7 1.31532 0.00036 0.00000 0.02371 0.02379 1.33911 D8 0.07763 -0.00024 0.00000 -0.01768 -0.01769 0.05994 D9 2.69049 0.00015 0.00000 0.00573 0.00576 2.69626 D10 -1.78242 0.00008 0.00000 -0.00583 -0.00578 -1.78820 D11 -3.02154 -0.00049 0.00000 0.02049 0.02041 -3.00113 D12 0.13351 -0.00014 0.00000 0.00932 0.00930 0.14281 D13 0.09985 -0.00017 0.00000 0.04975 0.04974 0.14959 D14 -3.02828 0.00017 0.00000 0.03858 0.03863 -2.98965 D15 0.74336 0.00019 0.00000 0.02774 0.02777 0.77113 D16 -2.39847 0.00021 0.00000 0.03329 0.03331 -2.36516 D17 -2.37525 -0.00017 0.00000 -0.00558 -0.00561 -2.38085 D18 0.76610 -0.00015 0.00000 -0.00003 -0.00006 0.76605 D19 -2.70239 -0.00035 0.00000 -0.03995 -0.04003 -2.74242 D20 -0.08068 -0.00001 0.00000 -0.02050 -0.02049 -0.10118 D21 1.77126 -0.00042 0.00000 -0.03290 -0.03296 1.73830 D22 0.45327 0.00002 0.00000 -0.05157 -0.05163 0.40164 D23 3.07498 0.00035 0.00000 -0.03212 -0.03210 3.04289 D24 -1.35626 -0.00005 0.00000 -0.04452 -0.04456 -1.40082 D25 0.00197 0.00016 0.00000 0.02342 0.02342 0.02539 D26 -2.56876 -0.00051 0.00000 -0.00193 -0.00194 -2.57070 D27 1.91400 -0.00118 0.00000 -0.00263 -0.00269 1.91131 D28 2.58467 0.00061 0.00000 0.04602 0.04602 2.63070 D29 0.01394 -0.00005 0.00000 0.02067 0.02066 0.03460 D30 -1.78649 -0.00073 0.00000 0.01997 0.01991 -1.76657 D31 -1.90707 0.00122 0.00000 0.05343 0.05335 -1.85373 D32 1.80538 0.00056 0.00000 0.02808 0.02798 1.83337 D33 0.00495 -0.00012 0.00000 0.02738 0.02724 0.03219 D34 -2.60436 0.00021 0.00000 -0.01903 -0.01912 -2.62348 D35 -0.70191 0.00002 0.00000 -0.02090 -0.02096 -0.72286 D36 1.64029 0.00015 0.00000 -0.02025 -0.02028 1.62001 D37 1.55855 0.00008 0.00000 -0.02262 -0.02270 1.53585 D38 -2.82218 -0.00011 0.00000 -0.02449 -0.02454 -2.84671 D39 -0.47999 0.00002 0.00000 -0.02384 -0.02386 -0.50384 D40 -0.65181 0.00000 0.00000 -0.02722 -0.02727 -0.67908 D41 1.25065 -0.00018 0.00000 -0.02909 -0.02910 1.22154 D42 -2.69035 -0.00006 0.00000 -0.02844 -0.02842 -2.71877 D43 0.69251 -0.00010 0.00000 -0.03913 -0.03909 0.65342 D44 -1.64898 -0.00002 0.00000 -0.03839 -0.03836 -1.68734 D45 2.59560 0.00006 0.00000 -0.03759 -0.03762 2.55798 D46 -1.26202 0.00002 0.00000 -0.03078 -0.03081 -1.29283 D47 2.67968 0.00010 0.00000 -0.03003 -0.03009 2.64960 D48 0.64108 0.00018 0.00000 -0.02924 -0.02935 0.61174 D49 2.80766 0.00011 0.00000 -0.03716 -0.03711 2.77055 D50 0.46617 0.00019 0.00000 -0.03642 -0.03639 0.42979 D51 -1.57243 0.00027 0.00000 -0.03562 -0.03565 -1.60807 D52 -3.13243 0.00004 0.00000 0.00750 0.00750 -3.12492 D53 -0.00121 0.00005 0.00000 0.01033 0.01033 0.00912 D54 0.00941 0.00002 0.00000 0.00189 0.00189 0.01130 D55 3.14063 0.00003 0.00000 0.00472 0.00472 -3.13784 D56 -3.13985 -0.00003 0.00000 -0.00554 -0.00554 3.13780 D57 -0.01694 -0.00008 0.00000 -0.00771 -0.00771 -0.02465 D58 0.00150 -0.00001 0.00000 0.00004 0.00004 0.00154 D59 3.12441 -0.00006 0.00000 -0.00213 -0.00213 3.12228 D60 -0.01200 -0.00001 0.00000 -0.00210 -0.00210 -0.01410 D61 3.13697 -0.00001 0.00000 -0.00057 -0.00057 3.13640 D62 3.14006 -0.00002 0.00000 -0.00493 -0.00494 3.13512 D63 0.00585 -0.00002 0.00000 -0.00341 -0.00341 0.00243 D64 0.00368 -0.00001 0.00000 0.00037 0.00037 0.00405 D65 -3.13487 0.00001 0.00000 0.00166 0.00166 -3.13321 D66 3.13783 -0.00001 0.00000 -0.00116 -0.00116 3.13667 D67 -0.00072 0.00001 0.00000 0.00013 0.00013 -0.00059 D68 0.00741 0.00002 0.00000 0.00159 0.00159 0.00900 D69 -3.13731 0.00003 0.00000 0.00136 0.00136 -3.13595 D70 -3.13723 0.00000 0.00000 0.00030 0.00030 -3.13693 D71 0.00123 0.00001 0.00000 0.00008 0.00008 0.00131 D72 -0.00996 -0.00001 0.00000 -0.00179 -0.00179 -0.01175 D73 -3.13273 0.00004 0.00000 0.00042 0.00042 -3.13231 D74 3.13474 -0.00002 0.00000 -0.00156 -0.00156 3.13318 D75 0.01197 0.00003 0.00000 0.00064 0.00064 0.01262 D76 -1.65313 -0.00001 0.00000 0.01564 0.01558 -1.63755 D77 0.41964 0.00027 0.00000 0.01461 0.01464 0.43428 D78 2.99554 -0.00033 0.00000 -0.00019 -0.00014 2.99540 D79 1.34323 -0.00032 0.00000 -0.00429 -0.00439 1.33884 D80 -2.86718 -0.00005 0.00000 -0.00532 -0.00533 -2.87251 D81 -0.29128 -0.00064 0.00000 -0.02012 -0.02011 -0.31139 D82 2.98570 -0.00010 0.00000 -0.01147 -0.01147 2.97423 D83 -0.00886 -0.00011 0.00000 -0.00933 -0.00931 -0.01817 D84 -0.00554 0.00019 0.00000 0.00878 0.00875 0.00321 D85 -3.00011 0.00018 0.00000 0.01091 0.01092 -2.98919 D86 -1.27025 0.00038 0.00000 0.02018 0.02023 -1.25002 D87 0.46764 0.00080 0.00000 0.02300 0.02301 0.49065 D88 3.12363 0.00023 0.00000 0.01220 0.01228 3.13591 D89 1.26828 -0.00036 0.00000 -0.00433 -0.00440 1.26388 D90 -0.47147 -0.00054 0.00000 -0.01615 -0.01611 -0.48758 D91 -3.13049 -0.00015 0.00000 -0.00294 -0.00295 -3.13344 D92 -1.32676 -0.00006 0.00000 -0.00564 -0.00555 -1.33231 D93 1.67282 -0.00008 0.00000 -0.00807 -0.00801 1.66481 D94 0.30105 0.00030 0.00000 0.00494 0.00494 0.30598 D95 -2.98256 0.00028 0.00000 0.00251 0.00247 -2.98008 D96 2.88180 -0.00022 0.00000 -0.00977 -0.00972 2.87208 D97 -0.40180 -0.00024 0.00000 -0.01220 -0.01219 -0.41399 Item Value Threshold Converged? Maximum Force 0.001400 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.191322 0.001800 NO RMS Displacement 0.047698 0.001200 NO Predicted change in Energy=-1.289370D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067652 -0.047151 -0.020801 2 8 0 -0.058743 -0.039900 1.195828 3 7 0 1.076848 -0.068286 -0.843460 4 6 0 0.717014 -0.221591 -2.201091 5 8 0 1.497981 -0.410952 -3.113434 6 6 0 -0.760426 -0.100668 -2.254210 7 1 0 -1.300068 -0.538462 -3.085391 8 6 0 -1.238228 -0.016624 -0.933971 9 1 0 -2.187453 -0.405643 -0.585072 10 6 0 2.407762 0.058634 -0.377690 11 6 0 2.823014 -0.645673 0.755702 12 6 0 4.131558 -0.494025 1.213010 13 6 0 5.026078 0.338606 0.538926 14 6 0 4.605369 1.028567 -0.599370 15 6 0 3.295918 0.897715 -1.057675 16 1 0 2.966710 1.424447 -1.945736 17 1 0 5.296434 1.674013 -1.132349 18 1 0 6.045360 0.446243 0.895518 19 1 0 4.453298 -1.036987 2.096051 20 1 0 2.125975 -1.294989 1.271079 21 6 0 -0.571074 2.590644 -0.817911 22 1 0 -0.056289 2.884143 0.086878 23 6 0 -1.848085 1.976095 -0.879405 24 1 0 -2.650262 2.026787 -0.155400 25 8 0 -2.249083 1.926351 -2.192982 26 6 0 -1.060139 1.876232 -2.877649 27 6 0 -0.065307 2.523290 -2.100869 28 1 0 0.933425 2.766658 -2.435740 29 1 0 -1.143204 1.839111 -3.955699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216684 0.000000 3 N 1.409644 2.334324 0.000000 4 C 2.323746 3.489107 1.412850 0.000000 5 O 3.485389 4.596826 2.334000 1.215786 0.000000 6 C 2.338999 3.521195 2.316645 1.483332 2.436174 7 H 3.339453 4.485342 3.301068 2.225087 2.801093 8 C 1.484944 2.434701 2.317421 2.338927 3.520283 9 H 2.222717 2.799425 3.291844 3.328862 4.469347 10 C 2.503245 2.927340 1.415762 2.502388 2.921045 11 C 3.052398 2.977448 2.437168 3.654819 4.096464 12 C 4.399472 4.214873 3.706963 4.836261 5.065643 13 C 5.138890 5.141030 4.203923 5.137076 5.133131 14 C 4.830014 5.110607 3.703123 4.387221 4.248363 15 C 3.644377 4.148632 2.429674 3.034962 3.028420 16 H 3.883082 4.600772 2.648554 2.799246 2.624761 17 H 5.742070 6.085707 4.574273 5.070169 4.764454 18 H 6.200968 6.130791 5.289130 6.198892 6.122511 19 H 5.089187 4.707770 4.580340 5.752401 6.022006 20 H 2.835146 2.520695 2.660215 3.897861 4.516620 21 C 2.801210 3.352222 3.128291 3.388366 4.308131 22 H 2.933293 3.127268 3.296417 3.934258 4.849268 23 C 2.828545 3.401849 3.568756 3.627177 4.678144 24 H 3.314998 3.579523 4.330602 4.536365 5.648049 25 O 3.656736 4.488626 4.106288 3.662165 4.511176 26 C 3.584133 4.611678 3.533524 2.831408 3.439591 27 C 3.306638 4.175907 3.098687 2.855949 3.475476 28 H 3.840782 4.695685 3.254663 3.005251 3.297757 29 H 4.494242 5.589719 4.272332 3.284136 3.570441 6 7 8 9 10 6 C 0.000000 7 H 1.083392 0.000000 8 C 1.406553 2.214667 0.000000 9 H 2.217078 2.656443 1.083556 0.000000 10 C 3.685664 4.629921 3.688951 4.623263 0.000000 11 C 4.711437 5.636070 4.443465 5.192308 1.397519 12 C 6.008981 6.926816 5.802762 6.570450 2.409820 13 C 6.440357 7.343367 6.444931 7.338413 2.788216 14 C 5.727602 6.596216 5.945755 6.942592 2.412340 15 C 4.345388 5.224684 4.627072 5.655922 1.398305 16 H 4.038896 4.832931 4.558712 5.636136 2.153284 17 H 6.410431 7.226566 6.752734 7.786723 3.394611 18 H 7.519217 8.412645 7.524090 8.408155 3.873425 19 H 6.854516 7.758678 6.528066 7.189338 3.391755 20 H 4.710136 5.593651 4.220702 4.779319 2.151776 21 C 3.056464 3.932455 2.693772 3.412423 3.934251 22 H 3.858186 4.829545 3.294474 3.976942 3.777681 23 C 2.717726 3.389645 2.084665 2.423732 4.694743 24 H 3.535895 4.121697 2.602987 2.513071 5.432003 25 O 2.515682 2.787890 2.526279 2.833261 5.335715 26 C 2.094430 2.435461 2.718916 3.425448 4.645406 27 C 2.718798 3.445032 3.031263 3.921708 3.893578 28 H 3.335213 4.041579 3.836410 4.819579 3.707106 29 H 2.608510 2.536709 3.547339 4.182164 5.346176 11 12 13 14 15 11 C 0.000000 12 C 1.394423 0.000000 13 C 2.422661 1.395646 0.000000 14 C 2.795727 2.414023 1.395980 0.000000 15 C 2.427761 2.791281 2.419751 1.393495 0.000000 16 H 3.406436 3.874930 3.404936 2.157457 1.083732 17 H 3.881171 3.399711 2.156285 1.085467 2.147156 18 H 3.405194 2.155816 1.085210 2.155775 3.402679 19 H 2.146506 1.085397 2.155220 3.399255 3.876673 20 H 1.083092 2.160389 3.408119 3.878774 3.405850 21 C 4.946699 5.979513 6.183913 5.411414 4.228134 22 H 4.604054 5.497114 5.702154 5.064104 4.061181 23 C 5.600572 6.799694 7.207437 6.528652 5.258845 24 H 6.158644 7.363432 7.890389 7.337420 6.119311 25 O 6.405951 7.627030 7.931722 7.094302 5.752743 26 C 5.885586 7.021776 7.146980 6.164988 4.821310 27 C 5.152157 6.140006 6.137065 5.128734 3.876671 28 H 5.039826 5.845809 5.611941 4.458294 3.312609 29 H 6.640958 7.744817 7.779023 6.705819 5.384289 16 17 18 19 20 16 H 0.000000 17 H 2.480221 0.000000 18 H 4.302057 2.486072 0.000000 19 H 4.960307 4.299183 2.485139 0.000000 20 H 4.295354 4.964197 4.305173 2.482655 0.000000 21 C 3.892033 5.946994 7.163204 6.848007 5.170695 22 H 3.924380 5.621617 6.620225 6.304634 4.861044 23 C 4.962221 7.155375 8.233910 7.592064 5.578326 24 H 5.926086 8.014291 8.900359 8.057066 5.990115 25 O 5.245716 7.623873 8.973702 8.491118 6.443437 26 C 4.157895 6.594922 8.171278 7.976373 6.117182 27 C 3.228723 5.514306 7.115667 7.120920 5.545359 28 H 2.485133 4.682793 6.527900 6.884356 5.626692 29 H 4.593832 7.033313 8.783498 8.730203 6.915874 21 22 23 24 25 21 C 0.000000 22 H 1.081567 0.000000 23 C 1.418524 2.229078 0.000000 24 H 2.253859 2.742709 1.081777 0.000000 25 O 2.268881 3.305067 1.374320 2.079128 0.000000 26 C 2.234299 3.288163 2.150304 3.156232 1.372905 27 C 1.380695 2.217326 2.229281 3.273127 2.265766 28 H 2.216273 2.712367 3.283895 4.311633 3.300516 29 H 3.276865 4.314615 3.158988 4.092520 2.082727 26 27 28 29 26 C 0.000000 27 C 1.418366 0.000000 28 H 2.227654 1.081126 0.000000 29 H 1.081882 2.251745 2.735509 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450565 1.407423 -0.383702 2 8 0 0.016310 2.448401 0.072486 3 7 0 -0.304216 0.237558 -0.604644 4 6 0 0.465028 -0.736776 -1.279242 5 8 0 0.033592 -1.783953 -1.721306 6 6 0 1.852804 -0.214475 -1.318628 7 1 0 2.535440 -0.575887 -2.078317 8 6 0 1.841549 1.091551 -0.796555 9 1 0 2.492241 1.898351 -1.112415 10 6 0 -1.647628 0.055056 -0.196823 11 6 0 -2.583561 1.074085 -0.393471 12 6 0 -3.898058 0.885952 0.032114 13 6 0 -4.283747 -0.312909 0.633615 14 6 0 -3.344399 -1.329569 0.814694 15 6 0 -2.023996 -1.148236 0.407902 16 1 0 -1.292884 -1.937490 0.538397 17 1 0 -3.637572 -2.266929 1.276912 18 1 0 -5.310184 -0.455947 0.955556 19 1 0 -4.624317 1.678871 -0.115915 20 1 0 -2.279656 1.999919 -0.866292 21 6 0 1.788433 0.126942 1.718026 22 1 0 1.069639 0.605662 2.369140 23 6 0 2.829741 0.783247 1.012935 24 1 0 3.315098 1.719145 1.255351 25 8 0 3.644445 -0.167768 0.446733 26 6 0 2.794187 -1.228294 0.253825 27 6 0 1.764986 -1.163518 1.227638 28 1 0 1.031251 -1.934300 1.418323 29 1 0 3.240248 -2.110615 -0.185502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9429021 0.3200237 0.2972534 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1307.8825043760 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.23D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.48D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.000518 0.002653 0.001718 Ang= -0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.730670913 A.U. after 14 cycles NFock= 14 Conv=0.56D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.18198017D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20487275639 words. Actual scratch disk usage= 16218509431 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1391421148D+00 E2= -0.3924098694D+00 alpha-beta T2 = 0.6894641614D+00 E2= -0.2083356914D+01 beta-beta T2 = 0.1391421148D+00 E2= -0.3924098694D+00 ANorm= 0.1402764553D+01 E2 = -0.2868176653D+01 EUMP2 = -0.81859884756547D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=6.64D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.15D-04 Max=1.45D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.78D-04 Max=1.02D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.67D-04 Max=6.20D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.50D-05 Max=2.17D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.72D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.37D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.77D-06 Max=1.18D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-06 Max=4.41D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.04D-07 Max=1.09D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.69D-07 Max=3.77D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.73D-08 Max=1.68D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.65D-08 Max=5.01D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.06D-08 Max=3.08D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.41D-09 Max=5.69D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.31D-09 Max=4.59D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.37D-10 Max=1.25D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.21D-10 Max=5.30D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.98D-11 Max=2.21D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.64D-11 Max=7.93D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000023502 -0.001896442 0.001102423 2 8 -0.000213926 0.000975718 -0.000225428 3 7 -0.000293947 0.000285150 -0.000186867 4 6 0.000269131 -0.001199960 -0.000584285 5 8 -0.000182254 0.001556503 0.000144270 6 6 -0.000596965 -0.000372162 0.001337368 7 1 0.000200892 -0.000391487 0.000199317 8 6 -0.000018880 -0.000477312 -0.001423883 9 1 0.000005112 -0.000049996 -0.000450188 10 6 0.000053349 0.000068244 0.000229719 11 6 0.000015327 0.000043970 -0.000123071 12 6 0.000015436 -0.000177964 -0.000034307 13 6 -0.000012804 -0.000042562 0.000110554 14 6 -0.000092319 0.000154333 -0.000223511 15 6 0.000095077 -0.000216010 0.000228456 16 1 0.000152175 -0.000134836 -0.000206644 17 1 -0.000032741 -0.000020017 -0.000010000 18 1 -0.000006020 0.000024483 0.000023878 19 1 -0.000031236 0.000009579 -0.000013310 20 1 -0.000067792 0.000068510 0.000069871 21 6 0.000295220 -0.000575420 -0.000203759 22 1 0.000013484 0.000197133 -0.000054948 23 6 -0.001111797 0.002425383 0.001136943 24 1 0.000149560 0.000147426 0.000473177 25 8 0.000089708 -0.002618971 0.000973730 26 6 0.001217037 0.002074221 -0.001452151 27 6 0.000349826 -0.000061866 -0.000673322 28 1 -0.000086097 0.000274482 0.000027316 29 1 -0.000151054 -0.000070133 -0.000191349 ------------------------------------------------------------------- Cartesian Forces: Max 0.002618971 RMS 0.000689869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000994284 RMS 0.000290377 Search for a saddle point. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- 0.00181 0.01109 0.01255 0.01365 0.01532 Eigenvalues --- 0.01821 0.01944 0.02006 0.02165 0.02188 Eigenvalues --- 0.02195 0.02208 0.02211 0.02217 0.02219 Eigenvalues --- 0.02222 0.02230 0.02884 0.03208 0.03423 Eigenvalues --- 0.04105 0.04158 0.04505 0.05300 0.05879 Eigenvalues --- 0.06674 0.07102 0.07649 0.07957 0.08361 Eigenvalues --- 0.08546 0.09397 0.13033 0.14870 0.15218 Eigenvalues --- 0.15638 0.15879 0.15991 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16583 0.21243 0.22000 Eigenvalues --- 0.22001 0.23511 0.24932 0.24988 0.25002 Eigenvalues --- 0.25020 0.30432 0.31803 0.34213 0.34791 Eigenvalues --- 0.35587 0.35591 0.35601 0.35926 0.35980 Eigenvalues --- 0.35994 0.36013 0.36142 0.36153 0.36185 Eigenvalues --- 0.36209 0.38531 0.41056 0.41640 0.42198 Eigenvalues --- 0.42618 0.42705 0.43474 0.44810 0.46685 Eigenvalues --- 0.46908 0.47240 0.47448 0.49255 1.00338 Eigenvalues --- 1.00700 Eigenvectors required to have negative eigenvalues: D39 D38 D37 D23 D50 1 0.19628 0.19441 0.19117 0.18610 0.18494 D36 D35 D49 D24 D34 1 0.18372 0.18185 0.18159 0.18079 0.17861 RFO step: Lambda0=2.211661917D-03 Lambda=-2.11517677D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02526991 RMS(Int)= 0.00016773 Iteration 2 RMS(Cart)= 0.00024055 RMS(Int)= 0.00001331 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29920 -0.00022 0.00000 -0.00063 -0.00063 2.29856 R2 2.66384 0.00009 0.00000 0.00099 0.00100 2.66484 R3 2.80614 0.00006 0.00000 0.00098 0.00098 2.80712 R4 2.66990 0.00014 0.00000 0.00102 0.00102 2.67092 R5 2.67540 0.00008 0.00000 0.00039 0.00039 2.67579 R6 2.29750 -0.00047 0.00000 -0.00076 -0.00076 2.29674 R7 2.80309 -0.00000 0.00000 0.00014 0.00013 2.80322 R8 2.04731 -0.00009 0.00000 0.00008 0.00008 2.04739 R9 2.65800 -0.00055 0.00000 -0.00081 -0.00083 2.65717 R10 3.95790 0.00079 0.00000 0.00394 0.00393 3.96183 R11 2.04762 -0.00013 0.00000 -0.00016 -0.00016 2.04746 R12 3.93945 0.00099 0.00000 0.00533 0.00533 3.94478 R13 2.64093 -0.00011 0.00000 -0.00007 -0.00007 2.64086 R14 2.64241 -0.00005 0.00000 -0.00016 -0.00016 2.64226 R15 2.63508 -0.00007 0.00000 -0.00007 -0.00007 2.63501 R16 2.04675 0.00004 0.00000 0.00015 0.00015 2.04690 R17 2.63739 0.00002 0.00000 0.00019 0.00019 2.63758 R18 2.05110 -0.00002 0.00000 -0.00002 -0.00002 2.05108 R19 2.63802 0.00015 0.00000 0.00035 0.00035 2.63837 R20 2.05075 0.00000 0.00000 0.00005 0.00005 2.05080 R21 2.63332 -0.00013 0.00000 -0.00007 -0.00007 2.63326 R22 2.05124 -0.00003 0.00000 -0.00003 -0.00003 2.05120 R23 2.04796 0.00006 0.00000 0.00019 0.00019 2.04815 R24 2.04387 0.00001 0.00000 -0.00002 -0.00002 2.04385 R25 2.68062 0.00049 0.00000 0.00085 0.00086 2.68148 R26 2.60914 0.00074 0.00000 0.00029 0.00030 2.60944 R27 2.04426 0.00021 0.00000 0.00046 0.00046 2.04472 R28 2.59709 -0.00006 0.00000 0.00047 0.00048 2.59757 R29 2.59441 0.00074 0.00000 0.00072 0.00072 2.59514 R30 2.68032 -0.00005 0.00000 -0.00017 -0.00017 2.68015 R31 2.04446 0.00020 0.00000 0.00035 0.00035 2.04481 R32 2.04303 -0.00003 0.00000 0.00010 0.00010 2.04313 A1 2.18672 0.00038 0.00000 0.00084 0.00078 2.18749 A2 2.24027 -0.00016 0.00000 -0.00120 -0.00125 2.23902 A3 1.85610 -0.00022 0.00000 0.00010 0.00003 1.85613 A4 1.93438 0.00011 0.00000 0.00126 0.00125 1.93563 A5 2.17719 -0.00018 0.00000 -0.00091 -0.00090 2.17629 A6 2.17157 0.00008 0.00000 -0.00033 -0.00033 2.17124 A7 2.18265 0.00012 0.00000 0.00090 0.00091 2.18356 A8 1.85380 -0.00021 0.00000 -0.00079 -0.00082 1.85298 A9 2.24673 0.00009 0.00000 -0.00010 -0.00009 2.24664 A10 2.08364 -0.00002 0.00000 0.00058 0.00058 2.08422 A11 1.88557 0.00018 0.00000 0.00165 0.00165 1.88722 A12 1.80302 -0.00038 0.00000 0.00104 0.00106 1.80408 A13 2.18348 -0.00009 0.00000 -0.00352 -0.00352 2.17996 A14 1.65266 -0.00004 0.00000 -0.00002 0.00000 1.65266 A15 1.74608 0.00026 0.00000 0.00137 0.00133 1.74741 A16 1.88410 0.00015 0.00000 -0.00022 -0.00022 1.88388 A17 2.07736 -0.00013 0.00000 -0.00344 -0.00344 2.07392 A18 1.80716 -0.00018 0.00000 0.00843 0.00845 1.81561 A19 2.18752 -0.00004 0.00000 0.00067 0.00066 2.18818 A20 1.75286 0.00013 0.00000 -0.00035 -0.00039 1.75247 A21 1.64936 0.00004 0.00000 -0.00180 -0.00178 1.64758 A22 2.09550 -0.00033 0.00000 -0.00097 -0.00097 2.09453 A23 2.08393 0.00033 0.00000 0.00096 0.00095 2.08488 A24 2.10374 -0.00000 0.00000 0.00003 0.00003 2.10377 A25 2.08289 0.00006 0.00000 0.00018 0.00018 2.08306 A26 2.09072 -0.00005 0.00000 0.00014 0.00014 2.09086 A27 2.10956 -0.00001 0.00000 -0.00033 -0.00033 2.10923 A28 2.10359 -0.00005 0.00000 -0.00015 -0.00015 2.10344 A29 2.08355 -0.00000 0.00000 -0.00020 -0.00021 2.08335 A30 2.09601 0.00005 0.00000 0.00036 0.00036 2.09637 A31 2.08925 -0.00001 0.00000 -0.00007 -0.00008 2.08918 A32 2.09724 -0.00000 0.00000 0.00002 0.00002 2.09726 A33 2.09668 0.00001 0.00000 0.00005 0.00005 2.09673 A34 2.10014 -0.00005 0.00000 0.00003 0.00003 2.10017 A35 2.09717 0.00005 0.00000 0.00029 0.00029 2.09746 A36 2.08587 -0.00000 0.00000 -0.00032 -0.00032 2.08555 A37 2.08664 0.00005 0.00000 -0.00002 -0.00002 2.08662 A38 2.09116 0.00008 0.00000 0.00062 0.00062 2.09178 A39 2.10519 -0.00013 0.00000 -0.00066 -0.00066 2.10453 A40 2.19236 -0.00001 0.00000 -0.00012 -0.00013 2.19223 A41 2.23473 -0.00022 0.00000 -0.00039 -0.00040 2.23433 A42 1.84248 0.00026 0.00000 0.00165 0.00164 1.84412 A43 1.72328 0.00047 0.00000 -0.00376 -0.00376 1.71953 A44 1.85380 -0.00009 0.00000 0.00116 0.00117 1.85498 A45 1.59654 -0.00089 0.00000 -0.00615 -0.00616 1.59038 A46 2.23730 0.00013 0.00000 0.00293 0.00293 2.24023 A47 1.89630 -0.00026 0.00000 0.00054 0.00052 1.89682 A48 2.00979 0.00031 0.00000 0.00077 0.00076 2.01055 A49 1.79804 0.00048 0.00000 0.00327 0.00323 1.80128 A50 1.58073 -0.00092 0.00000 -0.01111 -0.01111 1.56962 A51 1.73880 0.00064 0.00000 0.00550 0.00549 1.74429 A52 1.84961 -0.00013 0.00000 -0.00082 -0.00081 1.84880 A53 1.89404 -0.00005 0.00000 0.00097 0.00097 1.89500 A54 2.01717 0.00022 0.00000 0.00307 0.00307 2.02023 A55 2.23346 -0.00002 0.00000 -0.00129 -0.00129 2.23217 A56 1.84857 -0.00009 0.00000 0.00058 0.00057 1.84914 A57 2.23348 -0.00006 0.00000 -0.00007 -0.00007 2.23341 A58 2.19075 0.00014 0.00000 0.00009 0.00009 2.19084 D1 3.02765 0.00039 0.00000 0.03448 0.03451 3.06216 D2 -0.12311 0.00042 0.00000 0.03641 0.03643 -0.08668 D3 -0.12766 -0.00002 0.00000 0.01523 0.01524 -0.11242 D4 3.00477 0.00001 0.00000 0.01716 0.01716 3.02192 D5 -3.09593 -0.00028 0.00000 -0.03229 -0.03229 -3.12822 D6 -0.45962 -0.00029 0.00000 -0.03707 -0.03705 -0.49666 D7 1.33911 -0.00041 0.00000 -0.03525 -0.03522 1.30389 D8 0.05994 0.00015 0.00000 -0.01228 -0.01228 0.04766 D9 2.69626 0.00013 0.00000 -0.01705 -0.01704 2.67922 D10 -1.78820 0.00002 0.00000 -0.01524 -0.01522 -1.80342 D11 -3.00113 -0.00046 0.00000 -0.00686 -0.00687 -3.00800 D12 0.14281 -0.00012 0.00000 -0.01232 -0.01232 0.13049 D13 0.14959 -0.00048 0.00000 -0.00878 -0.00878 0.14082 D14 -2.98965 -0.00014 0.00000 -0.01424 -0.01423 -3.00388 D15 0.77113 -0.00027 0.00000 -0.01710 -0.01709 0.75404 D16 -2.36516 -0.00038 0.00000 -0.02142 -0.02142 -2.38658 D17 -2.38085 -0.00024 0.00000 -0.01490 -0.01491 -2.39576 D18 0.76605 -0.00036 0.00000 -0.01923 -0.01923 0.74681 D19 -2.74242 0.00011 0.00000 0.00749 0.00749 -2.73493 D20 -0.10118 0.00021 0.00000 0.00415 0.00415 -0.09703 D21 1.73830 0.00041 0.00000 0.00663 0.00660 1.74490 D22 0.40164 0.00047 0.00000 0.00176 0.00177 0.40341 D23 3.04289 0.00057 0.00000 -0.00158 -0.00157 3.04131 D24 -1.40082 0.00076 0.00000 0.00090 0.00088 -1.39995 D25 0.02539 -0.00021 0.00000 0.00499 0.00500 0.03039 D26 -2.57070 -0.00017 0.00000 0.01167 0.01168 -2.55902 D27 1.91131 -0.00031 0.00000 0.01400 0.01402 1.92533 D28 2.63070 -0.00008 0.00000 0.00303 0.00303 2.63373 D29 0.03460 -0.00003 0.00000 0.00971 0.00972 0.04432 D30 -1.76657 -0.00017 0.00000 0.01204 0.01205 -1.75452 D31 -1.85373 0.00005 0.00000 0.00283 0.00283 -1.85090 D32 1.83337 0.00009 0.00000 0.00951 0.00951 1.84288 D33 0.03219 -0.00005 0.00000 0.01184 0.01185 0.04404 D34 -2.62348 0.00002 0.00000 -0.01547 -0.01543 -2.63892 D35 -0.72286 -0.00017 0.00000 -0.01614 -0.01614 -0.73900 D36 1.62001 0.00010 0.00000 -0.01495 -0.01495 1.60506 D37 1.53585 0.00014 0.00000 -0.01633 -0.01630 1.51955 D38 -2.84671 -0.00004 0.00000 -0.01700 -0.01701 -2.86372 D39 -0.50384 0.00023 0.00000 -0.01581 -0.01582 -0.51966 D40 -0.67908 0.00018 0.00000 -0.01297 -0.01295 -0.69202 D41 1.22154 0.00000 0.00000 -0.01364 -0.01365 1.20789 D42 -2.71877 0.00027 0.00000 -0.01246 -0.01246 -2.73123 D43 0.65342 0.00070 0.00000 -0.00839 -0.00840 0.64502 D44 -1.68734 0.00033 0.00000 -0.01027 -0.01027 -1.69761 D45 2.55798 0.00032 0.00000 -0.00920 -0.00920 2.54878 D46 -1.29283 0.00054 0.00000 -0.01051 -0.01052 -1.30335 D47 2.64960 0.00018 0.00000 -0.01239 -0.01239 2.63720 D48 0.61174 0.00016 0.00000 -0.01132 -0.01132 0.60041 D49 2.77055 0.00054 0.00000 -0.01060 -0.01060 2.75995 D50 0.42979 0.00017 0.00000 -0.01248 -0.01247 0.41731 D51 -1.60807 0.00016 0.00000 -0.01141 -0.01140 -1.61947 D52 -3.12492 -0.00007 0.00000 -0.00261 -0.00261 -3.12753 D53 0.00912 -0.00012 0.00000 -0.00465 -0.00465 0.00447 D54 0.01130 0.00005 0.00000 0.00177 0.00177 0.01307 D55 -3.13784 0.00000 0.00000 -0.00027 -0.00028 -3.13811 D56 3.13780 0.00004 0.00000 0.00186 0.00187 3.13966 D57 -0.02465 -0.00006 0.00000 -0.00111 -0.00111 -0.02576 D58 0.00154 -0.00007 0.00000 -0.00248 -0.00248 -0.00094 D59 3.12228 -0.00018 0.00000 -0.00545 -0.00546 3.11682 D60 -0.01410 0.00001 0.00000 0.00029 0.00029 -0.01381 D61 3.13640 -0.00003 0.00000 -0.00093 -0.00093 3.13546 D62 3.13512 0.00006 0.00000 0.00235 0.00235 3.13747 D63 0.00243 0.00002 0.00000 0.00113 0.00113 0.00357 D64 0.00405 -0.00006 0.00000 -0.00160 -0.00160 0.00244 D65 -3.13321 -0.00003 0.00000 -0.00080 -0.00080 -3.13401 D66 3.13667 -0.00001 0.00000 -0.00038 -0.00038 3.13629 D67 -0.00059 0.00002 0.00000 0.00043 0.00043 -0.00016 D68 0.00900 0.00004 0.00000 0.00088 0.00088 0.00988 D69 -3.13595 0.00007 0.00000 0.00200 0.00200 -3.13395 D70 -3.13693 0.00001 0.00000 0.00007 0.00007 -3.13686 D71 0.00131 0.00004 0.00000 0.00119 0.00119 0.00250 D72 -0.01175 0.00003 0.00000 0.00115 0.00115 -0.01060 D73 -3.13231 0.00013 0.00000 0.00413 0.00413 -3.12818 D74 3.13318 -0.00001 0.00000 0.00003 0.00003 3.13321 D75 0.01262 0.00010 0.00000 0.00301 0.00301 0.01563 D76 -1.63755 -0.00051 0.00000 -0.00446 -0.00447 -1.64202 D77 0.43428 -0.00009 0.00000 -0.00473 -0.00473 0.42955 D78 2.99540 0.00033 0.00000 0.00335 0.00336 2.99875 D79 1.33884 -0.00034 0.00000 0.00233 0.00231 1.34115 D80 -2.87251 0.00008 0.00000 0.00205 0.00204 -2.87047 D81 -0.31139 0.00050 0.00000 0.01013 0.01013 -0.30126 D82 2.97423 0.00004 0.00000 0.00384 0.00383 2.97806 D83 -0.01817 0.00001 0.00000 -0.00045 -0.00045 -0.01862 D84 0.00321 -0.00016 0.00000 -0.00321 -0.00321 0.00000 D85 -2.98919 -0.00019 0.00000 -0.00750 -0.00749 -2.99668 D86 -1.25002 -0.00079 0.00000 -0.00652 -0.00652 -1.25654 D87 0.49065 -0.00062 0.00000 -0.01258 -0.01259 0.47806 D88 3.13591 -0.00030 0.00000 -0.00486 -0.00487 3.13104 D89 1.26388 0.00076 0.00000 0.01229 0.01228 1.27616 D90 -0.48758 0.00040 0.00000 0.01021 0.01021 -0.47736 D91 -3.13344 0.00018 0.00000 0.00625 0.00624 -3.12721 D92 -1.33231 0.00049 0.00000 0.00518 0.00520 -1.32710 D93 1.66481 0.00049 0.00000 0.00932 0.00933 1.67414 D94 0.30598 -0.00029 0.00000 -0.00463 -0.00462 0.30136 D95 -2.98008 -0.00029 0.00000 -0.00049 -0.00050 -2.98058 D96 2.87208 0.00006 0.00000 0.00173 0.00174 2.87381 D97 -0.41399 0.00006 0.00000 0.00587 0.00586 -0.40813 Item Value Threshold Converged? Maximum Force 0.000994 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.109115 0.001800 NO RMS Displacement 0.025270 0.001200 NO Predicted change in Energy=-1.920376D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.056068 -0.034380 -0.021338 2 8 0 -0.046920 0.003086 1.194399 3 7 0 1.088171 -0.057347 -0.845213 4 6 0 0.728311 -0.204779 -2.204050 5 8 0 1.508481 -0.387292 -3.117929 6 6 0 -0.750192 -0.095185 -2.254026 7 1 0 -1.288859 -0.537670 -3.083407 8 6 0 -1.228083 -0.017920 -0.933871 9 1 0 -2.169290 -0.423827 -0.582760 10 6 0 2.419797 0.060670 -0.378515 11 6 0 2.824451 -0.635788 0.763483 12 6 0 4.134338 -0.496369 1.220729 13 6 0 5.040550 0.316689 0.538218 14 6 0 4.630565 0.997654 -0.609595 15 6 0 3.320232 0.878184 -1.068379 16 1 0 3.000959 1.395133 -1.965890 17 1 0 5.330877 1.626391 -1.150383 18 1 0 6.060622 0.415505 0.895182 19 1 0 4.447278 -1.032682 2.110955 20 1 0 2.117829 -1.268312 1.286796 21 6 0 -0.613878 2.600599 -0.811094 22 1 0 -0.114030 2.905666 0.098219 23 6 0 -1.880174 1.964481 -0.884223 24 1 0 -2.691318 1.999197 -0.168956 25 8 0 -2.264665 1.899357 -2.202322 26 6 0 -1.068894 1.880976 -2.877386 27 6 0 -0.095067 2.546255 -2.089625 28 1 0 0.900508 2.813972 -2.415361 29 1 0 -1.138800 1.844324 -3.956573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216348 0.000000 3 N 1.410171 2.334973 0.000000 4 C 2.325622 3.491940 1.413390 0.000000 5 O 3.487297 4.600852 2.334687 1.215382 0.000000 6 C 2.338890 3.520779 2.316412 1.483401 2.435828 7 H 3.339063 4.487142 3.300074 2.225547 2.801592 8 C 1.485465 2.434156 2.318285 2.340031 3.520700 9 H 2.220939 2.800893 3.288501 3.327559 4.467036 10 C 2.503301 2.926101 1.415967 2.502831 2.921568 11 C 3.045492 2.972982 2.436630 3.658664 4.105957 12 C 4.394959 4.211065 3.706750 4.838921 5.072571 13 C 5.139247 5.139190 4.204175 5.136863 5.132106 14 C 4.834839 5.111010 3.703660 4.383573 4.237596 15 C 3.650818 4.150142 2.430457 3.029953 3.014055 16 H 3.894895 4.605952 2.650353 2.789510 2.594556 17 H 5.749094 6.087186 4.574786 5.064288 4.747301 18 H 6.201315 6.128760 5.289408 6.198672 6.121399 19 H 5.081673 4.702202 4.579718 5.756336 6.032768 20 H 2.821281 2.512196 2.659342 3.904852 4.533112 21 C 2.806774 3.330243 3.156392 3.407630 4.330518 22 H 2.943047 3.103399 3.333887 3.960410 4.880546 23 C 2.840313 3.395373 3.591709 3.640305 4.690763 24 H 3.331931 3.582741 4.355597 4.548953 5.659512 25 O 3.657039 4.477940 4.112413 3.658593 4.505967 26 C 3.584887 4.598949 3.541151 2.834379 3.441768 27 C 3.307417 4.153894 3.118870 2.873888 3.497781 28 H 3.841809 4.672159 3.277965 3.031033 3.333365 29 H 4.493096 5.578070 4.272740 3.279675 3.562518 6 7 8 9 10 6 C 0.000000 7 H 1.083433 0.000000 8 C 1.406115 2.212315 0.000000 9 H 2.216974 2.653554 1.083471 0.000000 10 C 3.686551 4.629101 3.690748 4.619109 0.000000 11 C 4.709106 5.632717 4.436868 5.176364 1.397482 12 C 6.007787 6.923753 5.798859 6.556947 2.409881 13 C 6.441968 7.342173 6.447849 7.333944 2.788242 14 C 5.731579 6.596707 5.954855 6.946895 2.412226 15 C 4.349892 5.225773 4.637700 5.662677 1.398223 16 H 4.046629 4.836022 4.576743 5.652711 2.153671 17 H 6.415704 7.227769 6.765397 7.796031 3.394356 18 H 7.521004 8.411455 7.527185 8.403585 3.873477 19 H 6.851690 7.754334 6.520002 7.169782 3.391690 20 H 4.705230 5.589099 4.205944 4.752660 2.151892 21 C 3.060700 3.932904 2.692390 3.408606 3.980144 22 H 3.865601 4.833170 3.294493 3.971568 3.839474 23 C 2.719456 3.383315 2.087487 2.424558 4.729691 24 H 3.535806 4.110548 2.606705 2.512925 5.470401 25 O 2.504896 2.769045 2.521790 2.833596 5.352684 26 C 2.096512 2.437350 2.721837 3.433409 4.661420 27 C 2.726430 3.453018 3.032241 3.923573 3.928176 28 H 3.348736 4.058708 3.839964 4.823425 3.746686 29 H 2.609861 2.541423 3.551429 4.193928 5.352339 11 12 13 14 15 11 C 0.000000 12 C 1.394387 0.000000 13 C 2.422612 1.395745 0.000000 14 C 2.795625 2.414215 1.396164 0.000000 15 C 2.427679 2.791448 2.419902 1.393459 0.000000 16 H 3.406650 3.875160 3.404927 2.157114 1.083834 17 H 3.881045 3.399999 2.156614 1.085449 2.146912 18 H 3.405197 2.155938 1.085235 2.155995 3.402849 19 H 2.146340 1.085387 2.155522 3.399596 3.876830 20 H 1.083171 2.160224 3.408063 3.878756 3.405888 21 C 4.977509 6.022048 6.245754 5.487642 4.302340 22 H 4.649639 5.557203 5.784989 5.162625 4.155213 23 C 5.622261 6.830882 7.254996 6.587859 5.315842 24 H 6.183550 7.399233 7.944350 7.403189 6.180968 25 O 6.412649 7.642252 7.961254 7.134006 5.789620 26 C 5.894757 7.037041 7.172074 6.197336 4.852064 27 C 5.175829 6.172833 6.184746 5.188473 3.935692 28 H 5.070251 5.885335 5.665686 4.524724 3.378861 29 H 6.643586 7.751728 7.792380 6.723443 5.399820 16 17 18 19 20 16 H 0.000000 17 H 2.479325 0.000000 18 H 4.301969 2.486585 0.000000 19 H 4.960523 4.299738 2.485605 0.000000 20 H 4.295792 4.964155 4.305139 2.482155 0.000000 21 C 3.981677 6.033598 7.227376 6.881453 5.179946 22 H 4.030561 5.730844 6.705399 6.353521 4.880165 23 C 5.031861 7.223877 8.283830 7.615164 5.581066 24 H 5.999657 8.090599 8.957506 8.083924 5.993640 25 O 5.294993 7.672897 9.005929 8.500082 6.435397 26 C 4.198878 6.633584 8.198163 7.987559 6.116668 27 C 3.305416 5.582938 7.165311 7.147486 5.554102 28 H 2.574301 4.758014 6.583245 6.918372 5.643836 29 H 4.615431 7.055418 8.798450 8.734777 6.912818 21 22 23 24 25 21 C 0.000000 22 H 1.081557 0.000000 23 C 1.418978 2.229414 0.000000 24 H 2.256055 2.745083 1.082020 0.000000 25 O 2.269880 3.306112 1.374576 2.080042 0.000000 26 C 2.234828 3.288766 2.153566 3.159403 1.373287 27 C 1.380854 2.217250 2.231156 3.275478 2.266789 28 H 2.216430 2.712154 3.286063 4.314094 3.301549 29 H 3.277427 4.314851 3.162816 4.096381 2.085185 26 27 28 29 26 C 0.000000 27 C 1.418274 0.000000 28 H 2.227665 1.081178 0.000000 29 H 1.082069 2.251129 2.733922 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445673 1.389468 -0.409588 2 8 0 0.022069 2.433268 0.049263 3 7 0 -0.312147 0.215763 -0.601176 4 6 0 0.454825 -0.779747 -1.248004 5 8 0 0.022624 -1.839631 -1.656660 6 6 0 1.840959 -0.255543 -1.313756 7 1 0 2.518123 -0.635087 -2.069548 8 6 0 1.832667 1.065099 -0.831059 9 1 0 2.472428 1.865571 -1.182997 10 6 0 -1.657886 0.049783 -0.193253 11 6 0 -2.583569 1.075326 -0.403796 12 6 0 -3.901347 0.903912 0.018571 13 6 0 -4.300348 -0.285087 0.631093 14 6 0 -3.371347 -1.309185 0.824631 15 6 0 -2.048051 -1.144529 0.420276 16 1 0 -1.326385 -1.941476 0.557278 17 1 0 -3.674942 -2.239767 1.293724 18 1 0 -5.329112 -0.415068 0.951226 19 1 0 -4.619161 1.702518 -0.139659 20 1 0 -2.269016 1.994317 -0.883141 21 6 0 1.832464 0.188334 1.714575 22 1 0 1.131179 0.691727 2.366157 23 6 0 2.862745 0.815810 0.967384 24 1 0 3.358434 1.756870 1.166039 25 8 0 3.656781 -0.157380 0.408932 26 6 0 2.801299 -1.223726 0.278641 27 6 0 1.794316 -1.119079 1.271887 28 1 0 1.064598 -1.880687 1.509399 29 1 0 3.232692 -2.124325 -0.138126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9480793 0.3181344 0.2949398 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1306.4994662918 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.23D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.79D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999921 0.012484 -0.001525 0.000836 Ang= 1.44 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= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.730895147 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.18298155D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20465167029 words. Actual scratch disk usage= 16201418933 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1391500237D+00 E2= -0.3923615690D+00 alpha-beta T2 = 0.6895548035D+00 E2= -0.2083249426D+01 beta-beta T2 = 0.1391500237D+00 E2= -0.3923615690D+00 ANorm= 0.1402802499D+01 E2 = -0.2867972564D+01 EUMP2 = -0.81859886771102D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=6.59D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.14D-04 Max=1.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.77D-04 Max=9.75D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.67D-04 Max=5.99D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.50D-05 Max=2.20D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.72D-05 Max=1.14D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.35D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.78D-06 Max=1.13D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.04D-07 Max=1.06D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.70D-07 Max=3.91D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.78D-08 Max=1.67D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.68D-08 Max=4.73D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.07D-08 Max=2.80D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.53D-09 Max=6.30D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.41D-09 Max=5.23D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=5.73D-10 Max=1.30D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.26D-10 Max=5.56D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.96D-11 Max=2.25D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.59D-11 Max=7.88D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000041451 0.000830148 -0.000064840 2 8 -0.000053779 -0.000453769 0.000301933 3 7 0.000074379 0.000261022 0.000292609 4 6 -0.000673060 -0.002042026 0.000291141 5 8 0.000102511 0.001623572 -0.000188654 6 6 -0.000381189 -0.001029577 0.001373935 7 1 0.000413556 -0.000141138 -0.000041158 8 6 0.000612125 -0.001595920 -0.001276614 9 1 -0.000270474 0.000185455 -0.000636004 10 6 -0.000138194 0.000149966 -0.000111228 11 6 0.000023666 0.000061444 0.000096462 12 6 -0.000023640 -0.000036808 -0.000063234 13 6 0.000012024 -0.000030403 0.000000164 14 6 -0.000036762 -0.000024073 0.000003262 15 6 0.000136818 -0.000010153 0.000022460 16 1 0.000027301 -0.000009787 -0.000023350 17 1 -0.000013722 -0.000006030 0.000022088 18 1 -0.000015472 0.000015051 0.000016319 19 1 0.000002069 0.000004882 -0.000022163 20 1 0.000030905 0.000050890 0.000019492 21 6 -0.000530481 -0.000391517 -0.000125211 22 1 -0.000060709 0.000127284 -0.000044580 23 6 -0.000020358 0.001900795 -0.000089005 24 1 0.000384469 0.000085737 0.000303804 25 8 -0.000251313 -0.000404719 0.001040593 26 6 0.001000171 0.001606376 -0.000471285 27 6 0.000022192 -0.000596760 -0.000754535 28 1 0.000055868 0.000079363 0.000106239 29 1 -0.000470351 -0.000209306 0.000021357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002042026 RMS 0.000563876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282563 RMS 0.000239712 Search for a saddle point. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00155 0.01050 0.01298 0.01403 0.01509 Eigenvalues --- 0.01922 0.01977 0.02064 0.02166 0.02191 Eigenvalues --- 0.02205 0.02209 0.02216 0.02216 0.02220 Eigenvalues --- 0.02221 0.02235 0.02828 0.03221 0.03498 Eigenvalues --- 0.04083 0.04183 0.04510 0.05288 0.05926 Eigenvalues --- 0.06688 0.07102 0.07642 0.07880 0.08399 Eigenvalues --- 0.08537 0.09398 0.13021 0.14871 0.15107 Eigenvalues --- 0.15644 0.15855 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16004 0.16573 0.21230 0.22000 Eigenvalues --- 0.22001 0.23512 0.24932 0.24986 0.24992 Eigenvalues --- 0.25014 0.30444 0.31809 0.34216 0.34794 Eigenvalues --- 0.35587 0.35591 0.35601 0.35926 0.35980 Eigenvalues --- 0.35994 0.36014 0.36142 0.36155 0.36185 Eigenvalues --- 0.36210 0.38538 0.41057 0.41639 0.42201 Eigenvalues --- 0.42619 0.42705 0.43482 0.44804 0.46685 Eigenvalues --- 0.46909 0.47240 0.47447 0.49261 1.00322 Eigenvalues --- 1.00698 Eigenvectors required to have negative eigenvalues: D28 D31 D43 D49 D44 1 -0.20508 -0.20205 0.18840 0.18776 0.18768 D50 D45 D51 D17 D18 1 0.18705 0.18301 0.18238 0.17558 0.17451 RFO step: Lambda0=1.628723983D-03 Lambda=-1.93182134D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03705146 RMS(Int)= 0.00034770 Iteration 2 RMS(Cart)= 0.00071383 RMS(Int)= 0.00004338 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00004338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29856 0.00029 0.00000 0.00099 0.00099 2.29956 R2 2.66484 -0.00022 0.00000 -0.00146 -0.00149 2.66335 R3 2.80712 0.00012 0.00000 0.00026 0.00023 2.80736 R4 2.67092 0.00019 0.00000 0.00044 0.00045 2.67137 R5 2.67579 0.00001 0.00000 -0.00032 -0.00032 2.67547 R6 2.29674 -0.00004 0.00000 0.00038 0.00038 2.29712 R7 2.80322 -0.00033 0.00000 -0.00220 -0.00217 2.80106 R8 2.04739 -0.00012 0.00000 -0.00051 -0.00051 2.04688 R9 2.65717 -0.00113 0.00000 -0.00378 -0.00376 2.65342 R10 3.96183 0.00090 0.00000 0.02651 0.02652 3.98835 R11 2.04746 -0.00004 0.00000 -0.00023 -0.00023 2.04724 R12 3.94478 0.00128 0.00000 0.03420 0.03419 3.97897 R13 2.64086 0.00005 0.00000 0.00018 0.00018 2.64104 R14 2.64226 0.00008 0.00000 0.00047 0.00047 2.64273 R15 2.63501 -0.00006 0.00000 -0.00013 -0.00013 2.63488 R16 2.04690 -0.00004 0.00000 -0.00016 -0.00016 2.04674 R17 2.63758 -0.00006 0.00000 -0.00027 -0.00027 2.63731 R18 2.05108 -0.00002 0.00000 -0.00005 -0.00005 2.05104 R19 2.63837 -0.00003 0.00000 -0.00012 -0.00012 2.63825 R20 2.05080 -0.00001 0.00000 -0.00002 -0.00002 2.05078 R21 2.63326 -0.00003 0.00000 -0.00006 -0.00006 2.63320 R22 2.05120 -0.00002 0.00000 -0.00006 -0.00006 2.05114 R23 2.04815 0.00001 0.00000 -0.00004 -0.00004 2.04811 R24 2.04385 -0.00003 0.00000 -0.00013 -0.00013 2.04371 R25 2.68148 -0.00050 0.00000 -0.00206 -0.00205 2.67944 R26 2.60944 0.00031 0.00000 0.00129 0.00131 2.61075 R27 2.04472 -0.00008 0.00000 -0.00034 -0.00034 2.04438 R28 2.59757 -0.00045 0.00000 -0.00198 -0.00203 2.59554 R29 2.59514 0.00040 0.00000 0.00142 0.00140 2.59654 R30 2.68015 -0.00054 0.00000 -0.00248 -0.00248 2.67767 R31 2.04481 0.00002 0.00000 0.00012 0.00012 2.04493 R32 2.04313 0.00004 0.00000 0.00009 0.00009 2.04322 A1 2.18749 0.00012 0.00000 -0.00034 -0.00041 2.18708 A2 2.23902 0.00001 0.00000 0.00009 0.00002 2.23904 A3 1.85613 -0.00013 0.00000 -0.00016 -0.00010 1.85603 A4 1.93563 -0.00022 0.00000 -0.00097 -0.00103 1.93460 A5 2.17629 0.00007 0.00000 -0.00037 -0.00062 2.17567 A6 2.17124 0.00015 0.00000 0.00109 0.00084 2.17208 A7 2.18356 -0.00001 0.00000 -0.00078 -0.00101 2.18255 A8 1.85298 0.00003 0.00000 0.00041 0.00046 1.85343 A9 2.24664 -0.00002 0.00000 0.00046 0.00023 2.24687 A10 2.08422 0.00003 0.00000 0.00597 0.00578 2.09000 A11 1.88722 0.00011 0.00000 0.00017 0.00012 1.88734 A12 1.80408 -0.00052 0.00000 -0.01874 -0.01873 1.78534 A13 2.17996 0.00001 0.00000 0.00637 0.00631 2.18627 A14 1.65266 0.00009 0.00000 -0.00432 -0.00429 1.64838 A15 1.74741 0.00010 0.00000 -0.00100 -0.00103 1.74638 A16 1.88388 0.00021 0.00000 0.00051 0.00050 1.88438 A17 2.07392 0.00014 0.00000 0.00474 0.00470 2.07862 A18 1.81561 -0.00054 0.00000 -0.01569 -0.01573 1.79988 A19 2.18818 -0.00025 0.00000 0.00188 0.00184 2.19002 A20 1.75247 0.00011 0.00000 -0.00110 -0.00111 1.75137 A21 1.64758 0.00020 0.00000 0.00246 0.00250 1.65008 A22 2.09453 -0.00010 0.00000 -0.00070 -0.00070 2.09383 A23 2.08488 0.00019 0.00000 0.00122 0.00122 2.08610 A24 2.10377 -0.00009 0.00000 -0.00052 -0.00052 2.10325 A25 2.08306 0.00005 0.00000 0.00029 0.00029 2.08335 A26 2.09086 -0.00000 0.00000 -0.00042 -0.00042 2.09043 A27 2.10923 -0.00005 0.00000 0.00015 0.00015 2.10937 A28 2.10344 0.00002 0.00000 0.00005 0.00005 2.10349 A29 2.08335 -0.00000 0.00000 0.00026 0.00026 2.08361 A30 2.09637 -0.00002 0.00000 -0.00030 -0.00030 2.09607 A31 2.08918 -0.00002 0.00000 -0.00003 -0.00004 2.08914 A32 2.09726 0.00000 0.00000 -0.00004 -0.00004 2.09723 A33 2.09673 0.00002 0.00000 0.00007 0.00007 2.09680 A34 2.10017 0.00003 0.00000 0.00008 0.00009 2.10025 A35 2.09746 -0.00002 0.00000 -0.00031 -0.00031 2.09715 A36 2.08555 -0.00001 0.00000 0.00023 0.00023 2.08578 A37 2.08662 0.00001 0.00000 0.00012 0.00012 2.08675 A38 2.09178 0.00002 0.00000 0.00003 0.00002 2.09181 A39 2.10453 -0.00003 0.00000 -0.00027 -0.00027 2.10426 A40 2.19223 -0.00003 0.00000 0.00034 0.00034 2.19257 A41 2.23433 -0.00008 0.00000 -0.00122 -0.00121 2.23312 A42 1.84412 0.00012 0.00000 0.00070 0.00069 1.84481 A43 1.71953 -0.00005 0.00000 -0.00562 -0.00563 1.71390 A44 1.85498 0.00013 0.00000 0.00132 0.00133 1.85630 A45 1.59038 -0.00022 0.00000 -0.00031 -0.00032 1.59006 A46 2.24023 -0.00001 0.00000 0.00165 0.00165 2.24189 A47 1.89682 0.00003 0.00000 0.00104 0.00103 1.89785 A48 2.01055 0.00004 0.00000 -0.00014 -0.00015 2.01040 A49 1.80128 0.00008 0.00000 0.00050 0.00052 1.80179 A50 1.56962 -0.00011 0.00000 -0.00112 -0.00111 1.56851 A51 1.74429 -0.00002 0.00000 0.00424 0.00421 1.74850 A52 1.84880 -0.00007 0.00000 -0.00311 -0.00310 1.84569 A53 1.89500 -0.00005 0.00000 0.00013 0.00014 1.89514 A54 2.02023 -0.00001 0.00000 -0.00146 -0.00149 2.01875 A55 2.23217 0.00015 0.00000 0.00118 0.00120 2.23337 A56 1.84914 -0.00010 0.00000 -0.00057 -0.00060 1.84854 A57 2.23341 -0.00008 0.00000 -0.00165 -0.00164 2.23177 A58 2.19084 0.00018 0.00000 0.00207 0.00208 2.19292 D1 3.06216 -0.00012 0.00000 0.01527 0.01526 3.07742 D2 -0.08668 -0.00020 0.00000 -0.01974 -0.01971 -0.10639 D3 -0.11242 -0.00013 0.00000 0.00279 0.00278 -0.10964 D4 3.02192 -0.00021 0.00000 -0.03222 -0.03220 2.98973 D5 -3.12822 0.00015 0.00000 -0.01806 -0.01806 3.13691 D6 -0.49666 0.00022 0.00000 -0.00562 -0.00559 -0.50225 D7 1.30389 0.00017 0.00000 -0.01061 -0.01063 1.29326 D8 0.04766 0.00016 0.00000 -0.00508 -0.00507 0.04259 D9 2.67922 0.00024 0.00000 0.00737 0.00740 2.68662 D10 -1.80342 0.00019 0.00000 0.00237 0.00236 -1.80105 D11 -3.00800 -0.00061 0.00000 -0.02805 -0.02803 -3.03603 D12 0.13049 0.00009 0.00000 0.00057 0.00057 0.13106 D13 0.14082 -0.00053 0.00000 0.00684 0.00686 0.14768 D14 -3.00388 0.00017 0.00000 0.03546 0.03547 -2.96841 D15 0.75404 -0.00004 0.00000 -0.00536 -0.00535 0.74868 D16 -2.38658 -0.00005 0.00000 -0.00510 -0.00510 -2.39167 D17 -2.39576 -0.00014 0.00000 -0.04500 -0.04500 -2.44077 D18 0.74681 -0.00015 0.00000 -0.04475 -0.04475 0.70206 D19 -2.73493 -0.00027 0.00000 -0.02742 -0.02747 -2.76240 D20 -0.09703 0.00000 0.00000 -0.00389 -0.00389 -0.10091 D21 1.74490 -0.00006 0.00000 -0.01254 -0.01251 1.73239 D22 0.40341 0.00046 0.00000 0.00258 0.00255 0.40596 D23 3.04131 0.00073 0.00000 0.02611 0.02613 3.06744 D24 -1.39995 0.00067 0.00000 0.01746 0.01751 -1.38244 D25 0.03039 -0.00010 0.00000 0.00551 0.00551 0.03590 D26 -2.55902 -0.00033 0.00000 -0.00898 -0.00899 -2.56801 D27 1.92533 -0.00058 0.00000 -0.01194 -0.01198 1.91335 D28 2.63373 0.00020 0.00000 0.03036 0.03037 2.66410 D29 0.04432 -0.00003 0.00000 0.01586 0.01588 0.06020 D30 -1.75452 -0.00028 0.00000 0.01291 0.01289 -1.74163 D31 -1.85090 0.00040 0.00000 0.02633 0.02632 -1.82458 D32 1.84288 0.00016 0.00000 0.01183 0.01182 1.85470 D33 0.04404 -0.00009 0.00000 0.00888 0.00883 0.05287 D34 -2.63892 0.00022 0.00000 -0.00362 -0.00366 -2.64258 D35 -0.73900 0.00015 0.00000 -0.00344 -0.00348 -0.74249 D36 1.60506 0.00027 0.00000 -0.00128 -0.00131 1.60375 D37 1.51955 0.00028 0.00000 -0.00393 -0.00399 1.51556 D38 -2.86372 0.00021 0.00000 -0.00375 -0.00381 -2.86753 D39 -0.51966 0.00033 0.00000 -0.00160 -0.00164 -0.52130 D40 -0.69202 0.00022 0.00000 -0.00911 -0.00911 -0.70113 D41 1.20789 0.00015 0.00000 -0.00894 -0.00893 1.19896 D42 -2.73123 0.00027 0.00000 -0.00678 -0.00676 -2.73799 D43 0.64502 0.00030 0.00000 -0.01393 -0.01389 0.63113 D44 -1.69761 0.00028 0.00000 -0.01337 -0.01334 -1.71095 D45 2.54878 0.00029 0.00000 -0.01334 -0.01330 2.53549 D46 -1.30335 0.00020 0.00000 -0.00945 -0.00946 -1.31281 D47 2.63720 0.00018 0.00000 -0.00889 -0.00891 2.62829 D48 0.60041 0.00019 0.00000 -0.00886 -0.00887 0.59154 D49 2.75995 0.00038 0.00000 -0.01186 -0.01185 2.74810 D50 0.41731 0.00036 0.00000 -0.01130 -0.01130 0.40601 D51 -1.61947 0.00037 0.00000 -0.01127 -0.01126 -1.63073 D52 -3.12753 -0.00003 0.00000 0.00200 0.00200 -3.12554 D53 0.00447 -0.00003 0.00000 0.00302 0.00302 0.00749 D54 0.01307 -0.00002 0.00000 0.00174 0.00174 0.01481 D55 -3.13811 -0.00002 0.00000 0.00276 0.00276 -3.13535 D56 3.13966 0.00002 0.00000 -0.00209 -0.00209 3.13757 D57 -0.02576 0.00000 0.00000 -0.00749 -0.00749 -0.03325 D58 -0.00094 0.00001 0.00000 -0.00184 -0.00184 -0.00278 D59 3.11682 -0.00001 0.00000 -0.00724 -0.00724 3.10958 D60 -0.01381 0.00003 0.00000 0.00005 0.00005 -0.01376 D61 3.13546 0.00001 0.00000 -0.00052 -0.00052 3.13494 D62 3.13747 0.00002 0.00000 -0.00098 -0.00098 3.13649 D63 0.00357 0.00000 0.00000 -0.00155 -0.00155 0.00201 D64 0.00244 -0.00001 0.00000 -0.00174 -0.00174 0.00071 D65 -3.13401 -0.00002 0.00000 -0.00084 -0.00084 -3.13485 D66 3.13629 0.00001 0.00000 -0.00116 -0.00116 3.13514 D67 -0.00016 -0.00001 0.00000 -0.00026 -0.00026 -0.00042 D68 0.00988 -0.00001 0.00000 0.00164 0.00164 0.01152 D69 -3.13395 -0.00000 0.00000 0.00248 0.00248 -3.13146 D70 -3.13686 0.00001 0.00000 0.00074 0.00074 -3.13611 D71 0.00250 0.00001 0.00000 0.00159 0.00159 0.00409 D72 -0.01060 0.00001 0.00000 0.00014 0.00014 -0.01046 D73 -3.12818 0.00002 0.00000 0.00557 0.00557 -3.12261 D74 3.13321 0.00001 0.00000 -0.00070 -0.00070 3.13251 D75 0.01563 0.00002 0.00000 0.00473 0.00473 0.02036 D76 -1.64202 -0.00022 0.00000 0.00520 0.00519 -1.63683 D77 0.42955 -0.00009 0.00000 0.00253 0.00252 0.43207 D78 2.99875 0.00003 0.00000 0.00732 0.00733 3.00608 D79 1.34115 -0.00021 0.00000 0.00394 0.00393 1.34509 D80 -2.87047 -0.00008 0.00000 0.00127 0.00127 -2.86920 D81 -0.30126 0.00004 0.00000 0.00606 0.00607 -0.29519 D82 2.97806 0.00001 0.00000 -0.00628 -0.00628 2.97178 D83 -0.01862 -0.00004 0.00000 -0.00532 -0.00532 -0.02395 D84 0.00000 -0.00001 0.00000 -0.00517 -0.00518 -0.00518 D85 -2.99668 -0.00006 0.00000 -0.00421 -0.00422 -3.00090 D86 -1.25654 -0.00001 0.00000 0.00129 0.00129 -1.25525 D87 0.47806 -0.00014 0.00000 -0.00469 -0.00469 0.47337 D88 3.13104 -0.00005 0.00000 -0.00001 -0.00000 3.13104 D89 1.27616 0.00006 0.00000 0.00542 0.00539 1.28155 D90 -0.47736 0.00013 0.00000 0.00131 0.00131 -0.47606 D91 -3.12721 -0.00007 0.00000 0.00114 0.00112 -3.12608 D92 -1.32710 -0.00001 0.00000 0.00199 0.00199 -1.32512 D93 1.67414 0.00001 0.00000 0.00067 0.00067 1.67481 D94 0.30136 -0.00014 0.00000 0.00228 0.00228 0.30364 D95 -2.98058 -0.00012 0.00000 0.00096 0.00096 -2.97962 D96 2.87381 0.00002 0.00000 0.00145 0.00144 2.87526 D97 -0.40813 0.00004 0.00000 0.00013 0.00012 -0.40800 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.142618 0.001800 NO RMS Displacement 0.037399 0.001200 NO Predicted change in Energy=-5.678170D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070503 -0.069348 -0.033297 2 8 0 -0.062372 -0.024850 1.182735 3 7 0 1.074126 -0.096552 -0.855154 4 6 0 0.713651 -0.231976 -2.215326 5 8 0 1.495871 -0.387554 -3.132696 6 6 0 -0.762604 -0.108762 -2.265986 7 1 0 -1.307355 -0.516545 -3.108719 8 6 0 -1.241040 -0.040869 -0.947631 9 1 0 -2.189334 -0.434316 -0.601818 10 6 0 2.403320 0.047556 -0.389366 11 6 0 2.811772 -0.614340 0.771792 12 6 0 4.118155 -0.448234 1.229939 13 6 0 5.017704 0.357109 0.529978 14 6 0 4.605131 1.001783 -0.637616 15 6 0 3.298117 0.855560 -1.098020 16 1 0 2.978764 1.340129 -2.013364 17 1 0 5.301278 1.622330 -1.192986 18 1 0 6.034954 0.477312 0.888408 19 1 0 4.433785 -0.957212 2.135107 20 1 0 2.110535 -1.241788 1.308123 21 6 0 -0.577049 2.571554 -0.774930 22 1 0 -0.077488 2.844380 0.144645 23 6 0 -1.857764 1.970958 -0.872305 24 1 0 -2.675823 2.012618 -0.165604 25 8 0 -2.228631 1.934449 -2.194286 26 6 0 -1.025814 1.899996 -2.857612 27 6 0 -0.046463 2.529397 -2.049832 28 1 0 0.958463 2.781319 -2.359207 29 1 0 -1.086656 1.882481 -3.937888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216873 0.000000 3 N 1.409385 2.334472 0.000000 4 C 2.324349 3.491695 1.413630 0.000000 5 O 3.487271 4.602458 2.334469 1.215582 0.000000 6 C 2.337832 3.520092 2.316069 1.482254 2.435081 7 H 3.344849 4.495367 3.305511 2.227913 2.806294 8 C 1.485589 2.434743 2.317681 2.337604 3.519287 9 H 2.223930 2.806468 3.290658 3.327412 4.470823 10 C 2.502050 2.925130 1.415798 2.503447 2.922096 11 C 3.041825 2.962614 2.436077 3.670311 4.126506 12 C 4.391375 4.202176 3.706401 4.848429 5.090446 13 C 5.137022 5.136065 4.204308 5.138928 5.135466 14 C 4.834675 5.114024 3.704276 4.376637 4.221751 15 C 3.651944 4.155701 2.431386 3.018372 2.988868 16 H 3.899400 4.618086 2.652008 2.764605 2.537078 17 H 5.750016 6.093110 4.575751 5.052717 4.720512 18 H 6.198789 6.125045 5.289532 6.201009 6.125401 19 H 5.077292 4.689536 4.579270 5.769890 6.058515 20 H 2.816194 2.493629 2.658096 3.922460 4.563814 21 C 2.789439 3.292211 3.138726 3.405940 4.314206 22 H 2.919164 3.051284 3.312837 3.957187 4.864341 23 C 2.839205 3.380809 3.587600 3.642636 4.681753 24 H 3.337630 3.577627 4.357315 4.552812 5.653979 25 O 3.652751 4.464952 4.102004 3.653883 4.488231 26 C 3.573190 4.577953 3.522185 2.825522 3.415764 27 C 3.289448 4.119942 3.094929 2.868858 3.472749 28 H 3.820331 4.632714 3.249261 3.026645 3.305880 29 H 4.481968 5.559483 4.253093 3.267914 3.531407 6 7 8 9 10 6 C 0.000000 7 H 1.083162 0.000000 8 C 1.404127 2.213813 0.000000 9 H 2.216077 2.658797 1.083351 0.000000 10 C 3.683642 4.634890 3.687932 4.622749 0.000000 11 C 4.718037 5.659959 4.439659 5.189439 1.397579 12 C 6.013198 6.947286 5.799028 6.568100 2.410107 13 C 6.437889 7.349133 6.443104 7.338168 2.788551 14 C 5.718171 6.585527 5.946508 6.944669 2.412499 15 C 4.333996 5.209219 4.629271 5.658809 1.398471 16 H 4.020067 4.797693 4.566146 5.643611 2.153891 17 H 6.396771 7.205474 6.754876 7.790285 3.394683 18 H 7.516680 8.418686 7.521944 8.407779 3.873779 19 H 6.862358 7.787978 6.522776 7.185394 3.391948 20 H 4.723657 5.631735 4.214699 4.773757 2.151651 21 C 3.072747 3.939071 2.701011 3.415360 3.924516 22 H 3.873187 4.836607 3.297208 3.970762 3.776479 23 C 2.732573 3.390010 2.105580 2.443040 4.699952 24 H 3.545739 4.114766 2.624304 2.532675 5.450617 25 O 2.515767 2.773502 2.536013 2.854566 5.317243 26 C 2.110546 2.445811 2.731539 3.448390 4.613321 27 C 2.742164 3.462493 3.041074 3.933477 3.862398 28 H 3.365015 4.070824 3.846440 4.830874 3.666244 29 H 2.620175 2.547854 3.558757 4.208659 5.304611 11 12 13 14 15 11 C 0.000000 12 C 1.394319 0.000000 13 C 2.422462 1.395605 0.000000 14 C 2.795428 2.414013 1.396101 0.000000 15 C 2.427618 2.791367 2.419878 1.393427 0.000000 16 H 3.406600 3.874980 3.404731 2.156903 1.083812 17 H 3.880809 3.399644 2.156340 1.085419 2.147000 18 H 3.405026 2.155783 1.085227 2.155971 3.402828 19 H 2.146419 1.085362 2.155190 3.399267 3.876725 20 H 1.083086 2.160180 3.407875 3.878469 3.405692 21 C 4.901671 5.931572 6.156932 5.416459 4.250404 22 H 4.550151 5.442663 5.682955 5.092545 4.110271 23 C 5.584925 6.781115 7.200206 6.539373 5.279978 24 H 6.155755 7.359447 7.900310 7.365926 6.155984 25 O 6.379624 7.595010 7.900569 7.070601 5.736789 26 C 5.849916 6.977296 7.097913 6.119045 4.783659 27 C 5.100407 6.080068 6.084410 5.095615 3.859261 28 H 4.976787 5.770237 5.540905 4.407813 3.282244 29 H 6.604010 7.696020 7.716981 6.638062 5.324064 16 17 18 19 20 16 H 0.000000 17 H 2.479260 0.000000 18 H 4.301747 2.486272 0.000000 19 H 4.960310 4.299161 2.485128 0.000000 20 H 4.295625 4.963825 4.304943 2.482414 0.000000 21 C 3.961556 5.969131 7.132399 6.784465 5.109187 22 H 4.032424 5.675719 6.596827 6.226205 4.778900 23 C 5.009188 7.174696 8.223508 7.563221 5.551882 24 H 5.986719 8.052451 8.907622 8.041125 5.972625 25 O 5.244321 7.602601 8.939412 8.455361 6.417453 26 C 4.130720 6.548295 8.118567 7.930832 6.087761 27 C 3.250797 5.491383 7.058891 7.052857 5.490933 28 H 2.505644 4.643638 6.451838 6.800981 5.564348 29 H 4.530516 6.957576 8.716936 8.684492 6.892294 21 22 23 24 25 21 C 0.000000 22 H 1.081487 0.000000 23 C 1.417896 2.228551 0.000000 24 H 2.255779 2.745802 1.081842 0.000000 25 O 2.268964 3.305448 1.373502 2.078855 0.000000 26 C 2.233818 3.287055 2.153745 3.159449 1.374030 27 C 1.381548 2.217185 2.231421 3.275807 2.266426 28 H 2.216243 2.710433 3.286137 4.314027 3.301811 29 H 3.277015 4.314018 3.162315 4.095426 2.084936 26 27 28 29 26 C 0.000000 27 C 1.416962 0.000000 28 H 2.227664 1.081227 0.000000 29 H 1.082130 2.250613 2.735444 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458359 1.393587 -0.443746 2 8 0 0.037022 2.437223 0.018939 3 7 0 -0.302634 0.223747 -0.640547 4 6 0 0.469054 -0.777932 -1.272595 5 8 0 0.042185 -1.848900 -1.657886 6 6 0 1.857576 -0.261412 -1.320462 7 1 0 2.555205 -0.661704 -2.045941 8 6 0 1.848518 1.060979 -0.848475 9 1 0 2.502148 1.854802 -1.189447 10 6 0 -1.641905 0.053269 -0.214197 11 6 0 -2.567363 1.085625 -0.390259 12 6 0 -3.878263 0.911524 0.051731 13 6 0 -4.271343 -0.286580 0.649850 14 6 0 -3.343770 -1.318056 0.807210 15 6 0 -2.027032 -1.151237 0.382932 16 1 0 -1.308260 -1.955682 0.487262 17 1 0 -3.643805 -2.256413 1.262841 18 1 0 -5.294754 -0.418123 0.986070 19 1 0 -4.595595 1.715444 -0.079261 20 1 0 -2.257612 2.011382 -0.859412 21 6 0 1.772340 0.211776 1.714435 22 1 0 1.058653 0.735043 2.336090 23 6 0 2.836291 0.811562 0.994231 24 1 0 3.343568 1.745367 1.196864 25 8 0 3.626388 -0.180370 0.466666 26 6 0 2.755551 -1.233528 0.323630 27 6 0 1.724597 -1.100997 1.286621 28 1 0 0.974876 -1.846254 1.513695 29 1 0 3.183592 -2.145206 -0.072135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9376873 0.3221324 0.2987073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.6678535873 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.21D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.99D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 0.001566 0.002658 0.000833 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.729894557 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.18445211D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20497963019 words. Actual scratch disk usage= 16227371019 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1393452162D+00 E2= -0.3926240662D+00 alpha-beta T2 = 0.6900935659D+00 E2= -0.2083785972D+01 beta-beta T2 = 0.1393452162D+00 E2= -0.3926240662D+00 ANorm= 0.1403133635D+01 E2 = -0.2869034104D+01 EUMP2 = -0.81859892866105D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=8.13D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.13D-04 Max=1.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.74D-04 Max=8.59D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.65D-04 Max=7.33D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.39D-05 Max=2.55D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.69D-05 Max=1.36D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.27D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.79D-06 Max=1.15D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.38D-06 Max=4.16D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.10D-07 Max=1.13D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.73D-07 Max=3.84D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.84D-08 Max=1.91D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.71D-08 Max=5.76D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.09D-08 Max=3.46D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.74D-09 Max=7.58D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.56D-09 Max=6.88D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=6.23D-10 Max=1.42D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.36D-10 Max=6.71D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=8.06D-11 Max=2.18D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.57D-11 Max=7.27D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000228215 0.001633523 0.000791968 2 8 -0.000300810 -0.001069209 -0.000231248 3 7 0.000289753 -0.000571859 -0.000013116 4 6 0.000351511 0.001433952 -0.000419743 5 8 -0.000279653 -0.000074366 -0.000116719 6 6 -0.000438369 -0.001571577 0.002336657 7 1 0.000293739 -0.000378482 0.000046337 8 6 0.000818320 -0.002622700 -0.001679972 9 1 -0.000459305 0.000739298 -0.000457355 10 6 -0.000109989 -0.000301862 -0.000111596 11 6 -0.000002154 -0.000103759 0.000170600 12 6 -0.000033371 0.000050028 -0.000017647 13 6 0.000158448 0.000004027 0.000021995 14 6 -0.000081402 -0.000084021 0.000150278 15 6 0.000168526 0.000169443 -0.000286031 16 1 0.000208891 0.000002807 0.000207518 17 1 -0.000048830 0.000036287 -0.000017664 18 1 0.000010963 -0.000008404 -0.000001745 19 1 -0.000032935 -0.000037461 -0.000010573 20 1 0.000084940 0.000088473 0.000053993 21 6 -0.000799612 -0.000634768 0.000088437 22 1 -0.000175010 0.000343901 0.000003246 23 6 -0.000348944 0.003434371 0.000021988 24 1 0.000385687 -0.000256235 0.000499375 25 8 0.000974088 -0.002072744 0.001052099 26 6 -0.000048657 0.003744831 -0.001403199 27 6 0.000084381 -0.001435974 -0.000785561 28 1 -0.000069756 -0.000068458 0.000070920 29 1 -0.000372232 -0.000389061 0.000036758 ------------------------------------------------------------------- Cartesian Forces: Max 0.003744831 RMS 0.000874815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001512257 RMS 0.000320444 Search for a saddle point. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00506 0.00815 0.01324 0.01415 0.01563 Eigenvalues --- 0.01922 0.01997 0.02131 0.02179 0.02193 Eigenvalues --- 0.02201 0.02211 0.02212 0.02217 0.02220 Eigenvalues --- 0.02223 0.02614 0.02745 0.03213 0.03567 Eigenvalues --- 0.04071 0.04201 0.04510 0.05300 0.06015 Eigenvalues --- 0.06684 0.07109 0.07588 0.07898 0.08423 Eigenvalues --- 0.08598 0.09378 0.13027 0.14859 0.15049 Eigenvalues --- 0.15643 0.15844 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16576 0.21229 0.22000 Eigenvalues --- 0.22003 0.23512 0.24839 0.24971 0.24982 Eigenvalues --- 0.25014 0.30393 0.31812 0.34212 0.34794 Eigenvalues --- 0.35587 0.35591 0.35601 0.35929 0.35980 Eigenvalues --- 0.35995 0.36012 0.36142 0.36156 0.36185 Eigenvalues --- 0.36211 0.38527 0.41070 0.41643 0.42203 Eigenvalues --- 0.42621 0.42705 0.43422 0.44805 0.46685 Eigenvalues --- 0.46907 0.47240 0.47445 0.49265 1.00328 Eigenvalues --- 1.00698 Eigenvectors required to have negative eigenvalues: D17 R12 D18 R10 D28 1 0.31073 -0.30307 0.29886 -0.23983 -0.20182 D22 D3 D31 D13 D12 1 0.17571 -0.17298 -0.16770 -0.15680 0.14866 RFO step: Lambda0=1.346855253D-04 Lambda=-2.95278079D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03441844 RMS(Int)= 0.00040036 Iteration 2 RMS(Cart)= 0.00056175 RMS(Int)= 0.00007195 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00007195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29956 -0.00027 0.00000 -0.00057 -0.00057 2.29899 R2 2.66335 0.00043 0.00000 0.00064 0.00066 2.66401 R3 2.80736 0.00005 0.00000 -0.00129 -0.00133 2.80603 R4 2.67137 0.00038 0.00000 -0.00127 -0.00122 2.67016 R5 2.67547 0.00034 0.00000 -0.00006 -0.00006 2.67541 R6 2.29712 -0.00008 0.00000 -0.00001 -0.00001 2.29711 R7 2.80106 0.00026 0.00000 0.00187 0.00188 2.80293 R8 2.04688 -0.00004 0.00000 0.00019 0.00019 2.04707 R9 2.65342 -0.00135 0.00000 0.00399 0.00391 2.65732 R10 3.98835 0.00134 0.00000 -0.01983 -0.01983 3.96853 R11 2.04724 -0.00001 0.00000 0.00019 0.00019 2.04743 R12 3.97897 0.00151 0.00000 -0.03109 -0.03111 3.94786 R13 2.64104 0.00025 0.00000 -0.00035 -0.00035 2.64069 R14 2.64273 0.00033 0.00000 -0.00054 -0.00054 2.64219 R15 2.63488 -0.00002 0.00000 0.00006 0.00006 2.63494 R16 2.04674 -0.00008 0.00000 0.00009 0.00009 2.04683 R17 2.63731 -0.00003 0.00000 0.00012 0.00012 2.63743 R18 2.05104 -0.00000 0.00000 0.00001 0.00001 2.05104 R19 2.63825 -0.00002 0.00000 0.00000 0.00000 2.63825 R20 2.05078 0.00001 0.00000 -0.00003 -0.00003 2.05075 R21 2.63320 0.00003 0.00000 -0.00007 -0.00007 2.63313 R22 2.05114 -0.00000 0.00000 0.00002 0.00002 2.05117 R23 2.04811 -0.00024 0.00000 0.00012 0.00012 2.04823 R24 2.04371 0.00001 0.00000 0.00021 0.00021 2.04392 R25 2.67944 -0.00084 0.00000 0.00216 0.00222 2.68165 R26 2.61075 0.00075 0.00000 -0.00133 -0.00129 2.60945 R27 2.04438 0.00002 0.00000 0.00018 0.00018 2.04457 R28 2.59554 -0.00044 0.00000 0.00147 0.00143 2.59697 R29 2.59654 -0.00026 0.00000 -0.00075 -0.00070 2.59584 R30 2.67767 -0.00082 0.00000 0.00237 0.00233 2.68001 R31 2.04493 -0.00001 0.00000 -0.00008 -0.00008 2.04485 R32 2.04322 -0.00010 0.00000 -0.00013 -0.00013 2.04310 A1 2.18708 0.00027 0.00000 0.00020 0.00025 2.18733 A2 2.23904 -0.00031 0.00000 0.00043 0.00048 2.23952 A3 1.85603 0.00007 0.00000 -0.00081 -0.00091 1.85512 A4 1.93460 -0.00044 0.00000 0.00095 0.00093 1.93553 A5 2.17567 -0.00021 0.00000 0.00097 0.00093 2.17660 A6 2.17208 0.00065 0.00000 -0.00136 -0.00140 2.17069 A7 2.18255 0.00037 0.00000 -0.00014 -0.00014 2.18242 A8 1.85343 -0.00005 0.00000 0.00061 0.00057 1.85401 A9 2.24687 -0.00030 0.00000 -0.00032 -0.00030 2.24657 A10 2.09000 -0.00008 0.00000 -0.00601 -0.00608 2.08392 A11 1.88734 0.00029 0.00000 -0.00160 -0.00170 1.88565 A12 1.78534 -0.00013 0.00000 0.01692 0.01716 1.80250 A13 2.18627 -0.00018 0.00000 -0.00042 -0.00037 2.18590 A14 1.64838 -0.00016 0.00000 -0.00007 0.00001 1.64839 A15 1.74638 0.00022 0.00000 -0.00002 -0.00033 1.74605 A16 1.88438 0.00019 0.00000 0.00085 0.00085 1.88523 A17 2.07862 -0.00004 0.00000 -0.00088 -0.00092 2.07770 A18 1.79988 -0.00000 0.00000 0.00288 0.00296 1.80284 A19 2.19002 -0.00014 0.00000 -0.00437 -0.00435 2.18567 A20 1.75137 0.00009 0.00000 0.00265 0.00237 1.75374 A21 1.65008 -0.00009 0.00000 0.00260 0.00277 1.65285 A22 2.09383 -0.00035 0.00000 0.00106 0.00106 2.09490 A23 2.08610 0.00060 0.00000 -0.00164 -0.00164 2.08446 A24 2.10325 -0.00025 0.00000 0.00057 0.00057 2.10383 A25 2.08335 0.00013 0.00000 -0.00043 -0.00043 2.08292 A26 2.09043 0.00001 0.00000 0.00022 0.00022 2.09065 A27 2.10937 -0.00015 0.00000 0.00021 0.00021 2.10958 A28 2.10349 0.00006 0.00000 -0.00001 -0.00001 2.10348 A29 2.08361 -0.00008 0.00000 -0.00007 -0.00007 2.08354 A30 2.09607 0.00001 0.00000 0.00008 0.00008 2.09615 A31 2.08914 -0.00010 0.00000 0.00018 0.00018 2.08932 A32 2.09723 0.00005 0.00000 -0.00005 -0.00005 2.09718 A33 2.09680 0.00005 0.00000 -0.00013 -0.00013 2.09667 A34 2.10025 0.00018 0.00000 -0.00030 -0.00030 2.09995 A35 2.09715 -0.00003 0.00000 0.00018 0.00018 2.09733 A36 2.08578 -0.00015 0.00000 0.00012 0.00012 2.08591 A37 2.08675 -0.00002 0.00000 -0.00001 -0.00001 2.08673 A38 2.09181 0.00019 0.00000 -0.00051 -0.00051 2.09129 A39 2.10426 -0.00016 0.00000 0.00059 0.00059 2.10484 A40 2.19257 -0.00004 0.00000 -0.00034 -0.00034 2.19223 A41 2.23312 0.00006 0.00000 0.00083 0.00080 2.23392 A42 1.84481 -0.00002 0.00000 0.00001 0.00003 1.84483 A43 1.71390 0.00010 0.00000 0.01208 0.01206 1.72597 A44 1.85630 -0.00008 0.00000 -0.00231 -0.00217 1.85414 A45 1.59006 -0.00058 0.00000 -0.00114 -0.00133 1.58872 A46 2.24189 0.00010 0.00000 -0.00504 -0.00507 2.23681 A47 1.89785 -0.00005 0.00000 -0.00157 -0.00157 1.89627 A48 2.01040 0.00021 0.00000 0.00187 0.00190 2.01230 A49 1.80179 0.00054 0.00000 -0.00147 -0.00152 1.80027 A50 1.56851 -0.00050 0.00000 0.00962 0.00950 1.57801 A51 1.74850 -0.00020 0.00000 -0.00884 -0.00894 1.73956 A52 1.84569 -0.00010 0.00000 0.00466 0.00481 1.85050 A53 1.89514 -0.00011 0.00000 -0.00109 -0.00105 1.89410 A54 2.01875 0.00013 0.00000 -0.00273 -0.00278 2.01597 A55 2.23337 0.00036 0.00000 0.00136 0.00139 2.23476 A56 1.84854 0.00003 0.00000 -0.00068 -0.00074 1.84780 A57 2.23177 -0.00003 0.00000 0.00149 0.00150 2.23327 A58 2.19292 0.00003 0.00000 -0.00149 -0.00146 2.19146 D1 3.07742 -0.00024 0.00000 -0.00852 -0.00843 3.06899 D2 -0.10639 -0.00012 0.00000 0.00559 0.00562 -0.10077 D3 -0.10964 0.00027 0.00000 -0.01244 -0.01238 -0.12202 D4 2.98973 0.00038 0.00000 0.00167 0.00168 2.99141 D5 3.13691 0.00059 0.00000 0.01693 0.01688 -3.12940 D6 -0.50225 0.00056 0.00000 0.00797 0.00794 -0.49431 D7 1.29326 0.00043 0.00000 0.01257 0.01278 1.30604 D8 0.04259 0.00005 0.00000 0.02102 0.02099 0.06358 D9 2.68662 0.00002 0.00000 0.01206 0.01205 2.69867 D10 -1.80105 -0.00011 0.00000 0.01666 0.01689 -1.78416 D11 -3.03603 0.00005 0.00000 0.00552 0.00540 -3.03063 D12 0.13106 -0.00046 0.00000 -0.00034 -0.00042 0.13064 D13 0.14768 -0.00004 0.00000 -0.00862 -0.00866 0.13902 D14 -2.96841 -0.00055 0.00000 -0.01448 -0.01449 -2.98290 D15 0.74868 -0.00008 0.00000 0.00801 0.00805 0.75673 D16 -2.39167 -0.00003 0.00000 0.00726 0.00730 -2.38438 D17 -2.44077 0.00002 0.00000 0.02407 0.02403 -2.41674 D18 0.70206 0.00007 0.00000 0.02331 0.02327 0.72534 D19 -2.76240 0.00040 0.00000 0.02877 0.02870 -2.73370 D20 -0.10091 0.00042 0.00000 0.01402 0.01406 -0.08685 D21 1.73239 0.00070 0.00000 0.02023 0.02001 1.75240 D22 0.40596 -0.00015 0.00000 0.02262 0.02258 0.42854 D23 3.06744 -0.00013 0.00000 0.00787 0.00794 3.07538 D24 -1.38244 0.00015 0.00000 0.01408 0.01390 -1.36855 D25 0.03590 -0.00029 0.00000 -0.02151 -0.02152 0.01438 D26 -2.56801 -0.00030 0.00000 -0.01324 -0.01327 -2.58127 D27 1.91335 -0.00020 0.00000 -0.01706 -0.01708 1.89627 D28 2.66410 -0.00021 0.00000 -0.03924 -0.03924 2.62486 D29 0.06020 -0.00023 0.00000 -0.03097 -0.03099 0.02921 D30 -1.74163 -0.00013 0.00000 -0.03480 -0.03480 -1.77644 D31 -1.82458 -0.00031 0.00000 -0.03949 -0.03961 -1.86419 D32 1.85470 -0.00033 0.00000 -0.03122 -0.03136 1.82334 D33 0.05287 -0.00023 0.00000 -0.03504 -0.03517 0.01770 D34 -2.64258 0.00006 0.00000 0.03383 0.03386 -2.60872 D35 -0.74249 -0.00015 0.00000 0.03401 0.03400 -0.70849 D36 1.60375 0.00010 0.00000 0.03301 0.03304 1.63678 D37 1.51556 0.00022 0.00000 0.03632 0.03628 1.55184 D38 -2.86753 0.00001 0.00000 0.03650 0.03642 -2.83111 D39 -0.52130 0.00026 0.00000 0.03550 0.03546 -0.48584 D40 -0.70113 0.00040 0.00000 0.03678 0.03674 -0.66440 D41 1.19896 0.00019 0.00000 0.03696 0.03688 1.23584 D42 -2.73799 0.00044 0.00000 0.03596 0.03592 -2.70208 D43 0.63113 0.00047 0.00000 0.03946 0.03943 0.67056 D44 -1.71095 0.00034 0.00000 0.03974 0.03967 -1.67129 D45 2.53549 0.00033 0.00000 0.03854 0.03848 2.57396 D46 -1.31281 0.00024 0.00000 0.03687 0.03689 -1.27592 D47 2.62829 0.00011 0.00000 0.03715 0.03713 2.66542 D48 0.59154 0.00010 0.00000 0.03595 0.03594 0.62748 D49 2.74810 0.00039 0.00000 0.04004 0.04006 2.78816 D50 0.40601 0.00026 0.00000 0.04032 0.04030 0.44631 D51 -1.63073 0.00025 0.00000 0.03912 0.03911 -1.59162 D52 -3.12554 0.00001 0.00000 -0.00095 -0.00095 -3.12648 D53 0.00749 -0.00001 0.00000 -0.00145 -0.00145 0.00604 D54 0.01481 -0.00004 0.00000 -0.00019 -0.00019 0.01462 D55 -3.13535 -0.00005 0.00000 -0.00069 -0.00069 -3.13603 D56 3.13757 -0.00003 0.00000 0.00136 0.00136 3.13893 D57 -0.03325 0.00000 0.00000 0.00390 0.00390 -0.02935 D58 -0.00278 0.00001 0.00000 0.00060 0.00060 -0.00218 D59 3.10958 0.00005 0.00000 0.00314 0.00314 3.11272 D60 -0.01376 0.00002 0.00000 -0.00045 -0.00045 -0.01421 D61 3.13494 0.00002 0.00000 -0.00025 -0.00025 3.13469 D62 3.13649 0.00004 0.00000 0.00005 0.00005 3.13655 D63 0.00201 0.00004 0.00000 0.00025 0.00025 0.00227 D64 0.00071 0.00001 0.00000 0.00068 0.00068 0.00139 D65 -3.13485 -0.00001 0.00000 0.00072 0.00072 -3.13413 D66 3.13514 0.00002 0.00000 0.00047 0.00047 3.13561 D67 -0.00042 -0.00001 0.00000 0.00052 0.00052 0.00010 D68 0.01152 -0.00004 0.00000 -0.00026 -0.00026 0.01126 D69 -3.13146 -0.00004 0.00000 -0.00056 -0.00056 -3.13203 D70 -3.13611 -0.00002 0.00000 -0.00030 -0.00030 -3.13641 D71 0.00409 -0.00002 0.00000 -0.00061 -0.00061 0.00349 D72 -0.01046 0.00002 0.00000 -0.00038 -0.00038 -0.01084 D73 -3.12261 -0.00002 0.00000 -0.00292 -0.00292 -3.12553 D74 3.13251 0.00002 0.00000 -0.00007 -0.00007 3.13243 D75 0.02036 -0.00002 0.00000 -0.00262 -0.00262 0.01774 D76 -1.63683 -0.00034 0.00000 -0.00334 -0.00349 -1.64032 D77 0.43207 -0.00030 0.00000 0.00227 0.00225 0.43432 D78 3.00608 0.00025 0.00000 -0.00609 -0.00601 3.00007 D79 1.34509 -0.00033 0.00000 -0.00013 -0.00035 1.34474 D80 -2.86920 -0.00028 0.00000 0.00549 0.00539 -2.86381 D81 -0.29519 0.00027 0.00000 -0.00287 -0.00287 -0.29806 D82 2.97178 0.00022 0.00000 0.00074 0.00065 2.97243 D83 -0.02395 0.00002 0.00000 0.00582 0.00582 -0.01813 D84 -0.00518 0.00022 0.00000 -0.00243 -0.00245 -0.00763 D85 -3.00090 0.00001 0.00000 0.00265 0.00271 -2.99819 D86 -1.25525 -0.00043 0.00000 -0.00506 -0.00498 -1.26023 D87 0.47337 -0.00053 0.00000 0.00722 0.00720 0.48057 D88 3.13104 -0.00009 0.00000 -0.00224 -0.00222 3.12881 D89 1.28155 0.00030 0.00000 -0.01505 -0.01522 1.26633 D90 -0.47606 0.00069 0.00000 -0.00893 -0.00895 -0.48501 D91 -3.12608 -0.00005 0.00000 -0.00540 -0.00549 -3.13157 D92 -1.32512 -0.00005 0.00000 0.00030 0.00048 -1.32463 D93 1.67481 0.00015 0.00000 -0.00432 -0.00420 1.67060 D94 0.30364 -0.00068 0.00000 0.00734 0.00737 0.31101 D95 -2.97962 -0.00048 0.00000 0.00272 0.00268 -2.97694 D96 2.87526 0.00007 0.00000 0.00160 0.00166 2.87691 D97 -0.40800 0.00026 0.00000 -0.00302 -0.00303 -0.41103 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.182134 0.001800 NO RMS Displacement 0.034433 0.001200 NO Predicted change in Energy=-8.081636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.069864 -0.070952 -0.025342 2 8 0 -0.064090 -0.043310 1.190901 3 7 0 1.076422 -0.083072 -0.845848 4 6 0 0.720466 -0.211778 -2.207192 5 8 0 1.505933 -0.359771 -3.123034 6 6 0 -0.757644 -0.100958 -2.261386 7 1 0 -1.292978 -0.533009 -3.098172 8 6 0 -1.237533 -0.027958 -0.941629 9 1 0 -2.188834 -0.418095 -0.600031 10 6 0 2.405254 0.052237 -0.376503 11 6 0 2.816754 -0.637846 0.766808 12 6 0 4.123516 -0.479984 1.226881 13 6 0 5.020024 0.344699 0.545658 14 6 0 4.603971 1.017874 -0.604487 15 6 0 3.296405 0.880224 -1.065862 16 1 0 2.972720 1.388959 -1.966529 17 1 0 5.297565 1.654127 -1.145110 18 1 0 6.037741 0.457888 0.904996 19 1 0 4.441831 -1.010677 2.118541 20 1 0 2.117693 -1.280049 1.288411 21 6 0 -0.554753 2.582184 -0.817182 22 1 0 -0.027244 2.869874 0.082164 23 6 0 -1.835227 1.972356 -0.864661 24 1 0 -2.627550 2.023230 -0.129659 25 8 0 -2.250790 1.924281 -2.173701 26 6 0 -1.070333 1.882972 -2.874959 27 6 0 -0.067978 2.530187 -2.108356 28 1 0 0.924346 2.782438 -2.455589 29 1 0 -1.169093 1.850513 -3.952042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216571 0.000000 3 N 1.409733 2.334673 0.000000 4 C 2.324849 3.491554 1.412985 0.000000 5 O 3.487441 4.601648 2.333799 1.215577 0.000000 6 C 2.339622 3.521737 2.316866 1.483249 2.435817 7 H 3.339429 4.488443 3.299919 2.225083 2.804377 8 C 1.484885 2.434110 2.316592 2.338632 3.520686 9 H 2.222793 2.804004 3.291590 3.330099 4.474399 10 C 2.502938 2.926354 1.415764 2.501926 2.919240 11 C 3.046544 2.971967 2.436635 3.663418 4.114177 12 C 4.395430 4.210466 3.706552 4.842060 5.078184 13 C 5.138654 5.139563 4.203721 5.135567 5.128783 14 C 4.833807 5.112761 3.703234 4.377478 4.223603 15 C 3.649546 4.151967 2.429953 3.021683 2.995887 16 H 3.893181 4.609010 2.649292 2.773612 2.558716 17 H 5.747962 6.089794 4.574436 5.055636 4.726991 18 H 6.200648 6.129052 5.288930 6.197385 6.118078 19 H 5.082786 4.701026 4.579742 5.761837 6.042954 20 H 2.823697 2.509822 2.659335 3.913143 4.547748 21 C 2.810918 3.341612 3.124923 3.371133 4.268311 22 H 2.943099 3.117258 3.286209 3.911112 4.801513 23 C 2.827733 3.380115 3.564104 3.620000 4.658585 24 H 3.307301 3.547647 4.320745 4.529969 5.632465 25 O 3.654154 4.469186 4.106458 3.659540 4.497899 26 C 3.597093 4.610240 3.548405 2.835640 3.424702 27 C 3.332398 4.184256 3.119727 2.854783 3.443635 28 H 3.877678 4.717918 3.290219 3.011411 3.264538 29 H 4.507694 5.590838 4.292962 3.296661 3.567684 6 7 8 9 10 6 C 0.000000 7 H 1.083264 0.000000 8 C 1.406193 2.215587 0.000000 9 H 2.215622 2.656402 1.083452 0.000000 10 C 3.685129 4.628922 3.687235 4.623508 0.000000 11 C 4.715350 5.642602 4.441618 5.193501 1.397393 12 C 6.011438 6.931616 5.800657 6.571697 2.409673 13 C 6.438909 7.341789 6.442664 7.339080 2.787999 14 C 5.722239 6.587694 5.943955 6.942926 2.412216 15 C 4.339045 5.214399 4.625671 5.656013 1.398188 16 H 4.027705 4.813601 4.558981 5.636878 2.153375 17 H 6.402496 7.213409 6.751172 7.787001 3.394447 18 H 7.517682 8.411104 7.521681 8.408863 3.873210 19 H 6.859001 7.767259 6.525762 7.190794 3.391560 20 H 4.717932 5.606501 4.218810 4.780727 2.151655 21 C 3.053873 3.930944 2.700837 3.423309 3.918734 22 H 3.853771 4.826617 3.303087 3.993570 3.750534 23 C 2.722252 3.399920 2.089119 2.430910 4.680474 24 H 3.543018 4.138539 2.607454 2.524636 5.410626 25 O 2.517690 2.794696 2.521097 2.822588 5.330405 26 C 2.100053 2.436464 2.723485 3.423631 4.655489 27 C 2.724331 3.444348 3.045195 3.932612 3.905948 28 H 3.343767 4.040004 3.855402 4.835121 3.737605 29 H 2.614545 2.534880 3.549073 4.174018 5.366026 11 12 13 14 15 11 C 0.000000 12 C 1.394351 0.000000 13 C 2.422540 1.395670 0.000000 14 C 2.795712 2.414193 1.396101 0.000000 15 C 2.427608 2.791227 2.419637 1.393392 0.000000 16 H 3.406375 3.874938 3.404851 2.157276 1.083875 17 H 3.881107 3.399877 2.156461 1.085432 2.147055 18 H 3.405068 2.155800 1.085211 2.155880 3.402583 19 H 2.146407 1.085365 2.155299 3.399441 3.876588 20 H 1.083135 2.160374 3.408081 3.878801 3.405693 21 C 4.923888 5.953257 6.159692 5.394881 4.217811 22 H 4.567402 5.455340 5.662707 5.034833 4.040212 23 C 5.578151 6.774595 7.185592 6.514752 5.250418 24 H 6.125800 7.326881 7.858684 7.316495 6.105423 25 O 6.394614 7.614212 7.921788 7.090258 5.752281 26 C 5.892914 7.027427 7.152577 6.172614 4.831847 27 C 5.159910 6.144392 6.140676 5.135739 3.889504 28 H 5.065905 5.868447 5.632462 4.481061 3.343116 29 H 6.659313 7.763000 7.797560 6.725152 5.404828 16 17 18 19 20 16 H 0.000000 17 H 2.479909 0.000000 18 H 4.301965 2.486319 0.000000 19 H 4.960276 4.299404 2.485217 0.000000 20 H 4.295266 4.964172 4.305138 2.482599 0.000000 21 C 3.897159 5.934514 7.137192 6.818576 5.147071 22 H 3.923013 5.598020 6.578660 6.259244 4.824691 23 C 4.966973 7.145393 8.210294 7.563032 5.553327 24 H 5.927851 7.998427 8.866120 8.014684 5.953143 25 O 5.254954 7.622903 8.962613 8.475170 6.429432 26 C 4.173197 6.602642 8.175796 7.980740 6.123877 27 C 3.250901 5.521266 7.117198 7.123395 5.552754 28 H 2.525233 4.702711 6.545523 6.905295 5.652028 29 H 4.616266 7.052312 8.801629 8.747620 6.932945 21 22 23 24 25 21 C 0.000000 22 H 1.081598 0.000000 23 C 1.419070 2.229534 0.000000 24 H 2.254241 2.742858 1.081939 0.000000 25 O 2.269256 3.305636 1.374260 2.080828 0.000000 26 C 2.233644 3.287337 2.152754 3.159314 1.373662 27 C 1.380863 2.217075 2.231842 3.274699 2.266288 28 H 2.216351 2.711707 3.286719 4.313039 3.301118 29 H 3.277210 4.314827 3.160776 4.094819 2.082788 26 27 28 29 26 C 0.000000 27 C 1.418198 0.000000 28 H 2.227926 1.081160 0.000000 29 H 1.082089 2.252464 2.736849 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447766 1.412632 -0.405362 2 8 0 0.019649 2.447148 0.070599 3 7 0 -0.306008 0.240808 -0.619841 4 6 0 0.468249 -0.743918 -1.273576 5 8 0 0.044813 -1.808203 -1.680548 6 6 0 1.854268 -0.217811 -1.320371 7 1 0 2.537429 -0.585604 -2.076334 8 6 0 1.840779 1.091110 -0.806635 9 1 0 2.495254 1.893985 -1.124318 10 6 0 -1.647153 0.057706 -0.204880 11 6 0 -2.580702 1.081917 -0.384275 12 6 0 -3.893423 0.893026 0.046188 13 6 0 -4.279714 -0.311765 0.635386 14 6 0 -3.343457 -1.334826 0.796217 15 6 0 -2.024961 -1.152886 0.383897 16 1 0 -1.297894 -1.949288 0.492988 17 1 0 -3.637925 -2.278062 1.245390 18 1 0 -5.304649 -0.455016 0.961992 19 1 0 -4.617420 1.690586 -0.087015 20 1 0 -2.275911 2.012865 -0.846466 21 6 0 1.769387 0.122031 1.713347 22 1 0 1.038496 0.590820 2.358240 23 6 0 2.810100 0.792559 1.019756 24 1 0 3.281529 1.733846 1.269406 25 8 0 3.638307 -0.147343 0.454737 26 6 0 2.804814 -1.221798 0.260356 27 6 0 1.771306 -1.171554 1.230212 28 1 0 1.050291 -1.954059 1.421862 29 1 0 3.267142 -2.097089 -0.176717 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9422236 0.3210890 0.2973368 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.2088481462 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.21D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.84D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999913 -0.012974 -0.000489 -0.002249 Ang= -1.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.730661741 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.18184261D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20489318714 words. Actual scratch disk usage= 16220513594 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1391982007D+00 E2= -0.3924591833D+00 alpha-beta T2 = 0.6896481550D+00 E2= -0.2083441912D+01 beta-beta T2 = 0.1391982007D+00 E2= -0.3924591833D+00 ANorm= 0.1402870114D+01 E2 = -0.2868360278D+01 EUMP2 = -0.81859902201930D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=7.27D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.14D-04 Max=1.67D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.77D-04 Max=9.98D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.67D-04 Max=6.73D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.49D-05 Max=2.39D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.71D-05 Max=1.24D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.43D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.77D-06 Max=1.21D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.37D-06 Max=4.31D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.02D-07 Max=1.07D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-07 Max=3.94D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.65D-08 Max=1.80D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-08 Max=5.04D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.04D-08 Max=2.84D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.31D-09 Max=5.26D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.21D-09 Max=4.30D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.87D-10 Max=1.27D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=2.11D-10 Max=6.97D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.79D-11 Max=2.03D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.59D-11 Max=7.48D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000099113 0.002692811 0.000538783 2 8 -0.000149010 -0.001074691 -0.000054620 3 7 0.000260437 -0.000737787 -0.000051915 4 6 0.000045598 0.000444718 -0.000266081 5 8 -0.000177384 0.000243942 -0.000234444 6 6 -0.000647491 -0.000926570 0.001583608 7 1 0.000049212 -0.000292766 0.000166159 8 6 0.000381583 -0.002182162 -0.001553296 9 1 -0.000243560 0.000310506 -0.000385809 10 6 -0.000106031 -0.000211976 -0.000115609 11 6 -0.000030677 -0.000010687 0.000185023 12 6 -0.000024656 0.000012677 0.000000265 13 6 0.000131053 -0.000054962 0.000020519 14 6 -0.000087296 -0.000039482 0.000089435 15 6 0.000213803 0.000202181 -0.000241368 16 1 0.000192713 -0.000007842 0.000190366 17 1 -0.000042647 0.000029753 0.000007787 18 1 0.000010261 0.000001929 0.000020202 19 1 -0.000012975 -0.000025941 -0.000016706 20 1 0.000034922 0.000069714 0.000058215 21 6 -0.000670989 -0.000098164 0.000079573 22 1 -0.000089800 0.000269683 -0.000037841 23 6 0.000116393 0.002140270 0.000510652 24 1 0.000221106 -0.000168173 0.000304488 25 8 0.000392982 -0.001792120 0.000552518 26 6 0.000158545 0.002676638 -0.001055001 27 6 0.000266458 -0.001328747 -0.000349792 28 1 0.000005208 -0.000004679 0.000065276 29 1 -0.000098647 -0.000138074 -0.000010384 ------------------------------------------------------------------- Cartesian Forces: Max 0.002692811 RMS 0.000688193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166935 RMS 0.000251825 Search for a saddle point. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00281 0.00252 0.01311 0.01418 0.01738 Eigenvalues --- 0.01926 0.02009 0.02115 0.02177 0.02193 Eigenvalues --- 0.02195 0.02211 0.02212 0.02217 0.02220 Eigenvalues --- 0.02224 0.02607 0.02958 0.03327 0.03580 Eigenvalues --- 0.04000 0.04202 0.04503 0.05195 0.05721 Eigenvalues --- 0.06688 0.07109 0.07476 0.07851 0.08028 Eigenvalues --- 0.08530 0.09383 0.12996 0.14870 0.14957 Eigenvalues --- 0.15644 0.15832 0.15991 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16587 0.21272 0.22000 Eigenvalues --- 0.22003 0.23501 0.24891 0.24949 0.24991 Eigenvalues --- 0.25033 0.30374 0.31814 0.34211 0.34795 Eigenvalues --- 0.35587 0.35591 0.35601 0.35928 0.35979 Eigenvalues --- 0.35994 0.36009 0.36142 0.36157 0.36186 Eigenvalues --- 0.36209 0.38505 0.41073 0.41637 0.42202 Eigenvalues --- 0.42617 0.42705 0.43288 0.44803 0.46685 Eigenvalues --- 0.46916 0.47240 0.47445 0.49283 1.00314 Eigenvalues --- 1.00695 Eigenvectors required to have negative eigenvalues: D17 D18 R12 D12 D3 1 0.45460 0.44128 -0.24813 0.24239 -0.23900 R10 D2 D13 D11 D20 1 -0.21991 0.18653 -0.16251 0.15365 -0.14678 RFO step: Lambda0=4.400554219D-04 Lambda=-1.95882909D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07969895 RMS(Int)= 0.00202497 Iteration 2 RMS(Cart)= 0.00348564 RMS(Int)= 0.00031186 Iteration 3 RMS(Cart)= 0.00000419 RMS(Int)= 0.00031186 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29899 -0.00008 0.00000 -0.00075 -0.00075 2.29824 R2 2.66401 0.00027 0.00000 -0.00054 -0.00044 2.66357 R3 2.80603 0.00009 0.00000 -0.00113 -0.00136 2.80466 R4 2.67016 0.00041 0.00000 -0.00346 -0.00320 2.66696 R5 2.67541 0.00032 0.00000 -0.00084 -0.00084 2.67457 R6 2.29711 0.00003 0.00000 0.00002 0.00002 2.29713 R7 2.80293 0.00018 0.00000 0.00294 0.00303 2.80596 R8 2.04707 -0.00004 0.00000 0.00091 0.00091 2.04798 R9 2.65732 -0.00117 0.00000 0.01186 0.01156 2.66888 R10 3.96853 0.00080 0.00000 -0.08604 -0.08602 3.88251 R11 2.04743 -0.00002 0.00000 0.00044 0.00044 2.04787 R12 3.94786 0.00076 0.00000 -0.10567 -0.10571 3.84215 R13 2.64069 0.00022 0.00000 -0.00126 -0.00126 2.63943 R14 2.64219 0.00035 0.00000 -0.00192 -0.00191 2.64028 R15 2.63494 -0.00003 0.00000 0.00026 0.00025 2.63520 R16 2.04683 -0.00004 0.00000 0.00049 0.00049 2.04732 R17 2.63743 -0.00005 0.00000 0.00038 0.00038 2.63781 R18 2.05104 -0.00000 0.00000 0.00005 0.00005 2.05109 R19 2.63825 0.00003 0.00000 0.00002 0.00002 2.63827 R20 2.05075 0.00002 0.00000 -0.00008 -0.00008 2.05067 R21 2.63313 0.00003 0.00000 -0.00007 -0.00006 2.63307 R22 2.05117 -0.00001 0.00000 0.00007 0.00007 2.05124 R23 2.04823 -0.00022 0.00000 0.00091 0.00091 2.04913 R24 2.04392 -0.00000 0.00000 0.00012 0.00012 2.04405 R25 2.68165 -0.00047 0.00000 0.00710 0.00726 2.68891 R26 2.60945 0.00056 0.00000 -0.00488 -0.00486 2.60460 R27 2.04457 0.00004 0.00000 0.00014 0.00014 2.04471 R28 2.59697 -0.00007 0.00000 0.00477 0.00466 2.60163 R29 2.59584 0.00001 0.00000 -0.00083 -0.00064 2.59521 R30 2.68001 -0.00041 0.00000 0.00691 0.00677 2.68677 R31 2.04485 0.00002 0.00000 -0.00040 -0.00040 2.04445 R32 2.04310 -0.00002 0.00000 0.00019 0.00019 2.04329 A1 2.18733 0.00012 0.00000 -0.00085 -0.00078 2.18655 A2 2.23952 -0.00013 0.00000 0.00361 0.00370 2.24322 A3 1.85512 0.00004 0.00000 -0.00343 -0.00369 1.85143 A4 1.93553 -0.00036 0.00000 0.00059 -0.00129 1.93424 A5 2.17660 -0.00046 0.00000 0.00511 0.00285 2.17945 A6 2.17069 0.00082 0.00000 -0.00264 -0.00484 2.16585 A7 2.18242 0.00035 0.00000 -0.00071 -0.00091 2.18150 A8 1.85401 -0.00005 0.00000 -0.00171 -0.00162 1.85239 A9 2.24657 -0.00030 0.00000 0.00193 0.00172 2.24828 A10 2.08392 -0.00003 0.00000 -0.01393 -0.01487 2.06904 A11 1.88565 0.00022 0.00000 -0.00484 -0.00547 1.88018 A12 1.80250 -0.00031 0.00000 0.04311 0.04352 1.84602 A13 2.18590 -0.00017 0.00000 -0.01143 -0.01166 2.17423 A14 1.64839 0.00007 0.00000 0.01551 0.01559 1.66398 A15 1.74605 0.00017 0.00000 -0.00003 -0.00031 1.74573 A16 1.88523 0.00019 0.00000 -0.00061 -0.00085 1.88438 A17 2.07770 0.00007 0.00000 -0.00660 -0.00676 2.07094 A18 1.80284 -0.00041 0.00000 0.02163 0.02163 1.82447 A19 2.18567 -0.00019 0.00000 -0.00840 -0.00850 2.17717 A20 1.75374 0.00018 0.00000 0.00328 0.00307 1.75681 A21 1.65285 0.00004 0.00000 0.00486 0.00514 1.65799 A22 2.09490 -0.00052 0.00000 0.00396 0.00395 2.09885 A23 2.08446 0.00074 0.00000 -0.00613 -0.00613 2.07833 A24 2.10383 -0.00022 0.00000 0.00217 0.00218 2.10601 A25 2.08292 0.00015 0.00000 -0.00147 -0.00147 2.08145 A26 2.09065 -0.00002 0.00000 0.00033 0.00033 2.09098 A27 2.10958 -0.00012 0.00000 0.00113 0.00114 2.11072 A28 2.10348 0.00004 0.00000 -0.00032 -0.00033 2.10315 A29 2.08354 -0.00004 0.00000 0.00031 0.00031 2.08385 A30 2.09615 0.00000 0.00000 0.00000 0.00000 2.09615 A31 2.08932 -0.00007 0.00000 0.00109 0.00109 2.09041 A32 2.09718 0.00002 0.00000 -0.00044 -0.00044 2.09674 A33 2.09667 0.00005 0.00000 -0.00063 -0.00063 2.09604 A34 2.09995 0.00016 0.00000 -0.00141 -0.00140 2.09855 A35 2.09733 -0.00005 0.00000 0.00041 0.00041 2.09773 A36 2.08591 -0.00011 0.00000 0.00099 0.00099 2.08690 A37 2.08673 -0.00005 0.00000 -0.00002 -0.00005 2.08669 A38 2.09129 0.00018 0.00000 -0.00212 -0.00216 2.08913 A39 2.10484 -0.00013 0.00000 0.00252 0.00248 2.10732 A40 2.19223 0.00001 0.00000 0.00016 0.00014 2.19238 A41 2.23392 -0.00004 0.00000 0.00188 0.00183 2.23575 A42 1.84483 0.00001 0.00000 -0.00186 -0.00181 1.84303 A43 1.72597 0.00012 0.00000 0.01770 0.01782 1.74379 A44 1.85414 -0.00001 0.00000 -0.00057 -0.00046 1.85368 A45 1.58872 -0.00052 0.00000 0.01395 0.01374 1.60246 A46 2.23681 0.00007 0.00000 -0.00917 -0.00935 2.22747 A47 1.89627 -0.00002 0.00000 -0.00516 -0.00548 1.89079 A48 2.01230 0.00013 0.00000 -0.00192 -0.00190 2.01040 A49 1.80027 0.00031 0.00000 -0.00923 -0.00950 1.79077 A50 1.57801 -0.00049 0.00000 0.02126 0.02129 1.59929 A51 1.73956 -0.00014 0.00000 -0.00662 -0.00677 1.73279 A52 1.85050 -0.00001 0.00000 0.01058 0.01068 1.86118 A53 1.89410 -0.00003 0.00000 -0.00272 -0.00280 1.89130 A54 2.01597 0.00012 0.00000 -0.00220 -0.00248 2.01349 A55 2.23476 0.00021 0.00000 -0.00743 -0.00736 2.22740 A56 1.84780 0.00004 0.00000 -0.00228 -0.00251 1.84529 A57 2.23327 -0.00006 0.00000 0.00410 0.00418 2.23745 A58 2.19146 0.00006 0.00000 -0.00322 -0.00313 2.18833 D1 3.06899 -0.00029 0.00000 -0.06044 -0.06045 3.00854 D2 -0.10077 -0.00025 0.00000 0.05624 0.05644 -0.04433 D3 -0.12202 0.00036 0.00000 -0.07407 -0.07399 -0.19601 D4 2.99141 0.00040 0.00000 0.04262 0.04290 3.03431 D5 -3.12940 0.00049 0.00000 0.03713 0.03713 -3.09227 D6 -0.49431 0.00056 0.00000 0.00804 0.00802 -0.48629 D7 1.30604 0.00038 0.00000 0.02495 0.02515 1.33120 D8 0.06358 -0.00019 0.00000 0.05148 0.05144 0.11502 D9 2.69867 -0.00012 0.00000 0.02238 0.02233 2.72099 D10 -1.78416 -0.00029 0.00000 0.03930 0.03946 -1.74470 D11 -3.03063 -0.00018 0.00000 0.04203 0.04187 -2.98876 D12 0.13064 -0.00036 0.00000 0.06706 0.06696 0.19760 D13 0.13902 -0.00020 0.00000 -0.07433 -0.07407 0.06494 D14 -2.98290 -0.00038 0.00000 -0.04930 -0.04898 -3.03189 D15 0.75673 -0.00008 0.00000 0.03600 0.03605 0.79278 D16 -2.38438 -0.00001 0.00000 0.03400 0.03405 -2.35033 D17 -2.41674 -0.00005 0.00000 0.16815 0.16810 -2.24863 D18 0.72534 0.00002 0.00000 0.16615 0.16610 0.89144 D19 -2.73370 0.00019 0.00000 0.02448 0.02416 -2.70954 D20 -0.08685 0.00018 0.00000 -0.03203 -0.03188 -0.11873 D21 1.75240 0.00031 0.00000 -0.01632 -0.01641 1.73600 D22 0.42854 -0.00001 0.00000 0.05079 0.05059 0.47912 D23 3.07538 -0.00002 0.00000 -0.00572 -0.00545 3.06993 D24 -1.36855 0.00012 0.00000 0.00999 0.01002 -1.35853 D25 0.01438 0.00001 0.00000 -0.01193 -0.01204 0.00234 D26 -2.58127 -0.00018 0.00000 0.01856 0.01845 -2.56283 D27 1.89627 -0.00031 0.00000 0.01285 0.01263 1.90890 D28 2.62486 0.00006 0.00000 -0.07332 -0.07330 2.55156 D29 0.02921 -0.00012 0.00000 -0.04283 -0.04282 -0.01361 D30 -1.77644 -0.00025 0.00000 -0.04855 -0.04864 -1.82507 D31 -1.86419 0.00022 0.00000 -0.05754 -0.05781 -1.92200 D32 1.82334 0.00003 0.00000 -0.02705 -0.02733 1.79601 D33 0.01770 -0.00010 0.00000 -0.03276 -0.03315 -0.01545 D34 -2.60872 -0.00004 0.00000 0.02735 0.02765 -2.58107 D35 -0.70849 -0.00016 0.00000 0.02804 0.02818 -0.68031 D36 1.63678 -0.00001 0.00000 0.02113 0.02128 1.65806 D37 1.55184 0.00004 0.00000 0.02681 0.02661 1.57845 D38 -2.83111 -0.00009 0.00000 0.02749 0.02714 -2.80397 D39 -0.48584 0.00007 0.00000 0.02058 0.02024 -0.46560 D40 -0.66440 0.00017 0.00000 0.03437 0.03441 -0.62998 D41 1.23584 0.00004 0.00000 0.03505 0.03494 1.27078 D42 -2.70208 0.00020 0.00000 0.02815 0.02804 -2.67404 D43 0.67056 0.00031 0.00000 0.04072 0.04051 0.71108 D44 -1.67129 0.00017 0.00000 0.04173 0.04151 -1.62978 D45 2.57396 0.00021 0.00000 0.03917 0.03895 2.61291 D46 -1.27592 0.00017 0.00000 0.03398 0.03390 -1.24202 D47 2.66542 0.00002 0.00000 0.03499 0.03489 2.70031 D48 0.62748 0.00007 0.00000 0.03244 0.03233 0.65981 D49 2.78816 0.00031 0.00000 0.04054 0.04051 2.82867 D50 0.44631 0.00016 0.00000 0.04155 0.04151 0.48782 D51 -1.59162 0.00021 0.00000 0.03899 0.03894 -1.55268 D52 -3.12648 0.00001 0.00000 -0.00759 -0.00760 -3.13408 D53 0.00604 0.00001 0.00000 -0.00824 -0.00825 -0.00220 D54 0.01462 -0.00006 0.00000 -0.00557 -0.00557 0.00905 D55 -3.13603 -0.00007 0.00000 -0.00622 -0.00622 3.14093 D56 3.13893 -0.00004 0.00000 0.00887 0.00887 -3.13538 D57 -0.02935 -0.00001 0.00000 0.02485 0.02483 -0.00452 D58 -0.00218 0.00003 0.00000 0.00686 0.00687 0.00469 D59 3.11272 0.00006 0.00000 0.02284 0.02282 3.13554 D60 -0.01421 0.00004 0.00000 -0.00042 -0.00043 -0.01464 D61 3.13469 0.00003 0.00000 0.00138 0.00138 3.13608 D62 3.13655 0.00004 0.00000 0.00024 0.00023 3.13678 D63 0.00227 0.00003 0.00000 0.00204 0.00204 0.00431 D64 0.00139 0.00002 0.00000 0.00509 0.00509 0.00647 D65 -3.13413 -0.00002 0.00000 0.00234 0.00234 -3.13178 D66 3.13561 0.00003 0.00000 0.00327 0.00327 3.13888 D67 0.00010 -0.00001 0.00000 0.00053 0.00053 0.00063 D68 0.01126 -0.00005 0.00000 -0.00378 -0.00378 0.00748 D69 -3.13203 -0.00005 0.00000 -0.00700 -0.00700 -3.13903 D70 -3.13641 -0.00001 0.00000 -0.00104 -0.00104 -3.13745 D71 0.00349 -0.00001 0.00000 -0.00425 -0.00426 -0.00077 D72 -0.01084 0.00002 0.00000 -0.00215 -0.00214 -0.01298 D73 -3.12553 -0.00001 0.00000 -0.01818 -0.01820 3.13946 D74 3.13243 0.00003 0.00000 0.00105 0.00106 3.13349 D75 0.01774 -0.00001 0.00000 -0.01498 -0.01500 0.00275 D76 -1.64032 -0.00032 0.00000 -0.00635 -0.00652 -1.64684 D77 0.43432 -0.00018 0.00000 0.00464 0.00453 0.43885 D78 3.00007 0.00019 0.00000 -0.02654 -0.02641 2.97366 D79 1.34474 -0.00042 0.00000 -0.00507 -0.00531 1.33942 D80 -2.86381 -0.00027 0.00000 0.00592 0.00574 -2.85807 D81 -0.29806 0.00010 0.00000 -0.02526 -0.02521 -0.32326 D82 2.97243 0.00020 0.00000 0.00476 0.00464 2.97707 D83 -0.01813 -0.00004 0.00000 0.01506 0.01505 -0.00308 D84 -0.00763 0.00029 0.00000 0.00366 0.00361 -0.00402 D85 -2.99819 0.00005 0.00000 0.01395 0.01402 -2.98416 D86 -1.26023 -0.00035 0.00000 0.01280 0.01270 -1.24753 D87 0.48057 -0.00040 0.00000 0.03595 0.03582 0.51639 D88 3.12881 -0.00009 0.00000 0.00674 0.00662 3.13543 D89 1.26633 0.00028 0.00000 -0.03392 -0.03413 1.23220 D90 -0.48501 0.00059 0.00000 -0.03401 -0.03404 -0.51904 D91 -3.13157 0.00005 0.00000 -0.01171 -0.01177 3.13984 D92 -1.32463 -0.00004 0.00000 0.00000 0.00012 -1.32451 D93 1.67060 0.00018 0.00000 -0.00915 -0.00910 1.66151 D94 0.31101 -0.00061 0.00000 0.01998 0.02004 0.33105 D95 -2.97694 -0.00039 0.00000 0.01082 0.01082 -2.96612 D96 2.87691 -0.00003 0.00000 -0.00374 -0.00368 2.87323 D97 -0.41103 0.00019 0.00000 -0.01289 -0.01290 -0.42393 Item Value Threshold Converged? Maximum Force 0.001167 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.348890 0.001800 NO RMS Displacement 0.079738 0.001200 NO Predicted change in Energy= 1.491388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065759 -0.022032 0.005589 2 8 0 -0.057232 -0.005271 1.221619 3 7 0 1.078739 -0.003294 -0.816883 4 6 0 0.728335 -0.205912 -2.168887 5 8 0 1.518917 -0.387924 -3.074151 6 6 0 -0.750126 -0.084966 -2.234548 7 1 0 -1.275257 -0.583632 -3.040822 8 6 0 -1.231773 0.024767 -0.911450 9 1 0 -2.181154 -0.366730 -0.565362 10 6 0 2.410869 0.089395 -0.347870 11 6 0 2.835258 -0.696759 0.725771 12 6 0 4.149827 -0.582139 1.176724 13 6 0 5.038931 0.294685 0.552921 14 6 0 4.607148 1.068664 -0.525804 15 6 0 3.291388 0.974827 -0.974606 16 1 0 2.946822 1.573584 -1.810424 17 1 0 5.293446 1.750961 -1.017442 18 1 0 6.063138 0.372450 0.902980 19 1 0 4.480523 -1.188232 2.014198 20 1 0 2.140561 -1.378278 1.201873 21 6 0 -0.553019 2.611979 -0.903981 22 1 0 -0.005725 2.949219 -0.034077 23 6 0 -1.822754 1.970000 -0.886547 24 1 0 -2.589467 2.043006 -0.126563 25 8 0 -2.286070 1.891361 -2.180582 26 6 0 -1.125144 1.818554 -2.910630 27 6 0 -0.107648 2.517181 -2.204885 28 1 0 0.869254 2.764482 -2.596841 29 1 0 -1.255298 1.746642 -3.982237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216176 0.000000 3 N 1.409498 2.333650 0.000000 4 C 2.322228 3.486102 1.411294 0.000000 5 O 3.482797 4.591766 2.331729 1.215587 0.000000 6 C 2.343189 3.525840 2.315425 1.484852 2.438293 7 H 3.325493 4.470625 3.289984 2.217504 2.801218 8 C 1.484163 2.435248 2.312617 2.340168 3.523335 9 H 2.218040 2.799107 3.289719 3.326001 4.470459 10 C 2.504203 2.926394 1.415321 2.496843 2.907924 11 C 3.064280 3.015049 2.438449 3.613737 4.033304 12 C 4.410945 4.246662 3.706901 4.800131 5.002934 13 C 5.143709 5.148593 4.200985 5.122506 5.100207 14 C 4.827842 5.095416 3.699121 4.401074 4.260621 15 C 3.636612 4.122773 2.424338 3.064261 3.067057 16 H 3.862582 4.550869 2.638826 2.866494 2.735587 17 H 5.736826 6.060323 4.569617 5.098570 4.801245 18 H 6.206794 6.140288 5.286147 6.183121 6.086516 19 H 5.105214 4.755922 4.581619 5.704565 5.941625 20 H 2.852779 2.591493 2.663348 3.838078 4.433016 21 C 2.828914 3.407929 3.083808 3.344005 4.242874 22 H 2.972122 3.210675 3.241323 3.879576 4.764778 23 C 2.801987 3.385724 3.509615 3.589854 4.638124 24 H 3.263580 3.524947 4.256714 4.498503 5.610394 25 O 3.656529 4.487751 4.095282 3.672239 4.524549 26 C 3.607546 4.641363 3.544010 2.843243 3.447658 27 C 3.366831 4.255142 3.112371 2.848754 3.441072 28 H 3.925755 4.807343 3.297380 3.004371 3.253852 29 H 4.521722 5.620025 4.304587 3.321973 3.616250 6 7 8 9 10 6 C 0.000000 7 H 1.083747 0.000000 8 C 1.412309 2.215009 0.000000 9 H 2.216623 2.644919 1.083684 0.000000 10 C 3.685355 4.614377 3.686548 4.619743 0.000000 11 C 4.689643 5.576410 4.443178 5.190408 1.396728 12 C 5.991118 6.871625 5.804346 6.569824 2.408178 13 C 6.436404 7.318155 6.445074 7.336052 2.785728 14 C 5.740301 6.607426 5.944026 6.938513 2.411280 15 C 4.363995 5.249027 4.622293 5.649422 1.397177 16 H 4.074076 4.898307 4.546169 5.622378 2.151540 17 H 6.432475 7.258943 6.750517 7.781943 3.393874 18 H 7.514910 8.385684 7.525209 8.406590 3.870893 19 H 6.828523 7.684255 6.531547 7.190754 3.390452 20 H 4.673085 5.504520 4.219871 4.777403 2.151472 21 C 3.013764 3.911476 2.674777 3.411480 3.931580 22 H 3.821320 4.809705 3.290197 4.001284 3.757257 23 C 2.681516 3.385512 2.033177 2.385774 4.663733 24 H 3.514974 4.137545 2.555908 2.483161 5.372981 25 O 2.503579 2.808442 2.491268 2.778294 5.354172 26 C 2.054535 2.410390 2.688078 3.375041 4.696926 27 C 2.680453 3.417183 3.024691 3.912084 3.960501 28 H 3.297423 4.000739 3.841991 4.820413 3.819756 29 H 2.581550 2.513331 3.520673 4.122934 5.421796 11 12 13 14 15 11 C 0.000000 12 C 1.394485 0.000000 13 C 2.422605 1.395871 0.000000 14 C 2.796919 2.415138 1.396111 0.000000 15 C 2.427661 2.790928 2.418644 1.393360 0.000000 16 H 3.405758 3.875231 3.405569 2.159138 1.084355 17 H 3.882373 3.400821 2.156747 1.085469 2.147663 18 H 3.404970 2.155675 1.085167 2.155468 3.401585 19 H 2.146739 1.085390 2.155503 3.400180 3.876315 20 H 1.083394 2.161393 3.408884 3.880263 3.405667 21 C 5.008419 6.053799 6.225939 5.399274 4.179081 22 H 4.684197 5.586156 5.730590 5.005685 3.956484 23 C 5.604306 6.814853 7.208431 6.502783 5.210813 24 H 6.136809 7.349016 7.855621 7.273239 6.036940 25 O 6.432205 7.668800 7.979791 7.136637 5.779486 26 C 5.935907 7.091904 7.232854 6.253711 4.895490 27 C 5.251556 6.258367 6.247580 5.210260 3.930125 28 H 5.185085 6.016795 5.779888 4.597483 3.420708 29 H 6.698372 7.826460 7.892601 6.839215 5.505806 16 17 18 19 20 16 H 0.000000 17 H 2.483330 0.000000 18 H 4.303104 2.486109 0.000000 19 H 4.960605 4.300064 2.484996 0.000000 20 H 4.293888 4.965700 4.305925 2.484232 0.000000 21 C 3.761488 5.910616 7.214854 6.949382 5.254726 22 H 3.710164 5.521235 6.659497 6.437418 4.986115 23 C 4.874377 7.120774 8.242685 7.623651 5.592882 24 H 5.805708 7.938468 8.872333 8.062786 5.986910 25 O 5.255584 7.669529 9.029104 8.536209 6.459614 26 C 4.225088 6.692311 8.264758 8.044762 6.147946 27 C 3.221143 5.582914 7.234451 7.251348 5.642255 28 H 2.520512 4.805747 6.704252 7.065897 5.762717 29 H 4.733343 7.188608 8.905798 8.801725 6.940604 21 22 23 24 25 21 C 0.000000 22 H 1.081663 0.000000 23 C 1.422909 2.233198 0.000000 24 H 2.252827 2.739617 1.082014 0.000000 25 O 2.269905 3.305530 1.376726 2.081836 0.000000 26 C 2.232373 3.287257 2.146278 3.153672 1.373324 27 C 1.378293 2.215728 2.231370 3.271649 2.266664 28 H 2.216279 2.714309 3.286825 4.311096 3.300255 29 H 3.273785 4.312261 3.155186 4.090729 2.080720 26 27 28 29 26 C 0.000000 27 C 1.421779 0.000000 28 H 2.229544 1.081261 0.000000 29 H 1.081875 2.251625 2.732955 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436464 1.433549 -0.303227 2 8 0 -0.001037 2.450007 0.201241 3 7 0 -0.302046 0.254906 -0.531459 4 6 0 0.450573 -0.670606 -1.285609 5 8 0 0.015679 -1.703391 -1.756647 6 6 0 1.840371 -0.148518 -1.311516 7 1 0 2.488262 -0.440835 -2.129621 8 6 0 1.829902 1.131878 -0.715618 9 1 0 2.475655 1.952807 -1.004491 10 6 0 -1.653920 0.062184 -0.159396 11 6 0 -2.602371 1.055379 -0.414059 12 6 0 -3.926846 0.847372 -0.030540 13 6 0 -4.307024 -0.346244 0.585254 14 6 0 -3.352875 -1.336530 0.826210 15 6 0 -2.023294 -1.133219 0.462437 16 1 0 -1.275152 -1.896010 0.647534 17 1 0 -3.641459 -2.268269 1.302473 18 1 0 -5.341151 -0.505502 0.873013 19 1 0 -4.664714 1.619834 -0.222699 20 1 0 -2.300464 1.977263 -0.896475 21 6 0 1.809641 -0.018058 1.699267 22 1 0 1.081752 0.373093 2.397245 23 6 0 2.804829 0.744091 1.025918 24 1 0 3.244774 1.681111 1.340871 25 8 0 3.667602 -0.127116 0.399823 26 6 0 2.860138 -1.203803 0.126386 27 6 0 1.848483 -1.269599 1.123220 28 1 0 1.160905 -2.092103 1.264101 29 1 0 3.343524 -2.028988 -0.379441 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9591363 0.3176811 0.2950224 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.1271892072 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.22D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 8.70D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999758 -0.021773 -0.002341 -0.002018 Ang= -2.52 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.732845832 A.U. after 16 cycles NFock= 16 Conv=0.31D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.19048329D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20452907895 words. Actual scratch disk usage= 16191502199 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1385355484D+00 E2= -0.3918008626D+00 alpha-beta T2 = 0.6877008395D+00 E2= -0.2082222494D+01 beta-beta T2 = 0.1385355484D+00 E2= -0.3918008626D+00 ANorm= 0.1401703227D+01 E2 = -0.2865824220D+01 EUMP2 = -0.81859867005137D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=7.67D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.18D-04 Max=1.66D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.88D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.72D-04 Max=8.23D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.68D-05 Max=2.53D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.72D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-05 Max=3.33D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.71D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.80D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.98D-07 Max=1.36D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.70D-07 Max=3.71D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.84D-08 Max=2.34D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.58D-08 Max=5.62D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.01D-08 Max=3.52D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.02D-09 Max=6.54D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.01D-09 Max=2.96D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.65D-10 Max=1.37D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.53D-10 Max=5.89D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.17D-11 Max=1.36D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.01D-11 Max=5.36D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000704311 0.005078813 0.000704356 2 8 -0.000041596 -0.001130932 0.000215489 3 7 -0.000709468 -0.004736628 0.000571216 4 6 0.000653612 0.004600619 -0.001756067 5 8 -0.000141899 -0.000264330 0.000086196 6 6 -0.001296536 -0.000584147 -0.002702538 7 1 -0.000204131 -0.000474670 0.000407871 8 6 -0.002700550 0.000847314 0.001343327 9 1 0.000230853 -0.001173861 -0.000508001 10 6 0.000366841 0.000180402 0.000237099 11 6 0.000123173 0.000501275 0.000026539 12 6 -0.000060106 -0.000320107 0.000089272 13 6 -0.000083095 -0.000088426 -0.000038948 14 6 0.000016519 0.000268575 -0.000097929 15 6 0.000056420 0.000027950 0.000144745 16 1 0.000199258 -0.000409951 -0.000247923 17 1 -0.000006748 -0.000051792 0.000038972 18 1 0.000005461 0.000027399 0.000071754 19 1 0.000028283 0.000044871 -0.000012860 20 1 -0.000134615 -0.000050466 0.000046933 21 6 0.001002993 0.001982130 -0.000509837 22 1 0.000172865 -0.000047192 -0.000062766 23 6 0.000534008 -0.002296291 0.002236679 24 1 -0.000009514 0.000733708 0.000273100 25 8 -0.001926919 -0.001445934 -0.000071113 26 6 0.002326666 -0.002665293 -0.001420016 27 6 0.001024294 0.000734312 0.001135515 28 1 -0.000052575 0.000309667 0.000192701 29 1 -0.000077805 0.000402983 -0.000393765 ------------------------------------------------------------------- Cartesian Forces: Max 0.005078813 RMS 0.001261882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002034263 RMS 0.000523399 Search for a saddle point. Step number 8 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00232 0.00413 0.01245 0.01359 0.01835 Eigenvalues --- 0.01920 0.01995 0.02112 0.02177 0.02192 Eigenvalues --- 0.02201 0.02211 0.02215 0.02217 0.02220 Eigenvalues --- 0.02224 0.02594 0.03125 0.03475 0.03572 Eigenvalues --- 0.04007 0.04257 0.04496 0.05163 0.05808 Eigenvalues --- 0.06697 0.07104 0.07421 0.07680 0.07987 Eigenvalues --- 0.08536 0.09386 0.13002 0.14879 0.15118 Eigenvalues --- 0.15641 0.15856 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16590 0.21268 0.22001 Eigenvalues --- 0.22003 0.23504 0.24901 0.24940 0.24960 Eigenvalues --- 0.25050 0.30362 0.31782 0.34213 0.34796 Eigenvalues --- 0.35587 0.35591 0.35601 0.35929 0.35979 Eigenvalues --- 0.35994 0.36008 0.36142 0.36156 0.36185 Eigenvalues --- 0.36208 0.38506 0.41075 0.41647 0.42163 Eigenvalues --- 0.42617 0.42705 0.43452 0.44798 0.46685 Eigenvalues --- 0.46916 0.47240 0.47446 0.49271 1.00308 Eigenvalues --- 1.00695 Eigenvectors required to have negative eigenvalues: D17 R12 D18 R10 D28 1 0.35461 -0.34686 0.34598 -0.30799 -0.17841 D1 D30 D31 D15 D13 1 -0.14501 -0.14495 -0.12894 0.12869 -0.12337 RFO step: Lambda0=3.257457352D-05 Lambda=-7.94913210D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03921029 RMS(Int)= 0.00064317 Iteration 2 RMS(Cart)= 0.00101979 RMS(Int)= 0.00021177 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00021177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29824 0.00020 0.00000 0.00019 0.00019 2.29843 R2 2.66357 0.00010 0.00000 0.00098 0.00121 2.66477 R3 2.80466 0.00053 0.00000 -0.00015 -0.00010 2.80456 R4 2.66696 0.00094 0.00000 0.00267 0.00275 2.66971 R5 2.67457 0.00058 0.00000 0.00141 0.00141 2.67598 R6 2.29713 -0.00012 0.00000 0.00010 0.00010 2.29723 R7 2.80596 0.00037 0.00000 0.00082 0.00066 2.80662 R8 2.04798 0.00001 0.00000 -0.00050 -0.00050 2.04749 R9 2.66888 0.00203 0.00000 -0.00323 -0.00348 2.66539 R10 3.88251 -0.00180 0.00000 0.02918 0.02918 3.91168 R11 2.04787 0.00006 0.00000 -0.00005 -0.00005 2.04782 R12 3.84215 -0.00128 0.00000 0.03232 0.03231 3.87445 R13 2.63943 -0.00009 0.00000 0.00073 0.00073 2.64016 R14 2.64028 0.00003 0.00000 0.00152 0.00153 2.64181 R15 2.63520 -0.00012 0.00000 -0.00022 -0.00023 2.63497 R16 2.04732 0.00014 0.00000 0.00007 0.00007 2.04739 R17 2.63781 0.00000 0.00000 -0.00014 -0.00015 2.63767 R18 2.05109 -0.00003 0.00000 -0.00003 -0.00003 2.05106 R19 2.63827 0.00013 0.00000 0.00045 0.00045 2.63872 R20 2.05067 0.00003 0.00000 0.00018 0.00018 2.05085 R21 2.63307 0.00003 0.00000 0.00011 0.00011 2.63318 R22 2.05124 -0.00005 0.00000 -0.00010 -0.00010 2.05114 R23 2.04913 -0.00010 0.00000 -0.00092 -0.00092 2.04821 R24 2.04405 0.00002 0.00000 0.00029 0.00029 2.04434 R25 2.68891 0.00189 0.00000 -0.00060 -0.00065 2.68826 R26 2.60460 0.00014 0.00000 0.00274 0.00268 2.60728 R27 2.04471 0.00025 0.00000 0.00074 0.00074 2.04545 R28 2.60163 0.00136 0.00000 -0.00052 -0.00040 2.60123 R29 2.59521 0.00180 0.00000 0.00267 0.00276 2.59796 R30 2.68677 0.00198 0.00000 -0.00066 -0.00064 2.68613 R31 2.04445 0.00037 0.00000 0.00105 0.00105 2.04550 R32 2.04329 -0.00005 0.00000 -0.00010 -0.00010 2.04319 A1 2.18655 0.00006 0.00000 0.00156 0.00122 2.18778 A2 2.24322 0.00005 0.00000 -0.00115 -0.00148 2.24174 A3 1.85143 -0.00003 0.00000 0.00272 0.00216 1.85358 A4 1.93424 0.00066 0.00000 0.00573 0.00421 1.93845 A5 2.17945 -0.00098 0.00000 -0.00441 -0.00572 2.17372 A6 2.16585 0.00037 0.00000 0.00647 0.00515 2.17100 A7 2.18150 0.00014 0.00000 0.00093 0.00100 2.18251 A8 1.85239 -0.00013 0.00000 0.00344 0.00273 1.85512 A9 2.24828 0.00003 0.00000 -0.00284 -0.00278 2.24550 A10 2.06904 0.00016 0.00000 0.00604 0.00588 2.07492 A11 1.88018 -0.00012 0.00000 0.00221 0.00180 1.88198 A12 1.84602 -0.00071 0.00000 -0.02155 -0.02143 1.82459 A13 2.17423 0.00004 0.00000 0.01020 0.01019 2.18443 A14 1.66398 0.00035 0.00000 -0.00944 -0.00939 1.65459 A15 1.74573 0.00014 0.00000 -0.00078 -0.00086 1.74487 A16 1.88438 -0.00005 0.00000 0.00332 0.00302 1.88740 A17 2.07094 0.00013 0.00000 0.00888 0.00894 2.07988 A18 1.82447 -0.00060 0.00000 -0.02961 -0.02941 1.79506 A19 2.17717 -0.00017 0.00000 -0.00071 -0.00073 2.17644 A20 1.75681 0.00010 0.00000 0.00174 0.00164 1.75845 A21 1.65799 0.00056 0.00000 0.00527 0.00530 1.66328 A22 2.09885 -0.00050 0.00000 -0.00504 -0.00505 2.09380 A23 2.07833 0.00057 0.00000 0.00639 0.00638 2.08471 A24 2.10601 -0.00007 0.00000 -0.00134 -0.00134 2.10467 A25 2.08145 0.00020 0.00000 0.00132 0.00132 2.08277 A26 2.09098 -0.00015 0.00000 -0.00072 -0.00072 2.09026 A27 2.11072 -0.00005 0.00000 -0.00059 -0.00059 2.11012 A28 2.10315 -0.00014 0.00000 -0.00016 -0.00017 2.10298 A29 2.08385 0.00012 0.00000 0.00009 0.00009 2.08394 A30 2.09615 0.00002 0.00000 0.00009 0.00009 2.09624 A31 2.09041 0.00006 0.00000 -0.00053 -0.00053 2.08988 A32 2.09674 -0.00006 0.00000 0.00003 0.00003 2.09676 A33 2.09604 -0.00000 0.00000 0.00049 0.00049 2.09653 A34 2.09855 -0.00006 0.00000 0.00094 0.00095 2.09950 A35 2.09773 -0.00001 0.00000 -0.00033 -0.00033 2.09740 A36 2.08690 0.00006 0.00000 -0.00060 -0.00061 2.08629 A37 2.08669 -0.00000 0.00000 -0.00022 -0.00024 2.08645 A38 2.08913 0.00003 0.00000 0.00176 0.00173 2.09086 A39 2.10732 -0.00003 0.00000 -0.00166 -0.00169 2.10563 A40 2.19238 0.00007 0.00000 -0.00037 -0.00036 2.19202 A41 2.23575 -0.00030 0.00000 -0.00302 -0.00301 2.23274 A42 1.84303 0.00021 0.00000 0.00254 0.00249 1.84552 A43 1.74379 0.00105 0.00000 0.00591 0.00590 1.74969 A44 1.85368 0.00008 0.00000 0.00044 0.00048 1.85416 A45 1.60246 -0.00081 0.00000 -0.02051 -0.02054 1.58192 A46 2.22747 -0.00034 0.00000 -0.00070 -0.00074 2.22672 A47 1.89079 -0.00015 0.00000 0.00221 0.00218 1.89297 A48 2.01040 0.00022 0.00000 0.00505 0.00506 2.01545 A49 1.79077 -0.00004 0.00000 0.00665 0.00645 1.79722 A50 1.59929 -0.00068 0.00000 -0.01059 -0.01066 1.58863 A51 1.73279 0.00106 0.00000 -0.00539 -0.00534 1.72745 A52 1.86118 -0.00021 0.00000 -0.00013 -0.00011 1.86107 A53 1.89130 -0.00033 0.00000 0.00225 0.00215 1.89345 A54 2.01349 0.00021 0.00000 -0.00185 -0.00182 2.01167 A55 2.22740 -0.00007 0.00000 0.00770 0.00765 2.23504 A56 1.84529 0.00026 0.00000 0.00135 0.00136 1.84665 A57 2.23745 -0.00039 0.00000 -0.00267 -0.00270 2.23475 A58 2.18833 0.00015 0.00000 0.00222 0.00222 2.19055 D1 3.00854 0.00009 0.00000 0.02367 0.02362 3.03216 D2 -0.04433 -0.00054 0.00000 -0.07127 -0.07106 -0.11539 D3 -0.19601 0.00139 0.00000 0.07318 0.07326 -0.12274 D4 3.03431 0.00076 0.00000 -0.02176 -0.02142 3.01289 D5 -3.09227 0.00055 0.00000 0.01620 0.01621 -3.07605 D6 -0.48629 0.00035 0.00000 0.03401 0.03408 -0.45221 D7 1.33120 0.00070 0.00000 0.02535 0.02543 1.35662 D8 0.11502 -0.00081 0.00000 -0.03560 -0.03562 0.07940 D9 2.72099 -0.00101 0.00000 -0.01780 -0.01775 2.70324 D10 -1.74470 -0.00065 0.00000 -0.02646 -0.02640 -1.77111 D11 -2.98876 -0.00039 0.00000 -0.04691 -0.04700 -3.03576 D12 0.19760 -0.00144 0.00000 -0.08061 -0.08071 0.11689 D13 0.06494 0.00016 0.00000 0.04648 0.04684 0.11178 D14 -3.03189 -0.00089 0.00000 0.01278 0.01313 -3.01876 D15 0.79278 -0.00020 0.00000 -0.00803 -0.00810 0.78469 D16 -2.35033 -0.00019 0.00000 -0.00401 -0.00408 -2.35441 D17 -2.24863 -0.00091 0.00000 -0.11508 -0.11501 -2.36364 D18 0.89144 -0.00090 0.00000 -0.11106 -0.11099 0.78045 D19 -2.70954 0.00084 0.00000 0.02405 0.02406 -2.68548 D20 -0.11873 0.00098 0.00000 0.05570 0.05574 -0.06299 D21 1.73600 0.00079 0.00000 0.04673 0.04665 1.78264 D22 0.47912 -0.00027 0.00000 -0.01153 -0.01142 0.46770 D23 3.06993 -0.00013 0.00000 0.02013 0.02026 3.09020 D24 -1.35853 -0.00032 0.00000 0.01115 0.01117 -1.34736 D25 0.00234 -0.00008 0.00000 -0.01230 -0.01234 -0.01000 D26 -2.56283 0.00002 0.00000 -0.03528 -0.03527 -2.59810 D27 1.90890 -0.00071 0.00000 -0.04303 -0.04298 1.86592 D28 2.55156 0.00011 0.00000 0.01987 0.01989 2.57144 D29 -0.01361 0.00021 0.00000 -0.00311 -0.00304 -0.01665 D30 -1.82507 -0.00052 0.00000 -0.01086 -0.01075 -1.83583 D31 -1.92200 0.00068 0.00000 0.01091 0.01087 -1.91113 D32 1.79601 0.00078 0.00000 -0.01207 -0.01205 1.78396 D33 -0.01545 0.00004 0.00000 -0.01982 -0.01976 -0.03521 D34 -2.58107 0.00005 0.00000 0.02335 0.02365 -2.55742 D35 -0.68031 -0.00032 0.00000 0.02323 0.02351 -0.65679 D36 1.65806 0.00010 0.00000 0.02904 0.02929 1.68735 D37 1.57845 -0.00006 0.00000 0.02664 0.02665 1.60510 D38 -2.80397 -0.00043 0.00000 0.02653 0.02652 -2.77745 D39 -0.46560 -0.00001 0.00000 0.03234 0.03230 -0.43330 D40 -0.62998 -0.00024 0.00000 0.01890 0.01891 -0.61107 D41 1.27078 -0.00061 0.00000 0.01879 0.01878 1.28956 D42 -2.67404 -0.00019 0.00000 0.02460 0.02456 -2.64948 D43 0.71108 0.00025 0.00000 0.01857 0.01844 0.72951 D44 -1.62978 0.00000 0.00000 0.01577 0.01564 -1.61414 D45 2.61291 0.00004 0.00000 0.01737 0.01714 2.63005 D46 -1.24202 0.00046 0.00000 0.02347 0.02350 -1.21852 D47 2.70031 0.00021 0.00000 0.02067 0.02070 2.72101 D48 0.65981 0.00024 0.00000 0.02227 0.02220 0.68202 D49 2.82867 0.00044 0.00000 0.02221 0.02224 2.85091 D50 0.48782 0.00019 0.00000 0.01940 0.01944 0.50726 D51 -1.55268 0.00022 0.00000 0.02100 0.02094 -1.53174 D52 -3.13408 0.00004 0.00000 0.00795 0.00793 -3.12615 D53 -0.00220 0.00002 0.00000 0.00854 0.00852 0.00632 D54 0.00905 0.00003 0.00000 0.00386 0.00386 0.01291 D55 3.14093 0.00000 0.00000 0.00445 0.00445 -3.13780 D56 -3.13538 -0.00008 0.00000 -0.00914 -0.00914 3.13866 D57 -0.00452 -0.00026 0.00000 -0.02218 -0.02219 -0.02672 D58 0.00469 -0.00007 0.00000 -0.00511 -0.00510 -0.00042 D59 3.13554 -0.00025 0.00000 -0.01815 -0.01815 3.11739 D60 -0.01464 0.00003 0.00000 0.00077 0.00076 -0.01387 D61 3.13608 -0.00002 0.00000 -0.00168 -0.00168 3.13439 D62 3.13678 0.00006 0.00000 0.00017 0.00017 3.13695 D63 0.00431 0.00001 0.00000 -0.00228 -0.00228 0.00203 D64 0.00647 -0.00006 0.00000 -0.00411 -0.00411 0.00236 D65 -3.13178 -0.00005 0.00000 -0.00235 -0.00235 -3.13413 D66 3.13888 0.00000 0.00000 -0.00165 -0.00165 3.13723 D67 0.00063 0.00001 0.00000 0.00012 0.00011 0.00074 D68 0.00748 0.00002 0.00000 0.00285 0.00285 0.01033 D69 -3.13903 0.00008 0.00000 0.00600 0.00600 -3.13303 D70 -3.13745 0.00001 0.00000 0.00109 0.00109 -3.13636 D71 -0.00077 0.00007 0.00000 0.00424 0.00423 0.00346 D72 -0.01298 0.00004 0.00000 0.00171 0.00171 -0.01127 D73 3.13946 0.00023 0.00000 0.01487 0.01486 -3.12887 D74 3.13349 -0.00002 0.00000 -0.00141 -0.00141 3.13208 D75 0.00275 0.00016 0.00000 0.01174 0.01173 0.01448 D76 -1.64684 -0.00053 0.00000 0.00038 0.00036 -1.64648 D77 0.43885 0.00040 0.00000 0.00637 0.00638 0.44523 D78 2.97366 0.00001 0.00000 0.01988 0.01991 2.99356 D79 1.33942 -0.00072 0.00000 -0.00534 -0.00541 1.33401 D80 -2.85807 0.00021 0.00000 0.00065 0.00061 -2.85746 D81 -0.32326 -0.00018 0.00000 0.01416 0.01413 -0.30913 D82 2.97707 -0.00005 0.00000 -0.00508 -0.00510 2.97196 D83 -0.00308 -0.00020 0.00000 -0.01137 -0.01134 -0.01442 D84 -0.00402 0.00010 0.00000 0.00049 0.00051 -0.00351 D85 -2.98416 -0.00005 0.00000 -0.00579 -0.00573 -2.98989 D86 -1.24753 -0.00072 0.00000 -0.02213 -0.02211 -1.26964 D87 0.51639 0.00009 0.00000 -0.02272 -0.02272 0.49366 D88 3.13543 -0.00044 0.00000 -0.01318 -0.01316 3.12228 D89 1.23220 0.00088 0.00000 0.01379 0.01385 1.24605 D90 -0.51904 0.00002 0.00000 0.02292 0.02296 -0.49608 D91 3.13984 0.00034 0.00000 0.00785 0.00795 -3.13540 D92 -1.32451 0.00035 0.00000 -0.00270 -0.00260 -1.32712 D93 1.66151 0.00043 0.00000 0.00278 0.00285 1.66435 D94 0.33105 -0.00007 0.00000 -0.01548 -0.01547 0.31559 D95 -2.96612 0.00001 0.00000 -0.01000 -0.01002 -2.97613 D96 2.87323 -0.00036 0.00000 -0.00204 -0.00196 2.87127 D97 -0.42393 -0.00027 0.00000 0.00344 0.00349 -0.42045 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000523 0.000300 NO Maximum Displacement 0.167774 0.001800 NO RMS Displacement 0.039220 0.001200 NO Predicted change in Energy=-4.081206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064226 -0.042942 -0.012125 2 8 0 -0.057159 -0.056266 1.204058 3 7 0 1.081092 -0.046746 -0.834755 4 6 0 0.727558 -0.171968 -2.196812 5 8 0 1.515126 -0.307583 -3.112850 6 6 0 -0.754216 -0.087623 -2.252070 7 1 0 -1.275369 -0.565383 -3.073093 8 6 0 -1.231539 -0.000987 -0.927657 9 1 0 -2.183389 -0.392149 -0.588117 10 6 0 2.410572 0.067580 -0.360770 11 6 0 2.822748 -0.676630 0.747468 12 6 0 4.129477 -0.539950 1.214407 13 6 0 5.024480 0.318222 0.573511 14 6 0 4.607038 1.047290 -0.541833 15 6 0 3.299341 0.930544 -1.008648 16 1 0 2.972568 1.484802 -1.880878 17 1 0 5.299494 1.710633 -1.050367 18 1 0 6.042238 0.414940 0.937673 19 1 0 4.448843 -1.112527 2.079389 20 1 0 2.123822 -1.344043 1.237248 21 6 0 -0.524665 2.599827 -0.890762 22 1 0 0.046485 2.916678 -0.028371 23 6 0 -1.798625 1.967904 -0.853500 24 1 0 -2.547772 2.037957 -0.075377 25 8 0 -2.285303 1.892092 -2.138872 26 6 0 -1.141274 1.840030 -2.899475 27 6 0 -0.105550 2.520098 -2.202856 28 1 0 0.864636 2.770984 -2.608817 29 1 0 -1.299701 1.781807 -3.968664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216277 0.000000 3 N 1.410138 2.335051 0.000000 4 C 2.327322 3.492146 1.412752 0.000000 5 O 3.489825 4.601188 2.333696 1.215639 0.000000 6 C 2.344234 3.525860 2.319226 1.485200 2.437054 7 H 3.333067 4.476300 3.291209 2.221342 2.802660 8 C 1.484108 2.434427 2.314949 2.340523 3.523242 9 H 2.223637 2.800993 3.291955 3.333165 4.478888 10 C 2.501679 2.924674 1.416068 2.502194 2.918307 11 C 3.051747 2.981139 2.435887 3.648738 4.092447 12 C 4.397561 4.214496 3.706071 4.831654 5.061025 13 C 5.135012 5.134286 4.203180 5.136003 5.128007 14 C 4.825962 5.101049 3.703378 4.390434 4.243315 15 C 3.640648 4.139560 2.430219 3.039957 3.023913 16 H 3.879221 4.590312 2.649093 2.807983 2.618117 17 H 5.737811 6.074381 4.574908 5.075542 4.759042 18 H 6.196828 6.123368 5.288442 6.198006 6.117476 19 H 5.087852 4.710196 4.579287 5.746174 6.017805 20 H 2.835728 2.533012 2.657717 3.887941 4.513105 21 C 2.822806 3.414918 3.096117 3.310087 4.189445 22 H 2.961735 3.219941 3.240764 3.834806 4.697529 23 C 2.785597 3.370981 3.514533 3.572834 4.611231 24 H 3.240701 3.496552 4.253387 4.484646 5.588823 25 O 3.633262 4.464964 4.097857 3.652538 4.497828 26 C 3.611427 4.648680 3.572381 2.834502 3.422606 27 C 3.371970 4.271657 3.141418 2.818036 3.383853 28 H 3.940022 4.835397 3.336728 2.974812 3.186654 29 H 4.528831 5.628453 4.339720 3.326631 3.608493 6 7 8 9 10 6 C 0.000000 7 H 1.083483 0.000000 8 C 1.410465 2.218864 0.000000 9 H 2.214500 2.651342 1.083658 0.000000 10 C 3.690120 4.619903 3.686602 4.622501 0.000000 11 C 4.705191 5.603894 4.438443 5.189038 1.397115 12 C 6.005956 6.898961 5.798224 6.566826 2.409337 13 C 6.445304 7.332570 6.441519 7.335351 2.787152 14 C 5.740729 6.603840 5.944470 6.941471 2.411862 15 C 4.360514 5.237147 4.626357 5.655678 1.397985 16 H 4.061923 4.865142 4.559683 5.637203 2.152925 17 H 6.428470 7.245723 6.752710 7.786457 3.394266 18 H 7.524547 8.402062 7.520656 8.404782 3.872416 19 H 6.847173 7.721013 6.522621 7.184777 3.391397 20 H 4.694362 5.544354 4.212964 4.773901 2.151410 21 C 3.021297 3.917229 2.695416 3.434367 3.912644 22 H 3.822536 4.810653 3.309808 4.029142 3.717090 23 C 2.696661 3.408509 2.050273 2.405893 4.644497 24 H 3.531703 4.169256 2.572187 2.510198 5.343127 25 O 2.505257 2.816366 2.482178 2.762785 5.342446 26 C 2.069974 2.415396 2.699177 3.378017 4.711922 27 C 2.687637 3.412621 3.041356 3.925044 3.967240 28 H 3.304479 3.990805 3.860579 4.835193 3.840837 29 H 2.595962 2.512358 3.525723 4.115227 5.451752 11 12 13 14 15 11 C 0.000000 12 C 1.394365 0.000000 13 C 2.422317 1.395793 0.000000 14 C 2.796049 2.414906 1.396349 0.000000 15 C 2.427775 2.791675 2.419560 1.393419 0.000000 16 H 3.406235 3.875415 3.405184 2.157765 1.083867 17 H 3.881432 3.400480 2.156716 1.085416 2.147299 18 H 3.404823 2.155702 1.085264 2.156062 3.402571 19 H 2.146673 1.085373 2.155474 3.400094 3.877043 20 H 1.083430 2.160957 3.408443 3.879428 3.405824 21 C 4.962272 5.995912 6.175988 5.372755 4.174138 22 H 4.606672 5.492139 5.647537 4.955492 3.935321 23 C 5.560013 6.760766 7.163280 6.478980 5.204753 24 H 6.073594 7.272881 7.792147 7.238115 6.023794 25 O 6.404801 7.636014 7.954057 7.125208 5.778428 26 C 5.945354 7.097121 7.238374 6.263385 4.911360 27 C 5.243893 6.243158 6.234877 5.209285 3.942855 28 H 5.194699 6.019843 5.783387 4.609676 3.446092 29 H 6.729071 7.856892 7.922670 6.868206 5.535118 16 17 18 19 20 16 H 0.000000 17 H 2.480995 0.000000 18 H 4.302523 2.486522 0.000000 19 H 4.960768 4.299909 2.485071 0.000000 20 H 4.294815 4.964788 4.305548 2.483651 0.000000 21 C 3.801874 5.893808 7.158290 6.880345 5.205480 22 H 3.747534 5.485721 6.568180 6.329131 4.906207 23 C 4.904404 7.105508 8.191406 7.557893 5.543087 24 H 5.834378 7.914376 8.800495 7.970018 5.914787 25 O 5.279929 7.664654 8.999725 8.495304 6.427375 26 C 4.252931 6.702197 8.267855 8.047116 6.157244 27 C 3.263483 5.585515 7.217334 7.230220 5.633472 28 H 2.574401 4.818826 6.703439 7.064522 5.771587 29 H 4.764383 7.216017 8.935577 8.831867 6.970866 21 22 23 24 25 21 C 0.000000 22 H 1.081816 0.000000 23 C 1.422565 2.232810 0.000000 24 H 2.252447 2.739440 1.082407 0.000000 25 O 2.271237 3.307753 1.376512 2.085229 0.000000 26 C 2.234373 3.288340 2.152783 3.161162 1.374784 27 C 1.379711 2.215576 2.234319 3.274611 2.269319 28 H 2.216114 2.710959 3.289230 4.312792 3.303849 29 H 3.277700 4.315792 3.160349 4.096460 2.081277 26 27 28 29 26 C 0.000000 27 C 1.421440 0.000000 28 H 2.230433 1.081207 0.000000 29 H 1.082430 2.255914 2.740805 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.434704 1.425792 -0.331274 2 8 0 -0.011699 2.454004 0.140779 3 7 0 -0.306991 0.252258 -0.578655 4 6 0 0.473723 -0.707559 -1.260639 5 8 0 0.059237 -1.765920 -1.691744 6 6 0 1.853673 -0.160939 -1.313234 7 1 0 2.511226 -0.476036 -2.114653 8 6 0 1.829517 1.128420 -0.741936 9 1 0 2.479583 1.944816 -1.033870 10 6 0 -1.654241 0.056693 -0.188883 11 6 0 -2.595226 1.067840 -0.398780 12 6 0 -3.914256 0.868405 0.006979 13 6 0 -4.298037 -0.334441 0.602050 14 6 0 -3.353187 -1.344325 0.794889 15 6 0 -2.028778 -1.151034 0.407340 16 1 0 -1.293215 -1.935350 0.543586 17 1 0 -3.645701 -2.285454 1.249684 18 1 0 -5.327770 -0.486116 0.909366 19 1 0 -4.644692 1.655824 -0.149443 20 1 0 -2.291050 1.997208 -0.865226 21 6 0 1.770115 -0.004989 1.702879 22 1 0 1.015738 0.377773 2.377218 23 6 0 2.765323 0.771664 1.047089 24 1 0 3.179633 1.719366 1.366171 25 8 0 3.650241 -0.084068 0.431113 26 6 0 2.876414 -1.188589 0.164172 27 6 0 1.844094 -1.261843 1.138565 28 1 0 1.169289 -2.095180 1.277116 29 1 0 3.390641 -2.005347 -0.325860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9542180 0.3196878 0.2953052 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.4478248256 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.21D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.35D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 0.006285 0.002242 -0.001324 Ang= 0.78 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= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.731632618 A.U. after 15 cycles NFock= 15 Conv=0.42D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.16530203D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20470563088 words. Actual scratch disk usage= 16205955344 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1388676380D+00 E2= -0.3921656330D+00 alpha-beta T2 = 0.6886535094D+00 E2= -0.2082977928D+01 beta-beta T2 = 0.1388676380D+00 E2= -0.3921656330D+00 ANorm= 0.1402279853D+01 E2 = -0.2867309194D+01 EUMP2 = -0.81859894181212D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=7.42D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.18D-04 Max=1.48D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.85D-04 Max=1.28D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.71D-04 Max=7.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.69D-05 Max=2.48D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.75D-05 Max=1.08D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.44D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.73D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.72D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.00D-07 Max=1.15D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.69D-07 Max=4.07D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.78D-08 Max=2.10D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-08 Max=5.81D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=3.50D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.16D-09 Max=5.74D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.09D-09 Max=2.65D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.25D-10 Max=1.21D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.91D-10 Max=4.70D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.67D-11 Max=1.94D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.63D-11 Max=7.66D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000282628 -0.003216691 0.000120222 2 8 -0.000029016 0.001325117 -0.000222578 3 7 0.000242085 0.000390735 -0.000502284 4 6 -0.000075892 -0.001383626 0.000225018 5 8 0.000060619 0.000640367 -0.000027243 6 6 0.000037970 0.000712398 0.000301739 7 1 -0.000187594 -0.000544363 0.000534617 8 6 0.000063319 0.000751003 -0.000110331 9 1 0.000349338 -0.000382677 0.000117258 10 6 0.000053355 0.000337015 -0.000125000 11 6 -0.000094038 -0.000012144 0.000197182 12 6 -0.000015965 0.000017663 -0.000041238 13 6 0.000033309 0.000015007 -0.000050824 14 6 0.000000336 -0.000152102 0.000104091 15 6 0.000101663 -0.000123707 -0.000119484 16 1 0.000004472 0.000063678 0.000026470 17 1 -0.000023935 0.000032087 0.000030918 18 1 -0.000023268 0.000020661 -0.000002703 19 1 0.000002348 -0.000027189 -0.000045128 20 1 0.000084232 0.000129250 0.000017073 21 6 -0.000156967 0.000403706 -0.000483085 22 1 -0.000086900 0.000278234 -0.000078647 23 6 0.000978365 -0.001154060 0.000163613 24 1 -0.000016921 0.000047969 -0.000179693 25 8 -0.000874586 0.001966237 -0.001209342 26 6 0.000141599 -0.000653022 0.000575082 27 6 -0.000542379 0.000132871 0.000662582 28 1 -0.000043396 0.000151888 -0.000022053 29 1 0.000300476 0.000233697 0.000143766 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216691 RMS 0.000568795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000826893 RMS 0.000225799 Search for a saddle point. Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00233 0.00248 0.01213 0.01402 0.01850 Eigenvalues --- 0.01918 0.02011 0.02134 0.02179 0.02192 Eigenvalues --- 0.02200 0.02211 0.02214 0.02217 0.02220 Eigenvalues --- 0.02224 0.02885 0.03182 0.03421 0.03574 Eigenvalues --- 0.03984 0.04219 0.04492 0.05140 0.05736 Eigenvalues --- 0.06693 0.07109 0.07538 0.07638 0.08440 Eigenvalues --- 0.08539 0.09392 0.13105 0.14875 0.15064 Eigenvalues --- 0.15641 0.15846 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16591 0.21280 0.22001 Eigenvalues --- 0.22003 0.23504 0.24954 0.24986 0.25000 Eigenvalues --- 0.25056 0.30413 0.31815 0.34215 0.34798 Eigenvalues --- 0.35587 0.35591 0.35601 0.35929 0.35980 Eigenvalues --- 0.35995 0.36010 0.36142 0.36163 0.36187 Eigenvalues --- 0.36211 0.38529 0.41076 0.41647 0.42217 Eigenvalues --- 0.42620 0.42705 0.43415 0.44810 0.46685 Eigenvalues --- 0.46917 0.47240 0.47445 0.49343 1.00313 Eigenvalues --- 1.00694 Eigenvectors required to have negative eigenvalues: D17 D18 R12 R10 D28 1 0.36773 0.35932 -0.34614 -0.30752 -0.18479 D30 D1 D15 D3 D13 1 -0.14244 -0.13293 0.13097 -0.12846 -0.12826 RFO step: Lambda0=2.456007047D-05 Lambda=-1.46386784D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01861572 RMS(Int)= 0.00012387 Iteration 2 RMS(Cart)= 0.00018181 RMS(Int)= 0.00002816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29843 -0.00024 0.00000 -0.00037 -0.00037 2.29806 R2 2.66477 0.00028 0.00000 0.00055 0.00055 2.66533 R3 2.80456 -0.00008 0.00000 -0.00011 -0.00011 2.80445 R4 2.66971 -0.00042 0.00000 -0.00129 -0.00130 2.66842 R5 2.67598 0.00014 0.00000 0.00031 0.00031 2.67629 R6 2.29723 -0.00001 0.00000 -0.00001 -0.00001 2.29722 R7 2.80662 0.00008 0.00000 0.00130 0.00130 2.80792 R8 2.04749 -0.00007 0.00000 0.00016 0.00016 2.04764 R9 2.66539 -0.00037 0.00000 0.00308 0.00305 2.66844 R10 3.91168 0.00083 0.00000 -0.02633 -0.02633 3.88536 R11 2.04782 -0.00013 0.00000 -0.00011 -0.00011 2.04770 R12 3.87445 0.00066 0.00000 -0.03159 -0.03160 3.84286 R13 2.64016 0.00009 0.00000 -0.00015 -0.00015 2.64002 R14 2.64181 0.00003 0.00000 -0.00040 -0.00040 2.64141 R15 2.63497 -0.00004 0.00000 -0.00001 -0.00001 2.63496 R16 2.04739 -0.00013 0.00000 -0.00004 -0.00004 2.04735 R17 2.63767 -0.00005 0.00000 0.00007 0.00007 2.63773 R18 2.05106 -0.00002 0.00000 -0.00002 -0.00002 2.05103 R19 2.63872 -0.00011 0.00000 -0.00009 -0.00009 2.63863 R20 2.05085 -0.00002 0.00000 -0.00002 -0.00002 2.05083 R21 2.63318 0.00000 0.00000 0.00010 0.00010 2.63328 R22 2.05114 -0.00001 0.00000 -0.00001 -0.00001 2.05113 R23 2.04821 0.00001 0.00000 0.00028 0.00028 2.04849 R24 2.04434 -0.00003 0.00000 0.00003 0.00003 2.04436 R25 2.68826 -0.00016 0.00000 0.00276 0.00277 2.69103 R26 2.60728 -0.00074 0.00000 -0.00299 -0.00298 2.60430 R27 2.04545 -0.00011 0.00000 -0.00004 -0.00004 2.04541 R28 2.60123 0.00039 0.00000 0.00360 0.00361 2.60484 R29 2.59796 -0.00027 0.00000 0.00079 0.00081 2.59878 R30 2.68613 -0.00012 0.00000 0.00282 0.00281 2.68894 R31 2.04550 -0.00020 0.00000 -0.00034 -0.00034 2.04516 R32 2.04319 0.00000 0.00000 0.00012 0.00012 2.04331 A1 2.18778 0.00003 0.00000 -0.00024 -0.00034 2.18744 A2 2.24174 -0.00010 0.00000 0.00075 0.00065 2.24239 A3 1.85358 0.00006 0.00000 -0.00085 -0.00098 1.85260 A4 1.93845 -0.00018 0.00000 0.00003 -0.00002 1.93843 A5 2.17372 0.00013 0.00000 0.00052 0.00050 2.17422 A6 2.17100 0.00005 0.00000 -0.00047 -0.00049 2.17050 A7 2.18251 -0.00009 0.00000 -0.00033 -0.00035 2.18215 A8 1.85512 0.00008 0.00000 -0.00054 -0.00060 1.85452 A9 2.24550 0.00000 0.00000 0.00072 0.00069 2.24619 A10 2.07492 -0.00009 0.00000 -0.00357 -0.00369 2.07123 A11 1.88198 0.00007 0.00000 -0.00085 -0.00089 1.88109 A12 1.82459 0.00001 0.00000 0.00871 0.00873 1.83332 A13 2.18443 -0.00009 0.00000 -0.00634 -0.00639 2.17804 A14 1.65459 0.00017 0.00000 0.01006 0.01008 1.66467 A15 1.74487 -0.00001 0.00000 0.00020 0.00018 1.74505 A16 1.88740 -0.00008 0.00000 -0.00069 -0.00069 1.88671 A17 2.07988 -0.00014 0.00000 -0.00256 -0.00260 2.07728 A18 1.79506 0.00022 0.00000 0.00706 0.00707 1.80212 A19 2.17644 0.00011 0.00000 -0.00294 -0.00296 2.17348 A20 1.75845 -0.00015 0.00000 -0.00013 -0.00016 1.75829 A21 1.66328 0.00012 0.00000 0.00437 0.00439 1.66768 A22 2.09380 -0.00010 0.00000 0.00012 0.00012 2.09392 A23 2.08471 0.00017 0.00000 -0.00060 -0.00060 2.08412 A24 2.10467 -0.00007 0.00000 0.00047 0.00047 2.10514 A25 2.08277 0.00002 0.00000 -0.00018 -0.00018 2.08259 A26 2.09026 0.00003 0.00000 0.00006 0.00006 2.09032 A27 2.11012 -0.00005 0.00000 0.00013 0.00013 2.11025 A28 2.10298 0.00003 0.00000 -0.00018 -0.00018 2.10280 A29 2.08394 -0.00002 0.00000 0.00018 0.00018 2.08412 A30 2.09624 -0.00001 0.00000 0.00000 0.00000 2.09624 A31 2.08988 -0.00003 0.00000 0.00025 0.00024 2.09012 A32 2.09676 0.00003 0.00000 -0.00008 -0.00008 2.09669 A33 2.09653 0.00000 0.00000 -0.00016 -0.00016 2.09637 A34 2.09950 0.00008 0.00000 -0.00011 -0.00011 2.09938 A35 2.09740 -0.00004 0.00000 -0.00006 -0.00006 2.09734 A36 2.08629 -0.00005 0.00000 0.00017 0.00017 2.08645 A37 2.08645 -0.00003 0.00000 -0.00022 -0.00022 2.08623 A38 2.09086 0.00004 0.00000 -0.00036 -0.00037 2.09050 A39 2.10563 -0.00001 0.00000 0.00067 0.00067 2.10629 A40 2.19202 0.00008 0.00000 0.00091 0.00092 2.19294 A41 2.23274 -0.00005 0.00000 -0.00005 -0.00005 2.23269 A42 1.84552 -0.00005 0.00000 -0.00130 -0.00132 1.84419 A43 1.74969 0.00044 0.00000 0.01246 0.01249 1.76217 A44 1.85416 -0.00011 0.00000 0.00106 0.00107 1.85522 A45 1.58192 0.00039 0.00000 0.00867 0.00869 1.59061 A46 2.22672 -0.00019 0.00000 -0.00595 -0.00602 2.22070 A47 1.89297 -0.00007 0.00000 -0.00396 -0.00411 1.88886 A48 2.01545 -0.00012 0.00000 -0.00235 -0.00240 2.01305 A49 1.79722 -0.00049 0.00000 -0.00579 -0.00587 1.79135 A50 1.58863 0.00030 0.00000 0.01014 0.01017 1.59880 A51 1.72745 0.00030 0.00000 0.00234 0.00235 1.72980 A52 1.86107 0.00002 0.00000 0.00466 0.00467 1.86573 A53 1.89345 0.00004 0.00000 -0.00261 -0.00270 1.89075 A54 2.01167 -0.00017 0.00000 -0.00152 -0.00158 2.01008 A55 2.23504 -0.00019 0.00000 -0.00488 -0.00490 2.23015 A56 1.84665 0.00009 0.00000 -0.00041 -0.00045 1.84620 A57 2.23475 -0.00009 0.00000 0.00066 0.00068 2.23543 A58 2.19055 0.00001 0.00000 -0.00011 -0.00009 2.19045 D1 3.03216 0.00041 0.00000 0.00289 0.00288 3.03504 D2 -0.11539 0.00037 0.00000 0.01743 0.01743 -0.09796 D3 -0.12274 -0.00035 0.00000 -0.02275 -0.02275 -0.14549 D4 3.01289 -0.00039 0.00000 -0.00821 -0.00820 3.00469 D5 -3.07605 -0.00053 0.00000 -0.00892 -0.00894 -3.08500 D6 -0.45221 -0.00066 0.00000 -0.02018 -0.02018 -0.47240 D7 1.35662 -0.00043 0.00000 -0.01142 -0.01141 1.34521 D8 0.07940 0.00025 0.00000 0.01779 0.01778 0.09718 D9 2.70324 0.00013 0.00000 0.00653 0.00654 2.70978 D10 -1.77111 0.00035 0.00000 0.01529 0.01531 -1.75580 D11 -3.03576 -0.00009 0.00000 0.00463 0.00463 -3.03113 D12 0.11689 0.00029 0.00000 0.01867 0.01866 0.13555 D13 0.11178 -0.00005 0.00000 -0.00989 -0.00988 0.10190 D14 -3.01876 0.00033 0.00000 0.00416 0.00415 -3.01461 D15 0.78469 -0.00010 0.00000 0.01458 0.01458 0.79927 D16 -2.35441 -0.00012 0.00000 0.01508 0.01508 -2.33933 D17 -2.36364 -0.00015 0.00000 0.03102 0.03103 -2.33262 D18 0.78045 -0.00017 0.00000 0.03153 0.03153 0.81197 D19 -2.68548 0.00005 0.00000 0.01300 0.01300 -2.67249 D20 -0.06299 -0.00014 0.00000 -0.00672 -0.00671 -0.06969 D21 1.78264 -0.00012 0.00000 -0.00325 -0.00326 1.77938 D22 0.46770 0.00046 0.00000 0.02773 0.02773 0.49543 D23 3.09020 0.00026 0.00000 0.00801 0.00803 3.09822 D24 -1.34736 0.00029 0.00000 0.01148 0.01147 -1.33589 D25 -0.01000 -0.00008 0.00000 -0.00681 -0.00681 -0.01682 D26 -2.59810 0.00016 0.00000 0.00503 0.00501 -2.59309 D27 1.86592 0.00008 0.00000 0.00066 0.00065 1.86657 D28 2.57144 -0.00029 0.00000 -0.02689 -0.02686 2.54458 D29 -0.01665 -0.00005 0.00000 -0.01505 -0.01504 -0.03169 D30 -1.83583 -0.00013 0.00000 -0.01942 -0.01940 -1.85522 D31 -1.91113 -0.00011 0.00000 -0.01614 -0.01616 -1.92728 D32 1.78396 0.00012 0.00000 -0.00430 -0.00433 1.77963 D33 -0.03521 0.00005 0.00000 -0.00867 -0.00869 -0.04390 D34 -2.55742 -0.00037 0.00000 0.00671 0.00676 -2.55066 D35 -0.65679 -0.00026 0.00000 0.00598 0.00600 -0.65080 D36 1.68735 -0.00030 0.00000 0.00404 0.00405 1.69140 D37 1.60510 -0.00035 0.00000 0.00469 0.00470 1.60980 D38 -2.77745 -0.00023 0.00000 0.00396 0.00393 -2.77352 D39 -0.43330 -0.00027 0.00000 0.00202 0.00199 -0.43132 D40 -0.61107 -0.00030 0.00000 0.00841 0.00844 -0.60264 D41 1.28956 -0.00019 0.00000 0.00768 0.00767 1.29723 D42 -2.64948 -0.00022 0.00000 0.00573 0.00572 -2.64376 D43 0.72951 -0.00006 0.00000 0.01105 0.01103 0.74055 D44 -1.61414 -0.00004 0.00000 0.01019 0.01016 -1.60398 D45 2.63005 -0.00002 0.00000 0.00962 0.00961 2.63966 D46 -1.21852 0.00000 0.00000 0.00975 0.00973 -1.20879 D47 2.72101 0.00002 0.00000 0.00889 0.00886 2.72987 D48 0.68202 0.00004 0.00000 0.00832 0.00830 0.69032 D49 2.85091 -0.00011 0.00000 0.01152 0.01153 2.86244 D50 0.50726 -0.00009 0.00000 0.01067 0.01066 0.51792 D51 -1.53174 -0.00007 0.00000 0.01010 0.01011 -1.52163 D52 -3.12615 -0.00006 0.00000 -0.00247 -0.00247 -3.12862 D53 0.00632 -0.00005 0.00000 -0.00181 -0.00181 0.00451 D54 0.01291 -0.00004 0.00000 -0.00298 -0.00298 0.00993 D55 -3.13780 -0.00003 0.00000 -0.00232 -0.00232 -3.14012 D56 3.13866 0.00003 0.00000 0.00178 0.00178 3.14045 D57 -0.02672 0.00006 0.00000 0.00609 0.00609 -0.02063 D58 -0.00042 0.00001 0.00000 0.00229 0.00229 0.00187 D59 3.11739 0.00004 0.00000 0.00659 0.00659 3.12398 D60 -0.01387 0.00004 0.00000 0.00135 0.00135 -0.01253 D61 3.13439 0.00003 0.00000 0.00157 0.00157 3.13596 D62 3.13695 0.00003 0.00000 0.00068 0.00068 3.13762 D63 0.00203 0.00003 0.00000 0.00090 0.00090 0.00292 D64 0.00236 -0.00000 0.00000 0.00097 0.00097 0.00333 D65 -3.13413 -0.00003 0.00000 -0.00064 -0.00064 -3.13477 D66 3.13723 -0.00000 0.00000 0.00074 0.00074 3.13798 D67 0.00074 -0.00002 0.00000 -0.00086 -0.00086 -0.00012 D68 0.01033 -0.00002 0.00000 -0.00167 -0.00167 0.00866 D69 -3.13303 -0.00004 0.00000 -0.00290 -0.00290 -3.13594 D70 -3.13636 0.00000 0.00000 -0.00007 -0.00007 -3.13643 D71 0.00346 -0.00001 0.00000 -0.00130 -0.00130 0.00216 D72 -0.01127 0.00002 0.00000 0.00006 0.00006 -0.01121 D73 -3.12887 -0.00001 0.00000 -0.00427 -0.00427 -3.13314 D74 3.13208 0.00003 0.00000 0.00128 0.00128 3.13336 D75 0.01448 0.00000 0.00000 -0.00305 -0.00305 0.01143 D76 -1.64648 0.00001 0.00000 -0.00403 -0.00404 -1.65052 D77 0.44523 0.00017 0.00000 0.00594 0.00590 0.45114 D78 2.99356 -0.00054 0.00000 -0.01686 -0.01684 2.97673 D79 1.33401 -0.00006 0.00000 -0.00682 -0.00683 1.32718 D80 -2.85746 0.00010 0.00000 0.00316 0.00311 -2.85435 D81 -0.30913 -0.00062 0.00000 -0.01965 -0.01963 -0.32876 D82 2.97196 0.00009 0.00000 0.00350 0.00349 2.97545 D83 -0.01442 0.00004 0.00000 0.00261 0.00261 -0.01181 D84 -0.00351 0.00015 0.00000 0.00626 0.00625 0.00275 D85 -2.98989 0.00010 0.00000 0.00537 0.00538 -2.98451 D86 -1.26964 0.00018 0.00000 0.00863 0.00860 -1.26104 D87 0.49366 0.00077 0.00000 0.02446 0.02442 0.51808 D88 3.12228 0.00013 0.00000 0.00346 0.00342 3.12570 D89 1.24605 -0.00026 0.00000 -0.01478 -0.01478 1.23127 D90 -0.49608 -0.00067 0.00000 -0.02053 -0.02052 -0.51660 D91 -3.13540 -0.00011 0.00000 -0.00470 -0.00469 -3.14008 D92 -1.32712 0.00003 0.00000 -0.00173 -0.00173 -1.32885 D93 1.66435 0.00006 0.00000 -0.00078 -0.00080 1.66356 D94 0.31559 0.00045 0.00000 0.00946 0.00946 0.32505 D95 -2.97613 0.00049 0.00000 0.01041 0.01040 -2.96573 D96 2.87127 -0.00018 0.00000 -0.00760 -0.00758 2.86369 D97 -0.42045 -0.00014 0.00000 -0.00665 -0.00664 -0.42709 Item Value Threshold Converged? Maximum Force 0.000827 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.075821 0.001800 NO RMS Displacement 0.018617 0.001200 NO Predicted change in Energy=-6.106627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067841 -0.047031 -0.006245 2 8 0 -0.059768 -0.050248 1.209807 3 7 0 1.077386 -0.043984 -0.829509 4 6 0 0.724780 -0.180782 -2.189981 5 8 0 1.513459 -0.318307 -3.104771 6 6 0 -0.756937 -0.085377 -2.247269 7 1 0 -1.278743 -0.579263 -3.058386 8 6 0 -1.234424 0.010013 -0.921796 9 1 0 -2.187957 -0.377535 -0.583028 10 6 0 2.407253 0.069820 -0.355989 11 6 0 2.826793 -0.693088 0.736564 12 6 0 4.134554 -0.558858 1.201300 13 6 0 5.022458 0.316777 0.574221 14 6 0 4.596720 1.066658 -0.524000 15 6 0 3.288056 0.951668 -0.988688 16 1 0 2.952954 1.524924 -1.845526 17 1 0 5.283071 1.745678 -1.019956 18 1 0 6.040918 0.412094 0.936755 19 1 0 4.460435 -1.146989 2.053305 20 1 0 2.132962 -1.373346 1.215758 21 6 0 -0.511869 2.606666 -0.909004 22 1 0 0.064151 2.935667 -0.054418 23 6 0 -1.783095 1.967059 -0.856485 24 1 0 -2.525345 2.048414 -0.072902 25 8 0 -2.284103 1.897771 -2.138766 26 6 0 -1.143681 1.824264 -2.903782 27 6 0 -0.101847 2.512440 -2.221351 28 1 0 0.865304 2.759065 -2.637217 29 1 0 -1.308912 1.762417 -3.971555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216083 0.000000 3 N 1.410431 2.334945 0.000000 4 C 2.326982 3.491578 1.412066 0.000000 5 O 3.489264 4.600270 2.332859 1.215634 0.000000 6 C 2.344891 3.526847 2.318727 1.485890 2.438086 7 H 3.326428 4.470261 3.287212 2.219689 2.804753 8 C 1.484051 2.434580 2.314281 2.341619 3.524774 9 H 2.221893 2.801886 3.291576 3.332424 4.479194 10 C 2.502411 2.924436 1.416234 2.501409 2.916387 11 C 3.057459 2.994902 2.436051 3.639448 4.076906 12 C 4.402301 4.225056 3.706152 4.823929 5.046807 13 C 5.136189 5.134949 4.202880 5.134045 5.123611 14 C 4.823536 5.092784 3.703050 4.395853 4.252647 15 C 3.636570 4.128576 2.429758 3.048924 3.039711 16 H 3.870297 4.570856 2.647927 2.827162 2.656190 17 H 5.733557 6.061611 4.574598 5.085098 4.776658 18 H 6.198143 6.124271 5.288133 6.195911 6.112717 19 H 5.094795 4.727216 4.579548 5.735342 5.998094 20 H 2.845335 2.560994 2.657924 3.873531 4.490419 21 C 2.838000 3.428257 3.091601 3.307578 4.180767 22 H 2.986006 3.244890 3.241255 3.835273 4.689722 23 C 2.778771 3.362878 3.496766 3.561022 4.598364 24 H 3.230273 3.482642 4.234413 4.473774 5.577233 25 O 3.638917 4.467144 4.096849 3.657373 4.501737 26 C 3.613157 4.648686 3.567366 2.832114 3.419269 27 C 3.385077 4.282754 3.140560 2.817400 3.376798 28 H 3.958150 4.852586 3.342136 2.976990 3.179454 29 H 4.531893 5.629621 4.339350 3.329555 3.611994 6 7 8 9 10 6 C 0.000000 7 H 1.083567 0.000000 8 C 1.412080 2.216805 0.000000 9 H 2.214243 2.644761 1.083597 0.000000 10 C 3.689596 4.616365 3.685855 4.622514 0.000000 11 C 4.702732 5.591961 4.442746 5.195057 1.397038 12 C 6.003623 6.888333 5.801472 6.571975 2.409140 13 C 6.443907 7.328291 6.440555 7.335624 2.786678 14 C 5.740948 6.607060 5.939443 6.936932 2.411572 15 C 4.361359 5.242429 4.619958 5.649608 1.397776 16 H 4.064204 4.879128 4.547787 5.625142 2.152635 17 H 6.429677 7.253823 6.745362 7.779152 3.394066 18 H 7.523052 8.397701 7.519740 8.405216 3.871933 19 H 6.844189 7.706482 6.528499 7.193291 3.391294 20 H 4.690728 5.526174 4.221624 4.785145 2.151360 21 C 3.016306 3.918939 2.695339 3.438166 3.906749 22 H 3.822236 4.814761 3.316338 4.040883 3.714048 23 C 2.683239 3.403894 2.033552 2.394956 4.626989 24 H 3.522527 4.167950 2.557768 2.501857 5.322170 25 O 2.505371 2.827038 2.479207 2.758003 5.341209 26 C 2.056042 2.412278 2.688496 3.365164 4.709401 27 C 2.679265 3.412380 3.038703 3.922743 3.967562 28 H 3.297661 3.989831 3.861193 4.835324 3.848850 29 H 2.586925 2.513614 3.518167 4.102954 5.454089 11 12 13 14 15 11 C 0.000000 12 C 1.394359 0.000000 13 C 2.422215 1.395829 0.000000 14 C 2.796135 2.415070 1.396303 0.000000 15 C 2.427855 2.791827 2.419488 1.393470 0.000000 16 H 3.406271 3.875756 3.405531 2.158335 1.084015 17 H 3.881526 3.400582 2.156636 1.085411 2.147443 18 H 3.404718 2.155680 1.085255 2.155914 3.402458 19 H 2.146770 1.085361 2.155498 3.400192 3.877184 20 H 1.083411 2.161012 3.408412 3.879495 3.405806 21 C 4.974226 6.005262 6.170277 5.349536 4.145455 22 H 4.628791 5.509693 5.642568 4.925230 3.899061 23 C 5.555651 6.755243 7.147440 6.451613 5.173497 24 H 6.067656 7.264690 7.770886 7.203551 5.986414 25 O 6.411031 7.641349 7.952714 7.116456 5.767733 26 C 5.945910 7.098644 7.238114 6.260155 4.906048 27 C 5.253722 6.252560 6.236558 5.200752 3.930255 28 H 5.210297 6.035796 5.793103 4.610141 3.442973 29 H 6.730524 7.859903 7.927181 6.873588 5.539578 16 17 18 19 20 16 H 0.000000 17 H 2.481883 0.000000 18 H 4.302906 2.486262 0.000000 19 H 4.961099 4.299905 2.485025 0.000000 20 H 4.294627 4.964868 4.305551 2.483920 0.000000 21 C 3.748631 5.859602 7.152761 6.898478 5.229745 22 H 3.680142 5.439252 6.562971 6.359079 4.945798 23 C 4.858379 7.071523 8.176112 7.559487 5.548693 24 H 5.781695 7.871463 8.779398 7.970727 5.921901 25 O 5.258494 7.650946 8.998446 8.504869 6.439215 26 C 4.241689 6.697621 8.268157 8.050291 6.158872 27 C 3.232373 5.570333 7.219325 7.244206 5.648665 28 H 2.551110 4.812396 6.713310 7.084012 5.790440 29 H 4.768637 7.222635 8.940631 8.834532 6.970489 21 22 23 24 25 21 C 0.000000 22 H 1.081831 0.000000 23 C 1.424033 2.234689 0.000000 24 H 2.250510 2.737344 1.082384 0.000000 25 O 2.270607 3.306967 1.378424 2.085349 0.000000 26 C 2.233939 3.288306 2.149574 3.158025 1.375214 27 C 1.378134 2.214109 2.233136 3.271773 2.268673 28 H 2.215074 2.709961 3.288206 4.310132 3.302884 29 H 3.275249 4.313443 3.157593 4.094020 2.080489 26 27 28 29 26 C 0.000000 27 C 1.422926 0.000000 28 H 2.231800 1.081272 0.000000 29 H 1.082250 2.254497 2.738791 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432493 1.437678 -0.313840 2 8 0 -0.014374 2.454671 0.181027 3 7 0 -0.305180 0.263363 -0.571017 4 6 0 0.473298 -0.680931 -1.275440 5 8 0 0.058884 -1.732949 -1.721855 6 6 0 1.855483 -0.136734 -1.311257 7 1 0 2.507048 -0.425778 -2.127365 8 6 0 1.830697 1.142774 -0.714419 9 1 0 2.481968 1.962970 -0.992460 10 6 0 -1.652436 0.059827 -0.184762 11 6 0 -2.600477 1.062204 -0.404248 12 6 0 -3.919906 0.853575 -0.004476 13 6 0 -4.296190 -0.349250 0.595493 14 6 0 -3.343480 -1.349261 0.800390 15 6 0 -2.018852 -1.146859 0.418088 16 1 0 -1.275584 -1.921754 0.567009 17 1 0 -3.629805 -2.289197 1.261537 18 1 0 -5.326064 -0.508033 0.898686 19 1 0 -4.656493 1.633449 -0.169528 20 1 0 -2.301621 1.991674 -0.873877 21 6 0 1.766532 -0.048645 1.702450 22 1 0 1.012561 0.310937 2.389900 23 6 0 2.750708 0.752762 1.056683 24 1 0 3.157649 1.694623 1.401435 25 8 0 3.650584 -0.086704 0.435738 26 6 0 2.878731 -1.183716 0.132384 27 6 0 1.847847 -1.289088 1.107521 28 1 0 1.179862 -2.130957 1.226691 29 1 0 3.399306 -1.987630 -0.371590 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9549201 0.3197602 0.2958026 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.8290096851 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.21D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.07D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999972 -0.007467 0.000010 -0.000610 Ang= -0.86 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.732760276 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.17411386D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20475644933 words. Actual scratch disk usage= 16209858565 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1386130141D+00 E2= -0.3918758735D+00 alpha-beta T2 = 0.6879935474D+00 E2= -0.2082508717D+01 beta-beta T2 = 0.1386130141D+00 E2= -0.3918758735D+00 ANorm= 0.1401862895D+01 E2 = -0.2866260463D+01 EUMP2 = -0.81859902073984D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.78D-03 Max=7.79D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.20D-04 Max=1.62D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.89D-04 Max=1.38D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.72D-04 Max=8.17D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.73D-05 Max=2.55D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.74D-05 Max=1.07D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.07D-05 Max=3.35D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.70D-06 Max=1.13D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.78D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.01D-07 Max=1.21D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.71D-07 Max=3.71D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.86D-08 Max=2.31D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.61D-08 Max=5.74D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.02D-08 Max=3.56D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.10D-09 Max=6.04D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.07D-09 Max=2.65D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.17D-10 Max=1.22D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.88D-10 Max=4.86D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.55D-11 Max=1.77D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.56D-11 Max=6.85D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 0.000160462 0.000539756 0.000250471 2 8 0.000084115 0.000079291 -0.000097937 3 7 -0.000057606 -0.001143565 -0.000224275 4 6 0.000203775 0.000422002 -0.000122333 5 8 -0.000018736 0.000186033 0.000027482 6 6 -0.000276728 0.001261534 -0.001846890 7 1 -0.000211737 -0.000425494 0.000350359 8 6 -0.000944854 0.002072566 0.001244229 9 1 0.000316459 -0.000802207 0.000035064 10 6 0.000015817 0.000103852 0.000090089 11 6 -0.000005456 0.000132648 0.000012474 12 6 -0.000029584 -0.000017998 0.000011743 13 6 -0.000031351 0.000021279 -0.000024595 14 6 -0.000013313 -0.000029772 0.000038395 15 6 -0.000014689 -0.000174449 -0.000046614 16 1 0.000062786 -0.000091174 -0.000054326 17 1 -0.000009470 -0.000000432 0.000006438 18 1 -0.000017951 0.000002037 -0.000013461 19 1 0.000001175 0.000002408 -0.000018788 20 1 -0.000025555 0.000041527 0.000023730 21 6 0.000999995 0.000056929 -0.000128339 22 1 0.000009477 0.000051867 -0.000042441 23 6 -0.000010886 -0.001981093 0.000784322 24 1 -0.000173633 0.000253548 -0.000073139 25 8 -0.000959354 0.000350338 -0.000820810 26 6 0.000487363 -0.002240747 0.000056703 27 6 0.000235175 0.000836390 0.000748929 28 1 -0.000102464 0.000226143 -0.000032835 29 1 0.000326768 0.000266784 -0.000133644 ------------------------------------------------------------------- Cartesian Forces: Max 0.002240747 RMS 0.000579884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001234575 RMS 0.000228773 Search for a saddle point. Step number 10 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01256 0.00525 0.01192 0.01402 0.01916 Eigenvalues --- 0.01952 0.02035 0.02135 0.02178 0.02193 Eigenvalues --- 0.02203 0.02211 0.02215 0.02217 0.02220 Eigenvalues --- 0.02224 0.02778 0.03201 0.03460 0.03579 Eigenvalues --- 0.04070 0.04244 0.04491 0.05145 0.05736 Eigenvalues --- 0.06695 0.07107 0.07499 0.07642 0.08513 Eigenvalues --- 0.08558 0.09391 0.13110 0.14874 0.14970 Eigenvalues --- 0.15640 0.15829 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16004 0.16592 0.21283 0.22001 Eigenvalues --- 0.22003 0.23503 0.24959 0.24961 0.24993 Eigenvalues --- 0.25055 0.30415 0.31810 0.34213 0.34798 Eigenvalues --- 0.35587 0.35591 0.35601 0.35929 0.35979 Eigenvalues --- 0.35995 0.36010 0.36142 0.36163 0.36186 Eigenvalues --- 0.36211 0.38518 0.41075 0.41641 0.42209 Eigenvalues --- 0.42620 0.42705 0.43321 0.44805 0.46685 Eigenvalues --- 0.46920 0.47240 0.47446 0.49332 1.00312 Eigenvalues --- 1.00695 Eigenvectors required to have negative eigenvalues: R12 R10 D17 D18 D28 1 -0.46262 -0.41340 0.25771 0.25275 -0.19973 D22 D30 D90 D87 D19 1 0.18401 -0.16245 -0.15074 0.14816 0.14100 RFO step: Lambda0=9.988683980D-05 Lambda=-9.03965410D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01944969 RMS(Int)= 0.00011938 Iteration 2 RMS(Cart)= 0.00019616 RMS(Int)= 0.00001403 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29806 -0.00010 0.00000 0.00003 0.00003 2.29810 R2 2.66533 0.00012 0.00000 0.00036 0.00036 2.66569 R3 2.80445 0.00011 0.00000 0.00034 0.00033 2.80478 R4 2.66842 -0.00005 0.00000 0.00066 0.00067 2.66909 R5 2.67629 -0.00006 0.00000 0.00004 0.00004 2.67633 R6 2.29722 -0.00005 0.00000 -0.00007 -0.00007 2.29715 R7 2.80792 0.00009 0.00000 -0.00091 -0.00091 2.80702 R8 2.04764 0.00003 0.00000 -0.00018 -0.00018 2.04746 R9 2.66844 0.00113 0.00000 -0.00389 -0.00391 2.66453 R10 3.88536 -0.00113 0.00000 0.02482 0.02483 3.91018 R11 2.04770 0.00002 0.00000 -0.00009 -0.00009 2.04761 R12 3.84286 -0.00123 0.00000 0.02860 0.02859 3.87145 R13 2.64002 -0.00008 0.00000 0.00042 0.00042 2.64044 R14 2.64141 -0.00011 0.00000 0.00051 0.00051 2.64192 R15 2.63496 -0.00006 0.00000 -0.00004 -0.00004 2.63492 R16 2.04735 0.00000 0.00000 -0.00022 -0.00022 2.04713 R17 2.63773 -0.00003 0.00000 -0.00013 -0.00013 2.63761 R18 2.05103 -0.00002 0.00000 -0.00001 -0.00001 2.05103 R19 2.63863 -0.00006 0.00000 -0.00011 -0.00011 2.63852 R20 2.05083 -0.00002 0.00000 -0.00001 -0.00001 2.05082 R21 2.63328 -0.00004 0.00000 0.00000 0.00000 2.63328 R22 2.05113 -0.00001 0.00000 0.00000 0.00000 2.05113 R23 2.04849 -0.00002 0.00000 -0.00031 -0.00031 2.04818 R24 2.04436 -0.00001 0.00000 -0.00008 -0.00008 2.04428 R25 2.69103 0.00088 0.00000 -0.00272 -0.00270 2.68833 R26 2.60430 -0.00027 0.00000 0.00135 0.00135 2.60565 R27 2.04541 0.00009 0.00000 -0.00015 -0.00015 2.04525 R28 2.60484 0.00079 0.00000 -0.00156 -0.00157 2.60327 R29 2.59878 0.00056 0.00000 -0.00072 -0.00070 2.59807 R30 2.68894 0.00088 0.00000 -0.00246 -0.00247 2.68647 R31 2.04516 0.00007 0.00000 -0.00010 -0.00010 2.04505 R32 2.04331 -0.00003 0.00000 -0.00005 -0.00005 2.04326 A1 2.18744 -0.00008 0.00000 0.00014 0.00015 2.18759 A2 2.24239 0.00011 0.00000 -0.00106 -0.00105 2.24134 A3 1.85260 -0.00002 0.00000 0.00098 0.00096 1.85356 A4 1.93843 0.00030 0.00000 -0.00059 -0.00065 1.93777 A5 2.17422 -0.00027 0.00000 -0.00040 -0.00047 2.17376 A6 2.17050 -0.00003 0.00000 0.00115 0.00109 2.17159 A7 2.18215 -0.00002 0.00000 0.00054 0.00054 2.18269 A8 1.85452 0.00003 0.00000 0.00022 0.00023 1.85475 A9 2.24619 -0.00000 0.00000 -0.00072 -0.00072 2.24547 A10 2.07123 -0.00001 0.00000 0.00313 0.00309 2.07432 A11 1.88109 -0.00013 0.00000 0.00153 0.00151 1.88260 A12 1.83332 -0.00001 0.00000 -0.00812 -0.00808 1.82524 A13 2.17804 0.00002 0.00000 0.00182 0.00182 2.17986 A14 1.66467 0.00021 0.00000 -0.00377 -0.00377 1.66090 A15 1.74505 -0.00002 0.00000 0.00037 0.00034 1.74540 A16 1.88671 -0.00013 0.00000 0.00002 0.00001 1.88672 A17 2.07728 0.00002 0.00000 0.00111 0.00110 2.07838 A18 1.80212 0.00003 0.00000 -0.00191 -0.00191 1.80021 A19 2.17348 -0.00002 0.00000 0.00217 0.00216 2.17564 A20 1.75829 0.00002 0.00000 -0.00070 -0.00072 1.75756 A21 1.66768 0.00017 0.00000 -0.00308 -0.00306 1.66462 A22 2.09392 -0.00010 0.00000 -0.00081 -0.00081 2.09311 A23 2.08412 0.00008 0.00000 0.00144 0.00144 2.08555 A24 2.10514 0.00002 0.00000 -0.00062 -0.00062 2.10452 A25 2.08259 0.00002 0.00000 0.00034 0.00034 2.08292 A26 2.09032 -0.00003 0.00000 0.00015 0.00015 2.09046 A27 2.11025 0.00000 0.00000 -0.00049 -0.00049 2.10976 A28 2.10280 -0.00003 0.00000 0.00023 0.00023 2.10303 A29 2.08412 0.00002 0.00000 -0.00028 -0.00028 2.08384 A30 2.09624 0.00001 0.00000 0.00005 0.00005 2.09629 A31 2.09012 -0.00000 0.00000 -0.00046 -0.00046 2.08966 A32 2.09669 0.00001 0.00000 0.00025 0.00025 2.09694 A33 2.09637 -0.00001 0.00000 0.00021 0.00021 2.09658 A34 2.09938 0.00001 0.00000 0.00054 0.00054 2.09993 A35 2.09734 -0.00000 0.00000 -0.00007 -0.00007 2.09728 A36 2.08645 -0.00001 0.00000 -0.00048 -0.00048 2.08598 A37 2.08623 -0.00001 0.00000 -0.00002 -0.00002 2.08621 A38 2.09050 0.00003 0.00000 0.00075 0.00075 2.09125 A39 2.10629 -0.00002 0.00000 -0.00077 -0.00077 2.10552 A40 2.19294 0.00002 0.00000 -0.00016 -0.00017 2.19277 A41 2.23269 -0.00009 0.00000 0.00016 0.00016 2.23285 A42 1.84419 0.00009 0.00000 0.00048 0.00048 1.84467 A43 1.76217 0.00008 0.00000 -0.00736 -0.00735 1.75483 A44 1.85522 0.00008 0.00000 -0.00070 -0.00068 1.85454 A45 1.59061 0.00005 0.00000 -0.00258 -0.00260 1.58801 A46 2.22070 -0.00009 0.00000 0.00358 0.00355 2.22425 A47 1.88886 -0.00006 0.00000 0.00197 0.00194 1.89080 A48 2.01305 0.00002 0.00000 0.00069 0.00069 2.01374 A49 1.79135 -0.00023 0.00000 0.00285 0.00283 1.79418 A50 1.59880 0.00003 0.00000 -0.00592 -0.00592 1.59289 A51 1.72980 0.00024 0.00000 0.00034 0.00033 1.73013 A52 1.86573 0.00008 0.00000 -0.00332 -0.00331 1.86242 A53 1.89075 -0.00004 0.00000 0.00123 0.00121 1.89197 A54 2.01008 -0.00001 0.00000 0.00160 0.00157 2.01166 A55 2.23015 -0.00016 0.00000 0.00200 0.00200 2.23214 A56 1.84620 0.00010 0.00000 0.00065 0.00063 1.84683 A57 2.23543 -0.00008 0.00000 -0.00059 -0.00058 2.23485 A58 2.19045 -0.00002 0.00000 0.00040 0.00040 2.19086 D1 3.03504 0.00005 0.00000 0.01267 0.01267 3.04772 D2 -0.09796 -0.00007 0.00000 -0.00774 -0.00773 -0.10569 D3 -0.14549 0.00031 0.00000 0.01433 0.01434 -0.13116 D4 3.00469 0.00019 0.00000 -0.00608 -0.00607 2.99862 D5 -3.08500 0.00002 0.00000 -0.00963 -0.00963 -3.09463 D6 -0.47240 -0.00021 0.00000 -0.00358 -0.00358 -0.47598 D7 1.34521 0.00002 0.00000 -0.00808 -0.00806 1.33715 D8 0.09718 -0.00025 0.00000 -0.01140 -0.01140 0.08578 D9 2.70978 -0.00048 0.00000 -0.00534 -0.00535 2.70443 D10 -1.75580 -0.00024 0.00000 -0.00985 -0.00982 -1.76562 D11 -3.03113 -0.00016 0.00000 -0.00989 -0.00990 -3.04103 D12 0.13555 -0.00028 0.00000 -0.01159 -0.01159 0.12396 D13 0.10190 -0.00003 0.00000 0.01045 0.01046 0.11235 D14 -3.01461 -0.00015 0.00000 0.00876 0.00877 -3.00584 D15 0.79927 -0.00022 0.00000 -0.01364 -0.01363 0.78564 D16 -2.33933 -0.00025 0.00000 -0.01300 -0.01300 -2.35232 D17 -2.33262 -0.00036 0.00000 -0.03670 -0.03670 -2.36932 D18 0.81197 -0.00039 0.00000 -0.03607 -0.03607 0.77590 D19 -2.67249 0.00031 0.00000 -0.00694 -0.00696 -2.67945 D20 -0.06969 0.00014 0.00000 0.00383 0.00384 -0.06585 D21 1.77938 0.00007 0.00000 0.00149 0.00147 1.78085 D22 0.49543 0.00019 0.00000 -0.00874 -0.00875 0.48668 D23 3.09822 0.00002 0.00000 0.00203 0.00205 3.10027 D24 -1.33589 -0.00006 0.00000 -0.00031 -0.00032 -1.33621 D25 -0.01682 0.00006 0.00000 0.00465 0.00465 -0.01217 D26 -2.59309 0.00029 0.00000 -0.00136 -0.00137 -2.59446 D27 1.86657 0.00006 0.00000 0.00227 0.00226 1.86883 D28 2.54458 -0.00014 0.00000 0.01676 0.01676 2.56134 D29 -0.03169 0.00009 0.00000 0.01075 0.01074 -0.02095 D30 -1.85522 -0.00014 0.00000 0.01438 0.01437 -1.84085 D31 -1.92728 0.00012 0.00000 0.01291 0.01288 -1.91440 D32 1.77963 0.00035 0.00000 0.00689 0.00687 1.78650 D33 -0.04390 0.00012 0.00000 0.01053 0.01050 -0.03340 D34 -2.55066 -0.00013 0.00000 -0.00983 -0.00981 -2.56047 D35 -0.65080 -0.00014 0.00000 -0.00961 -0.00961 -0.66040 D36 1.69140 -0.00015 0.00000 -0.00881 -0.00880 1.68260 D37 1.60980 -0.00020 0.00000 -0.00954 -0.00955 1.60026 D38 -2.77352 -0.00021 0.00000 -0.00932 -0.00934 -2.78286 D39 -0.43132 -0.00022 0.00000 -0.00852 -0.00854 -0.43985 D40 -0.60264 -0.00028 0.00000 -0.01044 -0.01045 -0.61308 D41 1.29723 -0.00029 0.00000 -0.01023 -0.01024 1.28699 D42 -2.64376 -0.00030 0.00000 -0.00942 -0.00944 -2.65319 D43 0.74055 -0.00014 0.00000 -0.01199 -0.01200 0.72855 D44 -1.60398 -0.00013 0.00000 -0.01143 -0.01145 -1.61543 D45 2.63966 -0.00018 0.00000 -0.01116 -0.01118 2.62848 D46 -1.20879 -0.00002 0.00000 -0.01121 -0.01121 -1.22000 D47 2.72987 -0.00001 0.00000 -0.01064 -0.01066 2.71921 D48 0.69032 -0.00006 0.00000 -0.01038 -0.01039 0.67993 D49 2.86244 -0.00005 0.00000 -0.01235 -0.01235 2.85009 D50 0.51792 -0.00005 0.00000 -0.01179 -0.01180 0.50612 D51 -1.52163 -0.00010 0.00000 -0.01152 -0.01153 -1.53316 D52 -3.12862 -0.00000 0.00000 0.00116 0.00116 -3.12747 D53 0.00451 -0.00004 0.00000 0.00091 0.00091 0.00542 D54 0.00993 0.00002 0.00000 0.00052 0.00052 0.01045 D55 -3.14012 -0.00001 0.00000 0.00028 0.00028 -3.13984 D56 3.14045 0.00000 0.00000 -0.00154 -0.00154 3.13890 D57 -0.02063 -0.00004 0.00000 -0.00366 -0.00366 -0.02429 D58 0.00187 -0.00003 0.00000 -0.00091 -0.00091 0.00097 D59 3.12398 -0.00007 0.00000 -0.00302 -0.00302 3.12096 D60 -0.01253 -0.00001 0.00000 0.00020 0.00020 -0.01233 D61 3.13596 -0.00001 0.00000 0.00013 0.00013 3.13609 D62 3.13762 0.00003 0.00000 0.00045 0.00045 3.13807 D63 0.00292 0.00002 0.00000 0.00038 0.00038 0.00330 D64 0.00333 -0.00001 0.00000 -0.00054 -0.00054 0.00279 D65 -3.13477 0.00000 0.00000 -0.00035 -0.00035 -3.13512 D66 3.13798 -0.00001 0.00000 -0.00047 -0.00047 3.13750 D67 -0.00012 0.00000 0.00000 -0.00029 -0.00029 -0.00041 D68 0.00866 0.00001 0.00000 0.00016 0.00016 0.00881 D69 -3.13594 0.00002 0.00000 0.00048 0.00048 -3.13545 D70 -3.13643 -0.00000 0.00000 -0.00003 -0.00003 -3.13646 D71 0.00216 0.00001 0.00000 0.00029 0.00029 0.00245 D72 -0.01121 0.00001 0.00000 0.00056 0.00056 -0.01065 D73 -3.13314 0.00005 0.00000 0.00268 0.00268 -3.13047 D74 3.13336 -0.00000 0.00000 0.00024 0.00024 3.13360 D75 0.01143 0.00004 0.00000 0.00235 0.00235 0.01378 D76 -1.65052 -0.00005 0.00000 0.00038 0.00036 -1.65015 D77 0.45114 0.00009 0.00000 -0.00554 -0.00555 0.44559 D78 2.97673 -0.00012 0.00000 0.00528 0.00529 2.98202 D79 1.32718 0.00007 0.00000 0.00331 0.00329 1.33046 D80 -2.85435 0.00021 0.00000 -0.00261 -0.00263 -2.85698 D81 -0.32876 -0.00000 0.00000 0.00821 0.00821 -0.32055 D82 2.97545 -0.00003 0.00000 0.00149 0.00148 2.97693 D83 -0.01181 0.00002 0.00000 -0.00172 -0.00172 -0.01353 D84 0.00275 -0.00016 0.00000 -0.00149 -0.00149 0.00126 D85 -2.98451 -0.00012 0.00000 -0.00470 -0.00470 -2.98921 D86 -1.26104 0.00002 0.00000 -0.00280 -0.00281 -1.26385 D87 0.51808 0.00012 0.00000 -0.01128 -0.01130 0.50679 D88 3.12570 -0.00010 0.00000 -0.00084 -0.00085 3.12485 D89 1.23127 0.00003 0.00000 0.00895 0.00892 1.24019 D90 -0.51660 -0.00023 0.00000 0.01050 0.01049 -0.50610 D91 -3.14008 0.00013 0.00000 0.00252 0.00251 -3.13757 D92 -1.32885 0.00021 0.00000 0.00011 0.00013 -1.32872 D93 1.66356 0.00016 0.00000 0.00311 0.00311 1.66667 D94 0.32505 0.00032 0.00000 -0.00587 -0.00587 0.31919 D95 -2.96573 0.00026 0.00000 -0.00288 -0.00288 -2.96861 D96 2.86369 -0.00004 0.00000 0.00321 0.00322 2.86691 D97 -0.42709 -0.00009 0.00000 0.00621 0.00621 -0.42088 Item Value Threshold Converged? Maximum Force 0.001235 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.081063 0.001800 NO RMS Displacement 0.019465 0.001200 NO Predicted change in Energy= 5.054622D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066646 -0.056658 -0.013254 2 8 0 -0.059209 -0.056155 1.202823 3 7 0 1.079038 -0.058761 -0.836210 4 6 0 0.724683 -0.182377 -2.197858 5 8 0 1.511717 -0.311222 -3.115278 6 6 0 -0.756756 -0.088602 -2.252498 7 1 0 -1.281165 -0.568425 -3.070224 8 6 0 -1.233834 -0.002135 -0.928471 9 1 0 -2.186900 -0.391230 -0.590319 10 6 0 2.408264 0.062463 -0.362672 11 6 0 2.822944 -0.677624 0.747572 12 6 0 4.129374 -0.536146 1.213834 13 6 0 5.021385 0.324079 0.571586 14 6 0 4.600829 1.050636 -0.544096 15 6 0 3.293733 0.928330 -1.011325 16 1 0 2.964686 1.482028 -1.883038 17 1 0 5.290256 1.717302 -1.052398 18 1 0 6.038708 0.425321 0.935689 19 1 0 4.450857 -1.106757 2.079312 20 1 0 2.126418 -1.345916 1.239268 21 6 0 -0.519813 2.600949 -0.887535 22 1 0 0.048387 2.920678 -0.024295 23 6 0 -1.793058 1.967319 -0.853486 24 1 0 -2.543536 2.039840 -0.077019 25 8 0 -2.279580 1.902847 -2.140692 26 6 0 -1.133050 1.841330 -2.896914 27 6 0 -0.097220 2.518677 -2.197449 28 1 0 0.873967 2.769226 -2.601324 29 1 0 -1.287749 1.787571 -3.966645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216100 0.000000 3 N 1.410621 2.335223 0.000000 4 C 2.326908 3.492141 1.412421 0.000000 5 O 3.489782 4.602049 2.333473 1.215599 0.000000 6 C 2.343392 3.525176 2.318814 1.485410 2.437194 7 H 3.328968 4.473760 3.289549 2.221144 2.805061 8 C 1.484225 2.434148 2.315404 2.340859 3.523593 9 H 2.222706 2.802624 3.292013 3.332435 4.479016 10 C 2.502291 2.924597 1.416254 2.502458 2.918951 11 C 3.051915 2.983334 2.435686 3.650141 4.095751 12 C 4.397981 4.216010 3.706094 4.832879 5.063984 13 C 5.135665 5.133758 4.203637 5.136922 5.129751 14 C 4.826304 5.098300 3.703931 4.390872 4.243613 15 C 3.641222 4.136893 2.431027 3.039991 3.023027 16 H 3.879771 4.586118 2.650575 2.808374 2.616349 17 H 5.737869 6.070250 4.575532 5.075954 4.758964 18 H 6.197430 6.122726 5.288884 6.198974 6.119353 19 H 5.088160 4.713034 4.579054 5.747437 6.021228 20 H 2.835582 2.538065 2.657326 3.890054 4.517800 21 C 2.834185 3.412031 3.103710 3.318527 4.191741 22 H 2.979579 3.221635 3.255534 3.848468 4.705389 23 C 2.789798 3.365871 3.514859 3.573171 4.607492 24 H 3.245668 3.493290 4.254825 4.485250 5.586017 25 O 3.641803 4.466188 4.102425 3.657462 4.497316 26 C 3.613181 4.643429 3.570739 2.834650 3.417009 27 C 3.376980 4.265332 3.143205 2.823335 3.382221 28 H 3.945691 4.829610 3.339939 2.982789 3.187480 29 H 4.530075 5.624237 4.337078 3.325536 3.600940 6 7 8 9 10 6 C 0.000000 7 H 1.083472 0.000000 8 C 1.410010 2.215859 0.000000 9 H 2.213535 2.646070 1.083549 0.000000 10 C 3.689392 4.619604 3.686351 4.623115 0.000000 11 C 4.707613 5.606354 4.441042 5.193314 1.397259 12 C 6.007497 6.901314 5.799883 6.570486 2.409549 13 C 6.444585 7.333586 6.440835 7.336284 2.787415 14 C 5.737614 6.603070 5.941327 6.939336 2.411792 15 C 4.356733 5.235364 4.622932 5.652949 1.398045 16 H 4.056169 4.862203 4.554285 5.631968 2.153202 17 H 6.424008 7.244290 6.748005 7.782498 3.394125 18 H 7.523761 8.403298 7.519819 8.405718 3.872665 19 H 6.849850 7.724222 6.525539 7.190183 3.391541 20 H 4.699570 5.548679 4.218547 4.781582 2.151553 21 C 3.025385 3.922846 2.699545 3.438118 3.910631 22 H 3.830001 4.818634 3.317297 4.035546 3.721950 23 C 2.694062 3.406752 2.048683 2.405644 4.639018 24 H 3.529244 4.166042 2.570983 2.510134 5.339658 25 O 2.509455 2.822773 2.488377 2.770386 5.340810 26 C 2.069180 2.420515 2.698757 3.378655 4.704004 27 C 2.689967 3.419600 3.042480 3.926473 3.959400 28 H 3.308794 4.000546 3.862862 4.837513 3.833040 29 H 2.596205 2.520780 3.526536 4.117673 5.442898 11 12 13 14 15 11 C 0.000000 12 C 1.394337 0.000000 13 C 2.422297 1.395762 0.000000 14 C 2.795741 2.414636 1.396245 0.000000 15 C 2.427849 2.791830 2.419816 1.393471 0.000000 16 H 3.406508 3.875582 3.405295 2.157736 1.083853 17 H 3.881132 3.400217 2.156545 1.085414 2.147153 18 H 3.404852 2.155769 1.085250 2.155987 3.402759 19 H 2.146576 1.085358 2.155466 3.399869 3.877184 20 H 1.083295 2.160604 3.408155 3.878990 3.405875 21 C 4.959501 5.989329 6.165878 5.361194 4.166068 22 H 4.608875 5.489723 5.641641 4.948937 3.933949 23 C 5.555771 6.753989 7.153161 6.466670 5.194214 24 H 6.071546 7.268407 7.784122 7.227630 6.015155 25 O 6.405986 7.633887 7.946890 7.114451 5.769487 26 C 5.939470 7.088283 7.225622 6.248065 4.897492 27 C 5.236110 6.231605 6.219641 5.192339 3.928697 28 H 5.185981 6.006546 5.766037 4.590777 3.431074 29 H 6.723008 7.847436 7.908384 6.850713 5.519257 16 17 18 19 20 16 H 0.000000 17 H 2.480643 0.000000 18 H 4.302495 2.486340 0.000000 19 H 4.960920 4.299710 2.485238 0.000000 20 H 4.295201 4.964363 4.305282 2.483121 0.000000 21 C 3.792723 5.879193 7.146447 6.874361 5.206109 22 H 3.745589 5.475609 6.559903 6.326701 4.911072 23 C 4.891995 7.090516 8.180188 7.552333 5.542512 24 H 5.823519 7.900866 8.791312 7.966955 5.916454 25 O 5.267429 7.649917 8.991169 8.494995 6.433615 26 C 4.236565 6.684046 8.253971 8.039531 6.155540 27 C 3.247886 5.565810 7.200577 7.219381 5.629446 28 H 2.558109 4.796803 6.684228 7.051648 5.766556 29 H 4.745312 7.194993 8.919954 8.823964 6.969707 21 22 23 24 25 21 C 0.000000 22 H 1.081786 0.000000 23 C 1.422603 2.233243 0.000000 24 H 2.251051 2.738014 1.082302 0.000000 25 O 2.270358 3.306743 1.377591 2.084991 0.000000 26 C 2.233984 3.288271 2.151065 3.159223 1.374841 27 C 1.378850 2.214814 2.232957 3.272609 2.268295 28 H 2.215404 2.710276 3.288011 4.310852 3.302674 29 H 3.276008 4.314084 3.159020 4.095099 2.081135 26 27 28 29 26 C 0.000000 27 C 1.421617 0.000000 28 H 2.230803 1.081247 0.000000 29 H 1.082195 2.254314 2.738752 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433865 1.431518 -0.339104 2 8 0 -0.009938 2.453343 0.148555 3 7 0 -0.307377 0.257553 -0.588536 4 6 0 0.474558 -0.699934 -1.271713 5 8 0 0.062861 -1.760333 -1.700363 6 6 0 1.856017 -0.155648 -1.313718 7 1 0 2.514985 -0.463403 -2.116812 8 6 0 1.831416 1.131649 -0.738924 9 1 0 2.483392 1.947688 -1.027166 10 6 0 -1.652646 0.057952 -0.193330 11 6 0 -2.595887 1.068757 -0.395570 12 6 0 -3.913292 0.865779 0.013601 13 6 0 -4.293185 -0.339471 0.606228 14 6 0 -3.345759 -1.347840 0.793511 15 6 0 -2.023030 -1.151849 0.401421 16 1 0 -1.285559 -1.934821 0.534944 17 1 0 -3.634679 -2.290018 1.248428 18 1 0 -5.321459 -0.493665 0.917104 19 1 0 -4.645536 1.652362 -0.138410 20 1 0 -2.294944 2.000464 -0.859126 21 6 0 1.764696 -0.009314 1.706745 22 1 0 1.013208 0.372283 2.384913 23 6 0 2.759895 0.767050 1.050516 24 1 0 3.176335 1.712233 1.373909 25 8 0 3.648150 -0.092099 0.441727 26 6 0 2.868591 -1.190177 0.164779 27 6 0 1.834479 -1.263253 1.137541 28 1 0 1.158117 -2.095692 1.274193 29 1 0 3.380873 -2.008901 -0.323489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9517267 0.3200768 0.2958783 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.5012409391 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.21D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.38D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999982 0.005942 0.000206 0.000580 Ang= 0.68 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= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.732094551 A.U. after 13 cycles NFock= 13 Conv=0.10D-07 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.16788849D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20473497120 words. Actual scratch disk usage= 16207643168 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1388029561D+00 E2= -0.3920633086D+00 alpha-beta T2 = 0.6885161128D+00 E2= -0.2082801041D+01 beta-beta T2 = 0.1388029561D+00 E2= -0.3920633086D+00 ANorm= 0.1402184733D+01 E2 = -0.2866927658D+01 EUMP2 = -0.81859902220936D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=7.24D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.19D-04 Max=1.49D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.86D-04 Max=1.29D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.71D-04 Max=7.77D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.70D-05 Max=2.49D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.75D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.43D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.72D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.66D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.00D-07 Max=1.15D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.69D-07 Max=3.80D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.79D-08 Max=2.07D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-08 Max=5.79D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=3.43D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.13D-09 Max=5.59D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.07D-09 Max=2.57D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=4.03D-10 Max=1.07D-08 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.80D-10 Max=4.78D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=7.40D-11 Max=1.76D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.55D-11 Max=7.44D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000019070 0.000482031 0.000162135 2 8 0.000041341 -0.000004754 -0.000023016 3 7 0.000066485 -0.000497468 -0.000260314 4 6 0.000034994 0.000223201 -0.000022576 5 8 0.000048684 0.000065352 -0.000030320 6 6 -0.000160501 0.000560902 -0.000865694 7 1 -0.000166921 -0.000227864 0.000207289 8 6 -0.000448898 0.000900923 0.000544792 9 1 0.000192215 -0.000445646 0.000050067 10 6 -0.000051463 0.000058383 0.000075168 11 6 0.000033442 0.000038361 0.000017704 12 6 -0.000023676 0.000005092 -0.000005708 13 6 -0.000013967 0.000026754 -0.000006077 14 6 -0.000025858 -0.000038836 0.000031556 15 6 -0.000001972 -0.000123227 -0.000037551 16 1 0.000037528 -0.000041388 -0.000017889 17 1 -0.000006818 0.000000681 -0.000002262 18 1 -0.000011695 -0.000004064 -0.000016415 19 1 -0.000002326 -0.000001722 -0.000010475 20 1 0.000000146 0.000032865 0.000009271 21 6 0.000509819 -0.000117193 0.000058631 22 1 -0.000005129 0.000053943 -0.000031316 23 6 0.000000458 -0.000765359 0.000449255 24 1 -0.000113824 0.000076120 -0.000058507 25 8 -0.000422455 0.000042142 -0.000460320 26 6 0.000229417 -0.000890785 0.000020873 27 6 0.000108398 0.000332796 0.000323830 28 1 -0.000070925 0.000124316 -0.000022959 29 1 0.000242570 0.000134445 -0.000079173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000900923 RMS 0.000264853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000614475 RMS 0.000114243 Search for a saddle point. Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00986 0.00557 0.00821 0.01271 0.01652 Eigenvalues --- 0.01920 0.01984 0.02074 0.02171 0.02192 Eigenvalues --- 0.02204 0.02211 0.02214 0.02216 0.02219 Eigenvalues --- 0.02223 0.02290 0.03168 0.03463 0.03579 Eigenvalues --- 0.04147 0.04190 0.04485 0.05093 0.05462 Eigenvalues --- 0.06693 0.07111 0.07454 0.07610 0.08541 Eigenvalues --- 0.09142 0.09409 0.13169 0.14824 0.14895 Eigenvalues --- 0.15642 0.15813 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16595 0.21267 0.22000 Eigenvalues --- 0.22003 0.23504 0.24930 0.24964 0.24992 Eigenvalues --- 0.25029 0.30403 0.31813 0.34214 0.34796 Eigenvalues --- 0.35587 0.35591 0.35601 0.35929 0.35979 Eigenvalues --- 0.35995 0.36011 0.36142 0.36166 0.36187 Eigenvalues --- 0.36213 0.38477 0.41077 0.41641 0.42191 Eigenvalues --- 0.42621 0.42705 0.42975 0.44806 0.46685 Eigenvalues --- 0.46916 0.47240 0.47444 0.49362 1.00304 Eigenvalues --- 1.00693 Eigenvectors required to have negative eigenvalues: R12 R10 D22 D28 D18 1 -0.45717 -0.41461 0.25527 -0.22704 0.20496 D17 D19 D87 D30 D90 1 0.20166 0.18107 0.16530 -0.15926 -0.15261 RFO step: Lambda0=2.577156159D-05 Lambda=-6.38140841D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01737954 RMS(Int)= 0.00009316 Iteration 2 RMS(Cart)= 0.00014028 RMS(Int)= 0.00001335 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29810 -0.00002 0.00000 0.00001 0.00001 2.29811 R2 2.66569 0.00016 0.00000 0.00060 0.00061 2.66629 R3 2.80478 0.00002 0.00000 0.00051 0.00050 2.80528 R4 2.66909 -0.00006 0.00000 0.00037 0.00038 2.66947 R5 2.67633 -0.00005 0.00000 -0.00019 -0.00019 2.67614 R6 2.29715 0.00005 0.00000 -0.00003 -0.00003 2.29712 R7 2.80702 0.00002 0.00000 -0.00083 -0.00083 2.80619 R8 2.04746 0.00003 0.00000 0.00002 0.00002 2.04749 R9 2.66453 0.00051 0.00000 -0.00228 -0.00231 2.66223 R10 3.91018 -0.00051 0.00000 0.01139 0.01139 3.92158 R11 2.04761 0.00001 0.00000 -0.00001 -0.00001 2.04760 R12 3.87145 -0.00061 0.00000 0.01420 0.01420 3.88565 R13 2.64044 -0.00002 0.00000 0.00035 0.00035 2.64078 R14 2.64192 -0.00008 0.00000 0.00013 0.00013 2.64205 R15 2.63492 -0.00004 0.00000 -0.00009 -0.00009 2.63482 R16 2.04713 -0.00002 0.00000 -0.00021 -0.00021 2.04692 R17 2.63761 -0.00003 0.00000 -0.00010 -0.00010 2.63751 R18 2.05103 -0.00001 0.00000 -0.00000 -0.00000 2.05103 R19 2.63852 -0.00005 0.00000 -0.00019 -0.00019 2.63833 R20 2.05082 -0.00002 0.00000 -0.00005 -0.00005 2.05077 R21 2.63328 -0.00004 0.00000 -0.00008 -0.00008 2.63320 R22 2.05113 -0.00000 0.00000 0.00002 0.00002 2.05115 R23 2.04818 -0.00002 0.00000 -0.00019 -0.00019 2.04799 R24 2.04428 -0.00001 0.00000 -0.00013 -0.00013 2.04415 R25 2.68833 0.00040 0.00000 -0.00179 -0.00178 2.68655 R26 2.60565 -0.00006 0.00000 0.00111 0.00111 2.60676 R27 2.04525 0.00004 0.00000 -0.00010 -0.00010 2.04516 R28 2.60327 0.00043 0.00000 -0.00073 -0.00074 2.60253 R29 2.59807 0.00027 0.00000 -0.00041 -0.00039 2.59768 R30 2.68647 0.00038 0.00000 -0.00163 -0.00163 2.68483 R31 2.04505 0.00004 0.00000 -0.00002 -0.00002 2.04503 R32 2.04326 -0.00003 0.00000 -0.00008 -0.00008 2.04318 A1 2.18759 -0.00002 0.00000 0.00005 0.00007 2.18766 A2 2.24134 0.00007 0.00000 -0.00061 -0.00059 2.24075 A3 1.85356 -0.00005 0.00000 0.00063 0.00060 1.85416 A4 1.93777 0.00015 0.00000 -0.00029 -0.00032 1.93745 A5 2.17376 -0.00012 0.00000 -0.00014 -0.00016 2.17360 A6 2.17159 -0.00003 0.00000 0.00030 0.00027 2.17187 A7 2.18269 -0.00002 0.00000 0.00021 0.00022 2.18291 A8 1.85475 0.00000 0.00000 0.00007 0.00007 1.85481 A9 2.24547 0.00002 0.00000 -0.00033 -0.00033 2.24515 A10 2.07432 0.00001 0.00000 0.00201 0.00201 2.07634 A11 1.88260 -0.00004 0.00000 0.00121 0.00120 1.88380 A12 1.82524 -0.00007 0.00000 -0.00578 -0.00574 1.81951 A13 2.17986 -0.00002 0.00000 -0.00162 -0.00161 2.17825 A14 1.66090 0.00016 0.00000 0.00150 0.00151 1.66242 A15 1.74540 -0.00001 0.00000 0.00083 0.00078 1.74618 A16 1.88672 -0.00004 0.00000 -0.00012 -0.00013 1.88659 A17 2.07838 0.00002 0.00000 -0.00011 -0.00011 2.07827 A18 1.80021 -0.00008 0.00000 0.00094 0.00097 1.80118 A19 2.17564 -0.00003 0.00000 0.00091 0.00092 2.17656 A20 1.75756 0.00004 0.00000 -0.00035 -0.00040 1.75716 A21 1.66462 0.00012 0.00000 -0.00160 -0.00158 1.66305 A22 2.09311 0.00000 0.00000 0.00005 0.00005 2.09316 A23 2.08555 0.00001 0.00000 0.00042 0.00042 2.08598 A24 2.10452 -0.00001 0.00000 -0.00047 -0.00047 2.10405 A25 2.08292 0.00001 0.00000 0.00024 0.00024 2.08316 A26 2.09046 -0.00001 0.00000 0.00021 0.00021 2.09067 A27 2.10976 -0.00000 0.00000 -0.00045 -0.00045 2.10931 A28 2.10303 -0.00001 0.00000 0.00017 0.00017 2.10320 A29 2.08384 0.00000 0.00000 -0.00028 -0.00028 2.08356 A30 2.09629 0.00001 0.00000 0.00010 0.00010 2.09640 A31 2.08966 -0.00001 0.00000 -0.00041 -0.00041 2.08925 A32 2.09694 0.00001 0.00000 0.00027 0.00027 2.09721 A33 2.09658 -0.00000 0.00000 0.00014 0.00014 2.09672 A34 2.09993 0.00002 0.00000 0.00046 0.00046 2.10039 A35 2.09728 -0.00000 0.00000 0.00001 0.00001 2.09729 A36 2.08598 -0.00002 0.00000 -0.00047 -0.00047 2.08551 A37 2.08621 0.00000 0.00000 0.00001 0.00001 2.08622 A38 2.09125 0.00002 0.00000 0.00058 0.00058 2.09183 A39 2.10552 -0.00002 0.00000 -0.00060 -0.00060 2.10492 A40 2.19277 0.00002 0.00000 0.00015 0.00015 2.19292 A41 2.23285 -0.00004 0.00000 0.00046 0.00045 2.23330 A42 1.84467 0.00004 0.00000 0.00017 0.00017 1.84485 A43 1.75483 -0.00001 0.00000 -0.00785 -0.00785 1.74697 A44 1.85454 0.00004 0.00000 0.00008 0.00011 1.85465 A45 1.58801 0.00001 0.00000 -0.00000 -0.00004 1.58798 A46 2.22425 -0.00001 0.00000 0.00346 0.00344 2.22769 A47 1.89080 -0.00003 0.00000 0.00124 0.00123 1.89203 A48 2.01374 0.00001 0.00000 -0.00010 -0.00010 2.01363 A49 1.79418 -0.00009 0.00000 0.00204 0.00202 1.79620 A50 1.59289 -0.00001 0.00000 -0.00523 -0.00525 1.58764 A51 1.73013 0.00007 0.00000 0.00174 0.00172 1.73185 A52 1.86242 0.00006 0.00000 -0.00227 -0.00225 1.86018 A53 1.89197 -0.00001 0.00000 0.00056 0.00056 1.89253 A54 2.01166 0.00001 0.00000 0.00248 0.00247 2.01413 A55 2.23214 -0.00008 0.00000 -0.00001 -0.00001 2.23213 A56 1.84683 0.00006 0.00000 0.00069 0.00068 1.84751 A57 2.23485 -0.00004 0.00000 -0.00025 -0.00025 2.23459 A58 2.19086 -0.00002 0.00000 0.00014 0.00014 2.19099 D1 3.04772 0.00000 0.00000 0.00986 0.00987 3.05759 D2 -0.10569 -0.00004 0.00000 -0.00239 -0.00238 -0.10807 D3 -0.13116 0.00017 0.00000 0.01198 0.01199 -0.11917 D4 2.99862 0.00013 0.00000 -0.00027 -0.00026 2.99836 D5 -3.09463 0.00002 0.00000 -0.00998 -0.00999 -3.10462 D6 -0.47598 -0.00008 0.00000 -0.00856 -0.00856 -0.48454 D7 1.33715 0.00002 0.00000 -0.00993 -0.00989 1.32726 D8 0.08578 -0.00016 0.00000 -0.01221 -0.01222 0.07356 D9 2.70443 -0.00025 0.00000 -0.01079 -0.01079 2.69364 D10 -1.76562 -0.00015 0.00000 -0.01216 -0.01212 -1.77775 D11 -3.04103 -0.00008 0.00000 -0.00899 -0.00901 -3.05004 D12 0.12396 -0.00013 0.00000 -0.00719 -0.00721 0.11675 D13 0.11235 -0.00004 0.00000 0.00324 0.00323 0.11559 D14 -3.00584 -0.00009 0.00000 0.00504 0.00504 -3.00080 D15 0.78564 -0.00012 0.00000 -0.00847 -0.00846 0.77718 D16 -2.35232 -0.00015 0.00000 -0.00959 -0.00958 -2.36191 D17 -2.36932 -0.00017 0.00000 -0.02233 -0.02234 -2.39166 D18 0.77590 -0.00020 0.00000 -0.02345 -0.02346 0.75244 D19 -2.67945 0.00014 0.00000 -0.00291 -0.00292 -2.68236 D20 -0.06585 0.00004 0.00000 -0.00089 -0.00088 -0.06673 D21 1.78085 -0.00001 0.00000 -0.00189 -0.00193 1.77892 D22 0.48668 0.00009 0.00000 -0.00104 -0.00104 0.48564 D23 3.10027 -0.00001 0.00000 0.00098 0.00100 3.10127 D24 -1.33621 -0.00006 0.00000 -0.00001 -0.00005 -1.33626 D25 -0.01217 0.00007 0.00000 0.00803 0.00803 -0.00414 D26 -2.59446 0.00015 0.00000 0.00692 0.00691 -2.58754 D27 1.86883 -0.00001 0.00000 0.00888 0.00888 1.87771 D28 2.56134 -0.00003 0.00000 0.01167 0.01167 2.57301 D29 -0.02095 0.00005 0.00000 0.01056 0.01055 -0.01040 D30 -1.84085 -0.00011 0.00000 0.01252 0.01252 -1.82833 D31 -1.91440 0.00016 0.00000 0.01364 0.01362 -1.90078 D32 1.78650 0.00024 0.00000 0.01253 0.01251 1.79900 D33 -0.03340 0.00008 0.00000 0.01450 0.01448 -0.01893 D34 -2.56047 -0.00009 0.00000 -0.01439 -0.01438 -2.57485 D35 -0.66040 -0.00009 0.00000 -0.01461 -0.01461 -0.67501 D36 1.68260 -0.00011 0.00000 -0.01480 -0.01479 1.66781 D37 1.60026 -0.00013 0.00000 -0.01554 -0.01554 1.58471 D38 -2.78286 -0.00014 0.00000 -0.01576 -0.01577 -2.79863 D39 -0.43985 -0.00015 0.00000 -0.01595 -0.01596 -0.45581 D40 -0.61308 -0.00015 0.00000 -0.01449 -0.01450 -0.62758 D41 1.28699 -0.00016 0.00000 -0.01471 -0.01473 1.27226 D42 -2.65319 -0.00017 0.00000 -0.01490 -0.01491 -2.66810 D43 0.72855 -0.00009 0.00000 -0.01552 -0.01553 0.71302 D44 -1.61543 -0.00009 0.00000 -0.01500 -0.01502 -1.63045 D45 2.62848 -0.00011 0.00000 -0.01490 -0.01492 2.61356 D46 -1.22000 -0.00004 0.00000 -0.01555 -0.01554 -1.23554 D47 2.71921 -0.00004 0.00000 -0.01503 -0.01504 2.70418 D48 0.67993 -0.00006 0.00000 -0.01493 -0.01493 0.66500 D49 2.85009 -0.00005 0.00000 -0.01592 -0.01592 2.83417 D50 0.50612 -0.00005 0.00000 -0.01540 -0.01541 0.49071 D51 -1.53316 -0.00008 0.00000 -0.01531 -0.01531 -1.54847 D52 -3.12747 -0.00001 0.00000 -0.00070 -0.00070 -3.12817 D53 0.00542 -0.00003 0.00000 -0.00131 -0.00131 0.00411 D54 0.01045 0.00002 0.00000 0.00043 0.00043 0.01089 D55 -3.13984 0.00000 0.00000 -0.00018 -0.00018 -3.14002 D56 3.13890 0.00001 0.00000 0.00048 0.00048 3.13938 D57 -0.02429 -0.00001 0.00000 0.00019 0.00019 -0.02410 D58 0.00097 -0.00002 0.00000 -0.00065 -0.00065 0.00031 D59 3.12096 -0.00004 0.00000 -0.00094 -0.00094 3.12002 D60 -0.01233 -0.00001 0.00000 -0.00006 -0.00006 -0.01238 D61 3.13609 -0.00001 0.00000 0.00046 0.00046 3.13656 D62 3.13807 0.00001 0.00000 0.00056 0.00056 3.13863 D63 0.00330 0.00001 0.00000 0.00108 0.00108 0.00438 D64 0.00279 -0.00001 0.00000 -0.00010 -0.00010 0.00268 D65 -3.13512 0.00001 0.00000 0.00023 0.00023 -3.13489 D66 3.13750 -0.00001 0.00000 -0.00063 -0.00063 3.13688 D67 -0.00041 0.00000 0.00000 -0.00029 -0.00029 -0.00070 D68 0.00881 0.00001 0.00000 -0.00012 -0.00012 0.00870 D69 -3.13545 0.00001 0.00000 -0.00021 -0.00021 -3.13566 D70 -3.13646 -0.00001 0.00000 -0.00045 -0.00045 -3.13691 D71 0.00245 0.00000 0.00000 -0.00054 -0.00054 0.00192 D72 -0.01065 0.00000 0.00000 0.00049 0.00049 -0.01016 D73 -3.13047 0.00003 0.00000 0.00076 0.00076 -3.12970 D74 3.13360 -0.00000 0.00000 0.00058 0.00058 3.13418 D75 0.01378 0.00002 0.00000 0.00085 0.00085 0.01463 D76 -1.65015 -0.00003 0.00000 -0.00186 -0.00188 -1.65204 D77 0.44559 0.00000 0.00000 -0.00726 -0.00727 0.43831 D78 2.98202 -0.00004 0.00000 0.00061 0.00063 2.98265 D79 1.33046 0.00005 0.00000 0.00307 0.00303 1.33350 D80 -2.85698 0.00009 0.00000 -0.00233 -0.00236 -2.85934 D81 -0.32055 0.00005 0.00000 0.00554 0.00555 -0.31500 D82 2.97693 0.00001 0.00000 0.00404 0.00403 2.98096 D83 -0.01353 0.00002 0.00000 -0.00005 -0.00005 -0.01358 D84 0.00126 -0.00009 0.00000 -0.00100 -0.00100 0.00025 D85 -2.98921 -0.00007 0.00000 -0.00509 -0.00508 -2.99429 D86 -1.26385 0.00001 0.00000 0.00065 0.00066 -1.26319 D87 0.50679 -0.00000 0.00000 -0.00755 -0.00755 0.49923 D88 3.12485 -0.00004 0.00000 0.00058 0.00057 3.12542 D89 1.24019 0.00002 0.00000 0.00718 0.00715 1.24735 D90 -0.50610 -0.00006 0.00000 0.00709 0.00708 -0.49902 D91 -3.13757 0.00008 0.00000 0.00244 0.00242 -3.13515 D92 -1.32872 0.00012 0.00000 0.00093 0.00096 -1.32776 D93 1.66667 0.00010 0.00000 0.00484 0.00486 1.67153 D94 0.31919 0.00013 0.00000 -0.00396 -0.00395 0.31523 D95 -2.96861 0.00011 0.00000 -0.00005 -0.00006 -2.96866 D96 2.86691 0.00000 0.00000 0.00244 0.00245 2.86936 D97 -0.42088 -0.00002 0.00000 0.00635 0.00635 -0.41454 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.074994 0.001800 NO RMS Displacement 0.017386 0.001200 NO Predicted change in Energy=-1.917651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065220 -0.055883 -0.017275 2 8 0 -0.058164 -0.047729 1.198784 3 7 0 1.080922 -0.065421 -0.840090 4 6 0 0.725548 -0.183994 -2.202131 5 8 0 1.511759 -0.308467 -3.120836 6 6 0 -0.755409 -0.088889 -2.255570 7 1 0 -1.282369 -0.562419 -3.075339 8 6 0 -1.232906 -0.007855 -0.932650 9 1 0 -2.183593 -0.402797 -0.594598 10 6 0 2.409930 0.058949 -0.367060 11 6 0 2.820985 -0.664548 0.755629 12 6 0 4.127526 -0.520773 1.220733 13 6 0 5.023741 0.325095 0.565518 14 6 0 4.606899 1.034711 -0.562273 15 6 0 3.299904 0.910086 -1.029047 16 1 0 2.974958 1.450452 -1.910486 17 1 0 5.299248 1.690368 -1.080835 18 1 0 6.041205 0.428053 0.928660 19 1 0 4.445781 -1.078932 2.095473 20 1 0 2.121573 -1.321518 1.258120 21 6 0 -0.535698 2.596639 -0.867555 22 1 0 0.019167 2.913050 0.005439 23 6 0 -1.809021 1.964481 -0.855694 24 1 0 -2.571267 2.027936 -0.090044 25 8 0 -2.276134 1.903195 -2.149809 26 6 0 -1.119988 1.852488 -2.891679 27 6 0 -0.095023 2.524088 -2.172697 28 1 0 0.880560 2.780926 -2.561639 29 1 0 -1.258185 1.805291 -3.963965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216107 0.000000 3 N 1.410941 2.335559 0.000000 4 C 2.327085 3.492706 1.412624 0.000000 5 O 3.490380 4.603451 2.333773 1.215583 0.000000 6 C 2.342524 3.524260 2.318674 1.484970 2.436586 7 H 3.330133 4.475680 3.290667 2.222033 2.806014 8 C 1.484489 2.434054 2.316394 2.340544 3.523026 9 H 2.222872 2.803523 3.291071 3.330937 4.477321 10 C 2.502379 2.924848 1.416153 2.502729 2.919759 11 C 3.049267 2.977642 2.435794 3.656519 4.107048 12 C 4.396350 4.212392 3.706228 4.837651 5.073118 13 C 5.136371 5.134762 4.204052 5.137462 5.130753 14 C 4.828572 5.102530 3.704050 4.386258 4.234414 15 C 3.644289 4.142133 2.431296 3.033224 3.009637 16 H 3.885354 4.594773 2.651602 2.795768 2.588378 17 H 5.740912 6.076143 4.575482 5.068459 4.743629 18 H 6.198178 6.123858 5.289273 6.199409 6.120193 19 H 5.085219 4.706692 4.578974 5.754168 6.034234 20 H 2.830287 2.525334 2.657671 3.900792 4.535791 21 C 2.824925 3.389761 3.114607 3.332230 4.208206 22 H 2.970218 3.193159 3.273153 3.868336 4.730708 23 C 2.797438 3.366804 3.531645 3.585091 4.617872 24 H 3.260041 3.505018 4.275885 4.496947 5.596033 25 O 3.643327 4.465263 4.106171 3.656390 4.492491 26 C 3.607855 4.633593 3.568109 2.833503 3.412966 27 C 3.361990 4.240576 3.140739 2.829825 3.391767 28 H 3.926293 4.798258 3.332502 2.990657 3.202416 29 H 4.523659 5.614954 4.327768 3.316098 3.584889 6 7 8 9 10 6 C 0.000000 7 H 1.083484 0.000000 8 C 1.408790 2.213844 0.000000 9 H 2.212934 2.644193 1.083543 0.000000 10 C 3.688862 4.621033 3.687087 4.622277 0.000000 11 C 4.710552 5.614647 4.440221 5.190128 1.397442 12 C 6.009514 6.908323 5.799514 6.568072 2.409833 13 C 6.444261 7.335567 6.442126 7.336304 2.787928 14 C 5.734464 6.599227 5.943689 6.941056 2.411823 15 C 4.352916 5.229992 4.625827 5.655188 1.398112 16 H 4.050222 4.851121 4.559489 5.637087 2.153532 17 H 6.419084 7.236766 6.750923 7.785287 3.393989 18 H 7.523332 8.405224 7.521116 8.405828 3.873149 19 H 6.853039 7.734066 6.524125 7.186254 3.391685 20 H 4.705573 5.562546 4.216362 4.776093 2.151754 21 C 3.030994 3.925745 2.696985 3.433174 3.920088 22 H 3.837157 4.823284 3.313515 4.025797 3.741711 23 C 2.699275 3.404322 2.056196 2.410909 4.655037 24 H 3.530976 4.157304 2.577914 2.512634 5.363392 25 O 2.508424 2.814858 2.494377 2.782956 5.342157 26 C 2.075210 2.427318 2.703964 3.390302 4.695829 27 C 2.696410 3.427984 3.040267 3.926726 3.951205 28 H 3.317517 4.014986 3.859747 4.836774 3.816322 29 H 2.599868 2.529089 3.532281 4.133360 5.426095 11 12 13 14 15 11 C 0.000000 12 C 1.394289 0.000000 13 C 2.422327 1.395708 0.000000 14 C 2.795323 2.414216 1.396146 0.000000 15 C 2.427737 2.791742 2.420013 1.393429 0.000000 16 H 3.406626 3.875393 3.405074 2.157255 1.083752 17 H 3.880724 3.399897 2.156468 1.085422 2.146834 18 H 3.404928 2.155863 1.085222 2.155957 3.402897 19 H 2.146359 1.085356 2.155480 3.399567 3.877093 20 H 1.083183 2.160194 3.407875 3.878465 3.405827 21 C 4.953523 5.985387 6.174218 5.383225 4.193135 22 H 4.605668 5.490600 5.661886 4.989763 3.980611 23 C 5.562833 6.762442 7.168965 6.489576 5.219475 24 H 6.086133 7.286143 7.811118 7.261925 6.049956 25 O 6.404334 7.631712 7.946796 7.116928 5.773610 26 C 5.930396 7.076772 7.213220 6.236355 4.888044 27 C 5.219731 6.214214 6.207667 5.188427 3.929181 28 H 5.161473 5.979159 5.742487 4.575186 3.420834 29 H 6.709269 7.829274 7.884781 6.823819 5.494662 16 17 18 19 20 16 H 0.000000 17 H 2.479557 0.000000 18 H 4.302083 2.486366 0.000000 19 H 4.960726 4.299577 2.485525 0.000000 20 H 4.295596 4.963849 4.305004 2.482328 0.000000 21 C 3.837467 5.908757 7.154356 6.863271 5.189560 22 H 3.814009 5.527586 6.579703 6.316571 4.890898 23 C 4.925776 7.117115 8.195766 7.556077 5.542162 24 H 5.865843 7.939813 8.818847 7.979227 5.921075 25 O 5.276004 7.653392 8.990614 8.491150 6.430597 26 C 4.230007 6.671734 8.240552 8.027621 6.148403 27 C 3.262856 5.566454 7.187842 7.198466 5.610034 28 H 2.565281 4.786115 6.659614 7.021253 5.741142 29 H 4.718282 7.164187 8.894698 8.807426 6.962030 21 22 23 24 25 21 C 0.000000 22 H 1.081716 0.000000 23 C 1.421660 2.232398 0.000000 24 H 2.251997 2.739141 1.082250 0.000000 25 O 2.270277 3.306555 1.377202 2.084538 0.000000 26 C 2.234331 3.288732 2.152335 3.160087 1.374632 27 C 1.379439 2.215537 2.232811 3.273438 2.267879 28 H 2.215777 2.710967 3.287960 4.311715 3.302231 29 H 3.276579 4.314501 3.160713 4.096464 2.082538 26 27 28 29 26 C 0.000000 27 C 1.420752 0.000000 28 H 2.230049 1.081205 0.000000 29 H 1.082184 2.253498 2.737264 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436881 1.422664 -0.359669 2 8 0 -0.002351 2.449787 0.120965 3 7 0 -0.309165 0.249256 -0.599012 4 6 0 0.472521 -0.720857 -1.264859 5 8 0 0.060509 -1.788412 -1.674998 6 6 0 1.854541 -0.179762 -1.313550 7 1 0 2.516823 -0.502784 -2.107891 8 6 0 1.832565 1.116462 -0.762180 9 1 0 2.482635 1.927837 -1.067376 10 6 0 -1.653507 0.056682 -0.197579 11 6 0 -2.592114 1.073276 -0.393525 12 6 0 -3.908849 0.877047 0.020896 13 6 0 -4.293366 -0.327132 0.612589 14 6 0 -3.350860 -1.341148 0.793358 15 6 0 -2.028749 -1.152355 0.395835 16 1 0 -1.296133 -1.940605 0.524106 17 1 0 -3.642977 -2.282645 1.247663 18 1 0 -5.321161 -0.476225 0.927416 19 1 0 -4.637069 1.668165 -0.126835 20 1 0 -2.288155 2.004495 -0.855830 21 6 0 1.771888 0.036885 1.708561 22 1 0 1.029473 0.444406 2.381507 23 6 0 2.776652 0.782628 1.033703 24 1 0 3.207756 1.729995 1.330203 25 8 0 3.648319 -0.101795 0.438155 26 6 0 2.854888 -1.197286 0.193250 27 6 0 1.822791 -1.231641 1.169023 28 1 0 1.136868 -2.051845 1.329585 29 1 0 3.352589 -2.034995 -0.277558 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9509918 0.3201207 0.2957521 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.3469214110 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.21D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.59D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.007036 -0.000161 0.000912 Ang= 0.81 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.731806615 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.16803660D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20479207393 words. Actual scratch disk usage= 16212812257 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1388887308D+00 E2= -0.3921557964D+00 alpha-beta T2 = 0.6887325304D+00 E2= -0.2082926992D+01 beta-beta T2 = 0.1388887308D+00 E2= -0.3921557964D+00 ANorm= 0.1402323070D+01 E2 = -0.2867238585D+01 EUMP2 = -0.81859904519954D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=6.88D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.18D-04 Max=1.51D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.85D-04 Max=1.23D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-04 Max=7.41D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.68D-05 Max=2.43D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.75D-05 Max=9.87D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.73D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.62D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.00D-07 Max=1.13D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-07 Max=3.96D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.74D-08 Max=1.94D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-08 Max=5.72D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=3.31D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.12D-09 Max=5.52D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.04D-09 Max=2.47D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.67D-10 Max=9.52D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.56D-10 Max=4.69D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.54D-11 Max=1.39D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.26D-11 Max=6.79D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000013448 0.000137600 0.000003927 2 8 0.000029910 -0.000049375 0.000019914 3 7 -0.000062045 -0.000134160 -0.000041753 4 6 -0.000039230 0.000456125 -0.000023798 5 8 0.000032176 -0.000175254 -0.000066385 6 6 -0.000048744 -0.000117819 -0.000466425 7 1 -0.000052442 0.000019352 0.000019419 8 6 -0.000296627 0.000290021 0.000369190 9 1 0.000105956 -0.000210637 0.000045461 10 6 -0.000006590 0.000014671 0.000034506 11 6 -0.000018752 0.000027152 0.000006634 12 6 -0.000005771 -0.000014678 -0.000020390 13 6 0.000002681 -0.000001885 0.000003372 14 6 -0.000001124 0.000028719 0.000019318 15 6 0.000061015 0.000034963 -0.000014547 16 1 0.000036749 -0.000051271 -0.000005600 17 1 0.000006071 -0.000011974 -0.000004555 18 1 0.000001697 -0.000002665 0.000000648 19 1 -0.000004124 0.000013427 0.000006521 20 1 -0.000012793 -0.000006427 -0.000003754 21 6 0.000313765 0.000200653 -0.000181036 22 1 0.000027771 -0.000026702 -0.000013769 23 6 0.000037689 -0.000441826 0.000002997 24 1 -0.000013345 0.000060678 -0.000033288 25 8 -0.000419981 0.000135774 -0.000141462 26 6 0.000239263 -0.000548326 0.000170245 27 6 0.000055477 0.000297639 0.000294451 28 1 0.000001604 0.000027042 0.000028672 29 1 0.000043192 0.000049185 -0.000008514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548326 RMS 0.000154295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000322452 RMS 0.000068429 Search for a saddle point. Step number 12 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00744 0.00513 0.00785 0.01357 0.01578 Eigenvalues --- 0.01919 0.01974 0.02062 0.02169 0.02193 Eigenvalues --- 0.02205 0.02211 0.02214 0.02216 0.02220 Eigenvalues --- 0.02223 0.02263 0.03185 0.03462 0.03584 Eigenvalues --- 0.04149 0.04236 0.04477 0.05015 0.05442 Eigenvalues --- 0.06689 0.07106 0.07342 0.07589 0.08540 Eigenvalues --- 0.09009 0.09390 0.13177 0.14788 0.14887 Eigenvalues --- 0.15646 0.15809 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16599 0.21256 0.22000 Eigenvalues --- 0.22002 0.23505 0.24904 0.24964 0.24990 Eigenvalues --- 0.25030 0.30393 0.31815 0.34215 0.34797 Eigenvalues --- 0.35587 0.35591 0.35601 0.35929 0.35979 Eigenvalues --- 0.35995 0.36010 0.36142 0.36166 0.36187 Eigenvalues --- 0.36214 0.38473 0.41081 0.41638 0.42190 Eigenvalues --- 0.42621 0.42705 0.42909 0.44808 0.46685 Eigenvalues --- 0.46919 0.47240 0.47446 0.49357 1.00302 Eigenvalues --- 1.00690 Eigenvectors required to have negative eigenvalues: R12 R10 D22 D28 D18 1 0.45803 0.41304 -0.26534 0.21966 -0.19937 D17 D19 D87 D30 D16 1 -0.19514 -0.18287 -0.17106 0.16272 -0.15902 RFO step: Lambda0=3.477621081D-06 Lambda=-1.18993135D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00686885 RMS(Int)= 0.00001387 Iteration 2 RMS(Cart)= 0.00002159 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29811 0.00002 0.00000 0.00013 0.00013 2.29824 R2 2.66629 0.00003 0.00000 -0.00003 -0.00003 2.66626 R3 2.80528 -0.00004 0.00000 -0.00004 -0.00004 2.80524 R4 2.66947 0.00005 0.00000 0.00031 0.00031 2.66978 R5 2.67614 0.00007 0.00000 0.00016 0.00016 2.67630 R6 2.29712 0.00009 0.00000 0.00013 0.00013 2.29725 R7 2.80619 -0.00000 0.00000 -0.00041 -0.00040 2.80578 R8 2.04749 0.00000 0.00000 -0.00004 -0.00004 2.04745 R9 2.66223 0.00031 0.00000 -0.00024 -0.00024 2.66198 R10 3.92158 -0.00022 0.00000 0.00285 0.00285 3.92443 R11 2.04760 -0.00000 0.00000 -0.00004 -0.00004 2.04756 R12 3.88565 -0.00013 0.00000 0.00618 0.00618 3.89182 R13 2.64078 -0.00002 0.00000 0.00003 0.00003 2.64081 R14 2.64205 0.00007 0.00000 0.00033 0.00033 2.64237 R15 2.63482 -0.00001 0.00000 -0.00004 -0.00004 2.63479 R16 2.04692 0.00001 0.00000 0.00000 0.00000 2.04692 R17 2.63751 -0.00001 0.00000 -0.00005 -0.00005 2.63746 R18 2.05103 -0.00000 0.00000 -0.00000 -0.00000 2.05102 R19 2.63833 -0.00000 0.00000 -0.00001 -0.00001 2.63832 R20 2.05077 0.00000 0.00000 0.00001 0.00001 2.05078 R21 2.63320 0.00001 0.00000 0.00003 0.00003 2.63323 R22 2.05115 -0.00000 0.00000 0.00000 0.00000 2.05115 R23 2.04799 -0.00003 0.00000 -0.00015 -0.00015 2.04785 R24 2.04415 -0.00000 0.00000 -0.00005 -0.00005 2.04410 R25 2.68655 0.00032 0.00000 0.00006 0.00006 2.68661 R26 2.60676 -0.00025 0.00000 -0.00023 -0.00023 2.60653 R27 2.04516 -0.00001 0.00000 -0.00009 -0.00009 2.04507 R28 2.60253 0.00011 0.00000 -0.00026 -0.00027 2.60227 R29 2.59768 0.00019 0.00000 0.00040 0.00040 2.59808 R30 2.68483 0.00028 0.00000 -0.00002 -0.00002 2.68481 R31 2.04503 0.00000 0.00000 0.00001 0.00001 2.04504 R32 2.04318 -0.00000 0.00000 -0.00002 -0.00002 2.04316 A1 2.18766 -0.00004 0.00000 -0.00016 -0.00016 2.18750 A2 2.24075 0.00003 0.00000 -0.00007 -0.00007 2.24068 A3 1.85416 0.00001 0.00000 0.00025 0.00025 1.85441 A4 1.93745 0.00006 0.00000 -0.00009 -0.00009 1.93736 A5 2.17360 -0.00018 0.00000 -0.00080 -0.00080 2.17279 A6 2.17187 0.00011 0.00000 0.00083 0.00083 2.17270 A7 2.18291 0.00003 0.00000 0.00025 0.00025 2.18316 A8 1.85481 -0.00001 0.00000 -0.00016 -0.00016 1.85465 A9 2.24515 -0.00001 0.00000 -0.00001 -0.00001 2.24513 A10 2.07634 0.00001 0.00000 0.00139 0.00139 2.07773 A11 1.88380 -0.00002 0.00000 0.00040 0.00040 1.88420 A12 1.81951 -0.00008 0.00000 -0.00436 -0.00435 1.81515 A13 2.17825 0.00002 0.00000 0.00005 0.00005 2.17830 A14 1.66242 0.00007 0.00000 0.00060 0.00061 1.66303 A15 1.74618 -0.00002 0.00000 0.00011 0.00010 1.74628 A16 1.88659 -0.00003 0.00000 -0.00022 -0.00022 1.88637 A17 2.07827 -0.00002 0.00000 -0.00021 -0.00021 2.07807 A18 1.80118 -0.00002 0.00000 -0.00067 -0.00067 1.80051 A19 2.17656 0.00002 0.00000 0.00064 0.00064 2.17719 A20 1.75716 -0.00004 0.00000 -0.00047 -0.00048 1.75668 A21 1.66305 0.00010 0.00000 0.00068 0.00069 1.66373 A22 2.09316 -0.00015 0.00000 -0.00082 -0.00082 2.09234 A23 2.08598 0.00018 0.00000 0.00109 0.00108 2.08706 A24 2.10405 -0.00003 0.00000 -0.00026 -0.00026 2.10378 A25 2.08316 0.00002 0.00000 0.00015 0.00015 2.08332 A26 2.09067 -0.00002 0.00000 -0.00013 -0.00013 2.09055 A27 2.10931 0.00000 0.00000 -0.00003 -0.00003 2.10928 A28 2.10320 0.00001 0.00000 0.00008 0.00008 2.10329 A29 2.08356 -0.00000 0.00000 -0.00005 -0.00005 2.08351 A30 2.09640 -0.00001 0.00000 -0.00003 -0.00003 2.09637 A31 2.08925 -0.00000 0.00000 -0.00011 -0.00011 2.08914 A32 2.09721 -0.00000 0.00000 0.00004 0.00004 2.09725 A33 2.09672 0.00000 0.00000 0.00007 0.00007 2.09679 A34 2.10039 0.00000 0.00000 0.00008 0.00008 2.10047 A35 2.09729 -0.00000 0.00000 -0.00005 -0.00005 2.09724 A36 2.08551 0.00000 0.00000 -0.00003 -0.00003 2.08547 A37 2.08622 -0.00000 0.00000 0.00005 0.00005 2.08628 A38 2.09183 0.00001 0.00000 0.00020 0.00020 2.09203 A39 2.10492 -0.00001 0.00000 -0.00028 -0.00028 2.10465 A40 2.19292 0.00001 0.00000 0.00017 0.00017 2.19309 A41 2.23330 -0.00004 0.00000 -0.00018 -0.00018 2.23312 A42 1.84485 0.00003 0.00000 -0.00010 -0.00010 1.84474 A43 1.74697 0.00007 0.00000 -0.00156 -0.00156 1.74541 A44 1.85465 -0.00001 0.00000 0.00026 0.00027 1.85492 A45 1.58798 0.00004 0.00000 0.00043 0.00042 1.58840 A46 2.22769 -0.00005 0.00000 0.00056 0.00056 2.22825 A47 1.89203 0.00002 0.00000 0.00046 0.00046 1.89249 A48 2.01363 -0.00003 0.00000 -0.00048 -0.00048 2.01315 A49 1.79620 -0.00015 0.00000 -0.00035 -0.00035 1.79586 A50 1.58764 0.00003 0.00000 -0.00106 -0.00107 1.58657 A51 1.73185 0.00013 0.00000 0.00228 0.00228 1.73413 A52 1.86018 -0.00004 0.00000 -0.00119 -0.00118 1.85900 A53 1.89253 0.00003 0.00000 0.00035 0.00036 1.89288 A54 2.01413 -0.00004 0.00000 0.00019 0.00019 2.01432 A55 2.23213 -0.00005 0.00000 -0.00058 -0.00058 2.23156 A56 1.84751 0.00001 0.00000 0.00001 0.00001 1.84752 A57 2.23459 -0.00004 0.00000 -0.00040 -0.00040 2.23419 A58 2.19099 0.00003 0.00000 0.00052 0.00052 2.19151 D1 3.05759 0.00000 0.00000 0.00129 0.00130 3.05888 D2 -0.10807 0.00001 0.00000 -0.00153 -0.00153 -0.10960 D3 -0.11917 0.00005 0.00000 0.00198 0.00198 -0.11718 D4 2.99836 0.00006 0.00000 -0.00085 -0.00084 2.99752 D5 -3.10462 0.00002 0.00000 -0.00212 -0.00212 -3.10674 D6 -0.48454 -0.00001 0.00000 -0.00157 -0.00157 -0.48611 D7 1.32726 0.00009 0.00000 -0.00125 -0.00124 1.32602 D8 0.07356 -0.00003 0.00000 -0.00283 -0.00283 0.07073 D9 2.69364 -0.00006 0.00000 -0.00228 -0.00228 2.69136 D10 -1.77775 0.00004 0.00000 -0.00196 -0.00195 -1.77970 D11 -3.05004 0.00003 0.00000 0.00255 0.00255 -3.04749 D12 0.11675 -0.00006 0.00000 -0.00044 -0.00044 0.11631 D13 0.11559 0.00003 0.00000 0.00541 0.00541 0.12100 D14 -3.00080 -0.00006 0.00000 0.00241 0.00241 -2.99839 D15 0.77718 -0.00007 0.00000 -0.00441 -0.00440 0.77277 D16 -2.36191 -0.00007 0.00000 -0.00399 -0.00398 -2.36589 D17 -2.39166 -0.00006 0.00000 -0.00762 -0.00762 -2.39928 D18 0.75244 -0.00006 0.00000 -0.00720 -0.00720 0.74524 D19 -2.68236 0.00002 0.00000 -0.00440 -0.00440 -2.68677 D20 -0.06673 0.00005 0.00000 -0.00140 -0.00140 -0.06814 D21 1.77892 -0.00001 0.00000 -0.00292 -0.00293 1.77600 D22 0.48564 -0.00008 0.00000 -0.00754 -0.00755 0.47809 D23 3.10127 -0.00005 0.00000 -0.00455 -0.00455 3.09672 D24 -1.33626 -0.00011 0.00000 -0.00606 -0.00607 -1.34233 D25 -0.00414 -0.00001 0.00000 0.00261 0.00261 -0.00154 D26 -2.58754 0.00004 0.00000 0.00235 0.00235 -2.58519 D27 1.87771 -0.00006 0.00000 0.00161 0.00161 1.87932 D28 2.57301 0.00001 0.00000 0.00634 0.00634 2.57935 D29 -0.01040 0.00006 0.00000 0.00609 0.00609 -0.00431 D30 -1.82833 -0.00004 0.00000 0.00535 0.00535 -1.82298 D31 -1.90078 0.00009 0.00000 0.00720 0.00720 -1.89358 D32 1.79900 0.00014 0.00000 0.00695 0.00695 1.80595 D33 -0.01893 0.00004 0.00000 0.00621 0.00621 -0.01272 D34 -2.57485 -0.00005 0.00000 -0.00578 -0.00579 -2.58064 D35 -0.67501 -0.00001 0.00000 -0.00545 -0.00545 -0.68046 D36 1.66781 -0.00002 0.00000 -0.00542 -0.00542 1.66239 D37 1.58471 -0.00007 0.00000 -0.00633 -0.00633 1.57838 D38 -2.79863 -0.00003 0.00000 -0.00599 -0.00600 -2.80463 D39 -0.45581 -0.00003 0.00000 -0.00597 -0.00597 -0.46178 D40 -0.62758 -0.00010 0.00000 -0.00658 -0.00658 -0.63417 D41 1.27226 -0.00006 0.00000 -0.00625 -0.00625 1.26601 D42 -2.66810 -0.00007 0.00000 -0.00622 -0.00622 -2.67432 D43 0.71302 -0.00004 0.00000 -0.00693 -0.00693 0.70609 D44 -1.63045 -0.00002 0.00000 -0.00682 -0.00683 -1.63727 D45 2.61356 -0.00001 0.00000 -0.00650 -0.00650 2.60706 D46 -1.23554 0.00001 0.00000 -0.00634 -0.00634 -1.24188 D47 2.70418 0.00002 0.00000 -0.00623 -0.00623 2.69794 D48 0.66500 0.00004 0.00000 -0.00591 -0.00591 0.65909 D49 2.83417 -0.00003 0.00000 -0.00709 -0.00709 2.82708 D50 0.49071 -0.00001 0.00000 -0.00699 -0.00699 0.48372 D51 -1.54847 0.00000 0.00000 -0.00666 -0.00666 -1.55514 D52 -3.12817 0.00001 0.00000 0.00074 0.00074 -3.12742 D53 0.00411 0.00000 0.00000 0.00059 0.00059 0.00470 D54 0.01089 0.00001 0.00000 0.00032 0.00032 0.01121 D55 -3.14002 0.00000 0.00000 0.00017 0.00017 -3.13985 D56 3.13938 -0.00001 0.00000 -0.00085 -0.00085 3.13853 D57 -0.02410 -0.00003 0.00000 -0.00198 -0.00198 -0.02608 D58 0.00031 -0.00001 0.00000 -0.00043 -0.00043 -0.00011 D59 3.12002 -0.00003 0.00000 -0.00156 -0.00156 3.11847 D60 -0.01238 -0.00000 0.00000 -0.00001 -0.00001 -0.01240 D61 3.13656 -0.00001 0.00000 -0.00036 -0.00036 3.13619 D62 3.13863 0.00000 0.00000 0.00014 0.00014 3.13877 D63 0.00438 -0.00000 0.00000 -0.00021 -0.00021 0.00417 D64 0.00268 -0.00000 0.00000 -0.00019 -0.00019 0.00250 D65 -3.13489 0.00000 0.00000 0.00003 0.00003 -3.13487 D66 3.13688 0.00000 0.00000 0.00016 0.00016 3.13704 D67 -0.00070 0.00001 0.00000 0.00038 0.00038 -0.00032 D68 0.00870 0.00000 0.00000 0.00008 0.00008 0.00878 D69 -3.13566 0.00002 0.00000 0.00069 0.00069 -3.13497 D70 -3.13691 -0.00000 0.00000 -0.00013 -0.00013 -3.13704 D71 0.00192 0.00001 0.00000 0.00048 0.00048 0.00240 D72 -0.01016 0.00000 0.00000 0.00022 0.00022 -0.00994 D73 -3.12970 0.00002 0.00000 0.00136 0.00136 -3.12835 D74 3.13418 -0.00001 0.00000 -0.00038 -0.00038 3.13379 D75 0.01463 0.00001 0.00000 0.00075 0.00075 0.01539 D76 -1.65204 0.00002 0.00000 0.00054 0.00054 -1.65150 D77 0.43831 0.00005 0.00000 -0.00026 -0.00026 0.43805 D78 2.98265 -0.00005 0.00000 0.00054 0.00054 2.98319 D79 1.33350 0.00001 0.00000 -0.00019 -0.00020 1.33330 D80 -2.85934 0.00004 0.00000 -0.00100 -0.00100 -2.86034 D81 -0.31500 -0.00006 0.00000 -0.00020 -0.00020 -0.31520 D82 2.98096 -0.00003 0.00000 -0.00016 -0.00017 2.98079 D83 -0.01358 -0.00001 0.00000 -0.00113 -0.00113 -0.01471 D84 0.00025 -0.00003 0.00000 0.00055 0.00055 0.00080 D85 -2.99429 -0.00001 0.00000 -0.00042 -0.00042 -2.99470 D86 -1.26319 -0.00002 0.00000 0.00101 0.00101 -1.26218 D87 0.49923 0.00007 0.00000 -0.00045 -0.00045 0.49878 D88 3.12542 -0.00002 0.00000 0.00059 0.00059 3.12601 D89 1.24735 0.00005 0.00000 0.00292 0.00291 1.25026 D90 -0.49902 -0.00010 0.00000 0.00084 0.00084 -0.49818 D91 -3.13515 0.00002 0.00000 0.00108 0.00108 -3.13407 D92 -1.32776 0.00002 0.00000 -0.00056 -0.00055 -1.32831 D93 1.67153 -0.00001 0.00000 0.00028 0.00028 1.67181 D94 0.31523 0.00010 0.00000 -0.00084 -0.00084 0.31439 D95 -2.96866 0.00007 0.00000 -0.00000 -0.00000 -2.96866 D96 2.86936 -0.00002 0.00000 -0.00077 -0.00077 2.86859 D97 -0.41454 -0.00005 0.00000 0.00007 0.00007 -0.41447 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.032371 0.001800 NO RMS Displacement 0.006869 0.001200 NO Predicted change in Energy=-4.215811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064789 -0.057508 -0.019786 2 8 0 -0.056505 -0.048114 1.196325 3 7 0 1.080636 -0.068099 -0.843554 4 6 0 0.723836 -0.186310 -2.205424 5 8 0 1.508770 -0.314043 -3.124865 6 6 0 -0.756916 -0.090415 -2.257162 7 1 0 -1.286054 -0.559533 -3.078033 8 6 0 -1.233479 -0.011177 -0.933933 9 1 0 -2.183061 -0.407784 -0.594798 10 6 0 2.409655 0.058369 -0.370855 11 6 0 2.818801 -0.658733 0.756643 12 6 0 4.124744 -0.513097 1.222787 13 6 0 5.022541 0.328276 0.564014 14 6 0 4.607847 1.031348 -0.568651 15 6 0 3.301484 0.904804 -1.036728 16 1 0 2.978937 1.439192 -1.922583 17 1 0 5.301592 1.682989 -1.090403 18 1 0 6.039548 0.432641 0.928050 19 1 0 4.441206 -1.066096 2.101444 20 1 0 2.118202 -1.312190 1.262057 21 6 0 -0.538254 2.594770 -0.858961 22 1 0 0.012495 2.908314 0.017636 23 6 0 -1.812221 1.963737 -0.855439 24 1 0 -2.578597 2.025225 -0.093828 25 8 0 -2.272856 1.905549 -2.151867 26 6 0 -1.112614 1.856005 -2.887790 27 6 0 -0.090625 2.524498 -2.161731 28 1 0 0.887296 2.781665 -2.544509 29 1 0 -1.244891 1.812305 -3.960972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216176 0.000000 3 N 1.410923 2.335508 0.000000 4 C 2.327130 3.492840 1.412788 0.000000 5 O 3.490475 4.603639 2.334131 1.215652 0.000000 6 C 2.342216 3.524052 2.318487 1.484756 2.436442 7 H 3.331126 4.476995 3.291752 2.222702 2.805976 8 C 1.484469 2.434057 2.316579 2.340608 3.523045 9 H 2.222703 2.803520 3.290742 3.330648 4.476566 10 C 2.501909 2.923925 1.416238 2.503497 2.921448 11 C 3.046211 2.972130 2.435302 3.658675 4.111095 12 C 4.393601 4.207107 3.705992 4.839999 5.077896 13 C 5.135229 5.132076 4.204400 5.139401 5.134880 14 C 4.829119 5.102604 3.704804 4.387169 4.236577 15 C 3.645821 4.143751 2.432288 3.033257 3.009938 16 H 3.889090 4.599302 2.653258 2.794233 2.584706 17 H 5.742264 6.077421 4.576430 5.068866 4.744752 18 H 6.196900 6.120863 5.289625 6.201496 6.124672 19 H 5.081422 4.699461 4.578476 5.756906 6.039790 20 H 2.825384 2.516259 2.656671 3.903240 4.540131 21 C 2.821873 3.382473 3.116395 3.337700 4.217324 22 H 2.967065 3.183479 3.277439 3.876171 4.743178 23 C 2.799512 3.367465 3.535127 3.588419 4.622506 24 H 3.265347 3.510581 4.281832 4.500644 5.600530 25 O 3.643477 4.465356 4.105226 3.654984 4.491549 26 C 3.603459 4.628286 3.562502 2.830057 3.411300 27 C 3.354900 4.230372 3.135444 2.830855 3.397500 28 H 3.916835 4.784585 3.324422 2.991751 3.210366 29 H 4.519048 5.609914 4.319988 3.309426 3.578140 6 7 8 9 10 6 C 0.000000 7 H 1.083462 0.000000 8 C 1.408662 2.213736 0.000000 9 H 2.213158 2.644637 1.083520 0.000000 10 C 3.688830 4.622649 3.687048 4.621741 0.000000 11 C 4.710813 5.618222 4.438282 5.187291 1.397457 12 C 6.009934 6.912015 5.797751 6.565296 2.409937 13 C 6.444879 7.338330 6.441806 7.335212 2.788190 14 C 5.734989 6.600453 5.944862 6.941774 2.412024 15 C 4.353221 5.230365 4.627686 5.656715 1.398284 16 H 4.050708 4.849755 4.563491 5.640972 2.153745 17 H 6.419642 7.237172 6.752913 7.786976 3.394177 18 H 7.524034 8.408184 7.520697 8.404563 3.873417 19 H 6.853457 7.738546 6.521381 7.182201 3.391737 20 H 4.705735 5.567031 4.212929 4.771449 2.151691 21 C 3.035292 3.928501 2.698133 3.433730 3.919407 22 H 3.841754 4.826527 3.313814 4.023934 3.744261 23 C 2.701488 3.403480 2.059464 2.414450 4.657198 24 H 3.531922 4.154170 2.581095 2.515344 5.369165 25 O 2.508592 2.812151 2.497500 2.789989 5.339475 26 C 2.076719 2.429218 2.705279 3.395351 4.687519 27 C 2.700152 3.432188 3.040272 3.928339 3.942136 28 H 3.321873 4.021406 3.858965 4.837463 3.802459 29 H 2.600275 2.531184 3.533863 4.140059 5.414882 11 12 13 14 15 11 C 0.000000 12 C 1.394270 0.000000 13 C 2.422348 1.395684 0.000000 14 C 2.795258 2.414115 1.396141 0.000000 15 C 2.427718 2.791704 2.420082 1.393447 0.000000 16 H 3.406639 3.875263 3.404940 2.157039 1.083673 17 H 3.880657 3.399797 2.156435 1.085423 2.146831 18 H 3.404951 2.155868 1.085227 2.155999 3.402982 19 H 2.146307 1.085354 2.155439 3.399478 3.877052 20 H 1.083183 2.160162 3.407870 3.878401 3.405823 21 C 4.946239 5.977965 6.171247 5.386179 4.198950 22 H 4.598403 5.483524 5.661774 4.998399 3.992892 23 C 5.560802 6.760272 7.169627 6.493756 5.225341 24 H 6.087597 7.287752 7.815990 7.270367 6.059683 25 O 6.399995 7.626757 7.942708 7.114413 5.772200 26 C 5.921302 7.066782 7.203404 6.227530 4.880110 27 C 5.207171 6.200910 6.196575 5.181027 3.923704 28 H 5.144381 5.960625 5.725581 4.561811 3.409445 29 H 6.698919 7.817406 7.871375 6.809720 5.481268 16 17 18 19 20 16 H 0.000000 17 H 2.479251 0.000000 18 H 4.301929 2.486383 0.000000 19 H 4.960594 4.299490 2.485511 0.000000 20 H 4.295684 4.963782 4.304991 2.482233 0.000000 21 C 3.851920 5.915126 7.150923 6.852807 5.178785 22 H 3.836997 5.541094 6.578995 6.304892 4.878036 23 C 4.936511 7.123227 8.196058 7.551715 5.537482 24 H 5.879963 7.950325 8.823434 7.978291 5.919179 25 O 5.277442 7.651699 8.986179 8.485279 6.425738 26 C 4.224469 6.663525 8.230432 8.017234 6.139776 27 C 3.264551 5.561645 7.176464 7.183629 5.596554 28 H 2.562028 4.775722 6.642460 7.001458 5.724047 29 H 4.704781 7.149359 8.880826 8.796009 6.953625 21 22 23 24 25 21 C 0.000000 22 H 1.081691 0.000000 23 C 1.421691 2.232504 0.000000 24 H 2.252290 2.739713 1.082204 0.000000 25 O 2.270567 3.306827 1.377060 2.084064 0.000000 26 C 2.234236 3.288574 2.152093 3.159741 1.374845 27 C 1.379319 2.215308 2.232654 3.273454 2.268331 28 H 2.215445 2.710333 3.287758 4.311665 3.302773 29 H 3.276288 4.314114 3.160559 4.096207 2.082851 26 27 28 29 26 C 0.000000 27 C 1.420741 0.000000 28 H 2.230320 1.081196 0.000000 29 H 1.082187 2.253179 2.737197 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438252 1.419241 -0.368211 2 8 0 -0.001034 2.448179 0.108651 3 7 0 -0.308033 0.245194 -0.603531 4 6 0 0.474270 -0.728167 -1.264244 5 8 0 0.062086 -1.796354 -1.672766 6 6 0 1.856173 -0.187436 -1.313761 7 1 0 2.521741 -0.516287 -2.102916 8 6 0 1.833850 1.111878 -0.770057 9 1 0 2.482958 1.922199 -1.079984 10 6 0 -1.652064 0.054784 -0.199731 11 6 0 -2.588242 1.074112 -0.393201 12 6 0 -3.904665 0.881580 0.023872 13 6 0 -4.291598 -0.321663 0.615838 14 6 0 -3.351742 -1.338594 0.793976 15 6 0 -2.029905 -1.153642 0.393685 16 1 0 -1.299985 -1.944769 0.518909 17 1 0 -3.645859 -2.279657 1.247889 18 1 0 -5.319191 -0.467830 0.932705 19 1 0 -4.630737 1.675062 -0.121719 20 1 0 -2.282499 2.004694 -0.855611 21 6 0 1.770173 0.052946 1.710775 22 1 0 1.029741 0.470037 2.379992 23 6 0 2.779593 0.787364 1.030402 24 1 0 3.216204 1.734658 1.318794 25 8 0 3.646283 -0.106326 0.441791 26 6 0 2.846365 -1.199279 0.205600 27 6 0 1.813452 -1.219791 1.180881 28 1 0 1.122511 -2.034433 1.348039 29 1 0 3.339191 -2.044014 -0.257728 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9496958 0.3203597 0.2960493 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.4093628560 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.21D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.64D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.002379 0.000208 0.000352 Ang= 0.28 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.731671146 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.16678042D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20480464933 words. Actual scratch disk usage= 16213234213 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1389222276D+00 E2= -0.3921884101D+00 alpha-beta T2 = 0.6888387775D+00 E2= -0.2083001894D+01 beta-beta T2 = 0.1389222276D+00 E2= -0.3921884101D+00 ANorm= 0.1402384838D+01 E2 = -0.2867378714D+01 EUMP2 = -0.81859904986040D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=6.82D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.18D-04 Max=1.53D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.84D-04 Max=1.21D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-04 Max=7.24D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.67D-05 Max=2.40D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.75D-05 Max=9.74D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.74D-06 Max=1.16D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.59D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.00D-07 Max=1.12D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-07 Max=3.96D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.73D-08 Max=1.90D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-08 Max=5.67D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=3.29D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.12D-09 Max=5.51D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.03D-09 Max=2.56D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.56D-10 Max=9.63D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.47D-10 Max=5.44D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=6.06D-11 Max=1.26D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=2.04D-11 Max=6.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000035124 0.000056577 0.000049672 2 8 -0.000048061 -0.000035538 -0.000023639 3 7 0.000064097 0.000071500 -0.000077176 4 6 0.000046362 0.000008351 -0.000017905 5 8 -0.000016073 0.000022945 0.000040968 6 6 -0.000050394 0.000063614 -0.000174841 7 1 0.000008845 0.000032973 -0.000017406 8 6 -0.000138311 0.000227173 0.000175397 9 1 0.000033697 -0.000097426 0.000012042 10 6 0.000009017 -0.000009657 -0.000008295 11 6 0.000008700 -0.000016559 0.000049546 12 6 0.000007444 -0.000006777 0.000005645 13 6 -0.000001959 0.000010042 0.000002010 14 6 0.000014676 -0.000020912 0.000015044 15 6 -0.000045677 -0.000039872 -0.000014212 16 1 0.000003873 -0.000009347 -0.000029397 17 1 -0.000006142 -0.000000007 -0.000004551 18 1 -0.000001843 0.000002589 -0.000000491 19 1 -0.000000493 -0.000003212 -0.000000576 20 1 0.000037787 0.000005708 -0.000011174 21 6 0.000110223 -0.000042640 -0.000035325 22 1 0.000004940 -0.000021566 0.000013384 23 6 -0.000045101 -0.000158223 0.000048707 24 1 0.000003796 0.000040882 0.000027422 25 8 -0.000038693 0.000046927 -0.000018366 26 6 0.000136676 -0.000329780 -0.000052374 27 6 -0.000065664 0.000181475 0.000064213 28 1 -0.000006399 0.000012055 -0.000005732 29 1 0.000009800 0.000008706 -0.000012587 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329780 RMS 0.000069206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168364 RMS 0.000032785 Search for a saddle point. Step number 13 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00629 0.00385 0.00777 0.01419 0.01527 Eigenvalues --- 0.01917 0.01985 0.02067 0.02165 0.02193 Eigenvalues --- 0.02207 0.02210 0.02214 0.02217 0.02219 Eigenvalues --- 0.02223 0.02247 0.03218 0.03456 0.03598 Eigenvalues --- 0.04146 0.04286 0.04470 0.04857 0.05426 Eigenvalues --- 0.06687 0.07091 0.07289 0.07600 0.08535 Eigenvalues --- 0.09004 0.09382 0.13195 0.14736 0.14883 Eigenvalues --- 0.15646 0.15804 0.15990 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16601 0.21262 0.22000 Eigenvalues --- 0.22002 0.23504 0.24900 0.24968 0.24991 Eigenvalues --- 0.25046 0.30389 0.31814 0.34215 0.34799 Eigenvalues --- 0.35587 0.35591 0.35601 0.35929 0.35979 Eigenvalues --- 0.35995 0.36010 0.36143 0.36166 0.36187 Eigenvalues --- 0.36214 0.38458 0.41083 0.41636 0.42183 Eigenvalues --- 0.42620 0.42705 0.42853 0.44807 0.46686 Eigenvalues --- 0.46922 0.47239 0.47446 0.49362 1.00308 Eigenvalues --- 1.00689 Eigenvectors required to have negative eigenvalues: R12 R10 D22 D28 D87 1 -0.45883 -0.42163 0.25647 -0.20540 0.19004 D16 D19 D15 D18 D17 1 0.18788 0.18646 0.17621 0.17389 0.16223 RFO step: Lambda0=2.181927950D-06 Lambda=-2.81241463D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00525009 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29824 -0.00002 0.00000 0.00000 0.00000 2.29824 R2 2.66626 0.00012 0.00000 0.00037 0.00037 2.66663 R3 2.80524 -0.00001 0.00000 0.00001 0.00001 2.80525 R4 2.66978 -0.00002 0.00000 0.00011 0.00011 2.66989 R5 2.67630 0.00002 0.00000 0.00008 0.00008 2.67639 R6 2.29725 -0.00004 0.00000 -0.00007 -0.00007 2.29718 R7 2.80578 0.00002 0.00000 -0.00023 -0.00022 2.80556 R8 2.04745 -0.00001 0.00000 -0.00008 -0.00008 2.04737 R9 2.66198 0.00015 0.00000 -0.00067 -0.00067 2.66132 R10 3.92443 -0.00017 0.00000 0.00486 0.00486 3.92929 R11 2.04756 0.00001 0.00000 0.00002 0.00002 2.04757 R12 3.89182 -0.00012 0.00000 0.00680 0.00680 3.89862 R13 2.64081 0.00006 0.00000 0.00029 0.00029 2.64111 R14 2.64237 -0.00004 0.00000 0.00002 0.00002 2.64239 R15 2.63479 0.00000 0.00000 0.00003 0.00003 2.63481 R16 2.04692 -0.00003 0.00000 -0.00018 -0.00018 2.04674 R17 2.63746 -0.00000 0.00000 -0.00003 -0.00003 2.63743 R18 2.05102 0.00000 0.00000 0.00001 0.00001 2.05103 R19 2.63832 -0.00001 0.00000 -0.00003 -0.00003 2.63829 R20 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R21 2.63323 0.00001 0.00000 0.00004 0.00004 2.63328 R22 2.05115 -0.00000 0.00000 -0.00000 -0.00000 2.05115 R23 2.04785 0.00002 0.00000 0.00003 0.00003 2.04787 R24 2.04410 0.00001 0.00000 0.00001 0.00001 2.04411 R25 2.68661 0.00006 0.00000 -0.00071 -0.00071 2.68590 R26 2.60653 -0.00002 0.00000 0.00030 0.00031 2.60684 R27 2.04507 0.00002 0.00000 -0.00001 -0.00001 2.04506 R28 2.60227 0.00006 0.00000 -0.00054 -0.00054 2.60172 R29 2.59808 0.00008 0.00000 -0.00008 -0.00008 2.59800 R30 2.68481 0.00007 0.00000 -0.00061 -0.00061 2.68420 R31 2.04504 0.00001 0.00000 -0.00001 -0.00001 2.04503 R32 2.04316 -0.00000 0.00000 -0.00001 -0.00001 2.04315 A1 2.18750 0.00005 0.00000 0.00041 0.00041 2.18790 A2 2.24068 -0.00006 0.00000 -0.00060 -0.00060 2.24009 A3 1.85441 0.00001 0.00000 0.00024 0.00024 1.85465 A4 1.93736 -0.00000 0.00000 -0.00043 -0.00043 1.93693 A5 2.17279 0.00009 0.00000 0.00073 0.00073 2.17352 A6 2.17270 -0.00009 0.00000 -0.00029 -0.00029 2.17240 A7 2.18316 -0.00003 0.00000 -0.00003 -0.00003 2.18313 A8 1.85465 0.00003 0.00000 0.00009 0.00009 1.85474 A9 2.24513 0.00000 0.00000 -0.00006 -0.00006 2.24508 A10 2.07773 -0.00000 0.00000 0.00060 0.00059 2.07832 A11 1.88420 -0.00002 0.00000 0.00031 0.00031 1.88451 A12 1.81515 -0.00000 0.00000 -0.00178 -0.00178 1.81337 A13 2.17830 0.00002 0.00000 0.00111 0.00110 2.17941 A14 1.66303 -0.00001 0.00000 -0.00197 -0.00196 1.66106 A15 1.74628 0.00001 0.00000 0.00020 0.00020 1.74648 A16 1.88637 -0.00001 0.00000 -0.00013 -0.00013 1.88624 A17 2.07807 -0.00001 0.00000 -0.00009 -0.00009 2.07797 A18 1.80051 0.00001 0.00000 -0.00010 -0.00010 1.80041 A19 2.17719 0.00000 0.00000 0.00064 0.00064 2.17783 A20 1.75668 -0.00000 0.00000 -0.00029 -0.00029 1.75639 A21 1.66373 0.00003 0.00000 -0.00033 -0.00033 1.66340 A22 2.09234 0.00010 0.00000 0.00050 0.00050 2.09284 A23 2.08706 -0.00009 0.00000 -0.00032 -0.00032 2.08674 A24 2.10378 -0.00001 0.00000 -0.00018 -0.00018 2.10360 A25 2.08332 0.00000 0.00000 0.00007 0.00007 2.08339 A26 2.09055 0.00002 0.00000 0.00021 0.00021 2.09076 A27 2.10928 -0.00002 0.00000 -0.00028 -0.00028 2.10900 A28 2.10329 -0.00001 0.00000 0.00005 0.00005 2.10333 A29 2.08351 0.00000 0.00000 -0.00008 -0.00008 2.08343 A30 2.09637 0.00000 0.00000 0.00003 0.00003 2.09640 A31 2.08914 -0.00000 0.00000 -0.00012 -0.00012 2.08902 A32 2.09725 0.00000 0.00000 0.00007 0.00007 2.09732 A33 2.09679 -0.00000 0.00000 0.00005 0.00005 2.09683 A34 2.10047 0.00001 0.00000 0.00016 0.00016 2.10064 A35 2.09724 0.00000 0.00000 0.00002 0.00002 2.09726 A36 2.08547 -0.00002 0.00000 -0.00019 -0.00019 2.08529 A37 2.08628 -0.00000 0.00000 0.00001 0.00001 2.08629 A38 2.09203 0.00000 0.00000 0.00013 0.00013 2.09216 A39 2.10465 -0.00000 0.00000 -0.00015 -0.00015 2.10450 A40 2.19309 -0.00002 0.00000 -0.00021 -0.00021 2.19288 A41 2.23312 0.00000 0.00000 0.00020 0.00020 2.23332 A42 1.84474 0.00002 0.00000 0.00017 0.00017 1.84491 A43 1.74541 0.00001 0.00000 -0.00227 -0.00227 1.74314 A44 1.85492 0.00001 0.00000 -0.00013 -0.00013 1.85479 A45 1.58840 -0.00001 0.00000 -0.00075 -0.00075 1.58765 A46 2.22825 -0.00001 0.00000 0.00077 0.00077 2.22902 A47 1.89249 -0.00002 0.00000 0.00043 0.00043 1.89291 A48 2.01315 0.00003 0.00000 0.00061 0.00061 2.01376 A49 1.79586 0.00000 0.00000 0.00090 0.00090 1.79676 A50 1.58657 -0.00000 0.00000 -0.00137 -0.00137 1.58520 A51 1.73413 0.00005 0.00000 0.00075 0.00075 1.73488 A52 1.85900 -0.00001 0.00000 -0.00105 -0.00105 1.85795 A53 1.89288 -0.00004 0.00000 -0.00015 -0.00015 1.89273 A54 2.01432 0.00002 0.00000 0.00036 0.00035 2.01468 A55 2.23156 -0.00000 0.00000 0.00063 0.00063 2.23218 A56 1.84752 0.00002 0.00000 0.00023 0.00023 1.84775 A57 2.23419 -0.00001 0.00000 -0.00023 -0.00023 2.23396 A58 2.19151 -0.00002 0.00000 -0.00011 -0.00011 2.19140 D1 3.05888 -0.00001 0.00000 -0.00039 -0.00039 3.05849 D2 -0.10960 -0.00000 0.00000 0.00007 0.00007 -0.10953 D3 -0.11718 0.00002 0.00000 0.00102 0.00102 -0.11616 D4 2.99752 0.00003 0.00000 0.00149 0.00149 2.99900 D5 -3.10674 0.00002 0.00000 0.00011 0.00011 -3.10663 D6 -0.48611 -0.00000 0.00000 0.00101 0.00101 -0.48510 D7 1.32602 0.00003 0.00000 0.00052 0.00052 1.32653 D8 0.07073 -0.00001 0.00000 -0.00138 -0.00138 0.06935 D9 2.69136 -0.00004 0.00000 -0.00049 -0.00049 2.69087 D10 -1.77970 -0.00001 0.00000 -0.00098 -0.00098 -1.78068 D11 -3.04749 -0.00001 0.00000 -0.00001 -0.00001 -3.04750 D12 0.11631 -0.00002 0.00000 -0.00028 -0.00029 0.11603 D13 0.12100 -0.00003 0.00000 -0.00050 -0.00050 0.12050 D14 -2.99839 -0.00003 0.00000 -0.00077 -0.00077 -2.99916 D15 0.77277 -0.00004 0.00000 -0.00632 -0.00632 0.76645 D16 -2.36589 -0.00006 0.00000 -0.00744 -0.00744 -2.37333 D17 -2.39928 -0.00002 0.00000 -0.00579 -0.00579 -2.40507 D18 0.74524 -0.00004 0.00000 -0.00691 -0.00691 0.73833 D19 -2.68677 -0.00000 0.00000 -0.00433 -0.00433 -2.69109 D20 -0.06814 0.00001 0.00000 -0.00066 -0.00066 -0.06879 D21 1.77600 0.00001 0.00000 -0.00105 -0.00105 1.77495 D22 0.47809 -0.00001 0.00000 -0.00461 -0.00461 0.47348 D23 3.09672 0.00000 0.00000 -0.00094 -0.00094 3.09578 D24 -1.34233 0.00000 0.00000 -0.00133 -0.00133 -1.34366 D25 -0.00154 0.00000 0.00000 0.00125 0.00125 -0.00029 D26 -2.58519 0.00004 0.00000 0.00058 0.00058 -2.58461 D27 1.87932 0.00000 0.00000 0.00098 0.00098 1.88030 D28 2.57935 0.00000 0.00000 0.00497 0.00497 2.58432 D29 -0.00431 0.00004 0.00000 0.00430 0.00430 -0.00001 D30 -1.82298 0.00000 0.00000 0.00471 0.00471 -1.81827 D31 -1.89358 0.00001 0.00000 0.00302 0.00302 -1.89056 D32 1.80595 0.00004 0.00000 0.00235 0.00235 1.80830 D33 -0.01272 0.00001 0.00000 0.00276 0.00276 -0.00996 D34 -2.58064 0.00001 0.00000 -0.00252 -0.00251 -2.58315 D35 -0.68046 -0.00002 0.00000 -0.00286 -0.00286 -0.68332 D36 1.66239 -0.00000 0.00000 -0.00225 -0.00225 1.66014 D37 1.57838 0.00002 0.00000 -0.00199 -0.00199 1.57639 D38 -2.80463 -0.00002 0.00000 -0.00234 -0.00234 -2.80697 D39 -0.46178 0.00001 0.00000 -0.00173 -0.00173 -0.46351 D40 -0.63417 -0.00000 0.00000 -0.00263 -0.00263 -0.63680 D41 1.26601 -0.00004 0.00000 -0.00298 -0.00298 1.26303 D42 -2.67432 -0.00002 0.00000 -0.00236 -0.00236 -2.67669 D43 0.70609 0.00000 0.00000 -0.00325 -0.00325 0.70284 D44 -1.63727 0.00001 0.00000 -0.00276 -0.00276 -1.64003 D45 2.60706 -0.00002 0.00000 -0.00314 -0.00314 2.60392 D46 -1.24188 0.00002 0.00000 -0.00299 -0.00299 -1.24487 D47 2.69794 0.00002 0.00000 -0.00250 -0.00250 2.69544 D48 0.65909 -0.00001 0.00000 -0.00287 -0.00287 0.65621 D49 2.82708 0.00000 0.00000 -0.00348 -0.00348 2.82360 D50 0.48372 0.00001 0.00000 -0.00299 -0.00299 0.48073 D51 -1.55514 -0.00002 0.00000 -0.00337 -0.00337 -1.55850 D52 -3.12742 -0.00000 0.00000 -0.00023 -0.00023 -3.12766 D53 0.00470 -0.00000 0.00000 0.00003 0.00003 0.00473 D54 0.01121 0.00001 0.00000 0.00090 0.00090 0.01211 D55 -3.13985 0.00002 0.00000 0.00116 0.00116 -3.13869 D56 3.13853 0.00001 0.00000 0.00025 0.00025 3.13878 D57 -0.02608 -0.00000 0.00000 -0.00050 -0.00050 -0.02657 D58 -0.00011 -0.00001 0.00000 -0.00088 -0.00088 -0.00099 D59 3.11847 -0.00002 0.00000 -0.00163 -0.00163 3.11684 D60 -0.01240 -0.00000 0.00000 -0.00018 -0.00018 -0.01258 D61 3.13619 -0.00000 0.00000 -0.00010 -0.00010 3.13610 D62 3.13877 -0.00001 0.00000 -0.00045 -0.00045 3.13832 D63 0.00417 -0.00000 0.00000 -0.00036 -0.00036 0.00381 D64 0.00250 -0.00001 0.00000 -0.00055 -0.00055 0.00195 D65 -3.13487 0.00000 0.00000 -0.00006 -0.00006 -3.13492 D66 3.13704 -0.00001 0.00000 -0.00064 -0.00064 3.13640 D67 -0.00032 -0.00000 0.00000 -0.00014 -0.00014 -0.00047 D68 0.00878 0.00001 0.00000 0.00057 0.00057 0.00935 D69 -3.13497 0.00001 0.00000 0.00064 0.00064 -3.13432 D70 -3.13704 0.00000 0.00000 0.00008 0.00008 -3.13697 D71 0.00240 0.00000 0.00000 0.00015 0.00015 0.00255 D72 -0.00994 0.00000 0.00000 0.00014 0.00014 -0.00980 D73 -3.12835 0.00001 0.00000 0.00089 0.00089 -3.12746 D74 3.13379 0.00000 0.00000 0.00007 0.00007 3.13386 D75 0.01539 0.00001 0.00000 0.00081 0.00081 0.01620 D76 -1.65150 -0.00001 0.00000 0.00070 0.00070 -1.65080 D77 0.43805 0.00001 0.00000 -0.00124 -0.00124 0.43681 D78 2.98319 0.00001 0.00000 0.00221 0.00221 2.98539 D79 1.33330 0.00002 0.00000 0.00173 0.00173 1.33503 D80 -2.86034 0.00003 0.00000 -0.00021 -0.00021 -2.86055 D81 -0.31520 0.00003 0.00000 0.00324 0.00324 -0.31197 D82 2.98079 -0.00003 0.00000 -0.00091 -0.00091 2.97988 D83 -0.01471 0.00001 0.00000 -0.00009 -0.00009 -0.01481 D84 0.00080 -0.00005 0.00000 -0.00192 -0.00193 -0.00112 D85 -2.99470 -0.00002 0.00000 -0.00110 -0.00110 -2.99580 D86 -1.26218 0.00000 0.00000 -0.00043 -0.00043 -1.26261 D87 0.49878 0.00001 0.00000 -0.00305 -0.00305 0.49573 D88 3.12601 -0.00001 0.00000 -0.00002 -0.00002 3.12599 D89 1.25026 0.00001 0.00000 0.00222 0.00222 1.25248 D90 -0.49818 -0.00004 0.00000 0.00191 0.00191 -0.49627 D91 -3.13407 0.00001 0.00000 0.00041 0.00041 -3.13366 D92 -1.32831 0.00005 0.00000 0.00118 0.00118 -1.32714 D93 1.67181 0.00002 0.00000 0.00036 0.00037 1.67218 D94 0.31439 0.00006 0.00000 -0.00007 -0.00007 0.31433 D95 -2.96866 0.00002 0.00000 -0.00088 -0.00088 -2.96954 D96 2.86859 0.00001 0.00000 0.00153 0.00153 2.87012 D97 -0.41447 -0.00002 0.00000 0.00072 0.00072 -0.41375 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.020105 0.001800 NO RMS Displacement 0.005251 0.001200 NO Predicted change in Energy=-3.148641D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065068 -0.058615 -0.020894 2 8 0 -0.058093 -0.050495 1.195237 3 7 0 1.081068 -0.067867 -0.844023 4 6 0 0.724653 -0.185329 -2.206118 5 8 0 1.509890 -0.311908 -3.125414 6 6 0 -0.756050 -0.090729 -2.258234 7 1 0 -1.284756 -0.555995 -3.081518 8 6 0 -1.233438 -0.013823 -0.935539 9 1 0 -2.182521 -0.412022 -0.596841 10 6 0 2.410118 0.058502 -0.371252 11 6 0 2.818091 -0.653645 0.759998 12 6 0 4.124275 -0.507932 1.225484 13 6 0 5.023672 0.328345 0.562447 14 6 0 4.610432 1.025680 -0.574267 15 6 0 3.303875 0.899150 -1.041875 16 1 0 2.982967 1.428553 -1.931329 17 1 0 5.305488 1.672889 -1.099775 18 1 0 6.040830 0.432831 0.926025 19 1 0 4.439627 -1.057003 2.107004 20 1 0 2.116676 -1.303523 1.268682 21 6 0 -0.542708 2.593531 -0.853779 22 1 0 0.005301 2.904688 0.025389 23 6 0 -1.816731 1.963454 -0.855690 24 1 0 -2.585530 2.022367 -0.096328 25 8 0 -2.272435 1.905641 -2.153571 26 6 0 -1.110119 1.859538 -2.886363 27 6 0 -0.091364 2.527206 -2.155645 28 1 0 0.887573 2.785974 -2.534716 29 1 0 -1.238991 1.817122 -3.960008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216178 0.000000 3 N 1.411118 2.335930 0.000000 4 C 2.326997 3.492862 1.412845 0.000000 5 O 3.490371 4.603795 2.334136 1.215617 0.000000 6 C 2.341831 3.523523 2.318516 1.484637 2.436268 7 H 3.332032 4.477818 3.292685 2.222935 2.805628 8 C 1.484476 2.433718 2.316945 2.340492 3.522819 9 H 2.222659 2.802755 3.290980 3.330588 4.476337 10 C 2.502601 2.925377 1.416282 2.503393 2.921134 11 C 3.045728 2.970801 2.435830 3.660552 4.113952 12 C 4.393852 4.207418 3.706430 4.841218 5.079739 13 C 5.136663 5.135005 4.204672 5.139103 5.133898 14 C 4.831379 5.107291 3.704730 4.385061 4.232122 15 C 3.648218 4.148412 2.432106 3.030502 3.004360 16 H 3.892550 4.605545 2.653060 2.789284 2.573907 17 H 5.744995 6.083184 4.576173 5.065670 4.738058 18 H 6.198401 6.123965 5.289897 6.201143 6.123579 19 H 5.081044 4.698283 4.578959 5.758808 6.042907 20 H 2.823616 2.510994 2.657602 3.906702 4.545279 21 C 2.820588 3.379969 3.117657 3.340223 4.220789 22 H 2.964500 3.178942 3.278602 3.878827 4.747403 23 C 2.802493 3.369732 3.538875 3.591595 4.625508 24 H 3.269389 3.514659 4.286264 4.503603 5.603272 25 O 3.644047 4.465903 4.105560 3.654785 4.490877 26 C 3.603104 4.627574 3.561930 2.830301 3.411271 27 C 3.353256 4.227772 3.135180 2.833069 3.400740 28 H 3.913888 4.780418 3.322694 2.993854 3.214510 29 H 4.518086 5.608838 4.318011 3.307845 3.575704 6 7 8 9 10 6 C 0.000000 7 H 1.083420 0.000000 8 C 1.408309 2.214003 0.000000 9 H 2.213204 2.645813 1.083530 0.000000 10 C 3.688847 4.623336 3.687703 4.622187 0.000000 11 C 4.711802 5.621399 4.438367 5.187052 1.397613 12 C 6.010650 6.914491 5.798211 6.565496 2.410134 13 C 6.444924 7.338719 6.443017 7.336301 2.788418 14 C 5.734217 6.598579 5.946587 6.943465 2.412059 15 C 4.352284 5.228109 4.629475 5.658424 1.398293 16 H 4.049115 4.845082 4.566193 5.643654 2.153842 17 H 6.418303 7.233708 6.754963 7.789099 3.394136 18 H 7.524041 8.408471 7.521961 8.405736 3.873644 19 H 6.854491 7.742114 6.521423 7.181895 3.391904 20 H 4.707712 5.572501 4.212503 4.770539 2.151884 21 C 3.036982 3.928482 2.698534 3.433417 3.921529 22 H 3.842799 4.826328 3.312939 4.021728 3.747165 23 C 2.704041 3.403664 2.063063 2.417372 4.661520 24 H 3.533554 4.153471 2.584278 2.517772 5.374834 25 O 2.509157 2.810026 2.499491 2.793395 5.339933 26 C 2.079292 2.429688 2.707472 3.398815 4.686319 27 C 2.702945 3.433300 3.041351 3.929614 3.941569 28 H 3.324659 4.023278 3.859394 4.838183 3.799714 29 H 2.601762 2.530914 3.535506 4.143697 5.411830 11 12 13 14 15 11 C 0.000000 12 C 1.394283 0.000000 13 C 2.422379 1.395669 0.000000 14 C 2.795154 2.414005 1.396125 0.000000 15 C 2.427736 2.791747 2.420200 1.393470 0.000000 16 H 3.406754 3.875310 3.404975 2.156981 1.083688 17 H 3.880549 3.399717 2.156433 1.085422 2.146737 18 H 3.405003 2.155898 1.085226 2.156012 3.403088 19 H 2.146276 1.085359 2.155447 3.399406 3.877100 20 H 1.083090 2.159927 3.407695 3.878204 3.405860 21 C 4.944027 5.976884 6.174250 5.393620 4.207435 22 H 4.594907 5.481984 5.666571 5.009740 4.005225 23 C 5.562483 6.762734 7.174664 6.501311 5.233355 24 H 6.090439 7.291850 7.823276 7.280363 6.069659 25 O 6.399397 7.626351 7.943412 7.116346 5.774437 26 C 5.919702 7.064778 7.201545 6.226220 4.879327 27 C 5.204202 6.198041 6.195693 5.182878 3.926665 28 H 5.139360 5.955264 5.721860 4.560886 3.409868 29 H 6.696496 7.814078 7.867020 6.804805 5.476842 16 17 18 19 20 16 H 0.000000 17 H 2.478968 0.000000 18 H 4.301914 2.486431 0.000000 19 H 4.960643 4.299472 2.485592 0.000000 20 H 4.295901 4.963581 4.304802 2.481866 0.000000 21 C 3.866351 5.925326 7.153972 6.849548 5.173412 22 H 3.856710 5.556555 6.583984 6.300109 4.869571 23 C 4.947748 7.132321 8.201133 7.552663 5.536946 24 H 5.893047 7.962236 8.830964 7.980603 5.919082 25 O 5.281690 7.654382 8.986849 8.484193 6.424549 26 C 4.225067 6.662338 8.228358 8.014962 6.138531 27 C 3.272440 5.565135 7.175438 7.179597 5.592489 28 H 2.568530 4.776608 6.638530 6.995079 5.718437 29 H 4.700154 7.143664 8.876113 8.792948 6.952562 21 22 23 24 25 21 C 0.000000 22 H 1.081697 0.000000 23 C 1.421314 2.232044 0.000000 24 H 2.252350 2.739655 1.082198 0.000000 25 O 2.270376 3.306666 1.376773 2.084203 0.000000 26 C 2.234301 3.288586 2.152611 3.160324 1.374804 27 C 1.379480 2.215569 2.232620 3.273609 2.267910 28 H 2.215466 2.710468 3.287694 4.311760 3.302409 29 H 3.276626 4.314447 3.161011 4.096745 2.083040 26 27 28 29 26 C 0.000000 27 C 1.420419 0.000000 28 H 2.229958 1.081191 0.000000 29 H 1.082183 2.253218 2.737225 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439461 1.417639 -0.373478 2 8 0 0.001827 2.449090 0.099464 3 7 0 -0.308208 0.243292 -0.604026 4 6 0 0.473238 -0.732920 -1.261661 5 8 0 0.060214 -1.802280 -1.666141 6 6 0 1.855285 -0.193167 -1.314179 7 1 0 2.521842 -0.528006 -2.099917 8 6 0 1.834323 1.108222 -0.776330 9 1 0 2.483252 1.917217 -1.090105 10 6 0 -1.652371 0.054920 -0.199552 11 6 0 -2.587055 1.076462 -0.389658 12 6 0 -3.903498 0.885219 0.027989 13 6 0 -4.292214 -0.318876 0.617012 14 6 0 -3.354180 -1.338187 0.790968 15 6 0 -2.032279 -1.154692 0.390137 16 1 0 -1.304197 -1.948133 0.511497 17 1 0 -3.649697 -2.280190 1.242012 18 1 0 -5.319795 -0.464016 0.934391 19 1 0 -4.628192 1.680447 -0.114957 20 1 0 -2.280388 2.007605 -0.850103 21 6 0 1.772355 0.063108 1.710834 22 1 0 1.033340 0.486546 2.377637 23 6 0 2.784344 0.790144 1.027143 24 1 0 3.224042 1.737814 1.309525 25 8 0 3.646474 -0.109078 0.440938 26 6 0 2.843583 -1.201407 0.212311 27 6 0 1.811909 -1.213079 1.188581 28 1 0 1.118583 -2.024589 1.360988 29 1 0 3.333139 -2.049907 -0.247584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9492846 0.3203309 0.2959012 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.2670543927 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.21D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.72D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001504 -0.000070 0.000292 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= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 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. SCF Done: E(RHF) = -815.731546364 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.16656682D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20468834227 words. Actual scratch disk usage= 16204583859 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1389607922D+00 E2= -0.3922248609D+00 alpha-beta T2 = 0.6889453642D+00 E2= -0.2083054294D+01 beta-beta T2 = 0.1389607922D+00 E2= -0.3922248609D+00 ANorm= 0.1402450337D+01 E2 = -0.2867504016D+01 EUMP2 = -0.81859905037974D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=6.68D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.17D-04 Max=1.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.84D-04 Max=1.18D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-04 Max=7.06D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.66D-05 Max=2.38D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.75D-05 Max=1.00D-03 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.74D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.56D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.00D-07 Max=1.10D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-07 Max=3.99D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.71D-08 Max=1.83D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-08 Max=5.62D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=3.23D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.12D-09 Max=5.55D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.04D-09 Max=2.59D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.53D-10 Max=9.68D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.45D-10 Max=5.69D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.95D-11 Max=1.24D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.98D-11 Max=6.37D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000029407 -0.000084024 0.000012967 2 8 0.000016688 0.000015337 -0.000009887 3 7 0.000022336 0.000079966 0.000051443 4 6 -0.000014861 0.000038486 0.000023632 5 8 -0.000012692 -0.000016542 -0.000043746 6 6 -0.000022722 -0.000044217 0.000051434 7 1 0.000001201 -0.000009838 0.000003506 8 6 0.000019772 -0.000049822 -0.000079073 9 1 0.000003980 0.000012139 -0.000001424 10 6 -0.000028801 -0.000065416 -0.000018151 11 6 0.000008095 0.000017856 0.000003694 12 6 -0.000009207 0.000003976 -0.000003230 13 6 0.000003302 0.000000949 -0.000020904 14 6 -0.000004125 -0.000000792 0.000014385 15 6 0.000018388 0.000028121 -0.000019159 16 1 0.000009750 0.000004434 0.000026024 17 1 -0.000000538 0.000002203 -0.000000413 18 1 -0.000000887 0.000001990 -0.000000108 19 1 -0.000005469 -0.000001307 -0.000001409 20 1 -0.000008551 0.000001405 0.000009880 21 6 -0.000035137 0.000040266 -0.000006116 22 1 -0.000003881 0.000016248 -0.000010139 23 6 0.000052873 0.000017899 -0.000029936 24 1 0.000002869 -0.000004182 -0.000004603 25 8 -0.000094223 -0.000026726 0.000026431 26 6 0.000035285 0.000066161 0.000031713 27 6 0.000069569 -0.000041476 -0.000022290 28 1 0.000020143 -0.000008324 0.000010445 29 1 -0.000013749 0.000005229 0.000005032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094223 RMS 0.000030064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065002 RMS 0.000015163 Search for a saddle point. Step number 14 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00857 0.00444 0.00833 0.01401 0.01465 Eigenvalues --- 0.01916 0.02007 0.02069 0.02163 0.02193 Eigenvalues --- 0.02208 0.02210 0.02212 0.02217 0.02219 Eigenvalues --- 0.02222 0.02241 0.03230 0.03449 0.03620 Eigenvalues --- 0.04146 0.04267 0.04464 0.04702 0.05407 Eigenvalues --- 0.06689 0.07071 0.07252 0.07604 0.08533 Eigenvalues --- 0.09058 0.09382 0.13216 0.14669 0.14880 Eigenvalues --- 0.15647 0.15802 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16608 0.21258 0.21999 Eigenvalues --- 0.22001 0.23502 0.24903 0.24971 0.24992 Eigenvalues --- 0.25080 0.30388 0.31813 0.34216 0.34800 Eigenvalues --- 0.35587 0.35591 0.35601 0.35930 0.35979 Eigenvalues --- 0.35994 0.36010 0.36143 0.36166 0.36188 Eigenvalues --- 0.36215 0.38458 0.41084 0.41633 0.42172 Eigenvalues --- 0.42618 0.42706 0.42801 0.44803 0.46688 Eigenvalues --- 0.46923 0.47239 0.47448 0.49362 1.00306 Eigenvalues --- 1.00687 Eigenvectors required to have negative eigenvalues: R12 R10 D22 D28 D19 1 -0.46646 -0.41818 0.26573 -0.21346 0.20065 D87 D90 D30 D15 D16 1 0.18656 -0.16849 -0.16604 0.16487 0.16111 RFO step: Lambda0=1.040549109D-07 Lambda=-4.87892891D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114216 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29824 -0.00001 0.00000 -0.00000 -0.00000 2.29824 R2 2.66663 -0.00001 0.00000 -0.00005 -0.00005 2.66657 R3 2.80525 -0.00000 0.00000 -0.00002 -0.00002 2.80523 R4 2.66989 0.00003 0.00000 0.00002 0.00002 2.66991 R5 2.67639 -0.00002 0.00000 -0.00005 -0.00005 2.67633 R6 2.29718 0.00003 0.00000 0.00003 0.00003 2.29722 R7 2.80556 -0.00002 0.00000 0.00000 0.00000 2.80556 R8 2.04737 0.00000 0.00000 0.00001 0.00001 2.04738 R9 2.66132 -0.00007 0.00000 0.00011 0.00011 2.66143 R10 3.92929 0.00002 0.00000 -0.00131 -0.00131 3.92798 R11 2.04757 -0.00001 0.00000 -0.00002 -0.00002 2.04756 R12 3.89862 0.00004 0.00000 -0.00137 -0.00137 3.89725 R13 2.64111 -0.00001 0.00000 -0.00005 -0.00005 2.64106 R14 2.64239 0.00003 0.00000 0.00004 0.00004 2.64243 R15 2.63481 -0.00001 0.00000 -0.00002 -0.00002 2.63479 R16 2.04674 0.00001 0.00000 0.00004 0.00004 2.04678 R17 2.63743 0.00001 0.00000 0.00001 0.00001 2.63744 R18 2.05103 -0.00000 0.00000 -0.00001 -0.00001 2.05102 R19 2.63829 -0.00002 0.00000 -0.00003 -0.00003 2.63826 R20 2.05078 -0.00000 0.00000 -0.00000 -0.00000 2.05078 R21 2.63328 -0.00001 0.00000 -0.00002 -0.00002 2.63326 R22 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R23 2.04787 -0.00002 0.00000 -0.00005 -0.00005 2.04783 R24 2.04411 -0.00001 0.00000 -0.00001 -0.00001 2.04410 R25 2.68590 0.00001 0.00000 0.00020 0.00020 2.68609 R26 2.60684 0.00000 0.00000 -0.00008 -0.00008 2.60676 R27 2.04506 -0.00001 0.00000 0.00000 0.00000 2.04506 R28 2.60172 -0.00002 0.00000 0.00011 0.00011 2.60184 R29 2.59800 0.00004 0.00000 0.00013 0.00013 2.59814 R30 2.68420 0.00001 0.00000 0.00019 0.00019 2.68439 R31 2.04503 -0.00000 0.00000 0.00000 0.00000 2.04503 R32 2.04315 0.00001 0.00000 0.00003 0.00003 2.04318 A1 2.18790 -0.00002 0.00000 -0.00011 -0.00011 2.18780 A2 2.24009 0.00002 0.00000 0.00015 0.00015 2.24023 A3 1.85465 -0.00000 0.00000 -0.00006 -0.00006 1.85459 A4 1.93693 -0.00002 0.00000 0.00002 0.00002 1.93696 A5 2.17352 -0.00001 0.00000 -0.00010 -0.00010 2.17342 A6 2.17240 0.00003 0.00000 0.00009 0.00009 2.17249 A7 2.18313 0.00004 0.00000 0.00011 0.00011 2.18324 A8 1.85474 -0.00000 0.00000 -0.00000 -0.00000 1.85474 A9 2.24508 -0.00004 0.00000 -0.00011 -0.00011 2.24496 A10 2.07832 0.00001 0.00000 -0.00001 -0.00001 2.07831 A11 1.88451 0.00001 0.00000 -0.00007 -0.00007 1.88444 A12 1.81337 -0.00004 0.00000 -0.00010 -0.00010 1.81327 A13 2.17941 -0.00001 0.00000 -0.00016 -0.00016 2.17925 A14 1.66106 0.00001 0.00000 0.00048 0.00048 1.66154 A15 1.74648 0.00002 0.00000 0.00000 0.00000 1.74648 A16 1.88624 0.00001 0.00000 0.00004 0.00004 1.88628 A17 2.07797 -0.00001 0.00000 -0.00003 -0.00003 2.07794 A18 1.80041 -0.00001 0.00000 -0.00011 -0.00011 1.80029 A19 2.17783 -0.00000 0.00000 -0.00014 -0.00014 2.17770 A20 1.75639 -0.00001 0.00000 -0.00001 -0.00001 1.75638 A21 1.66340 0.00002 0.00000 0.00032 0.00032 1.66372 A22 2.09284 -0.00001 0.00000 -0.00005 -0.00005 2.09279 A23 2.08674 0.00002 0.00000 0.00004 0.00004 2.08678 A24 2.10360 -0.00001 0.00000 0.00001 0.00001 2.10361 A25 2.08339 0.00000 0.00000 -0.00001 -0.00001 2.08338 A26 2.09076 -0.00000 0.00000 -0.00003 -0.00003 2.09073 A27 2.10900 -0.00000 0.00000 0.00004 0.00004 2.10904 A28 2.10333 0.00001 0.00000 0.00000 0.00000 2.10334 A29 2.08343 -0.00001 0.00000 -0.00002 -0.00002 2.08341 A30 2.09640 0.00000 0.00000 0.00001 0.00001 2.09641 A31 2.08902 0.00000 0.00000 0.00002 0.00002 2.08904 A32 2.09732 0.00000 0.00000 -0.00000 -0.00000 2.09732 A33 2.09683 -0.00000 0.00000 -0.00001 -0.00001 2.09682 A34 2.10064 0.00000 0.00000 -0.00002 -0.00002 2.10061 A35 2.09726 0.00000 0.00000 0.00000 0.00000 2.09726 A36 2.08529 -0.00000 0.00000 0.00002 0.00002 2.08531 A37 2.08629 0.00000 0.00000 0.00001 0.00001 2.08629 A38 2.09216 0.00001 0.00000 0.00001 0.00001 2.09217 A39 2.10450 -0.00001 0.00000 -0.00002 -0.00002 2.10448 A40 2.19288 0.00000 0.00000 0.00005 0.00005 2.19293 A41 2.23332 -0.00001 0.00000 -0.00010 -0.00010 2.23323 A42 1.84491 0.00001 0.00000 -0.00000 -0.00000 1.84491 A43 1.74314 0.00000 0.00000 0.00064 0.00064 1.74378 A44 1.85479 0.00000 0.00000 0.00007 0.00007 1.85486 A45 1.58765 0.00000 0.00000 0.00014 0.00014 1.58779 A46 2.22902 -0.00000 0.00000 -0.00024 -0.00024 2.22878 A47 1.89291 0.00002 0.00000 -0.00006 -0.00006 1.89285 A48 2.01376 -0.00002 0.00000 -0.00019 -0.00019 2.01357 A49 1.79676 -0.00003 0.00000 -0.00034 -0.00034 1.79642 A50 1.58520 -0.00001 0.00000 0.00034 0.00034 1.58554 A51 1.73488 -0.00000 0.00000 -0.00015 -0.00015 1.73473 A52 1.85795 0.00000 0.00000 0.00022 0.00022 1.85817 A53 1.89273 0.00003 0.00000 0.00016 0.00016 1.89289 A54 2.01468 -0.00002 0.00000 -0.00017 -0.00017 2.01450 A55 2.23218 -0.00001 0.00000 -0.00019 -0.00019 2.23200 A56 1.84775 -0.00003 0.00000 -0.00014 -0.00014 1.84761 A57 2.23396 0.00000 0.00000 0.00004 0.00004 2.23400 A58 2.19140 0.00003 0.00000 0.00014 0.00014 2.19154 D1 3.05849 0.00001 0.00000 0.00000 0.00000 3.05849 D2 -0.10953 0.00002 0.00000 0.00032 0.00032 -0.10921 D3 -0.11616 -0.00002 0.00000 -0.00077 -0.00077 -0.11693 D4 2.99900 -0.00001 0.00000 -0.00045 -0.00045 2.99855 D5 -3.10663 -0.00001 0.00000 0.00003 0.00003 -3.10660 D6 -0.48510 -0.00000 0.00000 -0.00023 -0.00023 -0.48533 D7 1.32653 0.00001 0.00000 0.00007 0.00007 1.32660 D8 0.06935 0.00002 0.00000 0.00084 0.00084 0.07019 D9 2.69087 0.00003 0.00000 0.00058 0.00058 2.69145 D10 -1.78068 0.00004 0.00000 0.00088 0.00088 -1.77980 D11 -3.04750 0.00001 0.00000 0.00052 0.00052 -3.04698 D12 0.11603 0.00001 0.00000 0.00042 0.00042 0.11644 D13 0.12050 0.00001 0.00000 0.00020 0.00020 0.12070 D14 -2.99916 0.00000 0.00000 0.00010 0.00010 -2.99906 D15 0.76645 -0.00000 0.00000 0.00035 0.00035 0.76681 D16 -2.37333 0.00001 0.00000 0.00103 0.00103 -2.37230 D17 -2.40507 0.00000 0.00000 0.00072 0.00072 -2.40436 D18 0.73833 0.00002 0.00000 0.00140 0.00140 0.73972 D19 -2.69109 -0.00001 0.00000 0.00059 0.00059 -2.69050 D20 -0.06879 0.00000 0.00000 0.00014 0.00014 -0.06865 D21 1.77495 0.00000 0.00000 0.00008 0.00008 1.77503 D22 0.47348 -0.00001 0.00000 0.00048 0.00048 0.47396 D23 3.09578 -0.00000 0.00000 0.00003 0.00003 3.09581 D24 -1.34366 0.00000 0.00000 -0.00003 -0.00003 -1.34370 D25 -0.00029 -0.00001 0.00000 -0.00060 -0.00060 -0.00089 D26 -2.58461 -0.00002 0.00000 -0.00037 -0.00037 -2.58498 D27 1.88030 -0.00003 0.00000 -0.00072 -0.00072 1.87959 D28 2.58432 -0.00000 0.00000 -0.00103 -0.00103 2.58329 D29 -0.00001 -0.00000 0.00000 -0.00080 -0.00080 -0.00080 D30 -1.81827 -0.00002 0.00000 -0.00115 -0.00115 -1.81942 D31 -1.89056 0.00002 0.00000 -0.00047 -0.00047 -1.89103 D32 1.80830 0.00002 0.00000 -0.00024 -0.00024 1.80807 D33 -0.00996 0.00001 0.00000 -0.00059 -0.00059 -0.01055 D34 -2.58315 -0.00002 0.00000 0.00061 0.00061 -2.58254 D35 -0.68332 0.00001 0.00000 0.00082 0.00082 -0.68250 D36 1.66014 0.00000 0.00000 0.00063 0.00063 1.66078 D37 1.57639 -0.00002 0.00000 0.00048 0.00048 1.57686 D38 -2.80697 0.00001 0.00000 0.00069 0.00069 -2.80628 D39 -0.46351 0.00000 0.00000 0.00050 0.00050 -0.46300 D40 -0.63680 -0.00001 0.00000 0.00050 0.00050 -0.63629 D41 1.26303 0.00001 0.00000 0.00072 0.00072 1.26375 D42 -2.67669 0.00000 0.00000 0.00053 0.00053 -2.67616 D43 0.70284 0.00000 0.00000 0.00069 0.00069 0.70353 D44 -1.64003 0.00000 0.00000 0.00057 0.00057 -1.63947 D45 2.60392 0.00002 0.00000 0.00071 0.00071 2.60463 D46 -1.24487 -0.00000 0.00000 0.00069 0.00069 -1.24418 D47 2.69544 -0.00000 0.00000 0.00056 0.00056 2.69601 D48 0.65621 0.00002 0.00000 0.00070 0.00070 0.65692 D49 2.82360 -0.00000 0.00000 0.00074 0.00074 2.82433 D50 0.48073 -0.00000 0.00000 0.00061 0.00061 0.48134 D51 -1.55850 0.00002 0.00000 0.00075 0.00075 -1.55775 D52 -3.12766 0.00000 0.00000 0.00025 0.00025 -3.12741 D53 0.00473 0.00000 0.00000 0.00019 0.00019 0.00492 D54 0.01211 -0.00001 0.00000 -0.00044 -0.00044 0.01167 D55 -3.13869 -0.00001 0.00000 -0.00049 -0.00049 -3.13918 D56 3.13878 -0.00001 0.00000 -0.00031 -0.00031 3.13847 D57 -0.02657 -0.00000 0.00000 -0.00005 -0.00005 -0.02663 D58 -0.00099 0.00001 0.00000 0.00037 0.00037 -0.00062 D59 3.11684 0.00002 0.00000 0.00063 0.00063 3.11747 D60 -0.01258 0.00000 0.00000 0.00015 0.00015 -0.01243 D61 3.13610 0.00000 0.00000 0.00009 0.00009 3.13619 D62 3.13832 0.00000 0.00000 0.00020 0.00020 3.13852 D63 0.00381 0.00000 0.00000 0.00015 0.00015 0.00396 D64 0.00195 0.00000 0.00000 0.00021 0.00021 0.00215 D65 -3.13492 -0.00000 0.00000 -0.00007 -0.00007 -3.13499 D66 3.13640 0.00001 0.00000 0.00026 0.00026 3.13666 D67 -0.00047 -0.00000 0.00000 -0.00002 -0.00002 -0.00048 D68 0.00935 -0.00001 0.00000 -0.00028 -0.00028 0.00907 D69 -3.13432 -0.00001 0.00000 -0.00030 -0.00030 -3.13462 D70 -3.13697 0.00000 0.00000 0.00000 0.00000 -3.13697 D71 0.00255 -0.00000 0.00000 -0.00002 -0.00002 0.00252 D72 -0.00980 0.00000 0.00000 -0.00001 -0.00001 -0.00981 D73 -3.12746 -0.00001 0.00000 -0.00027 -0.00027 -3.12773 D74 3.13386 0.00000 0.00000 0.00001 0.00001 3.13387 D75 0.01620 -0.00001 0.00000 -0.00025 -0.00025 0.01595 D76 -1.65080 -0.00000 0.00000 -0.00030 -0.00030 -1.65109 D77 0.43681 -0.00000 0.00000 0.00028 0.00028 0.43709 D78 2.98539 -0.00001 0.00000 -0.00066 -0.00066 2.98474 D79 1.33503 -0.00002 0.00000 -0.00067 -0.00067 1.33436 D80 -2.86055 -0.00002 0.00000 -0.00009 -0.00009 -2.86064 D81 -0.31197 -0.00003 0.00000 -0.00103 -0.00103 -0.31300 D82 2.97988 0.00001 0.00000 0.00036 0.00036 2.98023 D83 -0.01481 -0.00000 0.00000 0.00007 0.00007 -0.01474 D84 -0.00112 0.00003 0.00000 0.00072 0.00072 -0.00040 D85 -2.99580 0.00001 0.00000 0.00044 0.00044 -2.99537 D86 -1.26261 -0.00001 0.00000 0.00010 0.00010 -1.26251 D87 0.49573 0.00000 0.00000 0.00081 0.00081 0.49654 D88 3.12599 -0.00001 0.00000 -0.00002 -0.00002 3.12597 D89 1.25248 0.00000 0.00000 -0.00042 -0.00042 1.25206 D90 -0.49627 0.00001 0.00000 -0.00039 -0.00039 -0.49666 D91 -3.13366 -0.00000 0.00000 -0.00002 -0.00002 -3.13369 D92 -1.32714 -0.00002 0.00000 -0.00053 -0.00053 -1.32767 D93 1.67218 -0.00001 0.00000 -0.00027 -0.00027 1.67191 D94 0.31433 -0.00002 0.00000 -0.00018 -0.00018 0.31414 D95 -2.96954 -0.00001 0.00000 0.00008 0.00008 -2.96946 D96 2.87012 -0.00001 0.00000 -0.00059 -0.00059 2.86953 D97 -0.41375 0.00000 0.00000 -0.00032 -0.00032 -0.41407 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004518 0.001800 NO RMS Displacement 0.001142 0.001200 YES Predicted change in Energy=-1.919181D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065232 -0.059095 -0.020843 2 8 0 -0.057920 -0.050997 1.195284 3 7 0 1.080745 -0.067990 -0.844150 4 6 0 0.724160 -0.185529 -2.206203 5 8 0 1.509180 -0.312372 -3.125671 6 6 0 -0.756539 -0.090778 -2.258157 7 1 0 -1.285422 -0.556539 -3.081056 8 6 0 -1.233679 -0.013530 -0.935332 9 1 0 -2.182903 -0.411310 -0.596569 10 6 0 2.409785 0.058396 -0.371439 11 6 0 2.817960 -0.654374 0.759314 12 6 0 4.124045 -0.508456 1.224979 13 6 0 5.023096 0.328794 0.562693 14 6 0 4.609550 1.027096 -0.573298 15 6 0 3.303104 0.900295 -1.041113 16 1 0 2.981891 1.430644 -1.929864 17 1 0 5.304268 1.675280 -1.098052 18 1 0 6.040167 0.433485 0.926450 19 1 0 4.439575 -1.058094 2.106079 20 1 0 2.116724 -1.304860 1.267507 21 6 0 -0.541005 2.593474 -0.854580 22 1 0 0.007659 2.904953 0.024059 23 6 0 -1.815201 1.963506 -0.855377 24 1 0 -2.583434 2.023185 -0.095502 25 8 0 -2.272101 1.905997 -2.152915 26 6 0 -1.110153 1.858809 -2.886352 27 6 0 -0.090336 2.526101 -2.156579 28 1 0 0.888557 2.784100 -2.536326 29 1 0 -1.239811 1.816397 -3.959903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216176 0.000000 3 N 1.411090 2.335837 0.000000 4 C 2.326999 3.492830 1.412854 0.000000 5 O 3.490398 4.603778 2.334227 1.215635 0.000000 6 C 2.341897 3.523621 2.318522 1.484637 2.436220 7 H 3.331850 4.477658 3.292594 2.222935 2.805604 8 C 1.484465 2.433791 2.316859 2.340476 3.522807 9 H 2.222622 2.802877 3.290982 3.330603 4.476341 10 C 2.502485 2.925090 1.416254 2.503435 2.921361 11 C 3.045619 2.970660 2.435746 3.660342 4.113754 12 C 4.393636 4.207016 3.706344 4.841127 5.079776 13 C 5.136346 5.134310 4.204614 5.139277 5.134465 14 C 4.831004 5.106412 3.704732 4.385555 4.233329 15 C 3.647886 4.147640 2.432130 3.031073 3.005679 16 H 3.892126 4.604591 2.653118 2.790291 2.576225 17 H 5.744560 6.082145 4.576200 5.066359 4.739693 18 H 6.198056 6.123207 5.289837 6.201340 6.124200 19 H 5.080854 4.698005 4.578853 5.758598 6.042724 20 H 2.823599 2.511268 2.657480 3.906252 4.544684 21 C 2.820922 3.380612 3.116660 3.339219 4.219604 22 H 2.965284 3.180206 3.277757 3.877953 4.746214 23 C 2.801742 3.369194 3.537457 3.590464 4.624432 24 H 3.268457 3.513770 4.284821 4.502628 5.602343 25 O 3.643843 4.465743 4.105005 3.654436 4.490602 26 C 3.602966 4.627560 3.561345 2.829598 3.410603 27 C 3.353392 4.228176 3.134200 2.831749 3.399194 28 H 3.914221 4.781057 3.321869 2.992441 3.212576 29 H 4.518108 5.608920 4.317848 3.307620 3.575550 6 7 8 9 10 6 C 0.000000 7 H 1.083427 0.000000 8 C 1.408366 2.213971 0.000000 9 H 2.213172 2.645607 1.083521 0.000000 10 C 3.688843 4.623281 3.687543 4.622130 0.000000 11 C 4.711668 5.621011 4.438275 5.187112 1.397587 12 C 6.010557 6.914231 5.798026 6.565445 2.410096 13 C 6.444953 7.338810 6.442709 7.336080 2.788389 14 C 5.734396 6.599049 5.946200 6.943124 2.412073 15 C 4.352485 5.228605 4.629111 5.658110 1.398313 16 H 4.049489 4.846040 4.565716 5.643188 2.153847 17 H 6.418581 7.234455 6.754503 7.788651 3.394159 18 H 7.524080 8.408598 7.521628 8.405484 3.873614 19 H 6.854331 7.741674 6.521281 7.181911 3.391857 20 H 4.707435 5.571767 4.212510 4.770745 2.151859 21 C 3.036724 3.928605 2.698664 3.433821 3.920102 22 H 3.842774 4.826565 3.313441 4.022604 3.745599 23 C 2.703450 3.403666 2.062337 2.417011 4.659844 24 H 3.533194 4.153715 2.583672 2.517590 5.372967 25 O 2.509007 2.810528 2.499083 2.792863 5.339227 26 C 2.078596 2.429514 2.706915 3.398138 4.685748 27 C 2.702258 3.433010 3.041118 3.929485 3.940418 28 H 3.323950 4.022784 3.859248 4.838096 3.798728 29 H 2.601309 2.530865 3.535067 4.142960 5.411764 11 12 13 14 15 11 C 0.000000 12 C 1.394272 0.000000 13 C 2.422376 1.395674 0.000000 14 C 2.795173 2.414009 1.396110 0.000000 15 C 2.427735 2.791720 2.420161 1.393459 0.000000 16 H 3.406736 3.875263 3.404913 2.156941 1.083663 17 H 3.880570 3.399721 2.156422 1.085423 2.146742 18 H 3.404995 2.155899 1.085225 2.155988 3.403047 19 H 2.146252 1.085356 2.155457 3.399407 3.877070 20 H 1.083109 2.159955 3.407725 3.878243 3.405868 21 C 4.943259 5.975719 6.172249 5.390813 4.204619 22 H 4.594258 5.480712 5.664038 5.006054 4.001650 23 C 5.561178 6.761148 7.172553 6.498758 5.230866 24 H 6.088932 7.289935 7.820709 7.277328 6.066828 25 O 6.398852 7.625644 7.942418 7.115109 5.773254 26 C 5.919210 7.064264 7.200945 6.225509 4.878576 27 C 5.203464 6.197135 6.194335 5.180996 3.924659 28 H 5.138768 5.954555 5.720739 4.559203 3.407994 29 H 6.696359 7.814019 7.867073 6.804933 5.476920 16 17 18 19 20 16 H 0.000000 17 H 2.478950 0.000000 18 H 4.301849 2.486405 0.000000 19 H 4.960594 4.299474 2.485604 0.000000 20 H 4.295891 4.963622 4.304831 2.481880 0.000000 21 C 3.862539 5.921957 7.151884 6.848767 5.173373 22 H 3.851942 5.552053 6.581308 6.299399 4.869995 23 C 4.944750 7.129432 8.198944 7.551325 5.536144 24 H 5.889723 7.958768 8.828252 7.978966 5.918207 25 O 5.280166 7.652930 8.985799 8.483600 6.424227 26 C 4.224100 6.661569 8.227763 8.014497 6.138085 27 C 3.269558 5.562925 7.174063 7.178914 5.592115 28 H 2.565480 4.774580 6.637416 6.994576 5.718141 29 H 4.700280 7.143884 8.876203 8.792852 6.952294 21 22 23 24 25 21 C 0.000000 22 H 1.081692 0.000000 23 C 1.421420 2.232162 0.000000 24 H 2.252320 2.739630 1.082199 0.000000 25 O 2.270461 3.306726 1.376834 2.084133 0.000000 26 C 2.234225 3.288528 2.152420 3.160130 1.374874 27 C 1.379436 2.215472 2.232666 3.273607 2.268180 28 H 2.215458 2.710379 3.287745 4.311767 3.302700 29 H 3.276463 4.314289 3.160822 4.096545 2.082992 26 27 28 29 26 C 0.000000 27 C 1.420519 0.000000 28 H 2.230140 1.081204 0.000000 29 H 1.082184 2.253208 2.737329 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439344 1.418214 -0.372703 2 8 0 0.001210 2.449112 0.100976 3 7 0 -0.307860 0.243752 -0.604006 4 6 0 0.473917 -0.731729 -1.262351 5 8 0 0.061277 -1.800802 -1.668034 6 6 0 1.855878 -0.191676 -1.314068 7 1 0 2.522493 -0.525271 -2.100295 8 6 0 1.834489 1.109196 -0.774839 9 1 0 2.483562 1.918492 -1.087507 10 6 0 -1.652019 0.054852 -0.199867 11 6 0 -2.586952 1.076115 -0.390062 12 6 0 -3.903356 0.884519 0.027509 13 6 0 -4.291735 -0.319602 0.616711 14 6 0 -3.353359 -1.338494 0.791154 15 6 0 -2.031515 -1.154667 0.390324 16 1 0 -1.303112 -1.947685 0.512288 17 1 0 -3.648564 -2.280407 1.242594 18 1 0 -5.319279 -0.464988 0.934089 19 1 0 -4.628268 1.679516 -0.115593 20 1 0 -2.280464 2.007351 -0.850486 21 6 0 1.770830 0.060613 1.710962 22 1 0 1.031341 0.482623 2.378136 23 6 0 2.782608 0.789283 1.028480 24 1 0 3.221629 1.736750 1.312595 25 8 0 3.645960 -0.108691 0.442017 26 6 0 2.843549 -1.200994 0.211168 27 6 0 1.811034 -1.214668 1.186667 28 1 0 1.117890 -2.026708 1.357388 29 1 0 3.333952 -2.048675 -0.249335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9492453 0.3204058 0.2959912 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.3435973375 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.21D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.71D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000390 0.000073 -0.000058 Ang= -0.05 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. SCF Done: E(RHF) = -815.731557416 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.16631152D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20478474227 words. Actual scratch disk usage= 16211335667 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1389539673D+00 E2= -0.3922206283D+00 alpha-beta T2 = 0.6889247222D+00 E2= -0.2083051882D+01 beta-beta T2 = 0.1389539673D+00 E2= -0.3922206283D+00 ANorm= 0.1402438112D+01 E2 = -0.2867493139D+01 EUMP2 = -0.81859905055441D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=6.71D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=8.18D-04 Max=1.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.84D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-04 Max=7.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.66D-05 Max=2.38D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.75D-05 Max=9.96D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.74D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.57D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.00D-07 Max=1.10D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-07 Max=3.97D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.71D-08 Max=1.85D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-08 Max=5.63D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=3.25D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.12D-09 Max=5.54D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.03D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.54D-10 Max=9.65D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.45D-10 Max=5.64D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.96D-11 Max=1.24D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.99D-11 Max=6.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 -0.000024984 0.000025219 0.000011650 2 8 -0.000005163 -0.000015559 -0.000009767 3 7 0.000025831 0.000040721 -0.000006932 4 6 0.000012439 -0.000032394 -0.000000333 5 8 -0.000004901 0.000007594 -0.000003786 6 6 -0.000021687 0.000025919 -0.000003286 7 1 0.000008251 -0.000005291 0.000000680 8 6 -0.000005382 -0.000016954 0.000004546 9 1 0.000000533 -0.000005854 0.000000442 10 6 -0.000021734 -0.000017155 0.000003367 11 6 -0.000003687 -0.000003064 0.000002149 12 6 -0.000002492 0.000006298 -0.000007849 13 6 0.000014335 0.000001332 0.000007687 14 6 -0.000011576 -0.000004376 -0.000001764 15 6 0.000011964 0.000000229 -0.000000961 16 1 0.000002707 0.000001202 0.000000333 17 1 -0.000001003 0.000000409 -0.000001654 18 1 0.000000498 -0.000000350 0.000000018 19 1 -0.000001596 -0.000001383 -0.000000083 20 1 0.000004348 0.000001711 0.000001344 21 6 0.000000301 -0.000010313 0.000001795 22 1 0.000000246 0.000003088 0.000001215 23 6 0.000010849 -0.000002910 0.000013435 24 1 0.000003385 0.000003348 0.000007500 25 8 -0.000007853 0.000006932 0.000000890 26 6 0.000037786 -0.000033779 -0.000016324 27 6 -0.000015800 0.000024439 -0.000004010 28 1 -0.000002791 -0.000001629 0.000001505 29 1 -0.000002824 0.000002571 -0.000001805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040721 RMS 0.000012187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020716 RMS 0.000004924 Search for a saddle point. Step number 15 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01182 0.00392 0.00813 0.01264 0.01398 Eigenvalues --- 0.01915 0.02025 0.02117 0.02161 0.02195 Eigenvalues --- 0.02209 0.02211 0.02214 0.02219 0.02222 Eigenvalues --- 0.02231 0.02243 0.03289 0.03473 0.03635 Eigenvalues --- 0.04156 0.04344 0.04459 0.04787 0.05403 Eigenvalues --- 0.06692 0.07013 0.07197 0.07611 0.08528 Eigenvalues --- 0.09089 0.09390 0.13285 0.14608 0.14876 Eigenvalues --- 0.15648 0.15796 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16621 0.21253 0.21999 Eigenvalues --- 0.22001 0.23498 0.24903 0.24966 0.24988 Eigenvalues --- 0.25114 0.30349 0.31818 0.34217 0.34803 Eigenvalues --- 0.35587 0.35591 0.35601 0.35930 0.35980 Eigenvalues --- 0.35994 0.36010 0.36143 0.36167 0.36189 Eigenvalues --- 0.36216 0.38458 0.41088 0.41628 0.42170 Eigenvalues --- 0.42614 0.42706 0.42789 0.44805 0.46686 Eigenvalues --- 0.46924 0.47240 0.47448 0.49368 1.00303 Eigenvalues --- 1.00683 Eigenvectors required to have negative eigenvalues: R12 R10 D22 D28 D87 1 0.46897 0.43003 -0.25198 0.21454 -0.19363 D19 D90 D30 D17 D18 1 -0.18632 0.17970 0.17857 -0.15588 -0.15498 RFO step: Lambda0=1.653033207D-08 Lambda=-6.09781594D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00030172 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29824 -0.00001 0.00000 -0.00001 -0.00001 2.29823 R2 2.66657 0.00002 0.00000 0.00003 0.00003 2.66661 R3 2.80523 -0.00001 0.00000 -0.00005 -0.00005 2.80519 R4 2.66991 0.00000 0.00000 0.00001 0.00001 2.66992 R5 2.67633 -0.00001 0.00000 -0.00002 -0.00002 2.67631 R6 2.29722 -0.00000 0.00000 -0.00000 -0.00000 2.29721 R7 2.80556 0.00001 0.00000 0.00001 0.00001 2.80556 R8 2.04738 -0.00000 0.00000 -0.00001 -0.00001 2.04737 R9 2.66143 0.00000 0.00000 -0.00008 -0.00008 2.66135 R10 3.92798 -0.00001 0.00000 0.00052 0.00052 3.92849 R11 2.04756 0.00000 0.00000 0.00000 0.00000 2.04756 R12 3.89725 -0.00000 0.00000 0.00059 0.00059 3.89784 R13 2.64106 0.00000 0.00000 0.00000 0.00000 2.64106 R14 2.64243 0.00001 0.00000 0.00002 0.00002 2.64245 R15 2.63479 0.00000 0.00000 0.00001 0.00001 2.63480 R16 2.04678 -0.00000 0.00000 -0.00001 -0.00001 2.04677 R17 2.63744 0.00000 0.00000 0.00000 0.00000 2.63744 R18 2.05102 0.00000 0.00000 0.00000 0.00000 2.05103 R19 2.63826 0.00000 0.00000 0.00000 0.00000 2.63827 R20 2.05078 0.00000 0.00000 0.00000 0.00000 2.05078 R21 2.63326 -0.00001 0.00000 -0.00001 -0.00001 2.63324 R22 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R23 2.04783 -0.00000 0.00000 -0.00000 -0.00000 2.04782 R24 2.04410 0.00000 0.00000 0.00001 0.00001 2.04411 R25 2.68609 -0.00000 0.00000 -0.00007 -0.00007 2.68602 R26 2.60676 0.00001 0.00000 0.00004 0.00004 2.60680 R27 2.04506 0.00000 0.00000 0.00000 0.00000 2.04506 R28 2.60184 0.00001 0.00000 -0.00003 -0.00003 2.60181 R29 2.59814 0.00001 0.00000 -0.00000 -0.00000 2.59813 R30 2.68439 0.00000 0.00000 -0.00006 -0.00006 2.68433 R31 2.04503 0.00000 0.00000 0.00000 0.00000 2.04503 R32 2.04318 -0.00000 0.00000 -0.00001 -0.00001 2.04317 A1 2.18780 0.00000 0.00000 0.00003 0.00003 2.18782 A2 2.24023 -0.00001 0.00000 -0.00003 -0.00003 2.24020 A3 1.85459 0.00000 0.00000 0.00001 0.00001 1.85459 A4 1.93696 -0.00001 0.00000 -0.00005 -0.00005 1.93690 A5 2.17342 0.00001 0.00000 0.00007 0.00007 2.17349 A6 2.17249 -0.00000 0.00000 -0.00001 -0.00001 2.17249 A7 2.18324 0.00001 0.00000 0.00004 0.00004 2.18329 A8 1.85474 -0.00000 0.00000 -0.00001 -0.00001 1.85473 A9 2.24496 -0.00001 0.00000 -0.00003 -0.00003 2.24493 A10 2.07831 -0.00000 0.00000 -0.00003 -0.00003 2.07828 A11 1.88444 0.00000 0.00000 0.00001 0.00001 1.88445 A12 1.81327 -0.00000 0.00000 -0.00000 -0.00000 1.81327 A13 2.17925 0.00000 0.00000 0.00014 0.00014 2.17939 A14 1.66154 0.00000 0.00000 -0.00021 -0.00021 1.66133 A15 1.74648 0.00000 0.00000 0.00002 0.00002 1.74650 A16 1.88628 0.00000 0.00000 0.00001 0.00001 1.88628 A17 2.07794 -0.00000 0.00000 0.00004 0.00004 2.07798 A18 1.80029 -0.00001 0.00000 -0.00016 -0.00016 1.80014 A19 2.17770 0.00000 0.00000 0.00007 0.00007 2.17777 A20 1.75638 0.00000 0.00000 -0.00003 -0.00003 1.75636 A21 1.66372 0.00001 0.00000 -0.00004 -0.00004 1.66368 A22 2.09279 0.00001 0.00000 0.00005 0.00005 2.09284 A23 2.08678 -0.00000 0.00000 -0.00002 -0.00002 2.08677 A24 2.10361 -0.00001 0.00000 -0.00003 -0.00003 2.10358 A25 2.08338 -0.00000 0.00000 -0.00001 -0.00001 2.08337 A26 2.09073 0.00000 0.00000 0.00003 0.00003 2.09076 A27 2.10904 -0.00000 0.00000 -0.00002 -0.00002 2.10902 A28 2.10334 0.00001 0.00000 0.00004 0.00004 2.10338 A29 2.08341 -0.00001 0.00000 -0.00003 -0.00003 2.08338 A30 2.09641 -0.00000 0.00000 -0.00001 -0.00001 2.09641 A31 2.08904 -0.00001 0.00000 -0.00005 -0.00005 2.08899 A32 2.09732 0.00001 0.00000 0.00002 0.00002 2.09734 A33 2.09682 0.00000 0.00000 0.00002 0.00002 2.09684 A34 2.10061 0.00001 0.00000 0.00002 0.00002 2.10063 A35 2.09726 -0.00000 0.00000 0.00000 0.00000 2.09727 A36 2.08531 -0.00000 0.00000 -0.00002 -0.00002 2.08529 A37 2.08629 0.00001 0.00000 0.00002 0.00002 2.08632 A38 2.09217 0.00000 0.00000 0.00001 0.00001 2.09217 A39 2.10448 -0.00001 0.00000 -0.00003 -0.00003 2.10445 A40 2.19293 0.00000 0.00000 -0.00001 -0.00001 2.19292 A41 2.23323 -0.00000 0.00000 0.00001 0.00001 2.23323 A42 1.84491 0.00000 0.00000 0.00002 0.00002 1.84493 A43 1.74378 0.00001 0.00000 -0.00001 -0.00001 1.74377 A44 1.85486 -0.00000 0.00000 -0.00006 -0.00006 1.85480 A45 1.58779 -0.00001 0.00000 -0.00013 -0.00013 1.58766 A46 2.22878 -0.00000 0.00000 0.00001 0.00001 2.22879 A47 1.89285 -0.00000 0.00000 0.00001 0.00001 1.89287 A48 2.01357 0.00000 0.00000 0.00009 0.00009 2.01366 A49 1.79642 0.00000 0.00000 0.00008 0.00008 1.79650 A50 1.58554 -0.00000 0.00000 -0.00005 -0.00005 1.58549 A51 1.73473 0.00001 0.00000 -0.00002 -0.00002 1.73471 A52 1.85817 -0.00000 0.00000 -0.00003 -0.00003 1.85814 A53 1.89289 -0.00001 0.00000 -0.00004 -0.00004 1.89286 A54 2.01450 0.00000 0.00000 -0.00003 -0.00003 2.01447 A55 2.23200 0.00000 0.00000 0.00011 0.00011 2.23210 A56 1.84761 0.00000 0.00000 0.00002 0.00002 1.84763 A57 2.23400 -0.00000 0.00000 -0.00002 -0.00002 2.23398 A58 2.19154 -0.00000 0.00000 -0.00002 -0.00002 2.19152 D1 3.05849 -0.00001 0.00000 -0.00047 -0.00047 3.05802 D2 -0.10921 -0.00000 0.00000 0.00011 0.00011 -0.10910 D3 -0.11693 -0.00000 0.00000 -0.00030 -0.00030 -0.11723 D4 2.99855 0.00001 0.00000 0.00028 0.00028 2.99883 D5 -3.10660 0.00001 0.00000 0.00037 0.00037 -3.10623 D6 -0.48533 0.00001 0.00000 0.00059 0.00059 -0.48474 D7 1.32660 0.00001 0.00000 0.00046 0.00046 1.32706 D8 0.07019 -0.00000 0.00000 0.00019 0.00019 0.07037 D9 2.69145 -0.00000 0.00000 0.00041 0.00041 2.69186 D10 -1.77980 -0.00000 0.00000 0.00028 0.00028 -1.77952 D11 -3.04698 -0.00000 0.00000 0.00023 0.00023 -3.04676 D12 0.11644 0.00000 0.00000 0.00029 0.00029 0.11673 D13 0.12070 -0.00001 0.00000 -0.00035 -0.00035 0.12035 D14 -2.99906 -0.00001 0.00000 -0.00029 -0.00029 -2.99935 D15 0.76681 -0.00001 0.00000 -0.00077 -0.00077 0.76603 D16 -2.37230 -0.00001 0.00000 -0.00082 -0.00082 -2.37312 D17 -2.40436 0.00000 0.00000 -0.00012 -0.00012 -2.40447 D18 0.73972 0.00000 0.00000 -0.00017 -0.00017 0.73956 D19 -2.69050 -0.00000 0.00000 -0.00041 -0.00041 -2.69091 D20 -0.06865 -0.00001 0.00000 -0.00017 -0.00017 -0.06882 D21 1.77503 -0.00000 0.00000 -0.00014 -0.00014 1.77488 D22 0.47396 0.00000 0.00000 -0.00034 -0.00034 0.47362 D23 3.09581 -0.00000 0.00000 -0.00010 -0.00010 3.09570 D24 -1.34370 0.00000 0.00000 -0.00008 -0.00008 -1.34378 D25 -0.00089 0.00001 0.00000 -0.00001 -0.00001 -0.00090 D26 -2.58498 0.00000 0.00000 -0.00023 -0.00023 -2.58521 D27 1.87959 -0.00000 0.00000 -0.00019 -0.00019 1.87940 D28 2.58329 -0.00000 0.00000 0.00018 0.00018 2.58347 D29 -0.00080 -0.00000 0.00000 -0.00004 -0.00004 -0.00085 D30 -1.81942 -0.00001 0.00000 -0.00000 -0.00000 -1.81942 D31 -1.89103 0.00001 0.00000 -0.00002 -0.00002 -1.89105 D32 1.80807 0.00001 0.00000 -0.00024 -0.00024 1.80782 D33 -0.01055 -0.00000 0.00000 -0.00020 -0.00020 -0.01075 D34 -2.58254 0.00000 0.00000 0.00021 0.00021 -2.58234 D35 -0.68250 -0.00001 0.00000 0.00016 0.00016 -0.68234 D36 1.66078 -0.00000 0.00000 0.00026 0.00026 1.66104 D37 1.57686 0.00001 0.00000 0.00031 0.00031 1.57718 D38 -2.80628 -0.00000 0.00000 0.00027 0.00027 -2.80601 D39 -0.46300 0.00000 0.00000 0.00037 0.00037 -0.46263 D40 -0.63629 0.00000 0.00000 0.00023 0.00023 -0.63607 D41 1.26375 -0.00001 0.00000 0.00018 0.00018 1.26393 D42 -2.67616 0.00000 0.00000 0.00028 0.00028 -2.67588 D43 0.70353 0.00001 0.00000 0.00017 0.00017 0.70370 D44 -1.63947 0.00000 0.00000 0.00019 0.00019 -1.63927 D45 2.60463 0.00000 0.00000 0.00015 0.00015 2.60478 D46 -1.24418 0.00001 0.00000 0.00021 0.00021 -1.24397 D47 2.69601 0.00000 0.00000 0.00024 0.00024 2.69625 D48 0.65692 0.00000 0.00000 0.00020 0.00020 0.65712 D49 2.82433 0.00000 0.00000 0.00015 0.00015 2.82449 D50 0.48134 0.00000 0.00000 0.00018 0.00018 0.48152 D51 -1.55775 -0.00000 0.00000 0.00014 0.00014 -1.55761 D52 -3.12741 -0.00000 0.00000 -0.00005 -0.00005 -3.12747 D53 0.00492 -0.00000 0.00000 -0.00004 -0.00004 0.00488 D54 0.01167 0.00000 0.00000 -0.00001 -0.00001 0.01166 D55 -3.13918 0.00000 0.00000 0.00001 0.00001 -3.13917 D56 3.13847 0.00000 0.00000 0.00007 0.00007 3.13854 D57 -0.02663 0.00000 0.00000 0.00003 0.00003 -0.02660 D58 -0.00062 -0.00000 0.00000 0.00002 0.00002 -0.00060 D59 3.11747 -0.00000 0.00000 -0.00002 -0.00002 3.11745 D60 -0.01243 -0.00000 0.00000 -0.00001 -0.00001 -0.01244 D61 3.13619 0.00000 0.00000 0.00002 0.00002 3.13621 D62 3.13852 -0.00000 0.00000 -0.00003 -0.00003 3.13850 D63 0.00396 0.00000 0.00000 0.00000 0.00000 0.00396 D64 0.00215 0.00000 0.00000 0.00001 0.00001 0.00216 D65 -3.13499 0.00000 0.00000 0.00002 0.00002 -3.13497 D66 3.13666 -0.00000 0.00000 -0.00002 -0.00002 3.13664 D67 -0.00048 -0.00000 0.00000 -0.00001 -0.00001 -0.00049 D68 0.00907 0.00000 0.00000 0.00000 0.00000 0.00907 D69 -3.13462 0.00000 0.00000 0.00002 0.00002 -3.13461 D70 -3.13697 -0.00000 0.00000 -0.00001 -0.00001 -3.13698 D71 0.00252 -0.00000 0.00000 0.00000 0.00000 0.00253 D72 -0.00981 -0.00000 0.00000 -0.00002 -0.00002 -0.00983 D73 -3.12773 0.00000 0.00000 0.00002 0.00002 -3.12771 D74 3.13387 -0.00000 0.00000 -0.00003 -0.00003 3.13384 D75 0.01595 0.00000 0.00000 0.00001 0.00001 0.01596 D76 -1.65109 -0.00001 0.00000 -0.00000 -0.00000 -1.65109 D77 0.43709 0.00000 0.00000 -0.00009 -0.00009 0.43700 D78 2.98474 -0.00000 0.00000 0.00014 0.00014 2.98488 D79 1.33436 -0.00000 0.00000 0.00013 0.00013 1.33449 D80 -2.86064 0.00000 0.00000 0.00004 0.00004 -2.86060 D81 -0.31300 0.00000 0.00000 0.00027 0.00027 -0.31273 D82 2.98023 -0.00000 0.00000 -0.00007 -0.00007 2.98017 D83 -0.01474 0.00000 0.00000 0.00010 0.00010 -0.01463 D84 -0.00040 -0.00001 0.00000 -0.00019 -0.00019 -0.00059 D85 -2.99537 -0.00000 0.00000 -0.00002 -0.00002 -2.99539 D86 -1.26251 -0.00000 0.00000 -0.00016 -0.00016 -1.26267 D87 0.49654 0.00000 0.00000 -0.00022 -0.00022 0.49632 D88 3.12597 0.00000 0.00000 -0.00004 -0.00004 3.12593 D89 1.25206 0.00000 0.00000 0.00006 0.00006 1.25212 D90 -0.49666 -0.00001 0.00000 0.00010 0.00010 -0.49656 D91 -3.13369 0.00000 0.00000 -0.00001 -0.00001 -3.13369 D92 -1.32767 0.00001 0.00000 0.00012 0.00012 -1.32755 D93 1.67191 0.00000 0.00000 -0.00004 -0.00004 1.67187 D94 0.31414 0.00001 0.00000 0.00005 0.00005 0.31420 D95 -2.96946 0.00000 0.00000 -0.00011 -0.00011 -2.96957 D96 2.86953 -0.00000 0.00000 0.00011 0.00011 2.86964 D97 -0.41407 -0.00001 0.00000 -0.00005 -0.00005 -0.41412 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001399 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-2.222390D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2162 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4845 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4129 -DE/DX = 0.0 ! ! R5 R(3,10) 1.4163 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2156 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4846 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0834 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4084 -DE/DX = 0.0 ! ! R10 R(6,26) 2.0786 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R12 R(8,23) 2.0623 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3976 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3983 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3943 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0831 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3957 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0854 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3961 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0852 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3935 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0854 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0837 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0817 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4214 -DE/DX = 0.0 ! ! R26 R(21,27) 1.3794 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0822 -DE/DX = 0.0 ! ! R28 R(23,25) 1.3768 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3749 -DE/DX = 0.0 ! ! R30 R(26,27) 1.4205 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0822 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.3515 -DE/DX = 0.0 ! ! A2 A(2,1,8) 128.3558 -DE/DX = 0.0 ! ! A3 A(3,1,8) 106.26 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.9794 -DE/DX = 0.0 ! ! A5 A(1,3,10) 124.5277 -DE/DX = 0.0 ! ! A6 A(4,3,10) 124.4747 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.0905 -DE/DX = 0.0 ! ! A8 A(3,4,6) 106.2688 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.627 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.0784 -DE/DX = 0.0 ! ! A11 A(4,6,8) 107.9702 -DE/DX = 0.0 ! ! A12 A(4,6,26) 103.8928 -DE/DX = 0.0 ! ! A13 A(7,6,8) 124.8617 -DE/DX = 0.0 ! ! A14 A(7,6,26) 95.1994 -DE/DX = 0.0 ! ! A15 A(8,6,26) 100.0661 -DE/DX = 0.0 ! ! A16 A(1,8,6) 108.0756 -DE/DX = 0.0 ! ! A17 A(1,8,9) 119.0573 -DE/DX = 0.0 ! ! A18 A(1,8,23) 103.1492 -DE/DX = 0.0 ! ! A19 A(6,8,9) 124.7727 -DE/DX = 0.0 ! ! A20 A(6,8,23) 100.6334 -DE/DX = 0.0 ! ! A21 A(9,8,23) 95.3241 -DE/DX = 0.0 ! ! A22 A(3,10,11) 119.908 -DE/DX = 0.0 ! ! A23 A(3,10,15) 119.5639 -DE/DX = 0.0 ! ! A24 A(11,10,15) 120.5279 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.3688 -DE/DX = 0.0 ! ! A26 A(10,11,20) 119.7901 -DE/DX = 0.0 ! ! A27 A(12,11,20) 120.839 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.5123 -DE/DX = 0.0 ! ! A29 A(11,12,19) 119.3709 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.1156 -DE/DX = 0.0 ! ! A31 A(12,13,14) 119.6932 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.1675 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.1389 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.3561 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.1643 -DE/DX = 0.0 ! ! A36 A(15,14,17) 119.4794 -DE/DX = 0.0 ! ! A37 A(10,15,14) 119.5358 -DE/DX = 0.0 ! ! A38 A(10,15,16) 119.8725 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.5778 -DE/DX = 0.0 ! ! A40 A(22,21,23) 125.6454 -DE/DX = 0.0 ! ! A41 A(22,21,27) 127.9544 -DE/DX = 0.0 ! ! A42 A(23,21,27) 105.7054 -DE/DX = 0.0 ! ! A43 A(8,23,21) 99.9111 -DE/DX = 0.0 ! ! A44 A(8,23,24) 106.2754 -DE/DX = 0.0 ! ! A45 A(8,23,25) 90.9737 -DE/DX = 0.0 ! ! A46 A(21,23,24) 127.6996 -DE/DX = 0.0 ! ! A47 A(21,23,25) 108.4525 -DE/DX = 0.0 ! ! A48 A(24,23,25) 115.3692 -DE/DX = 0.0 ! ! A49 A(23,25,26) 102.9272 -DE/DX = 0.0 ! ! A50 A(6,26,25) 90.8448 -DE/DX = 0.0 ! ! A51 A(6,26,27) 99.3928 -DE/DX = 0.0 ! ! A52 A(6,26,29) 106.4653 -DE/DX = 0.0 ! ! A53 A(25,26,27) 108.4547 -DE/DX = 0.0 ! ! A54 A(25,26,29) 115.4226 -DE/DX = 0.0 ! ! A55 A(27,26,29) 127.8839 -DE/DX = 0.0 ! ! A56 A(21,27,26) 105.8603 -DE/DX = 0.0 ! ! A57 A(21,27,28) 127.9987 -DE/DX = 0.0 ! ! A58 A(26,27,28) 125.566 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 175.2387 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) -6.2571 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -6.6997 -DE/DX = 0.0 ! ! D4 D(8,1,3,10) 171.8045 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -177.9949 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -27.8074 -DE/DX = 0.0 ! ! D7 D(2,1,8,23) 76.0088 -DE/DX = 0.0 ! ! D8 D(3,1,8,6) 4.0214 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 154.2089 -DE/DX = 0.0 ! ! D10 D(3,1,8,23) -101.975 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -174.5793 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) 6.6716 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 6.9155 -DE/DX = 0.0 ! ! D14 D(10,3,4,6) -171.8335 -DE/DX = 0.0 ! ! D15 D(1,3,10,11) 43.9348 -DE/DX = 0.0 ! ! D16 D(1,3,10,15) -135.9227 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -137.7594 -DE/DX = 0.0 ! ! D18 D(4,3,10,15) 42.3831 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -154.1543 -DE/DX = 0.0 ! ! D20 D(3,4,6,8) -3.9335 -DE/DX = 0.0 ! ! D21 D(3,4,6,26) 101.7016 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 27.156 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 177.3768 -DE/DX = 0.0 ! ! D24 D(5,4,6,26) -76.9882 -DE/DX = 0.0 ! ! D25 D(4,6,8,1) -0.0509 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -148.1084 -DE/DX = 0.0 ! ! D27 D(4,6,8,23) 107.6925 -DE/DX = 0.0 ! ! D28 D(7,6,8,1) 148.0115 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) -0.0459 -DE/DX = 0.0 ! ! D30 D(7,6,8,23) -104.245 -DE/DX = 0.0 ! ! D31 D(26,6,8,1) -108.3479 -DE/DX = 0.0 ! ! D32 D(26,6,8,9) 103.5946 -DE/DX = 0.0 ! ! D33 D(26,6,8,23) -0.6045 -DE/DX = 0.0 ! ! D34 D(4,6,26,25) -147.9689 -DE/DX = 0.0 ! ! D35 D(4,6,26,27) -39.1044 -DE/DX = 0.0 ! ! D36 D(4,6,26,29) 95.1555 -DE/DX = 0.0 ! ! D37 D(7,6,26,25) 90.3476 -DE/DX = 0.0 ! ! D38 D(7,6,26,27) -160.7879 -DE/DX = 0.0 ! ! D39 D(7,6,26,29) -26.5281 -DE/DX = 0.0 ! ! D40 D(8,6,26,25) -36.4569 -DE/DX = 0.0 ! ! D41 D(8,6,26,27) 72.4076 -DE/DX = 0.0 ! ! D42 D(8,6,26,29) -153.3325 -DE/DX = 0.0 ! ! D43 D(1,8,23,21) 40.3093 -DE/DX = 0.0 ! ! D44 D(1,8,23,24) -93.9346 -DE/DX = 0.0 ! ! D45 D(1,8,23,25) 149.2343 -DE/DX = 0.0 ! ! D46 D(6,8,23,21) -71.2863 -DE/DX = 0.0 ! ! D47 D(6,8,23,24) 154.4698 -DE/DX = 0.0 ! ! D48 D(6,8,23,25) 37.6386 -DE/DX = 0.0 ! ! D49 D(9,8,23,21) 161.8224 -DE/DX = 0.0 ! ! D50 D(9,8,23,24) 27.5785 -DE/DX = 0.0 ! ! D51 D(9,8,23,25) -89.2526 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -179.1875 -DE/DX = 0.0 ! ! D53 D(3,10,11,20) 0.282 -DE/DX = 0.0 ! ! D54 D(15,10,11,12) 0.6686 -DE/DX = 0.0 ! ! D55 D(15,10,11,20) -179.862 -DE/DX = 0.0 ! ! D56 D(3,10,15,14) 179.821 -DE/DX = 0.0 ! ! D57 D(3,10,15,16) -1.5257 -DE/DX = 0.0 ! ! D58 D(11,10,15,14) -0.0355 -DE/DX = 0.0 ! ! D59 D(11,10,15,16) 178.6178 -DE/DX = 0.0 ! ! D60 D(10,11,12,13) -0.7122 -DE/DX = 0.0 ! ! D61 D(10,11,12,19) 179.6907 -DE/DX = 0.0 ! ! D62 D(20,11,12,13) 179.8241 -DE/DX = 0.0 ! ! D63 D(20,11,12,19) 0.2269 -DE/DX = 0.0 ! ! D64 D(11,12,13,14) 0.1234 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) -179.6218 -DE/DX = 0.0 ! ! D66 D(19,12,13,14) 179.7176 -DE/DX = 0.0 ! ! D67 D(19,12,13,18) -0.0277 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 0.5198 -DE/DX = 0.0 ! ! D69 D(12,13,14,17) -179.6006 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -179.7349 -DE/DX = 0.0 ! ! D71 D(18,13,14,17) 0.1446 -DE/DX = 0.0 ! ! D72 D(13,14,15,10) -0.5621 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -179.2057 -DE/DX = 0.0 ! ! D74 D(17,14,15,10) 179.5575 -DE/DX = 0.0 ! ! D75 D(17,14,15,16) 0.9139 -DE/DX = 0.0 ! ! D76 D(22,21,23,8) -94.6005 -DE/DX = 0.0 ! ! D77 D(22,21,23,24) 25.0435 -DE/DX = 0.0 ! ! D78 D(22,21,23,25) 171.0127 -DE/DX = 0.0 ! ! D79 D(27,21,23,8) 76.4534 -DE/DX = 0.0 ! ! D80 D(27,21,23,24) -163.9026 -DE/DX = 0.0 ! ! D81 D(27,21,23,25) -17.9334 -DE/DX = 0.0 ! ! D82 D(22,21,27,26) 170.7549 -DE/DX = 0.0 ! ! D83 D(22,21,27,28) -0.8443 -DE/DX = 0.0 ! ! D84 D(23,21,27,26) -0.0228 -DE/DX = 0.0 ! ! D85 D(23,21,27,28) -171.6219 -DE/DX = 0.0 ! ! D86 D(8,23,25,26) -72.3367 -DE/DX = 0.0 ! ! D87 D(21,23,25,26) 28.4495 -DE/DX = 0.0 ! ! D88 D(24,23,25,26) 179.105 -DE/DX = 0.0 ! ! D89 D(23,25,26,6) 71.7377 -DE/DX = 0.0 ! ! D90 D(23,25,26,27) -28.4567 -DE/DX = 0.0 ! ! D91 D(23,25,26,29) -179.547 -DE/DX = 0.0 ! ! D92 D(6,26,27,21) -76.0699 -DE/DX = 0.0 ! ! D93 D(6,26,27,28) 95.7935 -DE/DX = 0.0 ! ! D94 D(25,26,27,21) 17.9991 -DE/DX = 0.0 ! ! D95 D(25,26,27,28) -170.1374 -DE/DX = 0.0 ! ! D96 D(29,26,27,21) 164.4122 -DE/DX = 0.0 ! ! D97 D(29,26,27,28) -23.7244 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065232 -0.059095 -0.020843 2 8 0 -0.057920 -0.050997 1.195284 3 7 0 1.080745 -0.067990 -0.844150 4 6 0 0.724160 -0.185529 -2.206203 5 8 0 1.509180 -0.312372 -3.125671 6 6 0 -0.756539 -0.090778 -2.258157 7 1 0 -1.285422 -0.556539 -3.081056 8 6 0 -1.233679 -0.013530 -0.935332 9 1 0 -2.182903 -0.411310 -0.596569 10 6 0 2.409785 0.058396 -0.371439 11 6 0 2.817960 -0.654374 0.759314 12 6 0 4.124045 -0.508456 1.224979 13 6 0 5.023096 0.328794 0.562693 14 6 0 4.609550 1.027096 -0.573298 15 6 0 3.303104 0.900295 -1.041113 16 1 0 2.981891 1.430644 -1.929864 17 1 0 5.304268 1.675280 -1.098052 18 1 0 6.040167 0.433485 0.926450 19 1 0 4.439575 -1.058094 2.106079 20 1 0 2.116724 -1.304860 1.267507 21 6 0 -0.541005 2.593474 -0.854580 22 1 0 0.007659 2.904953 0.024059 23 6 0 -1.815201 1.963506 -0.855377 24 1 0 -2.583434 2.023185 -0.095502 25 8 0 -2.272101 1.905997 -2.152915 26 6 0 -1.110153 1.858809 -2.886352 27 6 0 -0.090336 2.526101 -2.156579 28 1 0 0.888557 2.784100 -2.536326 29 1 0 -1.239811 1.816397 -3.959903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216176 0.000000 3 N 1.411090 2.335837 0.000000 4 C 2.326999 3.492830 1.412854 0.000000 5 O 3.490398 4.603778 2.334227 1.215635 0.000000 6 C 2.341897 3.523621 2.318522 1.484637 2.436220 7 H 3.331850 4.477658 3.292594 2.222935 2.805604 8 C 1.484465 2.433791 2.316859 2.340476 3.522807 9 H 2.222622 2.802877 3.290982 3.330603 4.476341 10 C 2.502485 2.925090 1.416254 2.503435 2.921361 11 C 3.045619 2.970660 2.435746 3.660342 4.113754 12 C 4.393636 4.207016 3.706344 4.841127 5.079776 13 C 5.136346 5.134310 4.204614 5.139277 5.134465 14 C 4.831004 5.106412 3.704732 4.385555 4.233329 15 C 3.647886 4.147640 2.432130 3.031073 3.005679 16 H 3.892126 4.604591 2.653118 2.790291 2.576225 17 H 5.744560 6.082145 4.576200 5.066359 4.739693 18 H 6.198056 6.123207 5.289837 6.201340 6.124200 19 H 5.080854 4.698005 4.578853 5.758598 6.042724 20 H 2.823599 2.511268 2.657480 3.906252 4.544684 21 C 2.820922 3.380612 3.116660 3.339219 4.219604 22 H 2.965284 3.180206 3.277757 3.877953 4.746214 23 C 2.801742 3.369194 3.537457 3.590464 4.624432 24 H 3.268457 3.513770 4.284821 4.502628 5.602343 25 O 3.643843 4.465743 4.105005 3.654436 4.490602 26 C 3.602966 4.627560 3.561345 2.829598 3.410603 27 C 3.353392 4.228176 3.134200 2.831749 3.399194 28 H 3.914221 4.781057 3.321869 2.992441 3.212576 29 H 4.518108 5.608920 4.317848 3.307620 3.575550 6 7 8 9 10 6 C 0.000000 7 H 1.083427 0.000000 8 C 1.408366 2.213971 0.000000 9 H 2.213172 2.645607 1.083521 0.000000 10 C 3.688843 4.623281 3.687543 4.622130 0.000000 11 C 4.711668 5.621011 4.438275 5.187112 1.397587 12 C 6.010557 6.914231 5.798026 6.565445 2.410096 13 C 6.444953 7.338810 6.442709 7.336080 2.788389 14 C 5.734396 6.599049 5.946200 6.943124 2.412073 15 C 4.352485 5.228605 4.629111 5.658110 1.398313 16 H 4.049489 4.846040 4.565716 5.643188 2.153847 17 H 6.418581 7.234455 6.754503 7.788651 3.394159 18 H 7.524080 8.408598 7.521628 8.405484 3.873614 19 H 6.854331 7.741674 6.521281 7.181911 3.391857 20 H 4.707435 5.571767 4.212510 4.770745 2.151859 21 C 3.036724 3.928605 2.698664 3.433821 3.920102 22 H 3.842774 4.826565 3.313441 4.022604 3.745599 23 C 2.703450 3.403666 2.062337 2.417011 4.659844 24 H 3.533194 4.153715 2.583672 2.517590 5.372967 25 O 2.509007 2.810528 2.499083 2.792863 5.339227 26 C 2.078596 2.429514 2.706915 3.398138 4.685748 27 C 2.702258 3.433010 3.041118 3.929485 3.940418 28 H 3.323950 4.022784 3.859248 4.838096 3.798728 29 H 2.601309 2.530865 3.535067 4.142960 5.411764 11 12 13 14 15 11 C 0.000000 12 C 1.394272 0.000000 13 C 2.422376 1.395674 0.000000 14 C 2.795173 2.414009 1.396110 0.000000 15 C 2.427735 2.791720 2.420161 1.393459 0.000000 16 H 3.406736 3.875263 3.404913 2.156941 1.083663 17 H 3.880570 3.399721 2.156422 1.085423 2.146742 18 H 3.404995 2.155899 1.085225 2.155988 3.403047 19 H 2.146252 1.085356 2.155457 3.399407 3.877070 20 H 1.083109 2.159955 3.407725 3.878243 3.405868 21 C 4.943259 5.975719 6.172249 5.390813 4.204619 22 H 4.594258 5.480712 5.664038 5.006054 4.001650 23 C 5.561178 6.761148 7.172553 6.498758 5.230866 24 H 6.088932 7.289935 7.820709 7.277328 6.066828 25 O 6.398852 7.625644 7.942418 7.115109 5.773254 26 C 5.919210 7.064264 7.200945 6.225509 4.878576 27 C 5.203464 6.197135 6.194335 5.180996 3.924659 28 H 5.138768 5.954555 5.720739 4.559203 3.407994 29 H 6.696359 7.814019 7.867073 6.804933 5.476920 16 17 18 19 20 16 H 0.000000 17 H 2.478950 0.000000 18 H 4.301849 2.486405 0.000000 19 H 4.960594 4.299474 2.485604 0.000000 20 H 4.295891 4.963622 4.304831 2.481880 0.000000 21 C 3.862539 5.921957 7.151884 6.848767 5.173373 22 H 3.851942 5.552053 6.581308 6.299399 4.869995 23 C 4.944750 7.129432 8.198944 7.551325 5.536144 24 H 5.889723 7.958768 8.828252 7.978966 5.918207 25 O 5.280166 7.652930 8.985799 8.483600 6.424227 26 C 4.224100 6.661569 8.227763 8.014497 6.138085 27 C 3.269558 5.562925 7.174063 7.178914 5.592115 28 H 2.565480 4.774580 6.637416 6.994576 5.718141 29 H 4.700280 7.143884 8.876203 8.792852 6.952294 21 22 23 24 25 21 C 0.000000 22 H 1.081692 0.000000 23 C 1.421420 2.232162 0.000000 24 H 2.252320 2.739630 1.082199 0.000000 25 O 2.270461 3.306726 1.376834 2.084133 0.000000 26 C 2.234225 3.288528 2.152420 3.160130 1.374874 27 C 1.379436 2.215472 2.232666 3.273607 2.268180 28 H 2.215458 2.710379 3.287745 4.311767 3.302700 29 H 3.276463 4.314289 3.160822 4.096545 2.082992 26 27 28 29 26 C 0.000000 27 C 1.420519 0.000000 28 H 2.230140 1.081204 0.000000 29 H 1.082184 2.253208 2.737329 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439344 1.418214 -0.372703 2 8 0 0.001210 2.449112 0.100976 3 7 0 -0.307860 0.243752 -0.604006 4 6 0 0.473917 -0.731729 -1.262351 5 8 0 0.061277 -1.800802 -1.668034 6 6 0 1.855878 -0.191676 -1.314068 7 1 0 2.522493 -0.525271 -2.100295 8 6 0 1.834489 1.109196 -0.774839 9 1 0 2.483562 1.918492 -1.087507 10 6 0 -1.652019 0.054852 -0.199867 11 6 0 -2.586952 1.076115 -0.390062 12 6 0 -3.903356 0.884519 0.027509 13 6 0 -4.291735 -0.319602 0.616711 14 6 0 -3.353359 -1.338494 0.791154 15 6 0 -2.031515 -1.154667 0.390324 16 1 0 -1.303112 -1.947685 0.512288 17 1 0 -3.648564 -2.280407 1.242594 18 1 0 -5.319279 -0.464988 0.934089 19 1 0 -4.628268 1.679516 -0.115593 20 1 0 -2.280464 2.007351 -0.850486 21 6 0 1.770830 0.060613 1.710962 22 1 0 1.031341 0.482623 2.378136 23 6 0 2.782608 0.789283 1.028480 24 1 0 3.221629 1.736750 1.312595 25 8 0 3.645960 -0.108691 0.442017 26 6 0 2.843549 -1.200994 0.211168 27 6 0 1.811034 -1.214668 1.186667 28 1 0 1.117890 -2.026708 1.357388 29 1 0 3.333952 -2.048675 -0.249335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9492453 0.3204058 0.2959912 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.63326 -20.54767 -20.54709 -15.61994 -11.37712 Alpha occ. eigenvalues -- -11.37656 -11.34417 -11.34293 -11.28567 -11.26790 Alpha occ. eigenvalues -- -11.26762 -11.26641 -11.26629 -11.24070 -11.23926 Alpha occ. eigenvalues -- -11.23872 -11.23741 -11.23662 -1.48040 -1.41775 Alpha occ. eigenvalues -- -1.39534 -1.28503 -1.16136 -1.12786 -1.09618 Alpha occ. eigenvalues -- -1.03400 -1.02101 -1.00597 -0.92592 -0.86306 Alpha occ. eigenvalues -- -0.84773 -0.82488 -0.82459 -0.80225 -0.77088 Alpha occ. eigenvalues -- -0.76748 -0.70459 -0.69202 -0.68829 -0.66013 Alpha occ. eigenvalues -- -0.65397 -0.63599 -0.63312 -0.61481 -0.61049 Alpha occ. eigenvalues -- -0.60645 -0.60402 -0.59679 -0.58697 -0.58556 Alpha occ. eigenvalues -- -0.56448 -0.54782 -0.52260 -0.51251 -0.50389 Alpha occ. eigenvalues -- -0.46315 -0.44542 -0.43761 -0.42822 -0.37056 Alpha occ. eigenvalues -- -0.35955 -0.33806 -0.32309 Alpha virt. eigenvalues -- 0.05497 0.06391 0.06725 0.06938 0.07127 Alpha virt. eigenvalues -- 0.07712 0.08158 0.08669 0.09567 0.09804 Alpha virt. eigenvalues -- 0.10333 0.10434 0.10639 0.11400 0.12040 Alpha virt. eigenvalues -- 0.12450 0.12899 0.13283 0.13752 0.14226 Alpha virt. eigenvalues -- 0.14580 0.15037 0.15469 0.16149 0.16682 Alpha virt. eigenvalues -- 0.17316 0.17843 0.18233 0.18747 0.19016 Alpha virt. eigenvalues -- 0.20005 0.20126 0.20375 0.20845 0.21574 Alpha virt. eigenvalues -- 0.21913 0.22147 0.22731 0.23124 0.23318 Alpha virt. eigenvalues -- 0.24204 0.24537 0.24665 0.24809 0.25285 Alpha virt. eigenvalues -- 0.25873 0.26495 0.27028 0.27094 0.27428 Alpha virt. eigenvalues -- 0.27771 0.28084 0.28565 0.29463 0.29932 Alpha virt. eigenvalues -- 0.30322 0.30998 0.31092 0.31893 0.32203 Alpha virt. eigenvalues -- 0.32591 0.33027 0.33490 0.33668 0.34427 Alpha virt. eigenvalues -- 0.34856 0.35424 0.35713 0.36292 0.36946 Alpha virt. eigenvalues -- 0.37202 0.38176 0.38686 0.39218 0.39939 Alpha virt. eigenvalues -- 0.40483 0.41027 0.41534 0.42256 0.42615 Alpha virt. eigenvalues -- 0.43268 0.44491 0.44651 0.44963 0.45084 Alpha virt. eigenvalues -- 0.45965 0.46193 0.46950 0.47246 0.48445 Alpha virt. eigenvalues -- 0.49394 0.50073 0.50319 0.50610 0.51160 Alpha virt. eigenvalues -- 0.52252 0.52867 0.53612 0.54089 0.54366 Alpha virt. eigenvalues -- 0.55535 0.56982 0.58112 0.59496 0.61565 Alpha virt. eigenvalues -- 0.61948 0.62790 0.63328 0.66035 0.67044 Alpha virt. eigenvalues -- 0.68030 0.68706 0.68875 0.69342 0.70407 Alpha virt. eigenvalues -- 0.71146 0.71975 0.73265 0.73826 0.74263 Alpha virt. eigenvalues -- 0.75184 0.75385 0.76684 0.76942 0.77557 Alpha virt. eigenvalues -- 0.78034 0.78693 0.79549 0.80094 0.80937 Alpha virt. eigenvalues -- 0.81093 0.81609 0.82322 0.82710 0.82979 Alpha virt. eigenvalues -- 0.83902 0.84323 0.84740 0.84984 0.85484 Alpha virt. eigenvalues -- 0.85765 0.86371 0.87308 0.88226 0.88593 Alpha virt. eigenvalues -- 0.88971 0.90177 0.90854 0.91952 0.92524 Alpha virt. eigenvalues -- 0.93994 0.94285 0.94586 0.95528 0.95863 Alpha virt. eigenvalues -- 0.96482 0.97950 0.98456 0.99230 0.99688 Alpha virt. eigenvalues -- 0.99864 1.00186 1.01360 1.02321 1.03104 Alpha virt. eigenvalues -- 1.03728 1.04151 1.04777 1.06089 1.06425 Alpha virt. eigenvalues -- 1.07105 1.08116 1.08822 1.08914 1.09983 Alpha virt. eigenvalues -- 1.11203 1.13441 1.14120 1.14344 1.15856 Alpha virt. eigenvalues -- 1.17391 1.19065 1.19410 1.21189 1.21618 Alpha virt. eigenvalues -- 1.23841 1.25197 1.25753 1.26682 1.28597 Alpha virt. eigenvalues -- 1.30516 1.32696 1.33350 1.33374 1.34300 Alpha virt. eigenvalues -- 1.35258 1.37322 1.37707 1.39482 1.39800 Alpha virt. eigenvalues -- 1.40375 1.40675 1.41539 1.42214 1.43299 Alpha virt. eigenvalues -- 1.44340 1.46090 1.46700 1.47446 1.49131 Alpha virt. eigenvalues -- 1.49625 1.50740 1.51376 1.51874 1.52890 Alpha virt. eigenvalues -- 1.53434 1.54111 1.54438 1.56170 1.56985 Alpha virt. eigenvalues -- 1.57124 1.58123 1.58333 1.59590 1.59792 Alpha virt. eigenvalues -- 1.60401 1.61084 1.61794 1.62212 1.63432 Alpha virt. eigenvalues -- 1.64787 1.65306 1.65874 1.68812 1.69485 Alpha virt. eigenvalues -- 1.70360 1.71639 1.72392 1.72854 1.74703 Alpha virt. eigenvalues -- 1.75499 1.76473 1.77203 1.78916 1.79174 Alpha virt. eigenvalues -- 1.80117 1.81766 1.83756 1.84557 1.84889 Alpha virt. eigenvalues -- 1.86342 1.88879 1.89899 1.90729 1.92466 Alpha virt. eigenvalues -- 1.93528 1.95520 1.96658 1.98703 2.00300 Alpha virt. eigenvalues -- 2.03935 2.05762 2.06597 2.08020 2.08856 Alpha virt. eigenvalues -- 2.10399 2.11265 2.13166 2.16671 2.18369 Alpha virt. eigenvalues -- 2.21178 2.21639 2.22973 2.24458 2.25847 Alpha virt. eigenvalues -- 2.26297 2.28957 2.31129 2.32766 2.34553 Alpha virt. eigenvalues -- 2.41123 2.43025 2.44481 2.44948 2.47181 Alpha virt. eigenvalues -- 2.49476 2.51127 2.52414 2.56761 2.57770 Alpha virt. eigenvalues -- 2.59020 2.60742 2.63990 2.66271 2.68985 Alpha virt. eigenvalues -- 2.70486 2.72164 2.74119 2.74416 2.77964 Alpha virt. eigenvalues -- 2.85737 2.90641 2.91324 2.92480 2.93589 Alpha virt. eigenvalues -- 2.95744 2.97332 2.97789 3.00994 3.01494 Alpha virt. eigenvalues -- 3.03311 3.06573 3.07168 3.07366 3.07750 Alpha virt. eigenvalues -- 3.09572 3.10639 3.14048 3.16697 3.19330 Alpha virt. eigenvalues -- 3.19887 3.20866 3.24281 3.24634 3.25196 Alpha virt. eigenvalues -- 3.27850 3.30444 3.30821 3.31011 3.32977 Alpha virt. eigenvalues -- 3.33662 3.34349 3.35016 3.36806 3.39225 Alpha virt. eigenvalues -- 3.41654 3.41849 3.42857 3.47755 3.49404 Alpha virt. eigenvalues -- 3.50275 3.51367 3.51763 3.53276 3.55335 Alpha virt. eigenvalues -- 3.57560 3.58889 3.59625 3.60764 3.61478 Alpha virt. eigenvalues -- 3.64556 3.66126 3.67135 3.68387 3.68694 Alpha virt. eigenvalues -- 3.68953 3.69886 3.70827 3.72752 3.73655 Alpha virt. eigenvalues -- 3.75273 3.75808 3.76929 3.78457 3.79372 Alpha virt. eigenvalues -- 3.81972 3.84325 3.84868 3.85055 3.86008 Alpha virt. eigenvalues -- 3.86328 3.88251 3.88985 3.90500 3.92192 Alpha virt. eigenvalues -- 3.92491 3.92956 3.94492 3.95666 3.97075 Alpha virt. eigenvalues -- 3.97584 3.97997 3.99266 3.99602 4.01101 Alpha virt. eigenvalues -- 4.01360 4.02032 4.02752 4.03569 4.04266 Alpha virt. eigenvalues -- 4.05690 4.06441 4.07546 4.09794 4.10553 Alpha virt. eigenvalues -- 4.10838 4.12272 4.13332 4.14330 4.15290 Alpha virt. eigenvalues -- 4.15906 4.16384 4.17098 4.18694 4.22352 Alpha virt. eigenvalues -- 4.22569 4.23967 4.27043 4.28107 4.29048 Alpha virt. eigenvalues -- 4.29822 4.32841 4.32938 4.33606 4.35081 Alpha virt. eigenvalues -- 4.35584 4.36549 4.38405 4.39559 4.43800 Alpha virt. eigenvalues -- 4.45439 4.46445 4.52555 4.54066 4.54942 Alpha virt. eigenvalues -- 4.61787 4.70248 4.79434 4.81737 4.87986 Alpha virt. eigenvalues -- 4.91819 4.95414 4.96146 5.02295 5.21914 Alpha virt. eigenvalues -- 5.22786 5.25446 5.33333 5.56414 5.61934 Alpha virt. eigenvalues -- 5.64343 5.65611 5.67608 5.73599 5.74721 Alpha virt. eigenvalues -- 5.77984 5.79318 5.93738 5.99024 6.06867 Alpha virt. eigenvalues -- 6.18147 6.32680 6.38254 6.65821 6.81985 Alpha virt. eigenvalues -- 7.39139 7.41393 7.44670 7.44760 7.53352 Alpha virt. eigenvalues -- 7.56834 7.62317 7.64906 7.66119 7.79455 Alpha virt. eigenvalues -- 7.84010 7.84791 7.86905 7.87219 8.03835 Alpha virt. eigenvalues -- 24.86561 24.92601 25.09496 25.12960 25.15765 Alpha virt. eigenvalues -- 25.17260 25.19044 25.19189 25.24484 25.26949 Alpha virt. eigenvalues -- 25.28191 25.29203 25.29434 25.35839 37.12939 Alpha virt. eigenvalues -- 51.71784 51.78166 51.82332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.175571 0.364560 0.214862 -1.570165 0.032381 1.970147 2 O 0.364560 8.252725 0.013292 0.009737 0.000886 -0.080119 3 N 0.214862 0.013292 7.069836 0.190002 0.030659 -0.154466 4 C -1.570165 0.009737 0.190002 7.780906 0.339326 -2.214008 5 O 0.032381 0.000886 0.030659 0.339326 8.226942 0.107979 6 C 1.970147 -0.080119 -0.154466 -2.214008 0.107979 10.115506 7 H -0.024868 0.000135 0.005691 -0.063694 -0.005325 0.494226 8 C -3.318116 0.074618 0.092796 1.735879 -0.088961 -3.555227 9 H -0.102908 -0.004203 0.001410 0.001337 0.000096 -0.055981 10 C -1.356438 0.071706 -0.302724 -0.689213 -0.136662 -0.348041 11 C 1.634771 -0.130174 -0.011226 -0.991062 0.033131 1.256109 12 C -0.071509 -0.032728 -0.063109 -0.063567 -0.002246 -0.015700 13 C 0.032908 -0.005892 0.015854 0.057842 0.001477 0.019981 14 C -0.229305 0.012379 -0.153869 -0.212338 0.031669 -0.196564 15 C -0.882254 0.031832 0.010425 1.394314 0.004206 -1.089143 16 H 0.008384 0.000040 0.004247 0.026372 -0.015538 0.001456 17 H 0.000306 -0.000007 0.000712 0.000654 0.000077 -0.000006 18 H -0.000156 0.000011 0.000679 0.000175 0.000012 -0.000050 19 H 0.000835 0.000019 0.000873 0.000645 -0.000013 0.000069 20 H 0.017978 -0.008576 0.009755 -0.003648 0.000271 0.004175 21 C -0.445871 -0.011834 -0.021756 0.197668 0.043375 -1.412474 22 H -0.020322 0.001085 0.001331 -0.002287 -0.000343 0.014575 23 C 0.297441 -0.046248 -0.006032 -0.300425 -0.013798 1.964360 24 H -0.018975 -0.000016 0.000363 0.002030 0.000049 -0.009403 25 O -0.041968 0.000754 -0.023573 0.010021 0.000746 -0.073374 26 C -0.372752 -0.003469 0.198670 0.358528 -0.028967 -2.412979 27 C 0.099610 0.019192 -0.135817 -0.392410 -0.048395 1.705852 28 H -0.004897 -0.000194 0.002158 -0.009667 0.000183 -0.022126 29 H 0.006509 0.000028 -0.002147 -0.011331 -0.000141 0.018424 7 8 9 10 11 12 1 C -0.024868 -3.318116 -0.102908 -1.356438 1.634771 -0.071509 2 O 0.000135 0.074618 -0.004203 0.071706 -0.130174 -0.032728 3 N 0.005691 0.092796 0.001410 -0.302724 -0.011226 -0.063109 4 C -0.063694 1.735879 0.001337 -0.689213 -0.991062 -0.063567 5 O -0.005325 -0.088961 0.000096 -0.136662 0.033131 -0.002246 6 C 0.494226 -3.555227 -0.055981 -0.348041 1.256109 -0.015700 7 H 0.494811 -0.015015 -0.004355 -0.001236 -0.004287 0.000030 8 C -0.015015 10.838289 0.556884 0.216679 -1.562061 -0.111693 9 H -0.004355 0.556884 0.492171 -0.002188 0.002465 0.000482 10 C -0.001236 0.216679 -0.002188 12.689263 -2.095666 0.945629 11 C -0.004287 -1.562061 0.002465 -2.095666 10.544744 -0.671573 12 C 0.000030 -0.111693 0.000482 0.945629 -0.671573 6.967519 13 C -0.000044 -0.013508 -0.000061 -1.317273 0.634913 -0.105761 14 C 0.000851 0.193668 0.000114 1.674444 -1.299293 1.101251 15 C 0.004760 1.268286 -0.003340 -3.428548 -1.628017 -1.870671 16 H 0.000009 -0.003726 0.000001 -0.079986 0.019200 -0.007693 17 H -0.000000 0.000009 0.000000 0.022578 -0.003214 0.009755 18 H 0.000000 0.000037 -0.000000 0.003938 0.000225 -0.048582 19 H 0.000000 -0.000169 0.000000 0.013150 -0.053042 0.434954 20 H 0.000001 0.000580 -0.000005 -0.084954 0.490740 -0.095697 21 C 0.024009 1.674137 -0.024157 -0.460636 -0.731722 -0.046705 22 H -0.000005 -0.008286 0.000069 0.003987 0.010333 0.000592 23 C -0.020415 -2.178733 0.004221 0.368621 0.509178 0.021439 24 H 0.000047 0.012999 -0.004323 -0.000514 -0.002900 -0.000182 25 O -0.004080 -0.084137 -0.003775 0.005224 -0.001499 -0.000237 26 C 0.022323 2.174065 -0.014002 -0.339944 -0.444929 0.022296 27 C -0.035276 -1.484838 0.019262 0.651990 0.636289 -0.006187 28 H 0.000029 0.025787 -0.000020 -0.020189 -0.008920 0.000183 29 H -0.004204 -0.025904 0.000109 0.003660 0.001821 -0.000024 13 14 15 16 17 18 1 C 0.032908 -0.229305 -0.882254 0.008384 0.000306 -0.000156 2 O -0.005892 0.012379 0.031832 0.000040 -0.000007 0.000011 3 N 0.015854 -0.153869 0.010425 0.004247 0.000712 0.000679 4 C 0.057842 -0.212338 1.394314 0.026372 0.000654 0.000175 5 O 0.001477 0.031669 0.004206 -0.015538 0.000077 0.000012 6 C 0.019981 -0.196564 -1.089143 0.001456 -0.000006 -0.000050 7 H -0.000044 0.000851 0.004760 0.000009 -0.000000 0.000000 8 C -0.013508 0.193668 1.268286 -0.003726 0.000009 0.000037 9 H -0.000061 0.000114 -0.003340 0.000001 0.000000 -0.000000 10 C -1.317273 1.674444 -3.428548 -0.079986 0.022578 0.003938 11 C 0.634913 -1.299293 -1.628017 0.019200 -0.003214 0.000225 12 C -0.105761 1.101251 -1.870671 -0.007693 0.009755 -0.048582 13 C 5.601494 -0.452379 1.173706 0.016997 -0.061194 0.445910 14 C -0.452379 9.254710 -3.440648 -0.079794 0.413599 -0.052258 15 C 1.173706 -3.440648 13.508716 0.469750 -0.025727 0.008971 16 H 0.016997 -0.079794 0.469750 0.525808 -0.005393 -0.000236 17 H -0.061194 0.413599 -0.025727 -0.005393 0.551888 -0.005003 18 H 0.445910 -0.052258 0.008971 -0.000236 -0.005003 0.549562 19 H -0.050310 0.009041 0.001653 0.000065 -0.000234 -0.005054 20 H 0.018368 -0.010546 0.030852 -0.000201 0.000055 -0.000208 21 C 0.006360 0.090902 0.969272 -0.009398 0.000026 0.000051 22 H 0.000135 0.000978 -0.011875 0.000017 0.000003 -0.000000 23 C -0.001385 -0.070546 -0.674225 0.002433 0.000016 -0.000014 24 H 0.000017 -0.000116 0.002597 0.000001 -0.000000 0.000000 25 O -0.000005 -0.001588 -0.001919 0.000052 -0.000000 0.000000 26 C -0.002601 0.191797 0.638565 -0.005489 -0.000044 0.000011 27 C -0.006930 -0.222521 -0.952176 0.011805 0.000034 -0.000040 28 H 0.000296 0.004652 0.022046 -0.000229 0.000010 0.000000 29 H -0.000004 -0.001336 -0.005882 0.000022 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000835 0.017978 -0.445871 -0.020322 0.297441 -0.018975 2 O 0.000019 -0.008576 -0.011834 0.001085 -0.046248 -0.000016 3 N 0.000873 0.009755 -0.021756 0.001331 -0.006032 0.000363 4 C 0.000645 -0.003648 0.197668 -0.002287 -0.300425 0.002030 5 O -0.000013 0.000271 0.043375 -0.000343 -0.013798 0.000049 6 C 0.000069 0.004175 -1.412474 0.014575 1.964360 -0.009403 7 H 0.000000 0.000001 0.024009 -0.000005 -0.020415 0.000047 8 C -0.000169 0.000580 1.674137 -0.008286 -2.178733 0.012999 9 H 0.000000 -0.000005 -0.024157 0.000069 0.004221 -0.004323 10 C 0.013150 -0.084954 -0.460636 0.003987 0.368621 -0.000514 11 C -0.053042 0.490740 -0.731722 0.010333 0.509178 -0.002900 12 C 0.434954 -0.095697 -0.046705 0.000592 0.021439 -0.000182 13 C -0.050310 0.018368 0.006360 0.000135 -0.001385 0.000017 14 C 0.009041 -0.010546 0.090902 0.000978 -0.070546 -0.000116 15 C 0.001653 0.030852 0.969272 -0.011875 -0.674225 0.002597 16 H 0.000065 -0.000201 -0.009398 0.000017 0.002433 0.000001 17 H -0.000234 0.000055 0.000026 0.000003 0.000016 -0.000000 18 H -0.005054 -0.000208 0.000051 -0.000000 -0.000014 0.000000 19 H 0.549323 -0.005432 -0.000010 -0.000000 -0.000013 0.000000 20 H -0.005432 0.506908 0.001266 0.000004 -0.000805 -0.000000 21 C -0.000010 0.001266 8.987734 0.390667 -2.800561 0.015737 22 H -0.000000 0.000004 0.390667 0.471150 0.000783 -0.002967 23 C -0.000013 -0.000805 -2.800561 0.000783 8.641930 0.394195 24 H 0.000000 -0.000000 0.015737 -0.002967 0.394195 0.487775 25 O 0.000000 -0.000012 -0.023221 0.002274 0.203354 -0.050808 26 C -0.000008 0.000459 2.111141 -0.019901 -2.552075 0.036570 27 C 0.000028 -0.000515 -2.414436 0.015463 2.149494 -0.023257 28 H -0.000000 0.000002 0.020114 -0.003645 -0.033939 0.000131 29 H 0.000000 -0.000000 -0.027420 0.000085 0.046473 -0.000308 25 26 27 28 29 1 C -0.041968 -0.372752 0.099610 -0.004897 0.006509 2 O 0.000754 -0.003469 0.019192 -0.000194 0.000028 3 N -0.023573 0.198670 -0.135817 0.002158 -0.002147 4 C 0.010021 0.358528 -0.392410 -0.009667 -0.011331 5 O 0.000746 -0.028967 -0.048395 0.000183 -0.000141 6 C -0.073374 -2.412979 1.705852 -0.022126 0.018424 7 H -0.004080 0.022323 -0.035276 0.000029 -0.004204 8 C -0.084137 2.174065 -1.484838 0.025787 -0.025904 9 H -0.003775 -0.014002 0.019262 -0.000020 0.000109 10 C 0.005224 -0.339944 0.651990 -0.020189 0.003660 11 C -0.001499 -0.444929 0.636289 -0.008920 0.001821 12 C -0.000237 0.022296 -0.006187 0.000183 -0.000024 13 C -0.000005 -0.002601 -0.006930 0.000296 -0.000004 14 C -0.001588 0.191797 -0.222521 0.004652 -0.001336 15 C -0.001919 0.638565 -0.952176 0.022046 -0.005882 16 H 0.000052 -0.005489 0.011805 -0.000229 0.000022 17 H -0.000000 -0.000044 0.000034 0.000010 0.000000 18 H 0.000000 0.000011 -0.000040 0.000000 -0.000000 19 H 0.000000 -0.000008 0.000028 -0.000000 0.000000 20 H -0.000012 0.000459 -0.000515 0.000002 -0.000000 21 C -0.023221 2.111141 -2.414436 0.020114 -0.027420 22 H 0.002274 -0.019901 0.015463 -0.003645 0.000085 23 C 0.203354 -2.552075 2.149494 -0.033939 0.046473 24 H -0.050808 0.036570 -0.023257 0.000131 -0.000308 25 O 8.227168 0.159035 0.042434 0.002064 -0.048882 26 C 0.159035 9.205883 -3.057279 0.016209 0.367894 27 C 0.042434 -3.057279 8.949147 0.382069 0.030159 28 H 0.002064 0.016209 0.382069 0.485376 -0.002985 29 H -0.048882 0.367894 0.030159 -0.002985 0.489904 Mulliken charges: 1 1 C 0.604239 2 O -0.529541 3 N 0.011103 4 C 0.418378 5 O -0.513079 6 C -0.033200 7 H 0.135883 8 C -0.414341 9 H 0.140697 10 C -0.006655 11 C -0.134333 12 C -0.290268 13 C -0.008911 14 C -0.556955 15 C 0.474474 16 H 0.121025 17 H 0.101101 18 H 0.102021 19 H 0.103629 20 H 0.129184 21 C -0.102259 22 H 0.156101 23 C 0.095275 24 H 0.161259 25 O -0.294046 26 C -0.249011 27 C 0.067246 28 H 0.145500 29 H 0.165482 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.604239 2 O -0.529541 3 N 0.011103 4 C 0.418378 5 O -0.513079 6 C 0.102684 8 C -0.273644 10 C -0.006655 11 C -0.005149 12 C -0.186638 13 C 0.093110 14 C -0.455854 15 C 0.595499 21 C 0.053842 23 C 0.256535 25 O -0.294046 26 C -0.083529 27 C 0.212746 Electronic spatial extent (au): = 3914.1693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1766 Y= -0.5240 Z= 1.5660 Tot= 2.7321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.2757 YY= -108.6882 ZZ= -106.5449 XY= 0.2112 XZ= -4.5069 YZ= -7.8417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5605 YY= -5.8519 ZZ= -3.7086 XY= 0.2112 XZ= -4.5069 YZ= -7.8417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.3213 YYY= -18.9454 ZZZ= -1.4508 XYY= 17.4016 XXY= 9.7162 XXZ= -2.9540 XZZ= 18.9438 YZZ= 14.9110 YYZ= 10.8326 XYZ= 18.0965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3584.9548 YYYY= -1001.8272 ZZZZ= -661.9110 XXXY= -18.2579 XXXZ= -104.1573 YYYX= -2.3142 YYYZ= -38.3366 ZZZX= -7.6072 ZZZY= 6.6768 XXYY= -673.9665 XXZZ= -754.2611 YYZZ= -277.3400 XXYZ= -0.2396 YYXZ= -3.4101 ZZXY= 15.8614 N-N= 1.308343597338D+03 E-N=-4.525440529759D+03 KE= 8.146445990035D+02 B after Tr= 0.016821 0.004904 0.005195 Rot= 0.999999 -0.000272 -0.000568 -0.001413 Ang= -0.18 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 O,4,B4,3,A3,1,D2,0 C,4,B5,5,A4,3,D3,0 H,6,B6,4,A5,5,D4,0 C,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 C,3,B9,1,A8,2,D7,0 C,10,B10,3,A9,1,D8,0 C,11,B11,10,A10,3,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,3,A13,1,D12,0 H,15,B15,10,A14,3,D13,0 H,14,B16,15,A15,10,D14,0 H,13,B17,12,A16,11,D15,0 H,12,B18,11,A17,10,D16,0 H,11,B19,10,A18,3,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 C,21,B22,22,A21,1,D20,0 H,23,B23,21,A22,22,D21,0 O,23,B24,21,A23,22,D22,0 C,25,B25,23,A24,21,D23,0 C,21,B26,22,A25,23,D24,0 H,27,B27,21,A26,22,D25,0 H,26,B28,27,A27,21,D26,0 Variables: B1=1.21617561 B2=1.41109042 B3=1.41285391 B4=1.21563455 B5=1.48463685 B6=1.08342722 B7=1.48446466 B8=1.08352055 B9=1.41625435 B10=1.3975873 B11=1.39427169 B12=1.39567373 B13=1.39610951 B14=1.39831265 B15=1.0836631 B16=1.08542271 B17=1.08522478 B18=1.08535551 B19=1.08310888 B20=2.8209217 B21=1.08169174 B22=1.42142 B23=1.08219907 B24=1.37683358 B25=1.37487448 B26=1.37943615 B27=1.08120435 B28=1.08218367 A1=125.35146882 A2=110.97939797 A3=125.09051157 A4=128.627005 A5=119.07840424 A6=128.35580326 A7=119.05732677 A8=124.52770354 A9=119.90802893 A10=119.36880758 A11=120.5122844 A12=119.69315711 A13=119.56387619 A14=119.87247428 A15=119.47942724 A16=120.16745268 A17=119.37087112 A18=119.79005785 A19=106.87565627 A20=86.8556531 A21=125.64543157 A22=127.69959982 A23=108.4524767 A24=102.92716655 A25=127.95436909 A26=127.99871907 A27=127.88389828 D1=175.23873365 D2=-174.57933301 D3=178.46275302 D4=27.15599846 D5=-177.62664009 D6=-27.807388 D7=-6.25705558 D8=43.93478041 D9=-179.18751594 D10=-0.71216995 D11=0.12339554 D12=-135.92268966 D13=-1.52567271 D14=179.55753501 D15=-179.6218153 D16=179.69066477 D17=0.28196102 D18=-100.21523348 D19=33.00591129 D20=68.50218349 D21=25.04352496 D22=171.01272814 D23=28.44952406 D24=-169.05575078 D25=-0.84425506 D26=164.41215717 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-20\FTS\RMP2-FC\6-311+G(2d,p)\C14H11N1O3\BESSELMAN\1 1-Apr-2024\0\\#N MP2/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) Geom =Connectivity freq\\C14H11O3N endo transition state (MP2)\\0,1\C,-0.06 52319051,-0.0590953451,-0.0208425963\O,-0.0579200049,-0.050997151,1.19 52840685\N,1.0807445923,-0.0679901601,-0.8441498984\C,0.724160088,-0.1 855286939,-2.2062028959\O,1.5091804185,-0.3123723389,-3.125670744\C,-0 .7565389594,-0.090777965,-2.2581567429\H,-1.2854223728,-0.5565394686,- 3.081055945\C,-1.2336787526,-0.013529924,-0.9353321233\H,-2.182903238, -0.4113104621,-0.596569227\C,2.4097846031,0.0583959321,-0.3714389898\C ,2.8179602913,-0.6543741983,0.759313687\C,4.1240448288,-0.5084561065,1 .2249794828\C,5.0230961629,0.3287944668,0.5626930449\C,4.6095498351,1. 0270962172,-0.5732980922\C,3.3031044591,0.9002953962,-1.0411129324\H,2 .9818911815,1.430643808,-1.9298639129\H,5.3042681467,1.6752800712,-1.0 980519473\H,6.0401673312,0.4334849441,0.926449794\H,4.4395749219,-1.05 80936618,2.1060787442\H,2.1167243998,-1.3048603754,1.2675073595\C,-0.5 410047525,2.5934735699,-0.85457973\H,0.0076589491,2.9049528776,0.02405 88745\C,-1.8152007303,1.9635062788,-0.8553769916\H,-2.5834343088,2.023 1849271,-0.0955016989\O,-2.2721013307,1.9059971126,-2.1529151418\C,-1. 1101532308,1.8588089025,-2.8863520712\C,-0.0903363359,2.5261007021,-2. 1565793343\H,0.8885568872,2.7841001864,-2.5363255301\H,-1.2398108081,1 .8163968972,-3.9599030145\\Version=ES64L-G16RevC.01\State=1-A\HF=-815. 7315574\MP2=-818.5990506\RMSD=8.298e-09\RMSF=1.219e-05\Dipole=-0.43771 47,0.7041129,-0.1677865\PG=C01 [X(C14H11N1O3)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 2 days 19 hours 18 minutes 24.4 seconds. Elapsed time: 0 days 4 hours 14 minutes 11.5 seconds. File lengths (MBytes): RWF= 123871 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 11 10:59:13 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-311+G(2d,p) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=1,14=-4,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3,76=2/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.chk" ------------------------------------- C14H11O3N endo transition state (MP2) ------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0652319051,-0.0590953451,-0.0208425963 O,0,-0.0579200049,-0.050997151,1.1952840685 N,0,1.0807445923,-0.0679901601,-0.8441498984 C,0,0.724160088,-0.1855286939,-2.2062028959 O,0,1.5091804185,-0.3123723389,-3.125670744 C,0,-0.7565389594,-0.090777965,-2.2581567429 H,0,-1.2854223728,-0.5565394686,-3.081055945 C,0,-1.2336787526,-0.013529924,-0.9353321233 H,0,-2.182903238,-0.4113104621,-0.596569227 C,0,2.4097846031,0.0583959321,-0.3714389898 C,0,2.8179602913,-0.6543741983,0.759313687 C,0,4.1240448288,-0.5084561065,1.2249794828 C,0,5.0230961629,0.3287944668,0.5626930449 C,0,4.6095498351,1.0270962172,-0.5732980922 C,0,3.3031044591,0.9002953962,-1.0411129324 H,0,2.9818911815,1.430643808,-1.9298639129 H,0,5.3042681467,1.6752800712,-1.0980519473 H,0,6.0401673312,0.4334849441,0.926449794 H,0,4.4395749219,-1.0580936618,2.1060787442 H,0,2.1167243998,-1.3048603754,1.2675073595 C,0,-0.5410047525,2.5934735699,-0.85457973 H,0,0.0076589491,2.9049528776,0.0240588745 C,0,-1.8152007303,1.9635062788,-0.8553769916 H,0,-2.5834343088,2.0231849271,-0.0955016989 O,0,-2.2721013307,1.9059971126,-2.1529151418 C,0,-1.1101532308,1.8588089025,-2.8863520712 C,0,-0.0903363359,2.5261007021,-2.1565793343 H,0,0.8885568872,2.7841001864,-2.5363255301 H,0,-1.2398108081,1.8163968972,-3.9599030145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2162 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4845 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4129 calculate D2E/DX2 analytically ! ! R5 R(3,10) 1.4163 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.2156 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4846 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0834 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4084 calculate D2E/DX2 analytically ! ! R10 R(6,26) 2.0786 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0835 calculate D2E/DX2 analytically ! ! R12 R(8,23) 2.0623 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.3976 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.3983 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3943 calculate D2E/DX2 analytically ! ! R16 R(11,20) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3957 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.0854 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3961 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.0852 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3935 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0854 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0837 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0817 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.4214 calculate D2E/DX2 analytically ! ! R26 R(21,27) 1.3794 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0822 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.3768 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3749 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.4205 calculate D2E/DX2 analytically ! ! R31 R(26,29) 1.0822 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.3515 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 128.3558 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 106.26 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 110.9794 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 124.5277 calculate D2E/DX2 analytically ! ! A6 A(4,3,10) 124.4747 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 125.0905 calculate D2E/DX2 analytically ! ! A8 A(3,4,6) 106.2688 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 128.627 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 119.0784 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 107.9702 calculate D2E/DX2 analytically ! ! A12 A(4,6,26) 103.8928 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 124.8617 calculate D2E/DX2 analytically ! ! A14 A(7,6,26) 95.1994 calculate D2E/DX2 analytically ! ! A15 A(8,6,26) 100.0661 calculate D2E/DX2 analytically ! ! A16 A(1,8,6) 108.0756 calculate D2E/DX2 analytically ! ! A17 A(1,8,9) 119.0573 calculate D2E/DX2 analytically ! ! A18 A(1,8,23) 103.1492 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 124.7727 calculate D2E/DX2 analytically ! ! A20 A(6,8,23) 100.6334 calculate D2E/DX2 analytically ! ! A21 A(9,8,23) 95.3241 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 119.908 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 119.5639 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 120.5279 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 119.3688 calculate D2E/DX2 analytically ! ! A26 A(10,11,20) 119.7901 calculate D2E/DX2 analytically ! ! A27 A(12,11,20) 120.839 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 120.5123 calculate D2E/DX2 analytically ! ! A29 A(11,12,19) 119.3709 calculate D2E/DX2 analytically ! ! A30 A(13,12,19) 120.1156 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 119.6932 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 120.1675 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 120.1389 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 120.3561 calculate D2E/DX2 analytically ! ! A35 A(13,14,17) 120.1643 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 119.4794 calculate D2E/DX2 analytically ! ! A37 A(10,15,14) 119.5358 calculate D2E/DX2 analytically ! ! A38 A(10,15,16) 119.8725 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 120.5778 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 125.6454 calculate D2E/DX2 analytically ! ! A41 A(22,21,27) 127.9544 calculate D2E/DX2 analytically ! ! A42 A(23,21,27) 105.7054 calculate D2E/DX2 analytically ! ! A43 A(8,23,21) 99.9111 calculate D2E/DX2 analytically ! ! A44 A(8,23,24) 106.2754 calculate D2E/DX2 analytically ! ! A45 A(8,23,25) 90.9737 calculate D2E/DX2 analytically ! ! A46 A(21,23,24) 127.6996 calculate D2E/DX2 analytically ! ! A47 A(21,23,25) 108.4525 calculate D2E/DX2 analytically ! ! A48 A(24,23,25) 115.3692 calculate D2E/DX2 analytically ! ! A49 A(23,25,26) 102.9272 calculate D2E/DX2 analytically ! ! A50 A(6,26,25) 90.8448 calculate D2E/DX2 analytically ! ! A51 A(6,26,27) 99.3928 calculate D2E/DX2 analytically ! ! A52 A(6,26,29) 106.4653 calculate D2E/DX2 analytically ! ! A53 A(25,26,27) 108.4547 calculate D2E/DX2 analytically ! ! A54 A(25,26,29) 115.4226 calculate D2E/DX2 analytically ! ! A55 A(27,26,29) 127.8839 calculate D2E/DX2 analytically ! ! A56 A(21,27,26) 105.8603 calculate D2E/DX2 analytically ! ! A57 A(21,27,28) 127.9987 calculate D2E/DX2 analytically ! ! A58 A(26,27,28) 125.566 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 175.2387 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) -6.2571 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -6.6997 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,10) 171.8045 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,6) -177.9949 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) -27.8074 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,23) 76.0088 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,6) 4.0214 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) 154.2089 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,23) -101.975 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) -174.5793 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,6) 6.6716 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 6.9155 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,6) -171.8335 calculate D2E/DX2 analytically ! ! D15 D(1,3,10,11) 43.9348 calculate D2E/DX2 analytically ! ! D16 D(1,3,10,15) -135.9227 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) -137.7594 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,15) 42.3831 calculate D2E/DX2 analytically ! ! D19 D(3,4,6,7) -154.1543 calculate D2E/DX2 analytically ! ! D20 D(3,4,6,8) -3.9335 calculate D2E/DX2 analytically ! ! D21 D(3,4,6,26) 101.7016 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 27.156 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 177.3768 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,26) -76.9882 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,1) -0.0509 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,9) -148.1084 calculate D2E/DX2 analytically ! ! D27 D(4,6,8,23) 107.6925 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,1) 148.0115 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,9) -0.0459 calculate D2E/DX2 analytically ! ! D30 D(7,6,8,23) -104.245 calculate D2E/DX2 analytically ! ! D31 D(26,6,8,1) -108.3479 calculate D2E/DX2 analytically ! ! D32 D(26,6,8,9) 103.5946 calculate D2E/DX2 analytically ! ! D33 D(26,6,8,23) -0.6045 calculate D2E/DX2 analytically ! ! D34 D(4,6,26,25) -147.9689 calculate D2E/DX2 analytically ! ! D35 D(4,6,26,27) -39.1044 calculate D2E/DX2 analytically ! ! D36 D(4,6,26,29) 95.1555 calculate D2E/DX2 analytically ! ! D37 D(7,6,26,25) 90.3476 calculate D2E/DX2 analytically ! ! D38 D(7,6,26,27) -160.7879 calculate D2E/DX2 analytically ! ! D39 D(7,6,26,29) -26.5281 calculate D2E/DX2 analytically ! ! D40 D(8,6,26,25) -36.4569 calculate D2E/DX2 analytically ! ! D41 D(8,6,26,27) 72.4076 calculate D2E/DX2 analytically ! ! D42 D(8,6,26,29) -153.3325 calculate D2E/DX2 analytically ! ! D43 D(1,8,23,21) 40.3093 calculate D2E/DX2 analytically ! ! D44 D(1,8,23,24) -93.9346 calculate D2E/DX2 analytically ! ! D45 D(1,8,23,25) 149.2343 calculate D2E/DX2 analytically ! ! D46 D(6,8,23,21) -71.2863 calculate D2E/DX2 analytically ! ! D47 D(6,8,23,24) 154.4698 calculate D2E/DX2 analytically ! ! D48 D(6,8,23,25) 37.6386 calculate D2E/DX2 analytically ! ! D49 D(9,8,23,21) 161.8224 calculate D2E/DX2 analytically ! ! D50 D(9,8,23,24) 27.5785 calculate D2E/DX2 analytically ! ! D51 D(9,8,23,25) -89.2526 calculate D2E/DX2 analytically ! ! D52 D(3,10,11,12) -179.1875 calculate D2E/DX2 analytically ! ! D53 D(3,10,11,20) 0.282 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,12) 0.6686 calculate D2E/DX2 analytically ! ! D55 D(15,10,11,20) -179.862 calculate D2E/DX2 analytically ! ! D56 D(3,10,15,14) 179.821 calculate D2E/DX2 analytically ! ! D57 D(3,10,15,16) -1.5257 calculate D2E/DX2 analytically ! ! D58 D(11,10,15,14) -0.0355 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,16) 178.6178 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,13) -0.7122 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,19) 179.6907 calculate D2E/DX2 analytically ! ! D62 D(20,11,12,13) 179.8241 calculate D2E/DX2 analytically ! ! D63 D(20,11,12,19) 0.2269 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,14) 0.1234 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,18) -179.6218 calculate D2E/DX2 analytically ! ! D66 D(19,12,13,14) 179.7176 calculate D2E/DX2 analytically ! ! D67 D(19,12,13,18) -0.0277 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,15) 0.5198 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,17) -179.6006 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) -179.7349 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,17) 0.1446 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,10) -0.5621 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,16) -179.2057 calculate D2E/DX2 analytically ! ! D74 D(17,14,15,10) 179.5575 calculate D2E/DX2 analytically ! ! D75 D(17,14,15,16) 0.9139 calculate D2E/DX2 analytically ! ! D76 D(22,21,23,8) -94.6005 calculate D2E/DX2 analytically ! ! D77 D(22,21,23,24) 25.0435 calculate D2E/DX2 analytically ! ! D78 D(22,21,23,25) 171.0127 calculate D2E/DX2 analytically ! ! D79 D(27,21,23,8) 76.4534 calculate D2E/DX2 analytically ! ! D80 D(27,21,23,24) -163.9026 calculate D2E/DX2 analytically ! ! D81 D(27,21,23,25) -17.9334 calculate D2E/DX2 analytically ! ! D82 D(22,21,27,26) 170.7549 calculate D2E/DX2 analytically ! ! D83 D(22,21,27,28) -0.8443 calculate D2E/DX2 analytically ! ! D84 D(23,21,27,26) -0.0228 calculate D2E/DX2 analytically ! ! D85 D(23,21,27,28) -171.6219 calculate D2E/DX2 analytically ! ! D86 D(8,23,25,26) -72.3367 calculate D2E/DX2 analytically ! ! D87 D(21,23,25,26) 28.4495 calculate D2E/DX2 analytically ! ! D88 D(24,23,25,26) 179.105 calculate D2E/DX2 analytically ! ! D89 D(23,25,26,6) 71.7377 calculate D2E/DX2 analytically ! ! D90 D(23,25,26,27) -28.4567 calculate D2E/DX2 analytically ! ! D91 D(23,25,26,29) -179.547 calculate D2E/DX2 analytically ! ! D92 D(6,26,27,21) -76.0699 calculate D2E/DX2 analytically ! ! D93 D(6,26,27,28) 95.7935 calculate D2E/DX2 analytically ! ! D94 D(25,26,27,21) 17.9991 calculate D2E/DX2 analytically ! ! D95 D(25,26,27,28) -170.1374 calculate D2E/DX2 analytically ! ! D96 D(29,26,27,21) 164.4122 calculate D2E/DX2 analytically ! ! D97 D(29,26,27,28) -23.7244 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.065232 -0.059095 -0.020843 2 8 0 -0.057920 -0.050997 1.195284 3 7 0 1.080745 -0.067990 -0.844150 4 6 0 0.724160 -0.185529 -2.206203 5 8 0 1.509180 -0.312372 -3.125671 6 6 0 -0.756539 -0.090778 -2.258157 7 1 0 -1.285422 -0.556539 -3.081056 8 6 0 -1.233679 -0.013530 -0.935332 9 1 0 -2.182903 -0.411310 -0.596569 10 6 0 2.409785 0.058396 -0.371439 11 6 0 2.817960 -0.654374 0.759314 12 6 0 4.124045 -0.508456 1.224979 13 6 0 5.023096 0.328794 0.562693 14 6 0 4.609550 1.027096 -0.573298 15 6 0 3.303104 0.900295 -1.041113 16 1 0 2.981891 1.430644 -1.929864 17 1 0 5.304268 1.675280 -1.098052 18 1 0 6.040167 0.433485 0.926450 19 1 0 4.439575 -1.058094 2.106079 20 1 0 2.116724 -1.304860 1.267507 21 6 0 -0.541005 2.593474 -0.854580 22 1 0 0.007659 2.904953 0.024059 23 6 0 -1.815201 1.963506 -0.855377 24 1 0 -2.583434 2.023185 -0.095502 25 8 0 -2.272101 1.905997 -2.152915 26 6 0 -1.110153 1.858809 -2.886352 27 6 0 -0.090336 2.526101 -2.156579 28 1 0 0.888557 2.784100 -2.536326 29 1 0 -1.239811 1.816397 -3.959903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.216176 0.000000 3 N 1.411090 2.335837 0.000000 4 C 2.326999 3.492830 1.412854 0.000000 5 O 3.490398 4.603778 2.334227 1.215635 0.000000 6 C 2.341897 3.523621 2.318522 1.484637 2.436220 7 H 3.331850 4.477658 3.292594 2.222935 2.805604 8 C 1.484465 2.433791 2.316859 2.340476 3.522807 9 H 2.222622 2.802877 3.290982 3.330603 4.476341 10 C 2.502485 2.925090 1.416254 2.503435 2.921361 11 C 3.045619 2.970660 2.435746 3.660342 4.113754 12 C 4.393636 4.207016 3.706344 4.841127 5.079776 13 C 5.136346 5.134310 4.204614 5.139277 5.134465 14 C 4.831004 5.106412 3.704732 4.385555 4.233329 15 C 3.647886 4.147640 2.432130 3.031073 3.005679 16 H 3.892126 4.604591 2.653118 2.790291 2.576225 17 H 5.744560 6.082145 4.576200 5.066359 4.739693 18 H 6.198056 6.123207 5.289837 6.201340 6.124200 19 H 5.080854 4.698005 4.578853 5.758598 6.042724 20 H 2.823599 2.511268 2.657480 3.906252 4.544684 21 C 2.820922 3.380612 3.116660 3.339219 4.219604 22 H 2.965284 3.180206 3.277757 3.877953 4.746214 23 C 2.801742 3.369194 3.537457 3.590464 4.624432 24 H 3.268457 3.513770 4.284821 4.502628 5.602343 25 O 3.643843 4.465743 4.105005 3.654436 4.490602 26 C 3.602966 4.627560 3.561345 2.829598 3.410603 27 C 3.353392 4.228176 3.134200 2.831749 3.399194 28 H 3.914221 4.781057 3.321869 2.992441 3.212576 29 H 4.518108 5.608920 4.317848 3.307620 3.575550 6 7 8 9 10 6 C 0.000000 7 H 1.083427 0.000000 8 C 1.408366 2.213971 0.000000 9 H 2.213172 2.645607 1.083521 0.000000 10 C 3.688843 4.623281 3.687543 4.622130 0.000000 11 C 4.711668 5.621011 4.438275 5.187112 1.397587 12 C 6.010557 6.914231 5.798026 6.565445 2.410096 13 C 6.444953 7.338810 6.442709 7.336080 2.788389 14 C 5.734396 6.599049 5.946200 6.943124 2.412073 15 C 4.352485 5.228605 4.629111 5.658110 1.398313 16 H 4.049489 4.846040 4.565716 5.643188 2.153847 17 H 6.418581 7.234455 6.754503 7.788651 3.394159 18 H 7.524080 8.408598 7.521628 8.405484 3.873614 19 H 6.854331 7.741674 6.521281 7.181911 3.391857 20 H 4.707435 5.571767 4.212510 4.770745 2.151859 21 C 3.036724 3.928605 2.698664 3.433821 3.920102 22 H 3.842774 4.826565 3.313441 4.022604 3.745599 23 C 2.703450 3.403666 2.062337 2.417011 4.659844 24 H 3.533194 4.153715 2.583672 2.517590 5.372967 25 O 2.509007 2.810528 2.499083 2.792863 5.339227 26 C 2.078596 2.429514 2.706915 3.398138 4.685748 27 C 2.702258 3.433010 3.041118 3.929485 3.940418 28 H 3.323950 4.022784 3.859248 4.838096 3.798728 29 H 2.601309 2.530865 3.535067 4.142960 5.411764 11 12 13 14 15 11 C 0.000000 12 C 1.394272 0.000000 13 C 2.422376 1.395674 0.000000 14 C 2.795173 2.414009 1.396110 0.000000 15 C 2.427735 2.791720 2.420161 1.393459 0.000000 16 H 3.406736 3.875263 3.404913 2.156941 1.083663 17 H 3.880570 3.399721 2.156422 1.085423 2.146742 18 H 3.404995 2.155899 1.085225 2.155988 3.403047 19 H 2.146252 1.085356 2.155457 3.399407 3.877070 20 H 1.083109 2.159955 3.407725 3.878243 3.405868 21 C 4.943259 5.975719 6.172249 5.390813 4.204619 22 H 4.594258 5.480712 5.664038 5.006054 4.001650 23 C 5.561178 6.761148 7.172553 6.498758 5.230866 24 H 6.088932 7.289935 7.820709 7.277328 6.066828 25 O 6.398852 7.625644 7.942418 7.115109 5.773254 26 C 5.919210 7.064264 7.200945 6.225509 4.878576 27 C 5.203464 6.197135 6.194335 5.180996 3.924659 28 H 5.138768 5.954555 5.720739 4.559203 3.407994 29 H 6.696359 7.814019 7.867073 6.804933 5.476920 16 17 18 19 20 16 H 0.000000 17 H 2.478950 0.000000 18 H 4.301849 2.486405 0.000000 19 H 4.960594 4.299474 2.485604 0.000000 20 H 4.295891 4.963622 4.304831 2.481880 0.000000 21 C 3.862539 5.921957 7.151884 6.848767 5.173373 22 H 3.851942 5.552053 6.581308 6.299399 4.869995 23 C 4.944750 7.129432 8.198944 7.551325 5.536144 24 H 5.889723 7.958768 8.828252 7.978966 5.918207 25 O 5.280166 7.652930 8.985799 8.483600 6.424227 26 C 4.224100 6.661569 8.227763 8.014497 6.138085 27 C 3.269558 5.562925 7.174063 7.178914 5.592115 28 H 2.565480 4.774580 6.637416 6.994576 5.718141 29 H 4.700280 7.143884 8.876203 8.792852 6.952294 21 22 23 24 25 21 C 0.000000 22 H 1.081692 0.000000 23 C 1.421420 2.232162 0.000000 24 H 2.252320 2.739630 1.082199 0.000000 25 O 2.270461 3.306726 1.376834 2.084133 0.000000 26 C 2.234225 3.288528 2.152420 3.160130 1.374874 27 C 1.379436 2.215472 2.232666 3.273607 2.268180 28 H 2.215458 2.710379 3.287745 4.311767 3.302700 29 H 3.276463 4.314289 3.160822 4.096545 2.082992 26 27 28 29 26 C 0.000000 27 C 1.420519 0.000000 28 H 2.230140 1.081204 0.000000 29 H 1.082184 2.253208 2.737329 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439344 1.418214 -0.372703 2 8 0 0.001210 2.449112 0.100976 3 7 0 -0.307860 0.243752 -0.604006 4 6 0 0.473917 -0.731729 -1.262351 5 8 0 0.061277 -1.800802 -1.668034 6 6 0 1.855878 -0.191676 -1.314068 7 1 0 2.522493 -0.525271 -2.100295 8 6 0 1.834489 1.109196 -0.774839 9 1 0 2.483562 1.918492 -1.087507 10 6 0 -1.652019 0.054852 -0.199867 11 6 0 -2.586952 1.076115 -0.390062 12 6 0 -3.903356 0.884519 0.027509 13 6 0 -4.291735 -0.319602 0.616711 14 6 0 -3.353359 -1.338494 0.791154 15 6 0 -2.031515 -1.154667 0.390324 16 1 0 -1.303112 -1.947685 0.512288 17 1 0 -3.648564 -2.280407 1.242594 18 1 0 -5.319279 -0.464988 0.934089 19 1 0 -4.628268 1.679516 -0.115593 20 1 0 -2.280464 2.007351 -0.850486 21 6 0 1.770830 0.060613 1.710962 22 1 0 1.031341 0.482623 2.378136 23 6 0 2.782608 0.789283 1.028480 24 1 0 3.221629 1.736750 1.312595 25 8 0 3.645960 -0.108691 0.442017 26 6 0 2.843549 -1.200994 0.211168 27 6 0 1.811034 -1.214668 1.186667 28 1 0 1.117890 -2.026708 1.357388 29 1 0 3.333952 -2.048675 -0.249335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9492453 0.3204058 0.2959912 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 588 symmetry adapted cartesian basis functions of A symmetry. There are 552 symmetry adapted basis functions of A symmetry. 552 basis functions, 844 primitive gaussians, 588 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1308.3435973375 Hartrees. NAtoms= 29 NActive= 29 NUniq= 29 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 552 RedAO= T EigKep= 1.21D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 9.71D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306972.kestrel.chem.wisc.edu/Gau-235088.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. SCF Done: E(RHF) = -815.731557416 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0013 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 19 551 NBasis= 552 NAE= 63 NBE= 63 NFC= 18 NFV= 0 NROrb= 533 NOA= 45 NOB= 45 NVA= 488 NVB= 488 **** Warning!!: The largest alpha MO coefficient is 0.16631152D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Permanent disk used for amplitudes= 1177264620 words. Estimated scratch disk usage= 18644196015 words. Actual scratch disk usage= 16724048559 words. JobTyp=1 Pass 1: I= 19 to 63 NPSUse= 16 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1389539666D+00 E2= -0.3922206275D+00 alpha-beta T2 = 0.6889247192D+00 E2= -0.2083051879D+01 beta-beta T2 = 0.1389539666D+00 E2= -0.3922206275D+00 ANorm= 0.1402438110D+01 E2 = -0.2867493134D+01 EUMP2 = -0.81859905054913D+03 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 90. 87 vectors produced by pass 0 Test12= 3.42D-14 1.11D-09 XBig12= 6.83D+01 2.04D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 3.42D-14 1.11D-09 XBig12= 6.65D+00 2.27D-01. 87 vectors produced by pass 2 Test12= 3.42D-14 1.11D-09 XBig12= 2.16D-01 4.25D-02. 87 vectors produced by pass 3 Test12= 3.42D-14 1.11D-09 XBig12= 4.49D-03 4.69D-03. 87 vectors produced by pass 4 Test12= 3.42D-14 1.11D-09 XBig12= 6.82D-05 6.16D-04. 87 vectors produced by pass 5 Test12= 3.42D-14 1.11D-09 XBig12= 8.16D-07 5.60D-05. 87 vectors produced by pass 6 Test12= 3.42D-14 1.11D-09 XBig12= 7.15D-09 6.93D-06. 58 vectors produced by pass 7 Test12= 3.42D-14 1.11D-09 XBig12= 4.97D-11 4.60D-07. 4 vectors produced by pass 8 Test12= 3.42D-14 1.11D-09 XBig12= 3.41D-13 3.65D-08. 3 vectors produced by pass 9 Test12= 3.42D-14 1.11D-09 XBig12= 2.24D-15 4.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 674 with 90 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 11811160064. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 1890387072 In DefCFB: NBatch= 1 ICI= 63 ICA=488 LFMax= 70 Large arrays: LIAPS= 39842748288 LIARS= 3669726816 words. Semi-Direct transformation. ModeAB= 4 MOrb= 63 LenV= 11804314913 LASXX= 4892463765 LTotXX= 4892463765 LenRXX= 9812493621 LTotAB= 4920029856 MaxLAS= 5251764483 LenRXY= 0 NonZer= 14704957386 LenScr= 29525248000 LnRSAI= 5251764483 LnScr1= 10544719360 LExtra= 0 Total= 55134225464 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 63. (rs|ai) integrals will be sorted in core. SymMOI: orbitals are not symmetric. Spin components of T(2) and E(2): alpha-alpha T2 = 0.1389539666D+00 E2= -0.3922206275D+00 alpha-beta T2 = 0.6889247192D+00 E2= -0.2083051879D+01 beta-beta T2 = 0.1389539666D+00 E2= -0.3922206275D+00 ANorm= 0.1983346996D+01 E2 = -0.2867493134D+01 EUMP2 = -0.81859905054913D+03 IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=2.77D-03 Max=6.71D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=8.18D-04 Max=1.54D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.84D-04 Max=1.19D-02 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.70D-04 Max=7.10D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=6.66D-05 Max=2.38D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.75D-05 Max=9.96D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=1.08D-05 Max=3.46D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.74D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.36D-06 Max=4.57D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=5.00D-07 Max=1.10D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.68D-07 Max=3.97D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=7.71D-08 Max=1.85D-06 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=2.63D-08 Max=5.63D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=1.03D-08 Max=3.25D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=3.12D-09 Max=5.54D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=1.03D-09 Max=2.58D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=3.54D-10 Max=9.65D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=1.45D-10 Max=5.64D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=5.96D-11 Max=1.24D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.99D-11 Max=6.35D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 19 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 30 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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. Would need an additional 18277647877 words for in-memory AO integral storage. DD1Dir will call FoFJK 3 times, MxPair= 1344 NAB= 2016 NAA= 0 NBB= 0 NumPrc= 16. FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 990000000 NMat= 1344 IRICut= 1297 DoRegI=F DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. Discarding MO integrals. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.63326 -20.54767 -20.54709 -15.61994 -11.37712 Alpha occ. eigenvalues -- -11.37656 -11.34417 -11.34293 -11.28567 -11.26790 Alpha occ. eigenvalues -- -11.26762 -11.26641 -11.26629 -11.24070 -11.23926 Alpha occ. eigenvalues -- -11.23872 -11.23741 -11.23662 -1.48040 -1.41775 Alpha occ. eigenvalues -- -1.39534 -1.28503 -1.16136 -1.12786 -1.09618 Alpha occ. eigenvalues -- -1.03400 -1.02101 -1.00597 -0.92592 -0.86306 Alpha occ. eigenvalues -- -0.84773 -0.82488 -0.82459 -0.80225 -0.77088 Alpha occ. eigenvalues -- -0.76748 -0.70459 -0.69202 -0.68829 -0.66013 Alpha occ. eigenvalues -- -0.65397 -0.63599 -0.63312 -0.61481 -0.61049 Alpha occ. eigenvalues -- -0.60645 -0.60402 -0.59679 -0.58697 -0.58556 Alpha occ. eigenvalues -- -0.56448 -0.54782 -0.52260 -0.51251 -0.50389 Alpha occ. eigenvalues -- -0.46315 -0.44542 -0.43761 -0.42822 -0.37056 Alpha occ. eigenvalues -- -0.35955 -0.33806 -0.32309 Alpha virt. eigenvalues -- 0.05497 0.06391 0.06725 0.06938 0.07127 Alpha virt. eigenvalues -- 0.07712 0.08158 0.08669 0.09567 0.09804 Alpha virt. eigenvalues -- 0.10333 0.10434 0.10639 0.11400 0.12040 Alpha virt. eigenvalues -- 0.12450 0.12899 0.13283 0.13752 0.14226 Alpha virt. eigenvalues -- 0.14580 0.15037 0.15469 0.16149 0.16682 Alpha virt. eigenvalues -- 0.17316 0.17843 0.18233 0.18747 0.19016 Alpha virt. eigenvalues -- 0.20005 0.20126 0.20375 0.20845 0.21574 Alpha virt. eigenvalues -- 0.21913 0.22147 0.22731 0.23124 0.23318 Alpha virt. eigenvalues -- 0.24204 0.24537 0.24665 0.24809 0.25285 Alpha virt. eigenvalues -- 0.25873 0.26495 0.27028 0.27094 0.27428 Alpha virt. eigenvalues -- 0.27771 0.28084 0.28565 0.29463 0.29932 Alpha virt. eigenvalues -- 0.30322 0.30998 0.31092 0.31893 0.32203 Alpha virt. eigenvalues -- 0.32591 0.33027 0.33490 0.33668 0.34427 Alpha virt. eigenvalues -- 0.34856 0.35424 0.35713 0.36292 0.36946 Alpha virt. eigenvalues -- 0.37202 0.38176 0.38686 0.39218 0.39939 Alpha virt. eigenvalues -- 0.40483 0.41027 0.41534 0.42256 0.42615 Alpha virt. eigenvalues -- 0.43268 0.44491 0.44651 0.44963 0.45084 Alpha virt. eigenvalues -- 0.45965 0.46193 0.46950 0.47246 0.48445 Alpha virt. eigenvalues -- 0.49394 0.50073 0.50319 0.50610 0.51160 Alpha virt. eigenvalues -- 0.52252 0.52867 0.53612 0.54089 0.54366 Alpha virt. eigenvalues -- 0.55535 0.56982 0.58112 0.59496 0.61565 Alpha virt. eigenvalues -- 0.61948 0.62790 0.63328 0.66035 0.67044 Alpha virt. eigenvalues -- 0.68030 0.68706 0.68875 0.69342 0.70407 Alpha virt. eigenvalues -- 0.71146 0.71975 0.73265 0.73826 0.74263 Alpha virt. eigenvalues -- 0.75184 0.75385 0.76684 0.76942 0.77557 Alpha virt. eigenvalues -- 0.78034 0.78693 0.79549 0.80094 0.80937 Alpha virt. eigenvalues -- 0.81093 0.81609 0.82322 0.82710 0.82979 Alpha virt. eigenvalues -- 0.83902 0.84323 0.84740 0.84984 0.85484 Alpha virt. eigenvalues -- 0.85765 0.86371 0.87308 0.88226 0.88593 Alpha virt. eigenvalues -- 0.88971 0.90177 0.90854 0.91952 0.92524 Alpha virt. eigenvalues -- 0.93994 0.94285 0.94586 0.95528 0.95863 Alpha virt. eigenvalues -- 0.96482 0.97950 0.98456 0.99230 0.99688 Alpha virt. eigenvalues -- 0.99864 1.00186 1.01360 1.02321 1.03104 Alpha virt. eigenvalues -- 1.03728 1.04151 1.04777 1.06089 1.06425 Alpha virt. eigenvalues -- 1.07105 1.08116 1.08822 1.08914 1.09983 Alpha virt. eigenvalues -- 1.11203 1.13441 1.14120 1.14344 1.15856 Alpha virt. eigenvalues -- 1.17391 1.19065 1.19410 1.21189 1.21618 Alpha virt. eigenvalues -- 1.23841 1.25197 1.25753 1.26682 1.28597 Alpha virt. eigenvalues -- 1.30516 1.32696 1.33350 1.33374 1.34300 Alpha virt. eigenvalues -- 1.35258 1.37322 1.37707 1.39482 1.39800 Alpha virt. eigenvalues -- 1.40375 1.40675 1.41539 1.42214 1.43299 Alpha virt. eigenvalues -- 1.44340 1.46090 1.46700 1.47446 1.49131 Alpha virt. eigenvalues -- 1.49625 1.50740 1.51376 1.51874 1.52890 Alpha virt. eigenvalues -- 1.53434 1.54111 1.54438 1.56170 1.56985 Alpha virt. eigenvalues -- 1.57124 1.58123 1.58333 1.59590 1.59792 Alpha virt. eigenvalues -- 1.60401 1.61084 1.61794 1.62212 1.63432 Alpha virt. eigenvalues -- 1.64787 1.65306 1.65874 1.68812 1.69485 Alpha virt. eigenvalues -- 1.70360 1.71639 1.72392 1.72854 1.74703 Alpha virt. eigenvalues -- 1.75499 1.76473 1.77203 1.78916 1.79174 Alpha virt. eigenvalues -- 1.80117 1.81766 1.83756 1.84557 1.84889 Alpha virt. eigenvalues -- 1.86342 1.88879 1.89899 1.90729 1.92466 Alpha virt. eigenvalues -- 1.93528 1.95520 1.96658 1.98703 2.00300 Alpha virt. eigenvalues -- 2.03935 2.05762 2.06597 2.08020 2.08856 Alpha virt. eigenvalues -- 2.10399 2.11265 2.13166 2.16671 2.18369 Alpha virt. eigenvalues -- 2.21178 2.21639 2.22973 2.24458 2.25847 Alpha virt. eigenvalues -- 2.26297 2.28957 2.31129 2.32766 2.34553 Alpha virt. eigenvalues -- 2.41123 2.43025 2.44481 2.44948 2.47181 Alpha virt. eigenvalues -- 2.49476 2.51127 2.52414 2.56761 2.57770 Alpha virt. eigenvalues -- 2.59020 2.60742 2.63990 2.66271 2.68985 Alpha virt. eigenvalues -- 2.70486 2.72164 2.74119 2.74416 2.77964 Alpha virt. eigenvalues -- 2.85737 2.90641 2.91324 2.92480 2.93589 Alpha virt. eigenvalues -- 2.95744 2.97332 2.97789 3.00994 3.01494 Alpha virt. eigenvalues -- 3.03311 3.06573 3.07168 3.07366 3.07750 Alpha virt. eigenvalues -- 3.09572 3.10639 3.14048 3.16697 3.19330 Alpha virt. eigenvalues -- 3.19887 3.20866 3.24281 3.24634 3.25196 Alpha virt. eigenvalues -- 3.27850 3.30444 3.30821 3.31011 3.32977 Alpha virt. eigenvalues -- 3.33662 3.34349 3.35016 3.36806 3.39225 Alpha virt. eigenvalues -- 3.41654 3.41849 3.42857 3.47755 3.49404 Alpha virt. eigenvalues -- 3.50275 3.51367 3.51763 3.53276 3.55335 Alpha virt. eigenvalues -- 3.57560 3.58889 3.59625 3.60764 3.61478 Alpha virt. eigenvalues -- 3.64556 3.66126 3.67135 3.68387 3.68694 Alpha virt. eigenvalues -- 3.68953 3.69886 3.70827 3.72752 3.73655 Alpha virt. eigenvalues -- 3.75273 3.75808 3.76929 3.78457 3.79372 Alpha virt. eigenvalues -- 3.81972 3.84325 3.84868 3.85055 3.86008 Alpha virt. eigenvalues -- 3.86328 3.88251 3.88985 3.90500 3.92192 Alpha virt. eigenvalues -- 3.92491 3.92956 3.94492 3.95666 3.97075 Alpha virt. eigenvalues -- 3.97584 3.97997 3.99266 3.99602 4.01101 Alpha virt. eigenvalues -- 4.01360 4.02032 4.02752 4.03569 4.04266 Alpha virt. eigenvalues -- 4.05690 4.06441 4.07546 4.09794 4.10553 Alpha virt. eigenvalues -- 4.10838 4.12272 4.13332 4.14330 4.15290 Alpha virt. eigenvalues -- 4.15906 4.16384 4.17098 4.18694 4.22352 Alpha virt. eigenvalues -- 4.22569 4.23967 4.27043 4.28107 4.29048 Alpha virt. eigenvalues -- 4.29822 4.32841 4.32938 4.33606 4.35081 Alpha virt. eigenvalues -- 4.35584 4.36549 4.38405 4.39559 4.43800 Alpha virt. eigenvalues -- 4.45439 4.46445 4.52555 4.54066 4.54942 Alpha virt. eigenvalues -- 4.61787 4.70248 4.79434 4.81737 4.87986 Alpha virt. eigenvalues -- 4.91819 4.95414 4.96146 5.02295 5.21914 Alpha virt. eigenvalues -- 5.22786 5.25446 5.33333 5.56414 5.61934 Alpha virt. eigenvalues -- 5.64343 5.65611 5.67608 5.73599 5.74721 Alpha virt. eigenvalues -- 5.77984 5.79318 5.93738 5.99024 6.06867 Alpha virt. eigenvalues -- 6.18147 6.32680 6.38254 6.65821 6.81985 Alpha virt. eigenvalues -- 7.39139 7.41393 7.44670 7.44760 7.53352 Alpha virt. eigenvalues -- 7.56834 7.62317 7.64906 7.66119 7.79455 Alpha virt. eigenvalues -- 7.84010 7.84791 7.86905 7.87219 8.03835 Alpha virt. eigenvalues -- 24.86561 24.92601 25.09496 25.12960 25.15765 Alpha virt. eigenvalues -- 25.17260 25.19044 25.19189 25.24484 25.26949 Alpha virt. eigenvalues -- 25.28191 25.29203 25.29434 25.35839 37.12939 Alpha virt. eigenvalues -- 51.71784 51.78166 51.82332 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 9.175571 0.364560 0.214862 -1.570165 0.032381 1.970147 2 O 0.364560 8.252726 0.013292 0.009737 0.000886 -0.080119 3 N 0.214862 0.013292 7.069836 0.190002 0.030659 -0.154466 4 C -1.570165 0.009737 0.190002 7.780906 0.339326 -2.214008 5 O 0.032381 0.000886 0.030659 0.339326 8.226942 0.107979 6 C 1.970147 -0.080119 -0.154466 -2.214008 0.107979 10.115506 7 H -0.024868 0.000135 0.005691 -0.063694 -0.005325 0.494226 8 C -3.318116 0.074618 0.092796 1.735879 -0.088961 -3.555227 9 H -0.102908 -0.004203 0.001410 0.001337 0.000096 -0.055981 10 C -1.356438 0.071706 -0.302724 -0.689213 -0.136662 -0.348041 11 C 1.634771 -0.130174 -0.011226 -0.991062 0.033131 1.256109 12 C -0.071509 -0.032728 -0.063109 -0.063567 -0.002246 -0.015700 13 C 0.032908 -0.005892 0.015854 0.057842 0.001477 0.019981 14 C -0.229305 0.012379 -0.153869 -0.212338 0.031669 -0.196564 15 C -0.882254 0.031832 0.010425 1.394314 0.004206 -1.089143 16 H 0.008384 0.000040 0.004247 0.026372 -0.015538 0.001456 17 H 0.000306 -0.000007 0.000712 0.000654 0.000077 -0.000006 18 H -0.000156 0.000011 0.000679 0.000175 0.000012 -0.000050 19 H 0.000835 0.000019 0.000873 0.000645 -0.000013 0.000069 20 H 0.017978 -0.008576 0.009755 -0.003648 0.000271 0.004175 21 C -0.445871 -0.011834 -0.021756 0.197668 0.043375 -1.412474 22 H -0.020323 0.001085 0.001331 -0.002287 -0.000343 0.014575 23 C 0.297441 -0.046248 -0.006032 -0.300425 -0.013798 1.964360 24 H -0.018975 -0.000016 0.000363 0.002030 0.000049 -0.009403 25 O -0.041968 0.000754 -0.023573 0.010021 0.000746 -0.073374 26 C -0.372752 -0.003469 0.198670 0.358528 -0.028967 -2.412978 27 C 0.099610 0.019192 -0.135817 -0.392410 -0.048395 1.705852 28 H -0.004897 -0.000194 0.002158 -0.009667 0.000183 -0.022126 29 H 0.006509 0.000028 -0.002147 -0.011331 -0.000141 0.018424 7 8 9 10 11 12 1 C -0.024868 -3.318116 -0.102908 -1.356438 1.634771 -0.071509 2 O 0.000135 0.074618 -0.004203 0.071706 -0.130174 -0.032728 3 N 0.005691 0.092796 0.001410 -0.302724 -0.011226 -0.063109 4 C -0.063694 1.735879 0.001337 -0.689213 -0.991062 -0.063567 5 O -0.005325 -0.088961 0.000096 -0.136662 0.033131 -0.002246 6 C 0.494226 -3.555227 -0.055981 -0.348041 1.256109 -0.015700 7 H 0.494811 -0.015015 -0.004355 -0.001236 -0.004287 0.000030 8 C -0.015015 10.838289 0.556884 0.216679 -1.562061 -0.111693 9 H -0.004355 0.556884 0.492171 -0.002188 0.002465 0.000482 10 C -0.001236 0.216679 -0.002188 12.689263 -2.095666 0.945628 11 C -0.004287 -1.562061 0.002465 -2.095666 10.544744 -0.671573 12 C 0.000030 -0.111693 0.000482 0.945628 -0.671573 6.967519 13 C -0.000044 -0.013508 -0.000061 -1.317273 0.634913 -0.105761 14 C 0.000851 0.193668 0.000114 1.674443 -1.299293 1.101251 15 C 0.004760 1.268286 -0.003340 -3.428547 -1.628017 -1.870671 16 H 0.000009 -0.003726 0.000001 -0.079986 0.019200 -0.007693 17 H -0.000000 0.000009 0.000000 0.022578 -0.003214 0.009755 18 H 0.000000 0.000037 -0.000000 0.003938 0.000225 -0.048582 19 H 0.000000 -0.000169 0.000000 0.013150 -0.053042 0.434954 20 H 0.000001 0.000580 -0.000005 -0.084954 0.490740 -0.095697 21 C 0.024009 1.674136 -0.024157 -0.460636 -0.731722 -0.046705 22 H -0.000005 -0.008286 0.000069 0.003987 0.010333 0.000592 23 C -0.020415 -2.178733 0.004221 0.368621 0.509178 0.021439 24 H 0.000047 0.012999 -0.004323 -0.000514 -0.002900 -0.000182 25 O -0.004080 -0.084137 -0.003775 0.005224 -0.001499 -0.000237 26 C 0.022323 2.174065 -0.014002 -0.339944 -0.444929 0.022296 27 C -0.035276 -1.484838 0.019262 0.651990 0.636289 -0.006187 28 H 0.000029 0.025787 -0.000020 -0.020189 -0.008920 0.000183 29 H -0.004204 -0.025904 0.000109 0.003660 0.001821 -0.000024 13 14 15 16 17 18 1 C 0.032908 -0.229305 -0.882254 0.008384 0.000306 -0.000156 2 O -0.005892 0.012379 0.031832 0.000040 -0.000007 0.000011 3 N 0.015854 -0.153869 0.010425 0.004247 0.000712 0.000679 4 C 0.057842 -0.212338 1.394314 0.026372 0.000654 0.000175 5 O 0.001477 0.031669 0.004206 -0.015538 0.000077 0.000012 6 C 0.019981 -0.196564 -1.089143 0.001456 -0.000006 -0.000050 7 H -0.000044 0.000851 0.004760 0.000009 -0.000000 0.000000 8 C -0.013508 0.193668 1.268286 -0.003726 0.000009 0.000037 9 H -0.000061 0.000114 -0.003340 0.000001 0.000000 -0.000000 10 C -1.317273 1.674443 -3.428547 -0.079986 0.022578 0.003938 11 C 0.634913 -1.299293 -1.628017 0.019200 -0.003214 0.000225 12 C -0.105761 1.101251 -1.870671 -0.007693 0.009755 -0.048582 13 C 5.601494 -0.452379 1.173706 0.016997 -0.061194 0.445910 14 C -0.452379 9.254710 -3.440648 -0.079794 0.413599 -0.052258 15 C 1.173706 -3.440648 13.508715 0.469750 -0.025727 0.008971 16 H 0.016997 -0.079794 0.469750 0.525808 -0.005393 -0.000236 17 H -0.061194 0.413599 -0.025727 -0.005393 0.551888 -0.005003 18 H 0.445910 -0.052258 0.008971 -0.000236 -0.005003 0.549562 19 H -0.050310 0.009041 0.001653 0.000065 -0.000234 -0.005054 20 H 0.018368 -0.010546 0.030852 -0.000201 0.000055 -0.000208 21 C 0.006360 0.090902 0.969272 -0.009398 0.000026 0.000051 22 H 0.000135 0.000978 -0.011875 0.000017 0.000003 -0.000000 23 C -0.001385 -0.070546 -0.674225 0.002433 0.000016 -0.000014 24 H 0.000017 -0.000116 0.002597 0.000001 -0.000000 0.000000 25 O -0.000005 -0.001588 -0.001919 0.000052 -0.000000 0.000000 26 C -0.002601 0.191797 0.638565 -0.005489 -0.000044 0.000011 27 C -0.006930 -0.222521 -0.952176 0.011805 0.000034 -0.000040 28 H 0.000296 0.004652 0.022046 -0.000229 0.000010 0.000000 29 H -0.000004 -0.001336 -0.005882 0.000022 0.000000 -0.000000 19 20 21 22 23 24 1 C 0.000835 0.017978 -0.445871 -0.020323 0.297441 -0.018975 2 O 0.000019 -0.008576 -0.011834 0.001085 -0.046248 -0.000016 3 N 0.000873 0.009755 -0.021756 0.001331 -0.006032 0.000363 4 C 0.000645 -0.003648 0.197668 -0.002287 -0.300425 0.002030 5 O -0.000013 0.000271 0.043375 -0.000343 -0.013798 0.000049 6 C 0.000069 0.004175 -1.412474 0.014575 1.964360 -0.009403 7 H 0.000000 0.000001 0.024009 -0.000005 -0.020415 0.000047 8 C -0.000169 0.000580 1.674136 -0.008286 -2.178733 0.012999 9 H 0.000000 -0.000005 -0.024157 0.000069 0.004221 -0.004323 10 C 0.013150 -0.084954 -0.460636 0.003987 0.368621 -0.000514 11 C -0.053042 0.490740 -0.731722 0.010333 0.509178 -0.002900 12 C 0.434954 -0.095697 -0.046705 0.000592 0.021439 -0.000182 13 C -0.050310 0.018368 0.006360 0.000135 -0.001385 0.000017 14 C 0.009041 -0.010546 0.090902 0.000978 -0.070546 -0.000116 15 C 0.001653 0.030852 0.969272 -0.011875 -0.674225 0.002597 16 H 0.000065 -0.000201 -0.009398 0.000017 0.002433 0.000001 17 H -0.000234 0.000055 0.000026 0.000003 0.000016 -0.000000 18 H -0.005054 -0.000208 0.000051 -0.000000 -0.000014 0.000000 19 H 0.549323 -0.005432 -0.000010 -0.000000 -0.000013 0.000000 20 H -0.005432 0.506907 0.001266 0.000004 -0.000805 -0.000000 21 C -0.000010 0.001266 8.987733 0.390667 -2.800560 0.015737 22 H -0.000000 0.000004 0.390667 0.471150 0.000783 -0.002967 23 C -0.000013 -0.000805 -2.800560 0.000783 8.641930 0.394195 24 H 0.000000 -0.000000 0.015737 -0.002967 0.394195 0.487775 25 O 0.000000 -0.000012 -0.023221 0.002274 0.203354 -0.050808 26 C -0.000008 0.000459 2.111141 -0.019901 -2.552075 0.036570 27 C 0.000028 -0.000515 -2.414436 0.015463 2.149493 -0.023257 28 H -0.000000 0.000002 0.020114 -0.003645 -0.033939 0.000131 29 H 0.000000 -0.000000 -0.027420 0.000085 0.046473 -0.000308 25 26 27 28 29 1 C -0.041968 -0.372752 0.099610 -0.004897 0.006509 2 O 0.000754 -0.003469 0.019192 -0.000194 0.000028 3 N -0.023573 0.198670 -0.135817 0.002158 -0.002147 4 C 0.010021 0.358528 -0.392410 -0.009667 -0.011331 5 O 0.000746 -0.028967 -0.048395 0.000183 -0.000141 6 C -0.073374 -2.412978 1.705852 -0.022126 0.018424 7 H -0.004080 0.022323 -0.035276 0.000029 -0.004204 8 C -0.084137 2.174065 -1.484838 0.025787 -0.025904 9 H -0.003775 -0.014002 0.019262 -0.000020 0.000109 10 C 0.005224 -0.339944 0.651990 -0.020189 0.003660 11 C -0.001499 -0.444929 0.636289 -0.008920 0.001821 12 C -0.000237 0.022296 -0.006187 0.000183 -0.000024 13 C -0.000005 -0.002601 -0.006930 0.000296 -0.000004 14 C -0.001588 0.191797 -0.222521 0.004652 -0.001336 15 C -0.001919 0.638565 -0.952176 0.022046 -0.005882 16 H 0.000052 -0.005489 0.011805 -0.000229 0.000022 17 H -0.000000 -0.000044 0.000034 0.000010 0.000000 18 H 0.000000 0.000011 -0.000040 0.000000 -0.000000 19 H 0.000000 -0.000008 0.000028 -0.000000 0.000000 20 H -0.000012 0.000459 -0.000515 0.000002 -0.000000 21 C -0.023221 2.111141 -2.414436 0.020114 -0.027420 22 H 0.002274 -0.019901 0.015463 -0.003645 0.000085 23 C 0.203354 -2.552075 2.149493 -0.033939 0.046473 24 H -0.050808 0.036570 -0.023257 0.000131 -0.000308 25 O 8.227168 0.159035 0.042434 0.002064 -0.048882 26 C 0.159035 9.205883 -3.057278 0.016209 0.367894 27 C 0.042434 -3.057278 8.949147 0.382069 0.030159 28 H 0.002064 0.016209 0.382069 0.485376 -0.002985 29 H -0.048882 0.367894 0.030159 -0.002985 0.489904 Mulliken charges: 1 1 C 0.604239 2 O -0.529541 3 N 0.011103 4 C 0.418378 5 O -0.513079 6 C -0.033199 7 H 0.135883 8 C -0.414341 9 H 0.140697 10 C -0.006655 11 C -0.134333 12 C -0.290268 13 C -0.008911 14 C -0.556955 15 C 0.474473 16 H 0.121025 17 H 0.101101 18 H 0.102021 19 H 0.103629 20 H 0.129184 21 C -0.102259 22 H 0.156101 23 C 0.095275 24 H 0.161259 25 O -0.294046 26 C -0.249011 27 C 0.067246 28 H 0.145500 29 H 0.165482 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.604239 2 O -0.529541 3 N 0.011103 4 C 0.418378 5 O -0.513079 6 C 0.102684 8 C -0.273644 10 C -0.006655 11 C -0.005149 12 C -0.186638 13 C 0.093110 14 C -0.455854 15 C 0.595499 21 C 0.053842 23 C 0.256535 25 O -0.294046 26 C -0.083529 27 C 0.212746 APT charges: 1 1 C 1.015541 2 O -0.670179 3 N -0.955434 4 C 1.032144 5 O -0.672583 6 C -0.177819 7 H 0.040234 8 C -0.173030 9 H 0.036968 10 C 0.395132 11 C -0.097958 12 C -0.007859 13 C -0.061620 14 C -0.009865 15 C -0.102783 16 H 0.059029 17 H 0.034505 18 H 0.039573 19 H 0.034648 20 H 0.078697 21 C -0.124443 22 H 0.102922 23 C 0.341322 24 H 0.058470 25 O -0.599716 26 C 0.347573 27 C -0.122045 28 H 0.100331 29 H 0.058248 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.015541 2 O -0.670179 3 N -0.955434 4 C 1.032144 5 O -0.672583 6 C -0.137585 8 C -0.136062 10 C 0.395132 11 C -0.019261 12 C 0.026788 13 C -0.022047 14 C 0.024639 15 C -0.043754 21 C -0.021521 23 C 0.399793 25 O -0.599716 26 C 0.405821 27 C -0.021714 Electronic spatial extent (au): = 3914.1692 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1766 Y= -0.5240 Z= 1.5660 Tot= 2.7321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -93.2757 YY= -108.6882 ZZ= -106.5449 XY= 0.2112 XZ= -4.5069 YZ= -7.8417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.5605 YY= -5.8519 ZZ= -3.7086 XY= 0.2112 XZ= -4.5069 YZ= -7.8417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.3213 YYY= -18.9454 ZZZ= -1.4508 XYY= 17.4016 XXY= 9.7162 XXZ= -2.9540 XZZ= 18.9438 YZZ= 14.9110 YYZ= 10.8326 XYZ= 18.0965 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3584.9547 YYYY= -1001.8272 ZZZZ= -661.9110 XXXY= -18.2579 XXXZ= -104.1573 YYYX= -2.3142 YYYZ= -38.3366 ZZZX= -7.6072 ZZZY= 6.6768 XXYY= -673.9665 XXZZ= -754.2611 YYZZ= -277.3400 XXYZ= -0.2396 YYXZ= -3.4101 ZZXY= 15.8614 N-N= 1.308343597338D+03 E-N=-4.525440529907D+03 KE= 8.146445991516D+02 Exact polarizability: 212.938 -2.635 171.883 -4.699 -3.378 139.470 Approx polarizability: 167.214 -4.500 180.696 -1.874 -4.907 151.870 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -437.8497 -1.7276 -0.4638 0.0009 0.0010 0.0018 Low frequencies --- 0.7421 39.9534 53.1957 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 27.2250909 21.0333165 30.9124983 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 -- -437.8497 39.9534 53.1957 Red. masses -- 10.1706 5.5593 4.1274 Frc consts -- 1.1488 0.0052 0.0069 IR Inten -- 33.7200 0.5979 0.3904 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 0.02 0.02 -0.11 -0.00 0.03 -0.01 2 8 -0.01 0.00 -0.01 0.02 0.03 -0.15 -0.03 0.02 -0.01 3 7 0.03 0.01 -0.02 0.01 0.02 -0.13 0.01 0.03 -0.06 4 6 0.03 -0.03 0.04 0.03 0.00 -0.08 0.02 0.04 -0.05 5 8 -0.00 0.01 -0.01 0.04 0.01 -0.10 0.03 0.04 -0.06 6 6 0.16 -0.23 0.33 0.05 -0.03 -0.00 0.02 0.04 -0.02 7 1 -0.11 0.14 -0.06 0.09 -0.06 0.05 0.03 0.08 -0.02 8 6 0.15 -0.06 0.41 0.04 -0.02 -0.03 0.01 0.02 0.04 9 1 -0.11 -0.05 -0.14 0.07 -0.03 -0.01 0.04 0.03 0.10 10 6 0.01 0.00 -0.02 0.04 -0.00 -0.06 0.02 0.01 -0.03 11 6 0.01 0.00 -0.01 0.04 0.03 0.13 -0.03 -0.06 -0.17 12 6 0.00 0.00 -0.00 0.08 0.02 0.25 -0.01 -0.06 -0.11 13 6 0.01 0.00 -0.00 0.11 -0.02 0.17 0.06 0.02 0.09 14 6 0.01 0.00 -0.00 0.10 -0.06 -0.02 0.11 0.09 0.23 15 6 0.01 0.00 -0.01 0.07 -0.05 -0.14 0.09 0.09 0.16 16 1 0.01 0.00 -0.01 0.06 -0.09 -0.29 0.14 0.14 0.26 17 1 0.02 0.00 0.00 0.13 -0.10 -0.09 0.16 0.14 0.38 18 1 0.01 0.00 0.00 0.14 -0.03 0.27 0.08 0.02 0.14 19 1 0.01 0.00 0.00 0.08 0.05 0.40 -0.05 -0.11 -0.21 20 1 0.00 0.01 -0.00 0.01 0.07 0.19 -0.08 -0.12 -0.32 21 6 -0.02 -0.04 -0.00 -0.18 0.05 -0.01 -0.12 -0.14 -0.02 22 1 0.05 -0.08 0.11 -0.22 0.09 -0.08 -0.17 -0.21 -0.04 23 6 -0.20 0.12 -0.40 -0.11 0.01 0.04 -0.11 -0.06 0.07 24 1 -0.13 0.01 -0.10 -0.10 0.00 0.05 -0.16 -0.06 0.16 25 8 0.05 -0.00 0.01 -0.09 -0.03 0.13 -0.04 0.01 0.07 26 6 -0.21 0.18 -0.37 -0.10 -0.02 0.10 0.02 -0.01 -0.04 27 6 -0.03 0.03 0.03 -0.17 0.04 0.02 -0.03 -0.11 -0.09 28 1 0.04 -0.01 0.13 -0.21 0.06 -0.00 -0.00 -0.15 -0.17 29 1 -0.14 0.06 -0.09 -0.09 -0.04 0.16 0.07 0.04 -0.07 4 5 6 A A A Frequencies -- 79.8952 103.0118 135.9880 Red. masses -- 4.5045 7.2320 6.3680 Frc consts -- 0.0169 0.0452 0.0694 IR Inten -- 0.3592 2.2736 0.8309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.06 -0.13 0.07 -0.07 0.06 -0.02 2 8 -0.05 -0.01 -0.08 -0.10 -0.24 0.28 -0.17 0.04 -0.09 3 7 -0.01 -0.04 -0.01 -0.03 -0.11 -0.12 -0.03 0.02 -0.08 4 6 0.03 -0.05 0.05 0.05 -0.06 -0.11 0.07 0.02 0.06 5 8 0.07 -0.10 0.12 0.12 -0.06 -0.19 0.22 -0.11 0.23 6 6 0.01 -0.00 -0.01 0.03 0.01 -0.01 0.03 0.12 0.05 7 1 -0.01 0.02 -0.03 0.09 0.04 0.02 0.03 0.19 0.01 8 6 -0.02 -0.01 0.00 -0.05 -0.01 0.01 -0.04 0.12 0.05 9 1 -0.03 0.00 0.02 -0.12 0.05 0.01 -0.03 0.14 0.14 10 6 -0.02 -0.01 -0.01 -0.03 -0.10 -0.14 -0.03 -0.01 -0.09 11 6 0.03 0.05 0.06 0.03 -0.04 -0.13 -0.04 -0.01 -0.06 12 6 0.04 0.11 0.09 0.06 0.11 0.02 -0.01 0.02 0.04 13 6 -0.03 0.11 0.03 0.02 0.20 0.16 0.01 0.04 0.08 14 6 -0.08 0.04 -0.06 -0.06 0.11 0.09 0.00 0.01 -0.00 15 6 -0.08 -0.03 -0.08 -0.08 -0.05 -0.07 -0.02 -0.01 -0.09 16 1 -0.13 -0.08 -0.13 -0.14 -0.11 -0.10 -0.03 -0.03 -0.14 17 1 -0.13 0.03 -0.11 -0.10 0.16 0.17 0.01 0.02 0.02 18 1 -0.02 0.15 0.06 0.05 0.32 0.31 0.03 0.06 0.17 19 1 0.08 0.17 0.15 0.12 0.17 0.05 -0.00 0.03 0.08 20 1 0.07 0.06 0.10 0.07 -0.10 -0.21 -0.05 -0.01 -0.08 21 6 -0.07 -0.17 -0.04 0.03 0.12 0.02 0.11 -0.04 0.07 22 1 -0.16 -0.31 -0.06 0.05 0.15 0.01 0.22 -0.01 0.17 23 6 -0.15 0.02 0.04 0.03 0.08 -0.02 0.19 -0.11 0.12 24 1 -0.30 0.07 0.11 0.04 0.09 -0.07 0.31 -0.17 0.15 25 8 0.02 0.17 0.04 0.01 0.05 -0.00 0.01 -0.13 -0.06 26 6 0.19 0.06 -0.04 -0.00 0.05 0.05 -0.17 0.00 -0.17 27 6 0.15 -0.14 -0.09 0.01 0.10 0.06 -0.09 0.01 -0.07 28 1 0.26 -0.25 -0.17 -0.00 0.12 0.10 -0.19 0.09 -0.12 29 1 0.33 0.16 -0.07 -0.01 0.03 0.08 -0.29 -0.03 -0.24 7 8 9 A A A Frequencies -- 144.6051 168.1940 260.1125 Red. masses -- 8.5997 6.4316 6.5187 Frc consts -- 0.1059 0.1072 0.2599 IR Inten -- 7.0720 0.4625 1.5624 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 0.04 -0.01 -0.03 0.01 0.05 -0.04 -0.09 2 8 0.14 -0.10 0.33 -0.11 0.01 -0.15 0.10 -0.08 0.04 3 7 0.04 0.03 -0.02 0.11 -0.16 0.25 -0.02 -0.02 -0.09 4 6 0.03 -0.02 0.04 0.07 -0.01 -0.00 -0.07 -0.09 0.00 5 8 0.08 -0.14 0.32 0.08 0.04 -0.16 -0.12 -0.04 -0.06 6 6 -0.01 0.04 -0.14 0.04 0.07 -0.04 0.04 -0.18 0.12 7 1 -0.03 -0.00 -0.14 0.03 0.12 -0.06 -0.07 -0.16 0.01 8 6 0.01 0.04 -0.15 -0.02 0.07 -0.04 -0.04 -0.05 -0.20 9 1 0.01 0.05 -0.14 -0.05 0.10 -0.00 0.09 -0.12 -0.08 10 6 0.07 0.02 0.06 0.09 -0.13 0.19 0.00 0.03 0.00 11 6 0.08 0.02 0.04 0.19 -0.06 0.10 0.00 0.04 0.04 12 6 0.06 -0.00 -0.04 0.13 0.05 -0.05 -0.00 -0.00 0.01 13 6 0.04 -0.03 -0.10 -0.02 0.09 -0.09 0.00 -0.03 -0.05 14 6 0.05 -0.01 -0.04 -0.12 0.02 0.03 0.03 0.00 0.00 15 6 0.07 0.02 0.04 -0.05 -0.09 0.17 0.03 0.04 0.04 16 1 0.07 0.02 0.06 -0.12 -0.15 0.24 0.05 0.06 0.06 17 1 0.04 -0.02 -0.07 -0.24 0.04 -0.00 0.04 -0.00 -0.00 18 1 0.02 -0.06 -0.19 -0.07 0.16 -0.21 -0.01 -0.07 -0.12 19 1 0.06 -0.01 -0.07 0.21 0.11 -0.14 -0.02 -0.01 0.01 20 1 0.10 0.03 0.07 0.30 -0.09 0.11 -0.00 0.05 0.07 21 6 -0.22 0.07 -0.18 -0.06 0.02 -0.03 0.06 -0.04 0.16 22 1 -0.27 0.09 -0.26 -0.05 0.03 -0.02 0.12 -0.14 0.29 23 6 -0.14 0.04 -0.10 -0.00 -0.00 0.04 0.10 0.02 0.33 24 1 -0.15 0.03 -0.07 0.02 -0.02 0.07 0.07 0.03 0.34 25 8 -0.10 0.00 -0.01 -0.05 -0.01 0.00 -0.01 0.14 0.05 26 6 -0.11 0.03 -0.07 -0.11 0.05 -0.09 -0.11 0.24 -0.21 27 6 -0.20 0.06 -0.16 -0.12 0.05 -0.09 -0.03 0.06 -0.09 28 1 -0.23 0.08 -0.21 -0.17 0.08 -0.15 -0.06 0.06 -0.23 29 1 -0.10 0.01 -0.03 -0.14 0.04 -0.10 -0.09 0.26 -0.23 10 11 12 A A A Frequencies -- 270.1540 277.9022 318.0970 Red. masses -- 5.5998 6.4099 5.8849 Frc consts -- 0.2408 0.2917 0.3508 IR Inten -- 0.5220 7.3881 4.6691 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.05 -0.06 0.09 -0.01 -0.01 0.06 0.04 -0.04 2 8 -0.14 -0.11 -0.01 0.21 0.04 -0.02 0.26 0.09 0.01 3 7 -0.05 0.00 -0.18 -0.02 0.00 -0.01 0.00 0.01 -0.01 4 6 0.03 -0.04 -0.09 0.07 0.01 -0.00 0.05 0.03 -0.05 5 8 0.19 -0.10 -0.09 0.18 -0.00 -0.08 0.20 -0.02 -0.04 6 6 0.01 0.01 -0.01 0.10 -0.02 0.03 0.00 0.05 -0.08 7 1 0.07 0.03 0.03 0.05 -0.02 -0.01 0.04 -0.01 -0.03 8 6 -0.01 -0.01 0.04 0.10 -0.02 0.00 0.01 0.03 -0.09 9 1 -0.03 0.01 0.04 0.07 0.00 -0.02 0.04 0.03 0.00 10 6 -0.00 0.13 0.08 -0.09 -0.00 0.01 -0.01 -0.04 0.01 11 6 -0.01 0.16 0.22 -0.17 -0.04 0.05 -0.03 -0.06 0.00 12 6 -0.05 0.03 0.05 -0.20 -0.06 0.04 -0.04 -0.02 -0.01 13 6 -0.07 -0.08 -0.19 -0.22 -0.04 0.07 -0.07 0.01 0.04 14 6 0.03 0.05 0.02 -0.18 0.01 0.08 -0.08 -0.00 0.03 15 6 0.06 0.18 0.19 -0.17 0.01 0.04 -0.07 -0.04 0.01 16 1 0.12 0.24 0.27 -0.20 -0.02 0.05 -0.10 -0.07 0.02 17 1 0.07 0.02 -0.00 -0.12 0.00 0.10 -0.09 0.01 0.04 18 1 -0.13 -0.23 -0.45 -0.22 -0.04 0.08 -0.07 0.04 0.05 19 1 -0.09 0.00 0.04 -0.19 -0.06 0.00 -0.02 -0.01 -0.04 20 1 -0.04 0.22 0.31 -0.23 -0.01 0.07 -0.02 -0.06 -0.01 21 6 0.02 -0.01 0.02 -0.05 0.06 -0.15 0.05 -0.08 0.20 22 1 0.04 -0.00 0.03 -0.16 0.12 -0.31 0.20 -0.17 0.43 23 6 -0.01 -0.01 -0.05 0.10 0.00 0.01 -0.15 0.01 -0.02 24 1 -0.01 -0.01 -0.06 0.11 -0.01 0.06 -0.18 0.03 -0.07 25 8 -0.01 -0.03 -0.02 0.13 -0.04 0.12 -0.18 0.06 -0.15 26 6 0.01 -0.05 0.04 0.09 0.02 -0.01 -0.15 0.01 -0.02 27 6 0.03 -0.03 0.06 -0.06 0.07 -0.17 0.05 -0.08 0.20 28 1 0.07 -0.05 0.13 -0.18 0.14 -0.34 0.21 -0.17 0.42 29 1 0.01 -0.05 0.04 0.10 -0.00 0.04 -0.17 0.03 -0.08 13 14 15 A A A Frequencies -- 386.7689 409.3180 457.6765 Red. masses -- 6.4442 2.9926 6.5531 Frc consts -- 0.5680 0.2954 0.8088 IR Inten -- 0.2296 0.2832 1.6749 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.06 -0.00 -0.00 -0.00 0.05 -0.16 0.14 2 8 -0.06 -0.09 -0.02 -0.01 -0.01 -0.00 0.13 -0.02 -0.12 3 7 0.11 -0.12 0.35 0.00 0.00 -0.01 -0.00 -0.10 0.04 4 6 0.04 -0.08 0.12 -0.00 0.00 -0.00 -0.07 -0.05 -0.15 5 8 0.13 -0.03 -0.09 -0.01 0.00 0.01 -0.07 -0.14 0.03 6 6 -0.00 -0.05 0.01 0.00 0.00 -0.00 -0.12 0.16 -0.27 7 1 -0.07 -0.11 -0.02 0.00 0.00 -0.00 -0.00 0.28 -0.22 8 6 -0.01 -0.01 -0.11 0.00 0.00 0.00 0.05 -0.10 0.33 9 1 -0.01 -0.02 -0.12 -0.00 0.00 -0.00 -0.09 0.03 0.36 10 6 -0.03 0.23 -0.00 0.01 -0.00 -0.00 -0.04 0.02 -0.05 11 6 -0.13 0.16 -0.09 0.06 0.08 0.19 -0.01 0.06 -0.02 12 6 -0.11 -0.03 -0.02 -0.04 -0.08 -0.19 -0.00 0.01 0.01 13 6 0.06 -0.03 0.11 0.00 0.00 -0.00 0.03 -0.02 -0.02 14 6 0.11 0.00 -0.07 0.05 0.08 0.19 0.04 -0.00 0.01 15 6 0.02 0.18 -0.15 -0.04 -0.08 -0.19 0.01 0.04 -0.01 16 1 0.14 0.28 -0.22 -0.11 -0.18 -0.41 0.07 0.10 0.01 17 1 0.24 -0.05 -0.09 0.10 0.16 0.40 0.07 0.01 0.05 18 1 0.11 -0.07 0.28 0.00 0.00 -0.01 0.03 -0.04 -0.03 19 1 -0.22 -0.13 0.02 -0.09 -0.16 -0.41 -0.03 -0.01 0.08 20 1 -0.27 0.22 -0.07 0.11 0.17 0.41 -0.01 0.08 0.03 21 6 -0.03 -0.00 -0.01 0.00 -0.00 0.01 0.08 0.01 0.16 22 1 -0.02 -0.01 0.00 0.01 -0.01 0.01 0.13 -0.04 0.25 23 6 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.06 0.03 24 1 -0.05 0.01 -0.03 -0.00 0.00 0.00 0.02 0.03 0.06 25 8 -0.05 0.02 -0.04 -0.00 0.00 -0.00 -0.01 0.06 0.00 26 6 -0.04 0.00 -0.02 0.00 -0.00 0.00 0.02 0.06 0.03 27 6 -0.01 -0.02 0.01 0.00 -0.00 0.00 -0.10 0.12 -0.13 28 1 0.01 -0.03 0.04 -0.00 0.00 0.00 -0.17 0.16 -0.26 29 1 -0.04 0.01 -0.03 0.00 0.00 0.00 -0.03 0.07 -0.03 16 17 18 A A A Frequencies -- 468.1538 506.3110 563.8712 Red. masses -- 7.9997 3.4789 5.8142 Frc consts -- 1.0330 0.5254 1.0892 IR Inten -- 2.3056 8.7997 30.7371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.03 0.11 0.01 0.02 -0.03 -0.08 0.06 -0.01 2 8 0.18 0.23 0.02 -0.02 -0.01 0.00 0.02 0.09 0.04 3 7 -0.19 -0.00 0.02 -0.04 0.06 -0.09 -0.05 -0.03 0.06 4 6 -0.11 -0.08 0.11 -0.06 -0.01 -0.05 -0.07 -0.04 -0.06 5 8 0.20 -0.11 -0.15 0.04 -0.06 -0.03 0.02 -0.09 -0.04 6 6 -0.20 -0.07 0.22 -0.05 -0.01 -0.01 -0.07 0.05 -0.15 7 1 -0.24 -0.09 0.20 -0.05 -0.01 -0.01 -0.24 0.20 -0.37 8 6 -0.24 -0.07 0.09 0.02 -0.03 0.04 -0.08 0.08 -0.14 9 1 -0.23 -0.09 0.07 0.05 -0.06 0.00 -0.24 0.13 -0.38 10 6 -0.10 -0.04 -0.00 0.07 0.10 0.30 -0.06 -0.01 -0.00 11 6 0.06 0.06 -0.02 -0.00 -0.02 0.02 -0.01 0.04 -0.02 12 6 0.08 0.07 -0.04 -0.04 -0.03 -0.13 0.01 0.03 -0.01 13 6 0.18 0.02 -0.08 0.05 0.09 0.17 0.06 0.00 -0.03 14 6 0.10 -0.04 0.03 -0.03 -0.04 -0.13 0.02 -0.03 0.01 15 6 0.07 -0.07 0.01 0.02 -0.02 0.02 0.00 -0.03 -0.00 16 1 0.16 0.01 -0.01 -0.07 -0.16 -0.30 0.06 0.03 0.02 17 1 0.02 0.02 0.09 -0.13 -0.15 -0.44 -0.01 0.00 0.06 18 1 0.17 0.02 -0.11 0.06 0.09 0.21 0.06 0.01 -0.01 19 1 0.03 0.03 0.00 -0.11 -0.15 -0.45 -0.02 0.01 0.04 20 1 0.20 0.02 -0.01 -0.05 -0.16 -0.30 0.04 0.04 0.01 21 6 -0.05 0.04 -0.12 0.02 -0.01 0.03 0.05 -0.02 0.05 22 1 -0.14 0.10 -0.27 0.03 -0.01 0.04 0.13 -0.09 0.17 23 6 0.06 -0.02 0.04 -0.00 0.01 -0.00 -0.03 0.03 -0.12 24 1 0.04 0.00 -0.03 0.01 0.00 0.01 -0.03 0.02 -0.05 25 8 -0.01 0.03 -0.10 0.02 0.00 0.02 0.17 -0.14 0.37 26 6 0.05 -0.03 0.03 0.02 0.01 0.01 -0.05 0.06 -0.13 27 6 -0.01 0.01 -0.06 -0.01 0.02 -0.02 0.08 -0.03 0.08 28 1 -0.08 0.05 -0.17 -0.03 0.03 -0.06 0.17 -0.07 0.25 29 1 0.04 -0.00 -0.01 0.02 0.01 0.01 -0.05 0.03 -0.08 19 20 21 A A A Frequencies -- 581.7049 615.7133 620.2294 Red. masses -- 3.7499 8.4497 6.7458 Frc consts -- 0.7476 1.8873 1.5289 IR Inten -- 0.5079 15.4140 5.2579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 -0.04 -0.00 -0.27 -0.04 0.02 0.10 0.06 2 8 -0.06 0.02 0.04 0.10 -0.25 -0.13 -0.05 0.11 0.04 3 7 -0.00 0.04 0.02 -0.17 0.00 0.00 0.09 -0.00 0.05 4 6 0.00 0.02 0.08 -0.02 0.23 0.15 0.01 -0.11 -0.05 5 8 0.06 0.04 -0.02 0.10 0.27 0.09 -0.04 -0.12 -0.05 6 6 -0.04 -0.08 0.02 0.01 0.04 -0.02 -0.01 -0.03 -0.03 7 1 -0.07 -0.26 0.07 -0.22 -0.13 -0.14 0.06 0.05 -0.00 8 6 0.03 -0.03 -0.08 0.02 -0.03 -0.04 -0.00 -0.01 0.02 9 1 0.06 -0.12 -0.26 -0.21 0.15 -0.00 0.09 -0.09 -0.00 10 6 -0.00 -0.02 -0.03 -0.15 -0.09 0.08 0.10 -0.10 0.00 11 6 0.00 -0.02 -0.01 -0.13 -0.02 0.03 -0.15 -0.25 0.11 12 6 0.01 0.01 0.02 -0.16 0.20 -0.03 -0.26 0.14 0.04 13 6 -0.01 -0.01 -0.03 0.14 0.09 -0.08 -0.11 0.09 -0.06 14 6 0.00 0.01 0.02 0.13 0.04 -0.04 0.17 0.29 -0.13 15 6 0.00 -0.02 -0.01 0.15 -0.19 0.04 0.24 -0.09 -0.05 16 1 -0.00 -0.02 0.03 0.19 -0.16 -0.03 0.10 -0.20 0.11 17 1 0.01 0.03 0.07 -0.10 0.12 -0.03 0.13 0.35 -0.04 18 1 -0.01 -0.00 -0.03 0.18 -0.12 -0.03 -0.01 -0.27 0.11 19 1 0.03 0.04 0.06 -0.21 0.16 0.00 -0.09 0.29 0.03 20 1 0.02 -0.01 0.03 0.11 -0.11 0.01 -0.07 -0.25 0.16 21 6 0.16 -0.08 0.20 0.00 0.00 0.01 -0.02 0.01 -0.01 22 1 0.28 -0.18 0.39 0.03 -0.01 0.04 -0.03 0.02 -0.03 23 6 -0.11 0.04 -0.12 -0.01 0.01 -0.02 0.01 -0.01 0.03 24 1 -0.11 0.06 -0.19 -0.02 0.01 -0.03 0.01 -0.01 0.03 25 8 0.01 -0.01 0.02 0.00 -0.02 0.05 -0.00 0.01 -0.02 26 6 0.10 -0.05 0.11 -0.02 0.01 -0.03 -0.01 0.01 -0.00 27 6 -0.16 0.07 -0.20 0.01 -0.00 0.00 0.01 0.00 0.01 28 1 -0.25 0.12 -0.38 0.05 -0.02 0.05 0.02 -0.00 0.02 29 1 0.10 -0.08 0.17 -0.02 0.02 -0.04 -0.01 0.01 -0.00 22 23 24 A A A Frequencies -- 649.2886 686.2729 709.3896 Red. masses -- 4.2877 2.3823 5.2896 Frc consts -- 1.0650 0.6611 1.5683 IR Inten -- 23.7505 28.7510 3.1356 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.09 0.03 -0.01 -0.02 -0.01 0.05 -0.12 0.15 2 8 -0.12 -0.03 0.00 0.03 -0.01 -0.01 0.04 -0.05 -0.08 3 7 -0.00 0.08 0.02 0.00 -0.01 -0.01 -0.02 0.03 -0.13 4 6 -0.18 0.09 0.03 0.02 -0.03 0.01 0.00 -0.06 0.29 5 8 0.12 -0.02 -0.02 -0.03 -0.01 -0.01 0.02 0.07 -0.05 6 6 -0.20 -0.07 -0.09 0.02 0.04 0.03 -0.16 0.07 -0.01 7 1 -0.42 -0.26 -0.19 0.06 0.07 0.04 -0.41 0.05 -0.21 8 6 0.21 -0.11 0.02 -0.03 0.05 -0.00 -0.08 0.03 -0.02 9 1 0.44 -0.31 -0.03 -0.09 0.09 -0.02 -0.30 0.13 -0.22 10 6 0.00 0.00 0.01 0.03 0.06 0.13 0.14 0.01 -0.09 11 6 0.01 -0.04 -0.06 -0.03 -0.03 -0.10 0.10 -0.12 0.06 12 6 0.05 0.01 0.06 0.04 0.06 0.15 0.09 -0.15 0.02 13 6 -0.02 -0.03 -0.08 -0.03 -0.05 -0.10 -0.16 -0.01 0.08 14 6 -0.01 0.00 0.09 0.04 0.06 0.15 0.00 0.14 -0.08 15 6 -0.04 -0.05 -0.05 -0.03 -0.02 -0.10 0.02 0.15 -0.03 16 1 -0.03 -0.04 -0.03 -0.12 -0.17 -0.48 -0.11 0.03 -0.02 17 1 -0.01 0.04 0.17 -0.02 -0.06 -0.14 0.20 0.03 -0.18 18 1 -0.03 0.02 -0.10 -0.12 -0.19 -0.47 -0.19 -0.04 -0.02 19 1 0.08 0.05 0.14 -0.04 -0.06 -0.12 0.24 -0.05 -0.16 20 1 0.02 -0.04 -0.05 -0.13 -0.17 -0.46 -0.06 -0.10 0.01 21 6 -0.06 0.04 -0.03 0.01 -0.01 0.00 0.00 0.01 -0.01 22 1 -0.10 0.05 -0.09 0.01 -0.01 0.00 0.05 -0.03 0.06 23 6 0.03 -0.00 0.06 -0.01 0.00 -0.01 -0.01 0.01 -0.02 24 1 0.04 -0.02 0.12 -0.00 0.00 -0.01 0.00 0.01 -0.04 25 8 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.02 -0.03 0.05 26 6 -0.03 0.04 -0.04 0.00 -0.01 0.01 -0.00 0.00 -0.02 27 6 0.06 0.00 0.05 -0.01 -0.01 -0.00 0.01 -0.00 -0.01 28 1 0.09 -0.02 0.08 -0.03 0.01 -0.01 0.06 -0.03 0.07 29 1 -0.04 0.07 -0.10 0.00 -0.01 0.00 -0.03 0.04 -0.10 25 26 27 A A A Frequencies -- 717.1448 743.0499 753.3808 Red. masses -- 6.1270 3.4058 2.1956 Frc consts -- 1.8566 1.1079 0.7342 IR Inten -- 28.6401 3.5810 76.4985 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 -0.27 0.11 0.03 0.17 0.04 -0.04 0.15 2 8 0.08 -0.13 0.01 -0.06 0.05 -0.01 -0.02 0.02 -0.03 3 7 0.00 -0.07 -0.00 0.00 0.00 -0.07 -0.02 0.05 -0.08 4 6 -0.12 -0.12 0.14 0.05 -0.12 0.13 0.05 -0.06 0.04 5 8 -0.08 -0.11 -0.09 -0.05 -0.03 -0.05 -0.02 -0.01 -0.02 6 6 -0.15 0.24 0.18 0.04 0.03 -0.04 0.06 -0.00 -0.01 7 1 -0.05 0.06 0.35 -0.01 0.01 -0.08 0.04 0.07 -0.06 8 6 0.17 0.30 0.07 0.12 0.06 -0.05 -0.00 0.02 -0.04 9 1 0.16 0.25 -0.11 0.11 0.04 -0.15 -0.08 0.07 -0.08 10 6 -0.02 -0.01 0.02 -0.10 -0.06 -0.12 0.02 0.06 0.15 11 6 -0.02 -0.00 -0.02 -0.03 0.09 0.05 -0.03 0.00 -0.06 12 6 -0.03 0.02 -0.03 -0.06 0.08 -0.02 -0.01 0.02 -0.02 13 6 0.02 0.00 -0.03 0.10 0.04 0.05 0.01 -0.03 -0.09 14 6 -0.00 -0.03 -0.02 -0.01 -0.09 0.04 -0.02 -0.04 0.00 15 6 0.00 -0.04 -0.01 0.01 -0.06 0.11 -0.03 -0.05 -0.06 16 1 0.06 0.04 0.19 -0.01 -0.12 -0.17 0.05 0.06 0.19 17 1 0.01 0.08 0.22 -0.23 -0.19 -0.31 0.05 0.14 0.43 18 1 0.09 0.10 0.25 -0.02 -0.15 -0.42 0.14 0.22 0.47 19 1 0.02 0.10 0.21 -0.24 -0.13 -0.31 0.06 0.15 0.39 20 1 0.06 0.06 0.17 -0.02 -0.02 -0.17 0.05 0.07 0.13 21 6 0.00 -0.02 -0.01 -0.03 0.00 -0.02 -0.02 0.00 -0.03 22 1 -0.01 -0.03 -0.02 0.12 -0.05 0.18 0.15 -0.04 0.19 23 6 -0.02 0.01 -0.04 -0.00 0.00 0.00 0.01 -0.00 0.00 24 1 0.08 -0.08 0.14 0.04 -0.04 0.10 0.02 -0.02 0.04 25 8 0.01 -0.02 -0.02 -0.02 0.01 -0.03 -0.01 0.01 -0.01 26 6 0.02 -0.02 0.05 0.00 -0.00 0.01 0.01 -0.00 0.01 27 6 -0.01 -0.02 -0.01 -0.03 0.01 -0.02 -0.03 0.01 -0.03 28 1 0.00 -0.03 -0.02 0.13 -0.09 0.16 0.14 -0.10 0.17 29 1 -0.07 0.02 -0.13 0.02 -0.02 0.06 0.05 -0.03 0.10 28 29 30 A A A Frequencies -- 769.4062 777.1421 815.1343 Red. masses -- 6.6068 1.3994 1.2538 Frc consts -- 2.3044 0.4980 0.4908 IR Inten -- 7.1020 47.6668 1.4000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.11 -0.32 -0.02 0.00 -0.05 0.00 -0.00 0.01 2 8 0.01 0.03 0.11 0.01 -0.01 0.01 -0.00 -0.00 -0.00 3 7 -0.01 0.02 -0.01 -0.00 -0.01 0.03 -0.00 -0.00 -0.00 4 6 0.20 -0.18 0.33 -0.03 0.03 -0.04 -0.00 -0.00 -0.00 5 8 -0.02 0.09 -0.07 0.01 0.00 0.01 -0.00 0.00 0.00 6 6 0.05 0.00 -0.26 -0.02 -0.01 0.02 0.00 0.00 0.00 7 1 -0.13 0.09 -0.46 -0.00 -0.03 0.04 0.01 -0.01 0.02 8 6 -0.01 -0.18 0.18 -0.01 -0.01 0.02 0.00 0.00 -0.00 9 1 0.15 -0.24 0.34 0.00 -0.01 0.04 0.01 0.00 0.01 10 6 -0.00 0.02 0.04 0.00 -0.00 -0.01 -0.00 -0.00 0.00 11 6 -0.01 0.02 -0.01 0.01 -0.01 0.01 0.02 0.03 0.08 12 6 -0.01 0.02 -0.00 0.01 -0.01 0.01 0.01 0.03 0.05 13 6 0.02 -0.01 -0.02 -0.01 0.00 0.02 0.00 0.00 0.01 14 6 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.02 -0.05 15 6 -0.01 -0.02 -0.01 0.00 0.01 -0.01 -0.02 -0.03 -0.08 16 1 0.01 0.01 0.05 0.01 0.03 0.02 0.14 0.21 0.52 17 1 -0.01 0.02 0.09 0.02 -0.00 -0.05 0.09 0.14 0.35 18 1 0.04 0.04 0.07 -0.04 -0.03 -0.07 -0.01 -0.02 -0.05 19 1 -0.02 0.01 0.05 0.02 -0.03 -0.08 -0.10 -0.16 -0.40 20 1 -0.01 0.02 -0.03 -0.01 -0.03 -0.03 -0.12 -0.20 -0.48 21 6 -0.04 0.05 0.02 -0.06 0.02 -0.07 0.01 0.00 0.01 22 1 -0.04 0.07 0.02 0.40 -0.08 0.50 -0.03 0.01 -0.04 23 6 0.01 -0.03 0.05 0.02 -0.02 0.01 -0.00 0.00 -0.00 24 1 0.04 -0.05 0.05 0.04 -0.08 0.17 -0.00 0.01 -0.02 25 8 -0.00 -0.01 -0.01 0.04 0.01 -0.01 -0.01 -0.00 0.00 26 6 -0.00 0.01 -0.05 0.02 0.01 0.02 -0.00 -0.00 -0.00 27 6 0.02 0.06 0.00 -0.07 0.03 -0.07 0.01 0.00 -0.00 28 1 0.13 -0.00 0.15 0.42 -0.28 0.44 -0.00 0.01 -0.03 29 1 -0.02 -0.02 -0.01 0.05 -0.06 0.18 -0.01 0.00 -0.01 31 32 33 A A A Frequencies -- 849.7230 869.1253 871.7066 Red. masses -- 5.7040 4.1222 1.1571 Frc consts -- 2.4265 1.8346 0.5180 IR Inten -- 24.0417 2.6870 0.7769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.02 -0.00 -0.02 0.03 -0.00 -0.01 0.03 2 8 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.00 3 7 -0.01 0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 -0.01 4 6 0.00 -0.00 0.02 0.00 0.01 -0.03 0.01 -0.02 0.03 5 8 0.00 0.01 -0.00 -0.00 -0.00 0.01 -0.01 0.00 -0.01 6 6 -0.01 0.01 -0.05 0.00 0.00 0.04 -0.02 0.03 -0.01 7 1 -0.10 -0.01 -0.12 0.08 -0.05 0.13 0.28 -0.36 0.42 8 6 -0.01 0.03 -0.04 -0.00 0.03 -0.03 -0.01 -0.02 -0.02 9 1 -0.11 0.09 -0.11 -0.05 0.05 -0.08 0.22 -0.04 0.43 10 6 -0.00 0.00 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 11 6 0.00 -0.00 0.01 -0.00 -0.01 -0.02 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 0.01 0.02 -0.00 -0.00 -0.01 14 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.00 16 1 -0.01 -0.00 -0.00 0.03 0.04 0.09 -0.01 -0.01 -0.04 17 1 0.02 0.02 0.03 -0.02 -0.04 -0.09 0.00 -0.00 -0.00 18 1 0.01 0.01 0.03 -0.03 -0.04 -0.10 0.01 0.01 0.03 19 1 0.01 -0.00 -0.01 0.01 0.00 0.00 0.01 0.01 0.02 20 1 -0.01 -0.02 -0.04 0.04 0.06 0.14 -0.01 -0.01 -0.02 21 6 -0.17 -0.08 0.13 -0.17 0.11 0.22 0.01 0.02 -0.03 22 1 -0.14 0.30 -0.06 -0.49 -0.05 -0.01 0.12 0.01 0.09 23 6 -0.04 -0.19 -0.03 -0.12 -0.10 0.04 -0.03 0.00 -0.02 24 1 -0.37 -0.08 0.10 0.13 -0.18 -0.10 -0.19 0.13 -0.21 25 8 0.38 0.07 -0.17 -0.01 -0.15 -0.05 0.03 -0.02 0.03 26 6 -0.04 0.16 0.11 0.12 -0.05 -0.10 -0.03 0.02 0.00 27 6 -0.15 -0.03 0.14 0.17 0.25 -0.09 0.02 -0.00 -0.02 28 1 -0.09 -0.18 -0.29 0.52 -0.02 0.01 0.08 -0.05 -0.00 29 1 -0.42 -0.04 0.07 -0.12 -0.19 -0.10 -0.27 0.11 -0.40 34 35 36 A A A Frequencies -- 878.1331 880.3534 900.1369 Red. masses -- 1.2978 1.3233 1.3245 Frc consts -- 0.5896 0.6043 0.6323 IR Inten -- 0.2864 3.7953 13.1595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.00 -0.00 -0.02 -0.01 0.00 0.02 0.01 -0.00 2 8 0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.01 -0.00 3 7 0.00 -0.01 0.01 -0.00 0.03 -0.01 -0.00 -0.01 -0.00 4 6 0.03 0.01 -0.02 0.03 -0.01 -0.01 -0.02 0.00 0.01 5 8 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.00 6 6 -0.02 -0.01 -0.02 -0.01 -0.01 -0.02 0.02 0.00 0.02 7 1 0.06 -0.12 0.09 0.09 -0.10 0.10 -0.09 0.15 -0.14 8 6 0.02 -0.02 0.01 0.01 -0.02 0.01 -0.02 0.02 -0.02 9 1 -0.14 -0.01 -0.32 -0.13 -0.00 -0.24 0.12 0.01 0.26 10 6 -0.01 -0.01 -0.02 0.01 0.01 0.04 0.00 0.00 0.00 11 6 0.01 0.02 0.05 -0.02 -0.03 -0.06 -0.00 -0.00 -0.01 12 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.02 -0.05 0.02 0.03 0.06 0.00 0.00 0.01 14 6 -0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.00 -0.00 15 6 0.01 0.02 0.05 -0.02 -0.03 -0.06 -0.00 -0.00 -0.00 16 1 -0.08 -0.11 -0.30 0.09 0.15 0.40 -0.00 0.01 0.04 17 1 0.04 0.05 0.12 -0.04 -0.05 -0.13 0.01 0.01 0.02 18 1 0.07 0.11 0.28 -0.09 -0.14 -0.36 -0.01 -0.02 -0.04 19 1 0.00 0.02 0.04 -0.01 -0.03 -0.07 -0.01 -0.01 -0.02 20 1 -0.08 -0.13 -0.32 0.11 0.16 0.40 0.01 0.01 0.04 21 6 -0.05 0.01 -0.02 -0.02 -0.00 -0.03 -0.07 0.05 -0.04 22 1 0.10 -0.11 0.23 0.10 -0.06 0.13 0.36 -0.06 0.50 23 6 -0.02 0.04 -0.01 -0.00 0.04 -0.01 -0.03 -0.05 0.00 24 1 0.24 -0.19 0.38 0.16 -0.12 0.29 -0.13 0.04 -0.17 25 8 -0.01 -0.03 -0.02 -0.00 -0.01 -0.01 0.00 -0.00 0.00 26 6 0.03 0.01 0.03 0.01 0.02 0.04 0.02 -0.03 -0.04 27 6 0.05 0.00 0.03 0.01 -0.03 0.03 0.07 0.01 0.06 28 1 -0.12 0.09 -0.20 -0.12 0.04 -0.16 -0.36 0.28 -0.40 29 1 -0.14 0.09 -0.28 -0.14 0.11 -0.26 0.12 -0.09 0.15 37 38 39 A A A Frequencies -- 926.4210 936.8399 944.6023 Red. masses -- 1.3457 1.2018 1.6684 Frc consts -- 0.6805 0.6214 0.8771 IR Inten -- 0.1576 0.0317 11.7877 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 0.05 0.02 -0.02 2 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.03 -0.00 3 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 0.01 -0.02 4 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.05 0.01 -0.03 5 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 0.01 6 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.07 0.01 0.07 7 1 0.01 -0.00 0.01 -0.01 0.00 -0.00 -0.10 0.45 -0.14 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.08 -0.05 0.03 9 1 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.22 -0.36 10 6 0.00 0.00 0.01 -0.00 -0.01 -0.02 0.06 0.01 -0.02 11 6 -0.02 -0.02 -0.07 -0.01 -0.01 -0.02 -0.01 0.03 -0.01 12 6 0.02 0.03 0.08 0.02 0.03 0.07 -0.05 0.05 -0.01 13 6 0.00 0.01 0.02 -0.02 -0.03 -0.08 0.01 0.00 -0.00 14 6 -0.03 -0.04 -0.10 0.01 0.02 0.05 -0.03 -0.06 0.03 15 6 0.02 0.02 0.06 -0.00 -0.00 -0.00 0.00 -0.03 0.01 16 1 -0.09 -0.14 -0.36 0.03 0.05 0.13 -0.01 -0.04 0.03 17 1 0.14 0.23 0.57 -0.10 -0.16 -0.39 -0.08 -0.04 0.03 18 1 -0.03 -0.04 -0.11 0.14 0.22 0.55 0.00 -0.00 0.00 19 1 -0.11 -0.18 -0.44 -0.13 -0.22 -0.53 -0.09 0.02 0.02 20 1 0.09 0.15 0.36 0.06 0.09 0.23 -0.04 0.04 -0.03 21 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 22 1 -0.01 -0.00 -0.01 0.01 0.00 0.00 0.08 0.02 0.09 23 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 -0.01 0.04 24 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.22 0.21 -0.36 25 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 0.01 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.03 0.04 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.03 28 1 0.02 -0.01 0.03 -0.01 0.00 -0.01 0.08 -0.06 0.06 29 1 -0.01 0.00 -0.01 0.00 -0.00 0.00 -0.23 0.10 -0.43 40 41 42 A A A Frequencies -- 984.0966 994.8134 1015.7532 Red. masses -- 1.3016 2.5014 1.9809 Frc consts -- 0.7427 1.4586 1.2042 IR Inten -- 0.4945 9.7203 37.9740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 0.03 -0.00 0.00 0.00 0.00 -0.00 2 8 0.00 0.00 0.00 0.01 -0.02 -0.01 -0.00 0.00 0.00 3 7 0.02 0.01 -0.00 0.14 0.02 -0.04 0.00 -0.00 0.00 4 6 0.03 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 5 8 0.00 0.01 0.00 0.01 0.02 0.01 -0.00 -0.00 0.00 6 6 -0.06 0.03 -0.04 -0.12 -0.02 0.00 0.00 0.00 0.01 7 1 0.21 -0.32 0.35 -0.10 -0.23 0.12 -0.01 0.03 -0.01 8 6 0.01 -0.01 0.05 -0.14 0.01 -0.01 0.00 -0.01 0.00 9 1 -0.22 -0.00 -0.43 -0.00 0.07 0.47 0.01 -0.01 -0.01 10 6 0.02 0.00 -0.00 0.12 0.02 -0.04 0.00 -0.00 -0.00 11 6 -0.00 0.01 -0.00 0.01 0.07 -0.03 -0.02 -0.07 0.03 12 6 -0.01 0.01 -0.00 -0.08 0.08 -0.01 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.05 -0.01 0.02 0.08 0.01 -0.03 14 6 -0.01 -0.02 0.01 -0.04 -0.10 0.05 -0.00 -0.00 0.00 15 6 0.00 -0.01 0.00 0.04 -0.07 0.01 -0.06 0.06 -0.01 16 1 -0.00 -0.01 0.01 0.02 -0.09 0.04 -0.06 0.05 -0.04 17 1 -0.01 -0.01 0.01 -0.08 -0.09 0.06 -0.01 0.01 0.01 18 1 -0.00 -0.00 -0.00 -0.06 -0.01 0.02 0.09 0.01 -0.03 19 1 -0.02 0.01 0.00 -0.12 0.07 0.00 -0.01 -0.01 0.01 20 1 -0.01 0.01 -0.00 -0.02 0.09 -0.04 -0.03 -0.07 0.04 21 6 -0.03 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.02 0.03 22 1 -0.01 -0.12 0.08 -0.01 0.10 -0.09 0.22 0.52 -0.02 23 6 0.05 -0.00 0.04 -0.02 -0.01 -0.08 0.05 -0.12 -0.08 24 1 -0.09 0.18 -0.35 0.26 -0.30 0.45 0.20 -0.16 -0.20 25 8 0.00 -0.00 0.00 0.00 -0.01 0.02 -0.11 -0.02 0.04 26 6 -0.06 0.04 -0.04 0.00 0.05 -0.03 0.04 0.14 0.04 27 6 0.03 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.04 0.01 28 1 0.02 -0.04 -0.16 -0.02 0.01 -0.04 0.27 -0.36 -0.40 29 1 0.14 -0.13 0.47 0.20 -0.02 0.30 0.16 0.26 -0.02 43 44 45 A A A Frequencies -- 1018.0978 1042.1296 1043.2465 Red. masses -- 4.4567 1.5686 2.0341 Frc consts -- 2.7217 1.0037 1.3044 IR Inten -- 2.4747 0.9086 3.5747 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.02 -0.01 0.01 0.02 0.00 0.00 2 8 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 3 7 0.06 0.01 -0.02 -0.00 -0.01 -0.00 0.03 0.01 -0.01 4 6 0.03 -0.00 -0.00 0.02 0.00 -0.01 0.02 -0.00 -0.00 5 8 0.01 0.02 0.01 -0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.06 -0.00 0.00 -0.02 0.01 -0.01 -0.04 0.01 0.01 7 1 -0.01 -0.06 0.08 0.08 -0.20 0.17 0.08 0.08 0.09 8 6 -0.06 -0.00 -0.00 0.03 0.01 0.02 -0.04 -0.02 -0.00 9 1 0.00 -0.02 0.11 -0.09 -0.01 -0.28 0.05 -0.10 -0.02 10 6 0.07 0.01 -0.02 -0.00 -0.00 0.01 0.01 0.00 -0.00 11 6 -0.09 -0.25 0.12 0.00 -0.00 -0.00 -0.06 0.08 -0.02 12 6 -0.06 0.05 -0.01 -0.00 0.01 -0.00 0.05 -0.15 0.05 13 6 0.29 0.04 -0.09 -0.01 -0.00 0.00 0.11 0.01 -0.04 14 6 -0.03 -0.06 0.03 0.00 -0.00 0.00 -0.02 0.15 -0.06 15 6 -0.20 0.21 -0.03 -0.00 0.00 -0.00 -0.02 -0.09 0.04 16 1 -0.20 0.21 -0.06 0.01 0.02 0.00 -0.27 -0.29 0.20 17 1 -0.08 -0.03 0.04 0.02 -0.01 -0.00 -0.37 0.29 -0.02 18 1 0.30 0.05 -0.10 -0.01 -0.01 0.01 0.12 0.02 -0.04 19 1 -0.08 0.02 0.01 0.01 0.02 -0.01 -0.20 -0.37 0.20 20 1 -0.09 -0.25 0.15 0.02 -0.01 0.00 -0.39 0.19 -0.00 21 6 0.01 -0.02 -0.02 0.03 0.03 0.00 0.01 -0.00 -0.00 22 1 -0.14 -0.29 -0.02 0.21 0.46 -0.08 0.01 0.04 -0.03 23 6 -0.04 0.07 0.02 -0.05 -0.13 0.02 -0.02 -0.01 -0.01 24 1 -0.05 0.01 0.26 -0.28 -0.08 0.17 -0.00 -0.05 0.12 25 8 0.07 0.01 -0.01 -0.00 0.05 0.02 0.01 0.00 0.01 26 6 -0.03 -0.07 -0.04 0.06 -0.06 -0.10 -0.01 0.00 -0.01 27 6 0.01 0.03 -0.00 -0.04 0.02 0.02 0.01 0.01 0.00 28 1 -0.15 0.22 0.26 -0.24 0.26 0.38 -0.01 0.02 0.02 29 1 -0.04 -0.18 0.13 0.30 0.12 -0.20 0.03 -0.03 0.08 46 47 48 A A A Frequencies -- 1049.7219 1059.2836 1089.0656 Red. masses -- 3.3142 1.2667 1.3937 Frc consts -- 2.1517 0.8374 0.9739 IR Inten -- 19.0757 2.7650 13.6365 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.01 -0.05 0.02 -0.00 0.02 -0.01 -0.00 -0.01 2 8 -0.01 -0.09 -0.02 0.00 -0.02 -0.01 -0.00 0.01 0.00 3 7 -0.00 0.28 0.12 -0.03 0.01 0.01 0.01 0.00 -0.00 4 6 -0.11 -0.03 0.05 0.01 -0.01 0.02 -0.01 0.00 -0.01 5 8 0.01 -0.08 -0.05 0.00 0.01 0.00 -0.00 -0.01 -0.00 6 6 0.10 -0.02 -0.05 -0.02 0.06 0.01 0.02 -0.03 -0.00 7 1 0.44 0.19 0.14 0.37 0.46 0.18 -0.20 -0.16 -0.15 8 6 -0.09 -0.04 0.03 -0.03 -0.06 -0.03 0.02 0.03 0.02 9 1 -0.53 0.32 0.06 0.34 -0.42 -0.18 -0.21 0.20 -0.01 10 6 -0.02 0.03 -0.08 -0.04 -0.01 0.01 0.02 0.00 -0.00 11 6 -0.03 -0.05 0.04 0.01 -0.01 0.00 -0.00 0.00 -0.00 12 6 0.04 -0.02 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 13 6 -0.01 0.04 -0.02 -0.03 -0.00 0.01 0.00 0.00 -0.00 14 6 -0.03 -0.04 0.03 0.01 -0.01 0.00 -0.00 -0.00 0.00 15 6 0.05 -0.03 0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 16 1 0.09 -0.02 -0.10 0.06 0.06 -0.06 -0.01 -0.02 -0.00 17 1 -0.15 -0.01 0.03 0.09 -0.04 -0.01 -0.02 0.00 0.01 18 1 -0.06 0.25 -0.08 -0.03 0.00 0.01 0.00 0.01 -0.00 19 1 0.14 0.05 -0.06 0.07 0.06 -0.04 -0.02 -0.01 0.01 20 1 -0.12 -0.06 -0.04 0.09 -0.04 -0.00 -0.03 0.01 0.00 21 6 -0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.03 -0.04 22 1 0.03 0.05 0.01 0.06 0.13 -0.07 0.21 0.38 -0.11 23 6 -0.01 -0.01 0.00 -0.05 -0.00 -0.02 -0.07 0.02 0.06 24 1 -0.00 -0.02 0.01 -0.05 -0.09 0.31 -0.36 0.08 0.28 25 8 -0.00 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.00 0.00 26 6 0.02 -0.01 -0.01 -0.04 0.01 -0.01 -0.06 -0.06 0.02 27 6 -0.01 0.00 0.00 0.03 0.01 -0.01 0.07 0.01 -0.05 28 1 -0.04 0.04 0.05 0.05 -0.03 -0.13 0.23 -0.18 -0.32 29 1 0.01 0.03 -0.09 -0.05 -0.14 0.25 -0.33 -0.27 0.13 49 50 51 A A A Frequencies -- 1100.7825 1152.1702 1159.1112 Red. masses -- 1.6098 3.0385 3.6378 Frc consts -- 1.1493 2.3765 2.8796 IR Inten -- 4.4034 4.7315 75.7650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.01 -0.01 -0.01 0.01 -0.15 -0.13 0.02 2 8 0.01 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.05 -0.03 3 7 0.00 -0.03 -0.00 0.00 0.00 -0.00 -0.01 0.25 0.10 4 6 0.05 -0.01 -0.03 -0.01 -0.00 0.01 0.16 -0.08 -0.10 5 8 -0.01 0.01 0.01 0.00 0.00 -0.00 -0.02 -0.05 -0.01 6 6 -0.03 0.01 0.02 -0.01 0.00 -0.01 -0.07 0.03 0.06 7 1 -0.16 -0.07 -0.06 0.09 0.01 0.08 -0.42 -0.14 -0.17 8 6 0.03 0.02 -0.01 -0.01 0.00 -0.01 0.06 0.07 -0.02 9 1 0.18 -0.10 -0.01 0.09 -0.06 0.06 0.43 -0.21 0.03 10 6 -0.01 0.05 -0.01 0.01 0.00 -0.00 -0.01 0.01 -0.04 11 6 -0.09 -0.05 0.04 -0.00 0.00 -0.00 0.03 -0.00 0.00 12 6 0.06 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 13 6 -0.02 0.08 -0.03 0.00 0.00 -0.00 0.00 -0.02 0.00 14 6 -0.04 -0.06 0.03 -0.00 -0.00 0.00 0.00 0.01 -0.00 15 6 0.10 -0.03 -0.02 0.00 0.00 0.00 -0.02 -0.01 0.02 16 1 0.40 0.21 -0.18 -0.01 -0.01 -0.00 -0.22 -0.18 0.08 17 1 -0.25 0.02 0.06 -0.01 -0.00 0.00 0.07 -0.02 -0.01 18 1 -0.12 0.48 -0.17 0.00 0.00 -0.00 0.02 -0.09 0.03 19 1 0.22 0.08 -0.09 -0.01 -0.00 0.00 -0.05 -0.03 0.02 20 1 -0.46 0.09 0.08 -0.02 0.01 0.00 0.26 -0.12 -0.07 21 6 0.00 -0.00 -0.00 -0.10 0.09 0.13 0.02 -0.01 -0.02 22 1 0.00 -0.01 0.00 0.07 0.52 0.10 0.06 0.07 -0.03 23 6 0.00 0.00 0.00 0.01 0.23 0.03 -0.04 0.05 0.06 24 1 -0.01 0.01 -0.01 0.29 0.15 -0.03 -0.18 0.14 -0.01 25 8 0.00 -0.00 -0.00 0.07 0.01 -0.02 0.00 -0.11 -0.04 26 6 -0.00 0.01 -0.00 0.03 -0.18 -0.14 0.03 0.09 -0.01 27 6 -0.00 -0.00 0.00 -0.10 -0.16 0.03 -0.02 -0.02 0.01 28 1 -0.01 0.01 -0.01 0.09 -0.43 -0.28 -0.06 0.03 0.08 29 1 0.02 0.01 0.02 0.32 -0.05 -0.13 0.18 0.11 0.11 52 53 54 A A A Frequencies -- 1182.1643 1183.7685 1197.3539 Red. masses -- 1.1590 3.0388 1.1589 Frc consts -- 0.9543 2.5089 0.9789 IR Inten -- 6.5011 72.8490 3.2589 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.06 -0.05 0.01 0.02 0.01 -0.01 2 8 0.00 -0.00 -0.00 0.01 -0.02 -0.01 -0.00 -0.00 -0.00 3 7 -0.00 0.01 0.01 -0.00 0.10 0.04 0.01 0.00 -0.00 4 6 0.01 -0.00 -0.01 0.06 -0.03 -0.04 0.02 -0.00 -0.01 5 8 -0.00 -0.00 -0.00 -0.01 -0.02 -0.01 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 7 1 -0.03 -0.03 -0.00 -0.17 -0.16 -0.04 -0.03 -0.02 0.00 8 6 0.00 0.00 0.00 0.01 0.03 0.00 -0.02 0.00 0.00 9 1 0.03 -0.03 -0.02 0.18 -0.13 -0.08 -0.03 0.02 0.02 10 6 0.00 -0.01 0.00 -0.01 0.02 -0.02 -0.04 -0.01 0.01 11 6 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.05 -0.01 -0.00 12 6 -0.02 -0.02 0.01 0.01 0.01 -0.01 -0.03 -0.04 0.02 13 6 -0.01 0.05 -0.02 0.01 -0.03 0.01 -0.01 0.00 0.00 14 6 0.03 -0.01 -0.00 -0.02 0.01 0.00 -0.04 0.03 -0.00 15 6 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.03 0.03 -0.02 16 1 -0.15 -0.13 0.09 0.01 0.00 -0.03 0.37 0.31 -0.22 17 1 0.46 -0.17 -0.05 -0.26 0.09 0.03 -0.40 0.16 0.03 18 1 -0.15 0.61 -0.21 0.09 -0.38 0.13 -0.01 0.03 -0.01 19 1 -0.32 -0.26 0.19 0.18 0.15 -0.11 -0.33 -0.29 0.20 20 1 0.16 -0.06 -0.01 0.00 -0.01 -0.02 0.50 -0.19 -0.05 21 6 -0.01 0.00 0.01 -0.03 0.01 0.04 -0.00 0.00 0.00 22 1 -0.03 -0.04 0.02 -0.11 -0.18 0.07 0.00 0.00 0.00 23 6 0.02 -0.02 -0.02 0.10 -0.11 -0.10 -0.00 0.00 -0.00 24 1 0.07 -0.05 -0.01 0.31 -0.22 -0.07 0.00 -0.00 0.00 25 8 -0.00 0.05 0.02 -0.00 0.22 0.09 0.00 0.00 0.00 26 6 -0.02 -0.04 -0.00 -0.09 -0.17 -0.01 -0.00 -0.00 -0.00 27 6 0.01 0.01 -0.00 0.03 0.03 -0.02 0.00 -0.00 0.00 28 1 0.03 -0.02 -0.04 0.12 -0.08 -0.18 -0.00 -0.00 -0.01 29 1 -0.07 -0.05 -0.03 -0.31 -0.24 -0.11 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1231.5072 1282.2481 1326.2959 Red. masses -- 4.3266 1.2479 2.0350 Frc consts -- 3.8661 1.2089 2.1091 IR Inten -- 50.7177 0.6171 6.1139 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.10 0.03 0.00 -0.00 0.00 -0.06 -0.04 -0.01 2 8 0.02 0.03 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.02 3 7 -0.06 -0.01 0.02 -0.00 -0.00 -0.00 -0.00 0.01 0.00 4 6 -0.23 0.04 0.08 -0.00 0.00 -0.00 0.06 -0.04 -0.02 5 8 0.02 -0.03 -0.02 -0.00 -0.00 0.00 0.01 0.03 0.01 6 6 0.12 0.05 -0.01 -0.00 0.00 -0.00 -0.17 -0.09 0.02 7 1 0.21 0.19 -0.01 -0.01 -0.01 -0.00 0.29 0.59 0.14 8 6 0.13 -0.02 -0.04 0.00 0.00 0.00 0.17 -0.04 -0.08 9 1 0.23 -0.14 -0.14 0.01 -0.01 -0.01 -0.31 0.51 0.31 10 6 0.29 0.04 -0.09 -0.00 0.00 0.00 0.00 -0.00 0.00 11 6 0.07 -0.01 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 12 6 -0.10 0.04 0.01 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 6 0.02 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 14 6 -0.07 -0.07 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 15 6 0.06 0.03 -0.03 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 1 -0.09 -0.11 0.06 0.00 0.00 0.00 -0.01 -0.01 0.00 17 1 -0.47 0.07 0.09 -0.00 0.00 -0.00 -0.01 0.00 0.00 18 1 0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 19 1 -0.41 -0.19 0.18 0.00 0.00 -0.00 0.00 0.00 -0.00 20 1 -0.12 0.08 0.00 0.00 0.00 0.00 0.01 -0.00 -0.00 21 6 -0.00 -0.00 -0.00 -0.02 -0.06 -0.01 -0.00 -0.00 0.00 22 1 -0.02 -0.03 -0.01 0.18 0.35 -0.05 0.00 -0.00 0.00 23 6 0.00 -0.01 -0.00 -0.06 0.03 0.04 0.01 -0.01 0.00 24 1 -0.02 0.00 -0.02 0.47 -0.11 -0.32 0.01 -0.00 -0.03 25 8 -0.01 0.00 -0.01 -0.00 0.02 0.01 -0.00 0.02 0.01 26 6 0.00 0.01 0.01 0.06 0.05 -0.01 -0.01 -0.01 -0.01 27 6 0.00 0.00 0.00 0.03 -0.05 -0.04 0.00 -0.00 -0.00 28 1 -0.02 0.02 0.02 -0.19 0.20 0.27 -0.00 0.00 -0.00 29 1 -0.03 0.01 -0.02 -0.46 -0.33 0.14 -0.01 -0.03 0.02 58 59 60 A A A Frequencies -- 1346.3774 1398.2273 1407.0806 Red. masses -- 1.3566 5.0844 3.8251 Frc consts -- 1.4489 5.8566 4.4620 IR Inten -- 0.0549 176.6631 202.4965 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.00 -0.19 -0.11 0.02 -0.08 -0.05 -0.01 2 8 -0.00 0.01 0.01 0.04 0.01 -0.01 -0.01 0.04 0.02 3 7 0.00 -0.05 -0.01 0.32 0.05 -0.09 0.19 0.02 -0.05 4 6 -0.01 0.00 0.00 -0.18 0.05 0.10 -0.08 0.04 0.03 5 8 0.00 0.01 0.01 0.04 -0.00 -0.01 -0.01 -0.04 -0.02 6 6 0.00 0.00 -0.00 -0.01 -0.18 -0.10 0.06 0.19 0.10 7 1 0.00 -0.01 0.00 0.35 0.20 0.02 -0.27 -0.08 -0.05 8 6 -0.00 -0.00 0.00 -0.01 0.19 0.06 0.07 -0.20 -0.07 9 1 -0.01 -0.00 -0.01 0.35 -0.14 -0.11 -0.28 0.09 0.02 10 6 -0.03 0.12 -0.03 -0.14 -0.02 0.04 -0.08 -0.01 0.02 11 6 -0.06 -0.00 0.01 -0.07 0.03 0.01 -0.04 0.02 0.01 12 6 -0.02 -0.04 0.02 0.02 -0.05 0.02 0.01 -0.03 0.01 13 6 0.01 -0.04 0.01 0.03 -0.00 -0.01 0.01 0.00 -0.01 14 6 0.03 -0.03 0.00 -0.01 0.05 -0.02 -0.01 0.03 -0.01 15 6 0.05 0.02 -0.02 -0.05 -0.04 0.03 -0.03 -0.03 0.02 16 1 -0.36 -0.33 0.23 0.17 0.15 -0.09 0.11 0.09 -0.05 17 1 -0.37 0.12 0.05 0.23 -0.03 -0.05 0.15 -0.02 -0.03 18 1 -0.06 0.25 -0.08 0.03 0.02 -0.02 0.02 -0.01 -0.00 19 1 0.28 0.20 -0.15 0.22 0.10 -0.10 0.12 0.05 -0.05 20 1 0.51 -0.22 -0.04 0.25 -0.10 -0.04 0.14 -0.06 -0.02 21 6 -0.00 0.00 0.00 -0.02 -0.04 -0.00 0.05 0.10 -0.01 22 1 -0.00 0.00 -0.00 0.01 0.02 -0.01 -0.03 -0.08 0.01 23 6 -0.00 0.00 -0.00 0.06 0.00 -0.00 -0.14 -0.03 0.04 24 1 0.00 -0.00 0.00 -0.16 0.10 0.02 0.40 -0.24 -0.18 25 8 0.00 -0.00 -0.00 -0.03 -0.00 0.00 0.08 0.01 -0.02 26 6 0.00 0.00 0.00 0.06 0.00 -0.00 -0.14 -0.01 0.05 27 6 0.00 -0.00 -0.00 -0.02 0.03 0.02 0.05 -0.06 -0.07 28 1 0.00 -0.00 0.01 0.01 0.00 -0.02 -0.03 0.03 0.04 29 1 0.00 0.00 -0.00 -0.15 -0.09 -0.05 0.37 0.30 0.04 61 62 63 A A A Frequencies -- 1418.5195 1443.6500 1454.5447 Red. masses -- 3.0810 2.8789 8.0347 Frc consts -- 3.6527 3.5351 10.0156 IR Inten -- 0.2106 10.0344 0.1061 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 2 8 0.01 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.01 3 7 -0.07 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.04 -0.01 4 6 0.02 -0.02 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 5 8 0.01 0.03 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 6 6 -0.03 -0.18 -0.08 0.01 -0.01 0.01 -0.00 -0.01 -0.01 7 1 0.20 0.12 -0.04 -0.02 0.03 -0.03 0.02 0.02 0.01 8 6 -0.03 0.18 0.07 -0.01 0.00 -0.01 0.00 0.00 -0.00 9 1 0.20 -0.05 -0.12 0.02 -0.00 0.04 0.00 0.01 -0.00 10 6 0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.09 0.37 -0.11 11 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.27 -0.14 -0.02 12 6 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.16 -0.18 0.11 13 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.09 0.36 -0.12 14 6 0.00 -0.01 0.00 0.00 -0.00 0.00 0.23 -0.12 -0.01 15 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.19 -0.21 0.13 16 1 -0.04 -0.04 0.02 0.00 0.00 0.00 0.11 0.04 -0.02 17 1 -0.06 0.01 0.01 0.00 -0.00 -0.00 0.02 -0.05 0.01 18 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.13 -0.52 0.18 19 1 -0.05 -0.02 0.02 -0.00 -0.00 0.00 0.02 -0.05 0.01 20 1 -0.06 0.02 0.01 -0.00 -0.00 0.00 -0.10 0.00 0.04 21 6 0.06 0.08 -0.04 -0.16 -0.12 0.10 0.00 0.00 -0.00 22 1 0.03 -0.04 -0.02 0.13 0.51 0.07 -0.00 -0.01 -0.00 23 6 -0.16 -0.05 0.08 0.13 0.06 -0.08 -0.00 -0.00 0.00 24 1 0.45 -0.23 -0.31 -0.22 0.18 0.19 0.00 -0.00 -0.00 25 8 0.08 0.01 -0.02 0.00 -0.01 -0.01 -0.00 0.00 0.00 26 6 -0.15 -0.03 0.09 -0.15 -0.02 0.11 0.00 0.00 -0.00 27 6 0.06 -0.03 -0.07 0.17 -0.01 -0.16 -0.00 -0.00 0.00 28 1 0.04 0.02 -0.00 -0.16 0.40 0.30 0.00 -0.01 -0.01 29 1 0.42 0.39 -0.05 0.25 0.30 -0.00 -0.01 -0.01 -0.00 64 65 66 A A A Frequencies -- 1479.3048 1496.1402 1526.0560 Red. masses -- 2.3118 3.6926 2.4245 Frc consts -- 2.9807 4.8700 3.3267 IR Inten -- 5.3257 1.6842 103.0462 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 2 8 0.00 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 3 7 -0.00 0.04 0.00 -0.01 -0.00 0.00 -0.08 -0.01 0.02 4 6 0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 5 8 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 6 6 -0.00 0.00 0.00 -0.00 -0.03 -0.01 0.00 -0.00 -0.00 7 1 -0.01 -0.00 -0.00 0.02 0.02 -0.02 0.01 -0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.00 0.03 0.02 0.00 0.01 0.00 9 1 -0.00 0.00 0.01 0.02 0.00 -0.02 0.01 0.00 -0.00 10 6 0.03 -0.11 0.04 0.00 -0.00 0.00 0.16 0.02 -0.05 11 6 0.11 0.05 -0.05 0.00 -0.00 -0.00 -0.08 0.08 -0.01 12 6 -0.16 -0.03 0.05 0.00 0.00 -0.00 -0.09 -0.11 0.07 13 6 0.02 -0.09 0.03 -0.00 -0.00 0.00 0.10 0.01 -0.03 14 6 0.16 0.02 -0.05 0.00 -0.00 -0.00 -0.14 0.08 0.00 15 6 -0.13 0.01 0.03 0.00 0.00 -0.00 -0.03 -0.10 0.05 16 1 0.09 0.22 -0.11 -0.00 -0.00 0.01 0.35 0.20 -0.16 17 1 -0.35 0.22 -0.00 -0.01 0.00 0.00 0.47 -0.13 -0.07 18 1 -0.14 0.58 -0.20 -0.00 0.00 -0.00 0.12 0.02 -0.04 19 1 0.23 0.31 -0.18 -0.01 -0.00 0.00 0.37 0.25 -0.19 20 1 -0.19 0.18 -0.02 -0.01 0.00 0.00 0.43 -0.09 -0.07 21 6 -0.00 -0.00 0.00 0.01 0.31 0.10 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 -0.32 -0.28 0.18 0.00 0.00 0.00 23 6 0.00 0.00 -0.00 0.05 -0.08 -0.06 -0.00 -0.00 -0.00 24 1 -0.00 0.00 -0.00 -0.31 -0.01 0.26 0.00 -0.00 -0.00 25 8 0.00 0.00 0.00 -0.03 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.04 0.10 0.01 -0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.03 -0.29 -0.15 0.00 -0.00 -0.00 28 1 -0.00 0.00 -0.00 -0.33 0.06 0.31 -0.00 0.00 -0.00 29 1 0.00 0.00 0.00 -0.31 -0.19 0.19 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1619.5122 1630.9985 1736.5828 Red. masses -- 5.8608 5.5182 12.2834 Frc consts -- 9.0568 8.6487 21.8253 IR Inten -- 2.0692 29.6324 585.8979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.02 -0.01 -0.01 -0.27 0.47 0.22 2 8 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.14 -0.30 -0.14 3 7 -0.00 0.04 0.00 0.03 0.00 -0.01 0.00 -0.06 -0.02 4 6 0.01 0.02 0.01 0.02 0.02 0.00 0.25 0.48 0.17 5 8 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.13 -0.31 -0.12 6 6 -0.00 0.00 0.00 -0.01 -0.00 0.00 -0.04 -0.06 -0.02 7 1 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.09 0.13 0.04 8 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.05 -0.06 -0.03 9 1 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.09 0.12 0.06 10 6 0.08 -0.30 0.10 -0.20 -0.03 0.06 -0.01 0.07 -0.01 11 6 -0.15 0.17 -0.03 0.29 -0.04 -0.06 -0.00 -0.02 0.01 12 6 -0.02 -0.20 0.09 -0.24 -0.10 0.10 0.01 0.01 -0.01 13 6 -0.08 0.33 -0.11 0.13 0.02 -0.04 0.00 -0.02 0.01 14 6 0.12 -0.18 0.04 -0.27 0.02 0.06 -0.02 0.01 -0.00 15 6 0.04 0.20 -0.09 0.26 0.12 -0.11 0.01 -0.02 0.00 16 1 -0.28 -0.05 0.08 -0.23 -0.29 0.17 -0.02 -0.04 0.06 17 1 -0.24 -0.07 0.09 0.28 -0.19 0.01 0.02 -0.01 -0.00 18 1 0.11 -0.45 0.15 0.15 0.01 -0.04 0.00 -0.00 0.01 19 1 0.26 -0.01 -0.06 0.18 0.25 -0.15 -0.01 -0.01 0.01 20 1 0.29 0.03 -0.09 -0.35 0.21 0.00 0.06 -0.03 0.04 21 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 23 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 24 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 25 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 27 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 29 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 0.01 70 71 72 A A A Frequencies -- 1791.0708 3190.9755 3200.9999 Red. masses -- 12.3407 1.0867 1.0908 Frc consts -- 23.3247 6.5193 6.5850 IR Inten -- 56.9956 0.1763 7.6381 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.48 -0.22 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -0.13 0.28 0.13 0.00 0.00 0.00 0.00 -0.00 0.00 3 7 -0.06 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.23 0.51 0.19 -0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.12 -0.31 -0.11 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.05 -0.06 -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 0.09 0.12 0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.05 0.05 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.09 -0.12 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.01 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.02 0.00 0.01 0.00 0.01 -0.00 0.00 0.01 -0.00 12 6 0.01 0.01 -0.01 0.03 -0.03 0.00 0.04 -0.04 0.01 13 6 -0.00 -0.00 0.00 -0.05 -0.01 0.02 -0.01 0.00 0.00 14 6 0.01 -0.00 -0.00 0.01 0.04 -0.02 -0.02 -0.05 0.02 15 6 -0.02 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 -0.00 16 1 0.01 0.02 0.01 -0.10 0.11 -0.02 0.13 -0.15 0.02 17 1 -0.02 0.01 0.00 -0.16 -0.49 0.24 0.18 0.58 -0.28 18 1 -0.01 0.00 0.00 0.60 0.08 -0.18 0.07 0.01 -0.02 19 1 -0.02 -0.01 0.01 -0.33 0.36 -0.06 -0.47 0.51 -0.09 20 1 -0.00 -0.02 -0.01 -0.03 -0.09 0.04 -0.04 -0.13 0.06 21 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 24 1 0.02 -0.02 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 0.00 0.00 0.00 26 6 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.01 -0.00 29 1 0.02 0.00 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 3213.0846 3218.0574 3226.7322 Red. masses -- 1.0957 1.0897 1.0948 Frc consts -- 6.6646 6.6488 6.7162 IR Inten -- 14.8183 0.0394 1.7942 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 7 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 8 -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 0.04 -0.02 -0.04 -0.00 0.00 0.00 7 1 -0.00 0.00 0.00 -0.40 0.20 0.47 0.00 -0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.04 -0.05 0.02 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 0.46 0.56 -0.21 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.02 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.06 -0.01 0.02 0.00 0.00 -0.00 -0.01 -0.00 0.00 14 6 -0.01 -0.03 0.01 0.00 0.00 -0.00 -0.01 -0.03 0.01 15 6 -0.01 0.02 -0.00 0.00 -0.00 -0.00 0.06 -0.06 0.01 16 1 0.18 -0.20 0.03 -0.00 0.00 -0.00 -0.62 0.68 -0.10 17 1 0.09 0.30 -0.14 -0.00 -0.00 0.00 0.09 0.28 -0.14 18 1 0.71 0.10 -0.22 -0.00 -0.00 0.00 0.12 0.02 -0.04 19 1 0.30 -0.33 0.06 -0.00 0.00 -0.00 0.03 -0.04 0.01 20 1 0.05 0.16 -0.08 0.00 0.00 -0.00 0.02 0.05 -0.03 21 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 1 -0.00 0.00 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.01 23 6 0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 0.00 24 1 -0.00 -0.00 -0.00 -0.03 -0.06 -0.02 0.00 0.00 0.00 25 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 1 0.01 0.01 -0.00 0.01 0.02 -0.00 -0.03 -0.04 0.01 29 1 0.00 -0.00 -0.00 0.03 -0.05 -0.03 -0.01 0.01 0.01 76 77 78 A A A Frequencies -- 3231.9835 3233.4419 3243.6596 Red. masses -- 1.0983 1.0948 1.0897 Frc consts -- 6.7594 6.7439 6.7553 IR Inten -- 1.0241 0.5106 0.3965 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 7 -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 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 6 0.04 -0.02 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.47 0.23 0.54 0.01 -0.00 -0.01 -0.04 0.02 0.04 8 6 0.03 0.05 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.39 -0.48 0.18 0.00 0.00 -0.00 0.04 0.05 -0.02 10 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.02 -0.07 0.04 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.01 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 1 -0.00 0.00 -0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 17 1 0.00 0.00 -0.00 -0.01 -0.04 0.02 -0.00 -0.01 0.00 18 1 0.00 0.00 -0.00 -0.07 -0.01 0.02 -0.00 -0.00 0.00 19 1 -0.00 0.00 -0.00 -0.17 0.18 -0.03 -0.00 0.00 -0.00 20 1 0.00 0.01 -0.00 0.27 0.83 -0.41 -0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.02 0.03 22 1 0.01 -0.01 -0.01 -0.00 0.00 0.00 0.33 -0.19 -0.30 23 6 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 24 1 0.03 0.07 0.02 -0.00 -0.00 -0.00 0.23 0.50 0.15 25 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.02 27 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.02 0.03 -0.01 28 1 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.25 -0.30 0.06 29 1 0.04 -0.07 -0.04 -0.00 0.00 0.00 -0.23 0.40 0.22 79 80 81 A A A Frequencies -- 3250.7108 3256.0552 3270.1404 Red. masses -- 1.0968 1.0963 1.1074 Frc consts -- 6.8285 6.8481 6.9773 IR Inten -- 0.4232 0.5155 0.6277 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 7 -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 8 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.06 0.03 0.07 -0.01 0.00 0.01 -0.01 0.01 0.01 8 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 -0.04 -0.05 0.02 0.02 0.03 -0.01 -0.01 -0.01 0.00 10 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 0.01 -0.02 0.00 -0.02 0.02 -0.00 -0.02 0.02 -0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -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 -0.00 -0.00 -0.00 20 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.02 -0.01 -0.02 0.04 -0.02 -0.03 -0.04 0.02 0.03 22 1 -0.20 0.12 0.18 -0.40 0.22 0.37 0.38 -0.22 -0.35 23 6 0.02 0.05 0.01 -0.02 -0.04 -0.01 0.01 0.02 0.00 24 1 -0.23 -0.49 -0.14 0.22 0.47 0.13 -0.10 -0.20 -0.06 25 8 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.03 -0.05 -0.03 0.02 -0.02 -0.01 0.01 -0.02 -0.01 27 6 0.01 0.02 -0.00 -0.03 -0.03 0.01 -0.04 -0.05 0.01 28 1 -0.15 -0.18 0.03 0.32 0.37 -0.08 0.47 0.55 -0.12 29 1 -0.33 0.56 0.31 -0.16 0.27 0.15 -0.13 0.22 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 241.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1901.237952 5632.674067 6097.280263 X 0.999974 0.001000 -0.007113 Y -0.001323 0.998958 -0.045623 Z 0.007060 0.045631 0.998933 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04556 0.01538 0.01421 Rotational constants (GHZ): 0.94925 0.32041 0.29599 1 imaginary frequencies ignored. Zero-point vibrational energy 577399.3 (Joules/Mol) 138.00174 (Kcal/Mol) Warning -- explicit consideration of 20 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.48 76.54 114.95 148.21 195.66 (Kelvin) 208.05 241.99 374.24 388.69 399.84 457.67 556.47 588.92 658.49 673.57 728.47 811.28 836.94 885.87 892.37 934.18 987.39 1020.65 1031.81 1069.08 1083.95 1107.00 1118.13 1172.80 1222.56 1250.48 1254.19 1263.44 1266.63 1295.10 1332.91 1347.90 1359.07 1415.90 1431.31 1461.44 1464.82 1499.39 1501.00 1510.32 1524.07 1566.92 1583.78 1657.72 1667.70 1700.87 1703.18 1722.73 1771.86 1844.87 1908.24 1937.14 2011.74 2024.48 2040.93 2077.09 2092.77 2128.39 2152.61 2195.65 2330.12 2346.64 2498.56 2576.95 4591.10 4605.52 4622.91 4630.07 4642.55 4650.10 4652.20 4666.90 4677.05 4684.74 4705.00 Zero-point correction= 0.219920 (Hartree/Particle) Thermal correction to Energy= 0.233568 Thermal correction to Enthalpy= 0.234513 Thermal correction to Gibbs Free Energy= 0.178795 Sum of electronic and zero-point Energies= -818.379131 Sum of electronic and thermal Energies= -818.365482 Sum of electronic and thermal Enthalpies= -818.364538 Sum of electronic and thermal Free Energies= -818.420255 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 146.566 54.799 117.267 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 32.546 Vibrational 144.789 48.837 42.380 Vibration 1 0.594 1.981 5.261 Vibration 2 0.596 1.976 4.695 Vibration 3 0.600 1.963 3.893 Vibration 4 0.605 1.947 3.397 Vibration 5 0.614 1.917 2.860 Vibration 6 0.616 1.908 2.742 Vibration 7 0.625 1.882 2.456 Vibration 8 0.668 1.746 1.661 Vibration 9 0.674 1.728 1.595 Vibration 10 0.679 1.714 1.547 Vibration 11 0.704 1.639 1.320 Vibration 12 0.755 1.498 1.013 Vibration 13 0.774 1.450 0.929 Vibration 14 0.816 1.344 0.773 Vibration 15 0.825 1.321 0.743 Vibration 16 0.862 1.236 0.643 Vibration 17 0.920 1.109 0.516 Vibration 18 0.938 1.071 0.482 Vibration 19 0.975 0.999 0.423 Vibration 20 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.575254D-82 -82.240140 -189.364921 Total V=0 0.823842D+19 18.915844 43.555340 Vib (Bot) 0.135173D-96 -96.869109 -223.049366 Vib (Bot) 1 0.517863D+01 0.714215 1.644540 Vib (Bot) 2 0.388484D+01 0.589373 1.357082 Vib (Bot) 3 0.257771D+01 0.411234 0.946902 Vib (Bot) 4 0.199109D+01 0.299092 0.688685 Vib (Bot) 5 0.149684D+01 0.175176 0.403357 Vib (Bot) 6 0.140437D+01 0.147481 0.339589 Vib (Bot) 7 0.119888D+01 0.078775 0.181385 Vib (Bot) 8 0.746680D+00 -0.126866 -0.292119 Vib (Bot) 9 0.715318D+00 -0.145501 -0.335028 Vib (Bot) 10 0.692595D+00 -0.159521 -0.367310 Vib (Bot) 11 0.591629D+00 -0.227950 -0.524875 Vib (Bot) 12 0.465252D+00 -0.332312 -0.765177 Vib (Bot) 13 0.432456D+00 -0.364058 -0.838274 Vib (Bot) 14 0.372346D+00 -0.429053 -0.987931 Vib (Bot) 15 0.360856D+00 -0.442666 -1.019277 Vib (Bot) 16 0.322786D+00 -0.491086 -1.130766 Vib (Bot) 17 0.274594D+00 -0.561309 -1.292462 Vib (Bot) 18 0.261510D+00 -0.582512 -1.341283 Vib (Bot) 19 0.238588D+00 -0.622352 -1.433019 Vib (Bot) 20 0.235727D+00 -0.627590 -1.445079 Vib (V=0) 0.193587D+05 4.286875 9.870895 Vib (V=0) 1 0.570271D+01 0.756081 1.740941 Vib (V=0) 2 0.441689D+01 0.645116 1.485435 Vib (V=0) 3 0.312576D+01 0.494955 1.139676 Vib (V=0) 4 0.255291D+01 0.407036 0.937236 Vib (V=0) 5 0.207814D+01 0.317675 0.731474 Vib (V=0) 6 0.199072D+01 0.299011 0.688498 Vib (V=0) 7 0.179896D+01 0.255022 0.587211 Vib (V=0) 8 0.139863D+01 0.145702 0.335491 Vib (V=0) 9 0.137274D+01 0.137589 0.316811 Vib (V=0) 10 0.135422D+01 0.131688 0.303224 Vib (V=0) 11 0.127461D+01 0.105378 0.242643 Vib (V=0) 12 0.118298D+01 0.072977 0.168035 Vib (V=0) 13 0.116107D+01 0.064860 0.149345 Vib (V=0) 14 0.112341D+01 0.050539 0.116370 Vib (V=0) 15 0.111662D+01 0.047904 0.110304 Vib (V=0) 16 0.109514D+01 0.039469 0.090882 Vib (V=0) 17 0.107044D+01 0.029562 0.068070 Vib (V=0) 18 0.106426D+01 0.027047 0.062278 Vib (V=0) 19 0.105401D+01 0.022844 0.052599 Vib (V=0) 20 0.105278D+01 0.022338 0.051436 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147123D+09 8.167679 18.806776 Rotational 0.289261D+07 6.461289 14.877668 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012168 0.000017641 0.000015412 2 8 -0.000004705 -0.000015238 -0.000010608 3 7 0.000024799 0.000039096 -0.000006312 4 6 0.000001393 -0.000025758 -0.000004781 5 8 -0.000002779 0.000009741 -0.000000085 6 6 -0.000007273 0.000014163 0.000003220 7 1 0.000008261 -0.000005276 0.000000708 8 6 -0.000019425 -0.000004118 -0.000000099 9 1 0.000000546 -0.000005857 0.000000439 10 6 -0.000023108 -0.000017546 -0.000001311 11 6 -0.000000859 -0.000010222 0.000009523 12 6 -0.000004502 0.000009580 -0.000013912 13 6 0.000015725 0.000001157 0.000010384 14 6 -0.000005995 -0.000005329 -0.000000713 15 6 0.000006347 0.000001462 -0.000005201 16 1 0.000002708 0.000001216 0.000000314 17 1 -0.000000990 0.000000416 -0.000001656 18 1 0.000000486 -0.000000351 0.000000013 19 1 -0.000001592 -0.000001383 -0.000000082 20 1 0.000004335 0.000001701 0.000001350 21 6 -0.000001360 -0.000008995 0.000001660 22 1 0.000000255 0.000003080 0.000001209 23 6 0.000010686 -0.000002730 0.000013138 24 1 0.000003369 0.000003348 0.000007511 25 8 -0.000008553 0.000007158 0.000000988 26 6 0.000036569 -0.000033273 -0.000016142 27 6 -0.000016553 0.000025371 -0.000004710 28 1 -0.000002802 -0.000001628 0.000001504 29 1 -0.000002813 0.000002574 -0.000001760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039096 RMS 0.000011231 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017549 RMS 0.000004812 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02147 0.00391 0.00536 0.00578 0.00721 Eigenvalues --- 0.01105 0.01201 0.01244 0.01459 0.01549 Eigenvalues --- 0.01560 0.01597 0.02130 0.02147 0.02214 Eigenvalues --- 0.02277 0.02313 0.02572 0.02644 0.02663 Eigenvalues --- 0.02689 0.03096 0.03167 0.03638 0.03869 Eigenvalues --- 0.04017 0.04508 0.04813 0.04937 0.05161 Eigenvalues --- 0.07254 0.08674 0.09299 0.09807 0.10882 Eigenvalues --- 0.11189 0.11407 0.12195 0.12467 0.12544 Eigenvalues --- 0.13049 0.15746 0.16265 0.17269 0.17767 Eigenvalues --- 0.17929 0.19251 0.19518 0.19814 0.23035 Eigenvalues --- 0.23200 0.24367 0.26181 0.28487 0.28981 Eigenvalues --- 0.32036 0.32234 0.32659 0.34636 0.34941 Eigenvalues --- 0.35997 0.36073 0.36298 0.36550 0.36593 Eigenvalues --- 0.36643 0.37097 0.37112 0.37273 0.37387 Eigenvalues --- 0.37552 0.37837 0.38681 0.40533 0.43909 Eigenvalues --- 0.45555 0.45978 0.46093 0.50136 0.79892 Eigenvalues --- 0.80814 Eigenvectors required to have negative eigenvalues: R10 R12 D90 D87 D28 1 0.54265 0.54113 0.20366 -0.20323 0.14580 D26 D94 D81 D6 D22 1 -0.14479 -0.13354 0.13268 0.12716 -0.12595 Angle between quadratic step and forces= 64.91 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053156 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29824 -0.00001 0.00000 -0.00002 -0.00002 2.29822 R2 2.66657 0.00002 0.00000 0.00009 0.00009 2.66666 R3 2.80523 -0.00000 0.00000 -0.00004 -0.00004 2.80519 R4 2.66991 0.00000 0.00000 -0.00001 -0.00001 2.66990 R5 2.67633 -0.00001 0.00000 -0.00005 -0.00005 2.67628 R6 2.29722 -0.00000 0.00000 -0.00000 -0.00000 2.29721 R7 2.80556 -0.00000 0.00000 0.00002 0.00002 2.80558 R8 2.04738 -0.00000 0.00000 -0.00000 -0.00000 2.04738 R9 2.66143 0.00001 0.00000 -0.00007 -0.00007 2.66136 R10 3.92798 -0.00001 0.00000 -0.00007 -0.00007 3.92791 R11 2.04756 0.00000 0.00000 -0.00000 -0.00000 2.04755 R12 3.89725 -0.00000 0.00000 0.00077 0.00077 3.89802 R13 2.64106 0.00001 0.00000 0.00003 0.00003 2.64109 R14 2.64243 0.00001 0.00000 0.00003 0.00003 2.64246 R15 2.63479 0.00000 0.00000 0.00000 0.00000 2.63479 R16 2.04678 -0.00000 0.00000 -0.00001 -0.00001 2.04676 R17 2.63744 -0.00000 0.00000 -0.00000 -0.00000 2.63744 R18 2.05102 0.00000 0.00000 0.00000 0.00000 2.05103 R19 2.63826 0.00000 0.00000 0.00001 0.00001 2.63827 R20 2.05078 0.00000 0.00000 -0.00000 -0.00000 2.05078 R21 2.63326 0.00000 0.00000 -0.00000 -0.00000 2.63325 R22 2.05115 0.00000 0.00000 0.00000 0.00000 2.05115 R23 2.04783 -0.00000 0.00000 0.00000 0.00000 2.04783 R24 2.04410 0.00000 0.00000 0.00001 0.00001 2.04411 R25 2.68609 -0.00000 0.00000 -0.00010 -0.00010 2.68599 R26 2.60676 0.00001 0.00000 0.00004 0.00004 2.60679 R27 2.04506 0.00000 0.00000 0.00000 0.00000 2.04506 R28 2.60184 0.00001 0.00000 -0.00001 -0.00001 2.60183 R29 2.59814 0.00001 0.00000 0.00009 0.00009 2.59822 R30 2.68439 -0.00000 0.00000 -0.00003 -0.00003 2.68436 R31 2.04503 0.00000 0.00000 0.00000 0.00000 2.04504 R32 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04318 A1 2.18780 0.00000 0.00000 0.00002 0.00002 2.18781 A2 2.24023 -0.00001 0.00000 -0.00000 -0.00000 2.24023 A3 1.85459 0.00000 0.00000 -0.00001 -0.00001 1.85458 A4 1.93696 -0.00001 0.00000 -0.00006 -0.00006 1.93689 A5 2.17342 0.00001 0.00000 0.00015 0.00015 2.17357 A6 2.17249 -0.00000 0.00000 -0.00005 -0.00005 2.17244 A7 2.18324 0.00000 0.00000 0.00005 0.00005 2.18329 A8 1.85474 0.00000 0.00000 -0.00001 -0.00001 1.85473 A9 2.24496 -0.00000 0.00000 -0.00004 -0.00004 2.24492 A10 2.07831 -0.00001 0.00000 -0.00011 -0.00011 2.07820 A11 1.88444 0.00000 0.00000 0.00001 0.00001 1.88444 A12 1.81327 -0.00000 0.00000 -0.00008 -0.00008 1.81320 A13 2.17925 0.00000 0.00000 0.00004 0.00004 2.17929 A14 1.66154 0.00000 0.00000 0.00004 0.00004 1.66158 A15 1.74648 0.00000 0.00000 0.00014 0.00014 1.74663 A16 1.88628 -0.00000 0.00000 0.00001 0.00001 1.88629 A17 2.07794 -0.00000 0.00000 0.00004 0.00004 2.07798 A18 1.80029 -0.00000 0.00000 -0.00010 -0.00010 1.80020 A19 2.17770 0.00000 0.00000 0.00010 0.00010 2.17779 A20 1.75638 0.00000 0.00000 -0.00013 -0.00013 1.75625 A21 1.66372 0.00000 0.00000 -0.00004 -0.00004 1.66368 A22 2.09279 0.00001 0.00000 0.00013 0.00013 2.09292 A23 2.08678 -0.00000 0.00000 -0.00008 -0.00008 2.08671 A24 2.10361 -0.00001 0.00000 -0.00005 -0.00005 2.10356 A25 2.08338 -0.00000 0.00000 -0.00002 -0.00002 2.08336 A26 2.09073 0.00001 0.00000 0.00006 0.00006 2.09079 A27 2.10904 -0.00000 0.00000 -0.00004 -0.00004 2.10900 A28 2.10334 0.00001 0.00000 0.00008 0.00008 2.10342 A29 2.08341 -0.00001 0.00000 -0.00007 -0.00007 2.08335 A30 2.09641 -0.00000 0.00000 -0.00001 -0.00001 2.09640 A31 2.08904 -0.00001 0.00000 -0.00007 -0.00007 2.08897 A32 2.09732 0.00001 0.00000 0.00003 0.00003 2.09735 A33 2.09682 0.00001 0.00000 0.00004 0.00004 2.09686 A34 2.10061 0.00001 0.00000 0.00002 0.00002 2.10063 A35 2.09726 -0.00000 0.00000 0.00002 0.00002 2.09728 A36 2.08531 -0.00000 0.00000 -0.00004 -0.00004 2.08527 A37 2.08629 0.00000 0.00000 0.00004 0.00004 2.08633 A38 2.09217 0.00000 0.00000 -0.00000 -0.00000 2.09217 A39 2.10448 -0.00000 0.00000 -0.00004 -0.00004 2.10444 A40 2.19293 0.00000 0.00000 0.00002 0.00002 2.19294 A41 2.23323 -0.00000 0.00000 -0.00001 -0.00001 2.23322 A42 1.84491 0.00000 0.00000 0.00003 0.00003 1.84494 A43 1.74378 0.00001 0.00000 0.00001 0.00001 1.74379 A44 1.85486 -0.00000 0.00000 -0.00008 -0.00008 1.85477 A45 1.58779 -0.00001 0.00000 -0.00021 -0.00021 1.58758 A46 2.22878 -0.00000 0.00000 0.00002 0.00002 2.22880 A47 1.89285 -0.00000 0.00000 0.00003 0.00003 1.89288 A48 2.01357 0.00000 0.00000 0.00010 0.00010 2.01367 A49 1.79642 0.00000 0.00000 0.00003 0.00003 1.79645 A50 1.58554 -0.00000 0.00000 0.00002 0.00002 1.58556 A51 1.73473 0.00001 0.00000 0.00013 0.00013 1.73486 A52 1.85817 -0.00000 0.00000 0.00001 0.00001 1.85818 A53 1.89289 -0.00001 0.00000 -0.00006 -0.00006 1.89283 A54 2.01450 0.00000 0.00000 -0.00005 -0.00005 2.01445 A55 2.23200 0.00000 0.00000 0.00001 0.00001 2.23201 A56 1.84761 0.00000 0.00000 0.00001 0.00001 1.84762 A57 2.23400 -0.00000 0.00000 -0.00004 -0.00004 2.23396 A58 2.19154 -0.00000 0.00000 -0.00001 -0.00001 2.19153 D1 3.05849 -0.00001 0.00000 -0.00070 -0.00070 3.05779 D2 -0.10921 0.00000 0.00000 0.00081 0.00081 -0.10839 D3 -0.11693 -0.00000 0.00000 -0.00046 -0.00046 -0.11740 D4 2.99855 0.00001 0.00000 0.00105 0.00105 2.99961 D5 -3.10660 0.00001 0.00000 0.00055 0.00055 -3.10605 D6 -0.48533 0.00001 0.00000 0.00082 0.00082 -0.48451 D7 1.32660 0.00001 0.00000 0.00073 0.00073 1.32733 D8 0.07019 -0.00000 0.00000 0.00030 0.00030 0.07048 D9 2.69145 -0.00000 0.00000 0.00057 0.00057 2.69202 D10 -1.77980 -0.00000 0.00000 0.00048 0.00048 -1.77932 D11 -3.04698 -0.00000 0.00000 0.00031 0.00031 -3.04668 D12 0.11644 0.00000 0.00000 0.00044 0.00044 0.11689 D13 0.12070 -0.00001 0.00000 -0.00121 -0.00121 0.11949 D14 -2.99906 -0.00001 0.00000 -0.00108 -0.00108 -3.00014 D15 0.76681 -0.00001 0.00000 -0.00103 -0.00103 0.76578 D16 -2.37230 -0.00001 0.00000 -0.00116 -0.00116 -2.37346 D17 -2.40436 0.00000 0.00000 0.00069 0.00069 -2.40367 D18 0.73972 0.00000 0.00000 0.00055 0.00055 0.74028 D19 -2.69050 -0.00000 0.00000 -0.00016 -0.00016 -2.69066 D20 -0.06865 -0.00000 0.00000 -0.00025 -0.00025 -0.06890 D21 1.77503 0.00000 0.00000 -0.00012 -0.00012 1.77491 D22 0.47396 0.00000 0.00000 -0.00002 -0.00002 0.47394 D23 3.09581 0.00000 0.00000 -0.00011 -0.00011 3.09570 D24 -1.34370 0.00000 0.00000 0.00002 0.00002 -1.34367 D25 -0.00089 0.00000 0.00000 -0.00003 -0.00003 -0.00092 D26 -2.58498 0.00000 0.00000 -0.00030 -0.00030 -2.58527 D27 1.87959 -0.00000 0.00000 -0.00019 -0.00019 1.87940 D28 2.58329 -0.00000 0.00000 -0.00018 -0.00018 2.58311 D29 -0.00080 0.00000 0.00000 -0.00045 -0.00045 -0.00125 D30 -1.81942 -0.00001 0.00000 -0.00034 -0.00034 -1.81976 D31 -1.89103 0.00000 0.00000 -0.00001 -0.00001 -1.89104 D32 1.80807 0.00000 0.00000 -0.00027 -0.00027 1.80779 D33 -0.01055 -0.00000 0.00000 -0.00016 -0.00016 -0.01071 D34 -2.58254 -0.00000 0.00000 0.00014 0.00014 -2.58241 D35 -0.68250 -0.00001 0.00000 0.00009 0.00009 -0.68241 D36 1.66078 -0.00000 0.00000 0.00018 0.00018 1.66096 D37 1.57686 0.00000 0.00000 0.00026 0.00026 1.57712 D38 -2.80628 -0.00000 0.00000 0.00021 0.00021 -2.80607 D39 -0.46300 0.00000 0.00000 0.00031 0.00031 -0.46270 D40 -0.63629 0.00000 0.00000 0.00017 0.00017 -0.63612 D41 1.26375 -0.00001 0.00000 0.00012 0.00012 1.26387 D42 -2.67616 0.00000 0.00000 0.00021 0.00021 -2.67594 D43 0.70353 0.00000 0.00000 0.00014 0.00014 0.70367 D44 -1.63947 0.00000 0.00000 0.00015 0.00015 -1.63931 D45 2.60463 0.00000 0.00000 0.00013 0.00013 2.60476 D46 -1.24418 0.00001 0.00000 0.00020 0.00020 -1.24398 D47 2.69601 0.00001 0.00000 0.00021 0.00021 2.69622 D48 0.65692 0.00000 0.00000 0.00019 0.00019 0.65711 D49 2.82433 0.00000 0.00000 0.00014 0.00014 2.82448 D50 0.48134 0.00000 0.00000 0.00016 0.00016 0.48149 D51 -1.55775 -0.00000 0.00000 0.00013 0.00013 -1.55762 D52 -3.12741 -0.00000 0.00000 -0.00014 -0.00014 -3.12755 D53 0.00492 -0.00000 0.00000 -0.00017 -0.00017 0.00476 D54 0.01167 0.00000 0.00000 -0.00000 -0.00000 0.01166 D55 -3.13918 0.00000 0.00000 -0.00003 -0.00003 -3.13921 D56 3.13847 0.00000 0.00000 0.00016 0.00016 3.13863 D57 -0.02663 0.00000 0.00000 0.00020 0.00020 -0.02643 D58 -0.00062 -0.00000 0.00000 0.00002 0.00002 -0.00060 D59 3.11747 -0.00000 0.00000 0.00006 0.00006 3.11753 D60 -0.01243 -0.00000 0.00000 -0.00001 -0.00001 -0.01244 D61 3.13619 -0.00000 0.00000 0.00001 0.00001 3.13620 D62 3.13852 -0.00000 0.00000 0.00001 0.00001 3.13854 D63 0.00396 0.00000 0.00000 0.00003 0.00003 0.00399 D64 0.00215 -0.00000 0.00000 0.00001 0.00001 0.00216 D65 -3.13499 0.00000 0.00000 0.00002 0.00002 -3.13497 D66 3.13666 -0.00000 0.00000 -0.00001 -0.00001 3.13665 D67 -0.00048 -0.00000 0.00000 0.00000 0.00000 -0.00048 D68 0.00907 0.00000 0.00000 0.00001 0.00001 0.00909 D69 -3.13462 0.00000 0.00000 -0.00000 -0.00000 -3.13463 D70 -3.13697 0.00000 0.00000 -0.00000 -0.00000 -3.13697 D71 0.00252 -0.00000 0.00000 -0.00002 -0.00002 0.00251 D72 -0.00981 -0.00000 0.00000 -0.00003 -0.00003 -0.00984 D73 -3.12773 -0.00000 0.00000 -0.00007 -0.00007 -3.12780 D74 3.13387 -0.00000 0.00000 -0.00001 -0.00001 3.13386 D75 0.01595 0.00000 0.00000 -0.00005 -0.00005 0.01590 D76 -1.65109 -0.00001 0.00000 -0.00024 -0.00024 -1.65133 D77 0.43709 0.00000 0.00000 -0.00033 -0.00033 0.43676 D78 2.98474 -0.00000 0.00000 -0.00002 -0.00002 2.98471 D79 1.33436 -0.00000 0.00000 0.00003 0.00003 1.33439 D80 -2.86064 0.00000 0.00000 -0.00006 -0.00006 -2.86070 D81 -0.31300 0.00000 0.00000 0.00025 0.00025 -0.31275 D82 2.98023 -0.00000 0.00000 0.00003 0.00003 2.98027 D83 -0.01474 0.00000 0.00000 0.00028 0.00028 -0.01446 D84 -0.00040 -0.00001 0.00000 -0.00025 -0.00025 -0.00065 D85 -2.99537 -0.00000 0.00000 -0.00000 -0.00000 -2.99537 D86 -1.26251 -0.00000 0.00000 -0.00008 -0.00008 -1.26259 D87 0.49654 0.00001 0.00000 -0.00014 -0.00014 0.49640 D88 3.12597 0.00000 0.00000 0.00010 0.00010 3.12607 D89 1.25206 0.00000 0.00000 0.00013 0.00013 1.25219 D90 -0.49666 -0.00001 0.00000 -0.00000 -0.00000 -0.49667 D91 -3.13369 0.00000 0.00000 0.00015 0.00015 -3.13354 D92 -1.32767 0.00001 0.00000 0.00010 0.00010 -1.32757 D93 1.67191 0.00000 0.00000 -0.00014 -0.00014 1.67177 D94 0.31414 0.00001 0.00000 0.00016 0.00016 0.31430 D95 -2.96946 0.00000 0.00000 -0.00008 -0.00008 -2.96954 D96 2.86953 -0.00000 0.00000 -0.00005 -0.00005 2.86949 D97 -0.41407 -0.00001 0.00000 -0.00029 -0.00029 -0.41436 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.002251 0.001800 NO RMS Displacement 0.000531 0.001200 YES Predicted change in Energy=-5.151882D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2162 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4844 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4128 -DE/DX = 0.0 ! ! R5 R(3,10) 1.4162 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2156 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4846 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0834 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4083 -DE/DX = 0.0 ! ! R10 R(6,26) 2.0786 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R12 R(8,23) 2.0627 -DE/DX = 0.0 ! ! R13 R(10,11) 1.3976 -DE/DX = 0.0 ! ! R14 R(10,15) 1.3983 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3943 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0831 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3957 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0854 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3961 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0852 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3935 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0854 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0837 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0817 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4214 -DE/DX = 0.0 ! ! R26 R(21,27) 1.3795 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0822 -DE/DX = 0.0 ! ! R28 R(23,25) 1.3768 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3749 -DE/DX = 0.0 ! ! R30 R(26,27) 1.4205 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0822 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.3525 -DE/DX = 0.0 ! ! A2 A(2,1,8) 128.3557 -DE/DX = 0.0 ! ! A3 A(3,1,8) 106.2596 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.9758 -DE/DX = 0.0 ! ! A5 A(1,3,10) 124.5362 -DE/DX = 0.0 ! ! A6 A(4,3,10) 124.4718 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.0932 -DE/DX = 0.0 ! ! A8 A(3,4,6) 106.2684 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.6245 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.072 -DE/DX = 0.0 ! ! A11 A(4,6,8) 107.9706 -DE/DX = 0.0 ! ! A12 A(4,6,26) 103.8885 -DE/DX = 0.0 ! ! A13 A(7,6,8) 124.8641 -DE/DX = 0.0 ! ! A14 A(7,6,26) 95.2017 -DE/DX = 0.0 ! ! A15 A(8,6,26) 100.0743 -DE/DX = 0.0 ! ! A16 A(1,8,6) 108.0762 -DE/DX = 0.0 ! ! A17 A(1,8,9) 119.0594 -DE/DX = 0.0 ! ! A18 A(1,8,23) 103.1436 -DE/DX = 0.0 ! ! A19 A(6,8,9) 124.7784 -DE/DX = 0.0 ! ! A20 A(6,8,23) 100.626 -DE/DX = 0.0 ! ! A21 A(9,8,23) 95.322 -DE/DX = 0.0 ! ! A22 A(3,10,11) 119.9153 -DE/DX = 0.0 ! ! A23 A(3,10,15) 119.5594 -DE/DX = 0.0 ! ! A24 A(11,10,15) 120.5252 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.3677 -DE/DX = 0.0 ! ! A26 A(10,11,20) 119.7936 -DE/DX = 0.0 ! ! A27 A(12,11,20) 120.8365 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.5168 -DE/DX = 0.0 ! ! A29 A(11,12,19) 119.367 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.1149 -DE/DX = 0.0 ! ! A31 A(12,13,14) 119.6891 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.1691 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.1413 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.3573 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.1652 -DE/DX = 0.0 ! ! A36 A(15,14,17) 119.4773 -DE/DX = 0.0 ! ! A37 A(10,15,14) 119.538 -DE/DX = 0.0 ! ! A38 A(10,15,16) 119.8724 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.5758 -DE/DX = 0.0 ! ! A40 A(22,21,23) 125.6463 -DE/DX = 0.0 ! ! A41 A(22,21,27) 127.954 -DE/DX = 0.0 ! ! A42 A(23,21,27) 105.7073 -DE/DX = 0.0 ! ! A43 A(8,23,21) 99.9117 -DE/DX = 0.0 ! ! A44 A(8,23,24) 106.2706 -DE/DX = 0.0 ! ! A45 A(8,23,25) 90.9616 -DE/DX = 0.0 ! ! A46 A(21,23,24) 127.7008 -DE/DX = 0.0 ! ! A47 A(21,23,25) 108.4542 -DE/DX = 0.0 ! ! A48 A(24,23,25) 115.375 -DE/DX = 0.0 ! ! A49 A(23,25,26) 102.929 -DE/DX = 0.0 ! ! A50 A(6,26,25) 90.8461 -DE/DX = 0.0 ! ! A51 A(6,26,27) 99.4 -DE/DX = 0.0 ! ! A52 A(6,26,29) 106.4659 -DE/DX = 0.0 ! ! A53 A(25,26,27) 108.4511 -DE/DX = 0.0 ! ! A54 A(25,26,29) 115.4197 -DE/DX = 0.0 ! ! A55 A(27,26,29) 127.8848 -DE/DX = 0.0 ! ! A56 A(21,27,26) 105.8609 -DE/DX = 0.0 ! ! A57 A(21,27,28) 127.9965 -DE/DX = 0.0 ! ! A58 A(26,27,28) 125.5657 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 175.1984 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) -6.2105 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -6.7262 -DE/DX = 0.0 ! ! D4 D(8,1,3,10) 171.8649 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -177.9634 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -27.7604 -DE/DX = 0.0 ! ! D7 D(2,1,8,23) 76.0505 -DE/DX = 0.0 ! ! D8 D(3,1,8,6) 4.0383 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 154.2413 -DE/DX = 0.0 ! ! D10 D(3,1,8,23) -101.9477 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -174.5618 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) 6.697 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 6.846 -DE/DX = 0.0 ! ! D14 D(10,3,4,6) -171.8951 -DE/DX = 0.0 ! ! D15 D(1,3,10,11) 43.8758 -DE/DX = 0.0 ! ! D16 D(1,3,10,15) -135.9894 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -137.72 -DE/DX = 0.0 ! ! D18 D(4,3,10,15) 42.4148 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -154.1635 -DE/DX = 0.0 ! ! D20 D(3,4,6,8) -3.9477 -DE/DX = 0.0 ! ! D21 D(3,4,6,26) 101.6948 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 27.1549 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 177.3707 -DE/DX = 0.0 ! ! D24 D(5,4,6,26) -76.9868 -DE/DX = 0.0 ! ! D25 D(4,6,8,1) -0.0527 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -148.1253 -DE/DX = 0.0 ! ! D27 D(4,6,8,23) 107.6818 -DE/DX = 0.0 ! ! D28 D(7,6,8,1) 148.0011 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) -0.0716 -DE/DX = 0.0 ! ! D30 D(7,6,8,23) -104.2644 -DE/DX = 0.0 ! ! D31 D(26,6,8,1) -108.3484 -DE/DX = 0.0 ! ! D32 D(26,6,8,9) 103.579 -DE/DX = 0.0 ! ! D33 D(26,6,8,23) -0.6139 -DE/DX = 0.0 ! ! D34 D(4,6,26,25) -147.961 -DE/DX = 0.0 ! ! D35 D(4,6,26,27) -39.0995 -DE/DX = 0.0 ! ! D36 D(4,6,26,29) 95.1659 -DE/DX = 0.0 ! ! D37 D(7,6,26,25) 90.3626 -DE/DX = 0.0 ! ! D38 D(7,6,26,27) -160.7759 -DE/DX = 0.0 ! ! D39 D(7,6,26,29) -26.5106 -DE/DX = 0.0 ! ! D40 D(8,6,26,25) -36.4471 -DE/DX = 0.0 ! ! D41 D(8,6,26,27) 72.4144 -DE/DX = 0.0 ! ! D42 D(8,6,26,29) -153.3202 -DE/DX = 0.0 ! ! D43 D(1,8,23,21) 40.3174 -DE/DX = 0.0 ! ! D44 D(1,8,23,24) -93.9257 -DE/DX = 0.0 ! ! D45 D(1,8,23,25) 149.2418 -DE/DX = 0.0 ! ! D46 D(6,8,23,21) -71.2747 -DE/DX = 0.0 ! ! D47 D(6,8,23,24) 154.4821 -DE/DX = 0.0 ! ! D48 D(6,8,23,25) 37.6496 -DE/DX = 0.0 ! ! D49 D(9,8,23,21) 161.8306 -DE/DX = 0.0 ! ! D50 D(9,8,23,24) 27.5874 -DE/DX = 0.0 ! ! D51 D(9,8,23,25) -89.245 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -179.1955 -DE/DX = 0.0 ! ! D53 D(3,10,11,20) 0.2725 -DE/DX = 0.0 ! ! D54 D(15,10,11,12) 0.6683 -DE/DX = 0.0 ! ! D55 D(15,10,11,20) -179.8637 -DE/DX = 0.0 ! ! D56 D(3,10,15,14) 179.8302 -DE/DX = 0.0 ! ! D57 D(3,10,15,16) -1.5144 -DE/DX = 0.0 ! ! D58 D(11,10,15,14) -0.0342 -DE/DX = 0.0 ! ! D59 D(11,10,15,16) 178.6213 -DE/DX = 0.0 ! ! D60 D(10,11,12,13) -0.7129 -DE/DX = 0.0 ! ! D61 D(10,11,12,19) 179.6911 -DE/DX = 0.0 ! ! D62 D(20,11,12,13) 179.8248 -DE/DX = 0.0 ! ! D63 D(20,11,12,19) 0.2288 -DE/DX = 0.0 ! ! D64 D(11,12,13,14) 0.1238 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) -179.6205 -DE/DX = 0.0 ! ! D66 D(19,12,13,14) 179.7168 -DE/DX = 0.0 ! ! D67 D(19,12,13,18) -0.0276 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 0.5206 -DE/DX = 0.0 ! ! D69 D(12,13,14,17) -179.6009 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -179.735 -DE/DX = 0.0 ! ! D71 D(18,13,14,17) 0.1435 -DE/DX = 0.0 ! ! D72 D(13,14,15,10) -0.5637 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -179.2095 -DE/DX = 0.0 ! ! D74 D(17,14,15,10) 179.5569 -DE/DX = 0.0 ! ! D75 D(17,14,15,16) 0.9111 -DE/DX = 0.0 ! ! D76 D(22,21,23,8) -94.6143 -DE/DX = 0.0 ! ! D77 D(22,21,23,24) 25.0244 -DE/DX = 0.0 ! ! D78 D(22,21,23,25) 171.0115 -DE/DX = 0.0 ! ! D79 D(27,21,23,8) 76.455 -DE/DX = 0.0 ! ! D80 D(27,21,23,24) -163.9063 -DE/DX = 0.0 ! ! D81 D(27,21,23,25) -17.9192 -DE/DX = 0.0 ! ! D82 D(22,21,27,26) 170.7566 -DE/DX = 0.0 ! ! D83 D(22,21,27,28) -0.8284 -DE/DX = 0.0 ! ! D84 D(23,21,27,26) -0.0371 -DE/DX = 0.0 ! ! D85 D(23,21,27,28) -171.6221 -DE/DX = 0.0 ! ! D86 D(8,23,25,26) -72.3413 -DE/DX = 0.0 ! ! D87 D(21,23,25,26) 28.4415 -DE/DX = 0.0 ! ! D88 D(24,23,25,26) 179.1109 -DE/DX = 0.0 ! ! D89 D(23,25,26,6) 71.7453 -DE/DX = 0.0 ! ! D90 D(23,25,26,27) -28.4569 -DE/DX = 0.0 ! ! D91 D(23,25,26,29) -179.5385 -DE/DX = 0.0 ! ! D92 D(6,26,27,21) -76.0641 -DE/DX = 0.0 ! ! D93 D(6,26,27,28) 95.7855 -DE/DX = 0.0 ! ! D94 D(25,26,27,21) 18.0081 -DE/DX = 0.0 ! ! D95 D(25,26,27,28) -170.1423 -DE/DX = 0.0 ! ! D96 D(29,26,27,21) 164.4094 -DE/DX = 0.0 ! ! D97 D(29,26,27,28) -23.741 -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 0.845885D+00 0.215003D+01 0.717171D+01 x -0.437715D+00 -0.111256D+01 -0.371110D+01 y 0.704113D+00 0.178968D+01 0.596972D+01 z -0.167787D+00 -0.426471D+00 -0.142256D+01 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 0.174764D+03 0.258973D+02 0.288146D+02 aniso 0.647152D+02 0.958980D+01 0.106701D+02 xx 0.204320D+03 0.302771D+02 0.336879D+02 yx -0.616072D+01 -0.912925D+00 -0.101577D+01 yy 0.146949D+03 0.217755D+02 0.242286D+02 zx 0.159761D+02 0.236741D+01 0.263410D+01 zy -0.166637D+02 -0.246931D+01 -0.274747D+01 zz 0.173022D+03 0.256392D+02 0.285275D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.11548481 0.12419807 -0.02135662 8 -1.28846120 -1.80019551 -0.47162031 7 2.36524647 0.64796001 -0.84734991 6 3.09403447 3.12637042 -0.17299612 8 5.05898852 4.14058540 -0.79551242 6 1.03631033 4.13831977 1.44344447 1 0.74850777 6.16323729 1.53643108 6 -0.90495281 2.32003031 1.53568726 1 -2.89936737 2.74897439 1.71120813 6 3.93917672 -1.09909530 -2.12535573 6 2.94829849 -2.58687977 -4.06953705 6 4.50869829 -4.32282960 -5.29173082 6 7.04435311 -4.55908831 -4.60563170 6 8.02264507 -3.04788312 -2.67699386 6 6.47680245 -1.32354597 -1.42357014 1 7.23474263 -0.13009260 0.05791188 1 9.99553661 -3.21098627 -2.14004006 1 8.25228323 -5.90556301 -5.57186126 1 3.73679856 -5.48501131 -6.79512920 1 0.98047236 -2.39146522 -4.59753170 6 1.80334540 -0.35550754 4.92890357 1 1.96087470 -2.35856183 4.55299469 6 -0.49362303 1.01337402 5.18425234 1 -2.32350427 0.29233320 5.74452424 8 0.06564136 3.41059215 6.02694541 6 2.45591907 3.81266244 5.09141145 6 3.69210607 1.44013309 4.87027384 1 5.67518987 1.16692207 4.46122698 1 3.28662938 5.62323725 5.55389387 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.845885D+00 0.215003D+01 0.717171D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.845885D+00 0.215003D+01 0.717171D+01 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 0.174764D+03 0.258973D+02 0.288146D+02 aniso 0.647152D+02 0.958980D+01 0.106701D+02 xx 0.178447D+03 0.264432D+02 0.294220D+02 yx -0.797601D+01 -0.118192D+01 -0.131507D+01 yy 0.168417D+03 0.249568D+02 0.277682D+02 zx -0.130315D+02 -0.193107D+01 -0.214861D+01 zy 0.336469D+02 0.498595D+01 0.554762D+01 zz 0.177427D+03 0.262919D+02 0.292537D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-20\Freq\RMP2-FC\6-311+G(2d,p)\C14H11N1O3\BESSELMAN\ 12-Apr-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC )/6-311+G(2d,p) Freq\\C14H11O3N endo transition state (MP2)\\0,1\C,-0. 0652319051,-0.0590953451,-0.0208425963\O,-0.0579200049,-0.050997151,1. 1952840685\N,1.0807445923,-0.0679901601,-0.8441498984\C,0.724160088,-0 .1855286939,-2.2062028959\O,1.5091804185,-0.3123723389,-3.125670744\C, 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BLESSED ARE THOSE WHO NOUGHT EXPECT, FOR THEY SHALL NOT BE DISAPPOINTED.. WALCOT - ODE TO PITT Job cpu time: 11 days 17 hours 56 minutes 20.7 seconds. Elapsed time: 0 days 17 hours 57 minutes 17.2 seconds. File lengths (MBytes): RWF= 431667 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 04:57:13 2024. -----Kestrel cluster job statistics----- Time info: real 1332m29.602s user 20770m59.398s sys 184m6.212s Disk space usage: 68K /scratch/306972.kestrel.chem.wisc.edu