Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/306969.kestrel.chem.wisc.edu/Gau-113655.inp" -scrdir="/scratch/306969.kestrel.chem.wisc.edu/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 113656. 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 FREQ Geom=Connectivity ----------------------------------------------- 1/18=20,19=15,38=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=2/1,2,3,16; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99/9=10/99; ---------------------------- C14H11O3N endo product (MP2) ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 N 2 B3 3 A2 1 D1 0 C 4 B4 2 A3 3 D2 0 O 5 B5 4 A4 2 D3 0 C 5 B6 6 A5 4 D4 0 H 7 B7 5 A6 6 D5 0 C 7 B8 5 A7 6 D6 0 H 9 B9 7 A8 5 D7 0 O 9 B10 7 A9 5 D8 0 C 1 B11 2 A10 3 D9 0 H 12 B12 1 A11 2 D10 0 C 12 B13 1 A12 2 D11 0 H 14 B14 12 A13 1 D12 0 C 9 B15 7 A14 5 D13 0 H 16 B16 9 A15 7 D14 0 C 4 B17 2 A16 3 D15 0 C 18 B18 4 A17 2 D16 0 C 19 B19 18 A18 4 D17 0 C 20 B20 19 A19 18 D18 0 C 21 B21 20 A20 19 D19 0 C 18 B22 4 A21 2 D20 0 H 23 B23 18 A22 4 D21 0 H 22 B24 23 A23 18 D22 0 H 21 B25 20 A24 19 D23 0 H 20 B26 19 A25 18 D24 0 H 19 B27 18 A26 4 D25 0 H 1 B28 2 A27 3 D26 0 Variables: B1 1.51458 B2 1.20581 B3 1.40769 B4 1.40785 B5 1.20577 B6 1.51416 B7 1.08922 B8 1.57796 B9 1.08481 B10 1.43801 B11 1.57881 B12 1.08485 B13 1.51931 B14 1.08012 B15 1.51934 B16 1.08009 B17 1.43138 B18 1.39207 B19 1.38951 B20 1.39083 B21 1.39094 B22 1.3922 B23 1.0812 B24 1.08317 B25 1.08328 B26 1.0832 B27 1.0809 B28 1.08909 A1 126.84769 A2 125.04883 A3 112.78415 A4 125.02997 A5 126.86159 A6 109.73896 A7 116.51621 A8 115.32133 A9 99.39374 A10 116.58324 A11 115.30062 A12 108.09464 A13 125.48233 A14 108.12401 A15 125.46111 A16 123.72312 A17 119.97404 A18 119.56298 A19 120.32734 A20 119.78031 A21 119.59287 A22 119.9381 A23 119.50325 A24 120.11084 A25 119.49658 A26 119.97158 A27 109.64691 D1 -179.88116 D2 178.56635 D3 -178.54234 D4 -179.80312 D5 -57.43102 D6 67.85168 D7 -90.51236 D8 150.38889 D9 -67.85619 D10 90.69163 D11 -44.25983 D12 102.42437 D13 44.43312 D14 -102.16871 D15 0.84307 D16 48.8504 D17 -179.79726 D18 -0.3674 D19 0.19139 D20 -131.13009 D21 -0.56625 D22 179.74993 D23 -179.84722 D24 179.68763 D25 -0.62111 D26 57.45829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5146 estimate D2E/DX2 ! ! R2 R(1,7) 1.5358 estimate D2E/DX2 ! ! R3 R(1,12) 1.5788 estimate D2E/DX2 ! ! R4 R(1,29) 1.0891 estimate D2E/DX2 ! ! R5 R(2,3) 1.2058 estimate D2E/DX2 ! ! R6 R(2,4) 1.4077 estimate D2E/DX2 ! ! R7 R(4,5) 1.4079 estimate D2E/DX2 ! ! R8 R(4,18) 1.4314 estimate D2E/DX2 ! ! R9 R(5,6) 1.2058 estimate D2E/DX2 ! ! R10 R(5,7) 1.5142 estimate D2E/DX2 ! ! R11 R(7,8) 1.0892 estimate D2E/DX2 ! ! R12 R(7,9) 1.578 estimate D2E/DX2 ! ! R13 R(9,10) 1.0848 estimate D2E/DX2 ! ! R14 R(9,11) 1.438 estimate D2E/DX2 ! ! R15 R(9,16) 1.5193 estimate D2E/DX2 ! ! R16 R(11,12) 1.4377 estimate D2E/DX2 ! ! R17 R(12,13) 1.0848 estimate D2E/DX2 ! ! R18 R(12,14) 1.5193 estimate D2E/DX2 ! ! R19 R(14,15) 1.0801 estimate D2E/DX2 ! ! R20 R(14,16) 1.3309 estimate D2E/DX2 ! ! R21 R(16,17) 1.0801 estimate D2E/DX2 ! ! R22 R(18,19) 1.3921 estimate D2E/DX2 ! ! R23 R(18,23) 1.3922 estimate D2E/DX2 ! ! R24 R(19,20) 1.3895 estimate D2E/DX2 ! ! R25 R(19,28) 1.0809 estimate D2E/DX2 ! ! R26 R(20,21) 1.3908 estimate D2E/DX2 ! ! R27 R(20,27) 1.0832 estimate D2E/DX2 ! ! R28 R(21,22) 1.3909 estimate D2E/DX2 ! ! R29 R(21,26) 1.0833 estimate D2E/DX2 ! ! R30 R(22,23) 1.3893 estimate D2E/DX2 ! ! R31 R(22,25) 1.0832 estimate D2E/DX2 ! ! R32 R(23,24) 1.0812 estimate D2E/DX2 ! ! A1 A(2,1,7) 105.4854 estimate D2E/DX2 ! ! A2 A(2,1,12) 116.5832 estimate D2E/DX2 ! ! A3 A(2,1,29) 109.6469 estimate D2E/DX2 ! ! A4 A(7,1,12) 101.1084 estimate D2E/DX2 ! ! A5 A(7,1,29) 114.2371 estimate D2E/DX2 ! ! A6 A(12,1,29) 109.6577 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.8477 estimate D2E/DX2 ! ! A8 A(1,2,4) 108.1034 estimate D2E/DX2 ! ! A9 A(3,2,4) 125.0488 estimate D2E/DX2 ! ! A10 A(2,4,5) 112.7841 estimate D2E/DX2 ! ! A11 A(2,4,18) 123.7231 estimate D2E/DX2 ! ! A12 A(5,4,18) 123.4512 estimate D2E/DX2 ! ! A13 A(4,5,6) 125.03 estimate D2E/DX2 ! ! A14 A(4,5,7) 108.1082 estimate D2E/DX2 ! ! A15 A(6,5,7) 126.8616 estimate D2E/DX2 ! ! A16 A(1,7,5) 105.5024 estimate D2E/DX2 ! ! A17 A(1,7,8) 114.1762 estimate D2E/DX2 ! ! A18 A(1,7,9) 101.1612 estimate D2E/DX2 ! ! A19 A(5,7,8) 109.739 estimate D2E/DX2 ! ! A20 A(5,7,9) 116.5162 estimate D2E/DX2 ! ! A21 A(8,7,9) 109.6151 estimate D2E/DX2 ! ! A22 A(7,9,10) 115.3213 estimate D2E/DX2 ! ! A23 A(7,9,11) 99.3937 estimate D2E/DX2 ! ! A24 A(7,9,16) 108.124 estimate D2E/DX2 ! ! A25 A(10,9,11) 111.3393 estimate D2E/DX2 ! ! A26 A(10,9,16) 118.2835 estimate D2E/DX2 ! ! A27 A(11,9,16) 101.9454 estimate D2E/DX2 ! ! A28 A(9,11,12) 96.5015 estimate D2E/DX2 ! ! A29 A(1,12,11) 99.4389 estimate D2E/DX2 ! ! A30 A(1,12,13) 115.3006 estimate D2E/DX2 ! ! A31 A(1,12,14) 108.0946 estimate D2E/DX2 ! ! A32 A(11,12,13) 111.3378 estimate D2E/DX2 ! ! A33 A(11,12,14) 101.9148 estimate D2E/DX2 ! ! A34 A(13,12,14) 118.3212 estimate D2E/DX2 ! ! A35 A(12,14,15) 125.4823 estimate D2E/DX2 ! ! A36 A(12,14,16) 105.5627 estimate D2E/DX2 ! ! A37 A(15,14,16) 128.7168 estimate D2E/DX2 ! ! A38 A(9,16,14) 105.5372 estimate D2E/DX2 ! ! A39 A(9,16,17) 125.4611 estimate D2E/DX2 ! ! A40 A(14,16,17) 128.7507 estimate D2E/DX2 ! ! A41 A(4,18,19) 119.974 estimate D2E/DX2 ! ! A42 A(4,18,23) 119.5929 estimate D2E/DX2 ! ! A43 A(19,18,23) 120.4331 estimate D2E/DX2 ! ! A44 A(18,19,20) 119.563 estimate D2E/DX2 ! ! A45 A(18,19,28) 119.9716 estimate D2E/DX2 ! ! A46 A(20,19,28) 120.4603 estimate D2E/DX2 ! ! A47 A(19,20,21) 120.3273 estimate D2E/DX2 ! ! A48 A(19,20,27) 119.4966 estimate D2E/DX2 ! ! A49 A(21,20,27) 120.1761 estimate D2E/DX2 ! ! A50 A(20,21,22) 119.7803 estimate D2E/DX2 ! ! A51 A(20,21,26) 120.1108 estimate D2E/DX2 ! ! A52 A(22,21,26) 120.1088 estimate D2E/DX2 ! ! A53 A(21,22,23) 120.3071 estimate D2E/DX2 ! ! A54 A(21,22,25) 120.1895 estimate D2E/DX2 ! ! A55 A(23,22,25) 119.5033 estimate D2E/DX2 ! ! A56 A(18,23,22) 119.5877 estimate D2E/DX2 ! ! A57 A(18,23,24) 119.9381 estimate D2E/DX2 ! ! A58 A(22,23,24) 120.4702 estimate D2E/DX2 ! ! D1 D(7,1,2,3) -179.091 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 0.8066 estimate D2E/DX2 ! ! D3 D(12,1,2,3) -67.8562 estimate D2E/DX2 ! ! D4 D(12,1,2,4) 112.0415 estimate D2E/DX2 ! ! D5 D(29,1,2,3) 57.4583 estimate D2E/DX2 ! ! D6 D(29,1,2,4) -122.6441 estimate D2E/DX2 ! ! D7 D(2,1,7,5) -0.0629 estimate D2E/DX2 ! ! D8 D(2,1,7,8) -120.6401 estimate D2E/DX2 ! ! D9 D(2,1,7,9) 121.7377 estimate D2E/DX2 ! ! D10 D(12,1,7,5) -121.9075 estimate D2E/DX2 ! ! D11 D(12,1,7,8) 117.5153 estimate D2E/DX2 ! ! D12 D(12,1,7,9) -0.107 estimate D2E/DX2 ! ! D13 D(29,1,7,5) 120.424 estimate D2E/DX2 ! ! D14 D(29,1,7,8) -0.1532 estimate D2E/DX2 ! ! D15 D(29,1,7,9) -117.7755 estimate D2E/DX2 ! ! D16 D(2,1,12,11) -150.1921 estimate D2E/DX2 ! ! D17 D(2,1,12,13) 90.6916 estimate D2E/DX2 ! ! D18 D(2,1,12,14) -44.2598 estimate D2E/DX2 ! ! D19 D(7,1,12,11) -36.4572 estimate D2E/DX2 ! ! D20 D(7,1,12,13) -155.5735 estimate D2E/DX2 ! ! D21 D(7,1,12,14) 69.4751 estimate D2E/DX2 ! ! D22 D(29,1,12,11) 84.4988 estimate D2E/DX2 ! ! D23 D(29,1,12,13) -34.6174 estimate D2E/DX2 ! ! D24 D(29,1,12,14) -169.5689 estimate D2E/DX2 ! ! D25 D(1,2,4,5) -1.3336 estimate D2E/DX2 ! ! D26 D(1,2,4,18) -179.0569 estimate D2E/DX2 ! ! D27 D(3,2,4,5) 178.5663 estimate D2E/DX2 ! ! D28 D(3,2,4,18) 0.8431 estimate D2E/DX2 ! ! D29 D(2,4,5,6) -178.5423 estimate D2E/DX2 ! ! D30 D(2,4,5,7) 1.2919 estimate D2E/DX2 ! ! D31 D(18,4,5,6) -0.8119 estimate D2E/DX2 ! ! D32 D(18,4,5,7) 179.0224 estimate D2E/DX2 ! ! D33 D(2,4,18,19) 48.8504 estimate D2E/DX2 ! ! D34 D(2,4,18,23) -131.1301 estimate D2E/DX2 ! ! D35 D(5,4,18,19) -128.6337 estimate D2E/DX2 ! ! D36 D(5,4,18,23) 51.3859 estimate D2E/DX2 ! ! D37 D(4,5,7,1) -0.7013 estimate D2E/DX2 ! ! D38 D(4,5,7,8) 122.7386 estimate D2E/DX2 ! ! D39 D(4,5,7,9) -111.9787 estimate D2E/DX2 ! ! D40 D(6,5,7,1) 179.129 estimate D2E/DX2 ! ! D41 D(6,5,7,8) -57.431 estimate D2E/DX2 ! ! D42 D(6,5,7,9) 67.8517 estimate D2E/DX2 ! ! D43 D(1,7,9,10) 155.7281 estimate D2E/DX2 ! ! D44 D(1,7,9,11) 36.6294 estimate D2E/DX2 ! ! D45 D(1,7,9,16) -69.3264 estimate D2E/DX2 ! ! D46 D(5,7,9,10) -90.5124 estimate D2E/DX2 ! ! D47 D(5,7,9,11) 150.3889 estimate D2E/DX2 ! ! D48 D(5,7,9,16) 44.4331 estimate D2E/DX2 ! ! D49 D(8,7,9,10) 34.8329 estimate D2E/DX2 ! ! D50 D(8,7,9,11) -84.2659 estimate D2E/DX2 ! ! D51 D(8,7,9,16) 169.7784 estimate D2E/DX2 ! ! D52 D(7,9,11,12) -61.3593 estimate D2E/DX2 ! ! D53 D(10,9,11,12) 176.632 estimate D2E/DX2 ! ! D54 D(16,9,11,12) 49.5741 estimate D2E/DX2 ! ! D55 D(7,9,16,14) 72.488 estimate D2E/DX2 ! ! D56 D(7,9,16,17) -102.1687 estimate D2E/DX2 ! ! D57 D(10,9,16,14) -154.1069 estimate D2E/DX2 ! ! D58 D(10,9,16,17) 31.2363 estimate D2E/DX2 ! ! D59 D(11,9,16,14) -31.6812 estimate D2E/DX2 ! ! D60 D(11,9,16,17) 153.662 estimate D2E/DX2 ! ! D61 D(9,11,12,1) 61.2959 estimate D2E/DX2 ! ! D62 D(9,11,12,13) -176.6946 estimate D2E/DX2 ! ! D63 D(9,11,12,14) -49.6117 estimate D2E/DX2 ! ! D64 D(1,12,14,15) 102.4244 estimate D2E/DX2 ! ! D65 D(1,12,14,16) -72.3679 estimate D2E/DX2 ! ! D66 D(11,12,14,15) -153.3777 estimate D2E/DX2 ! ! D67 D(11,12,14,16) 31.83 estimate D2E/DX2 ! ! D68 D(13,12,14,15) -30.9552 estimate D2E/DX2 ! ! D69 D(13,12,14,16) 154.2526 estimate D2E/DX2 ! ! D70 D(12,14,16,9) -0.0835 estimate D2E/DX2 ! ! D71 D(12,14,16,17) 174.3352 estimate D2E/DX2 ! ! D72 D(15,14,16,9) -174.6478 estimate D2E/DX2 ! ! D73 D(15,14,16,17) -0.2291 estimate D2E/DX2 ! ! D74 D(4,18,19,20) -179.7973 estimate D2E/DX2 ! ! D75 D(4,18,19,28) -0.6211 estimate D2E/DX2 ! ! D76 D(23,18,19,20) 0.1831 estimate D2E/DX2 ! ! D77 D(23,18,19,28) 179.3592 estimate D2E/DX2 ! ! D78 D(4,18,23,22) -179.8433 estimate D2E/DX2 ! ! D79 D(4,18,23,24) -0.5662 estimate D2E/DX2 ! ! D80 D(19,18,23,22) 0.1763 estimate D2E/DX2 ! ! D81 D(19,18,23,24) 179.4534 estimate D2E/DX2 ! ! D82 D(18,19,20,21) -0.3674 estimate D2E/DX2 ! ! D83 D(18,19,20,27) 179.6876 estimate D2E/DX2 ! ! D84 D(28,19,20,21) -179.5394 estimate D2E/DX2 ! ! D85 D(28,19,20,27) 0.5156 estimate D2E/DX2 ! ! D86 D(19,20,21,22) 0.1914 estimate D2E/DX2 ! ! D87 D(19,20,21,26) -179.8472 estimate D2E/DX2 ! ! D88 D(27,20,21,22) -179.864 estimate D2E/DX2 ! ! D89 D(27,20,21,26) 0.0974 estimate D2E/DX2 ! ! D90 D(20,21,22,23) 0.1722 estimate D2E/DX2 ! ! D91 D(20,21,22,25) -179.9329 estimate D2E/DX2 ! ! D92 D(26,21,22,23) -179.7892 estimate D2E/DX2 ! ! D93 D(26,21,22,25) 0.1057 estimate D2E/DX2 ! ! D94 D(21,22,23,18) -0.3544 estimate D2E/DX2 ! ! D95 D(21,22,23,24) -179.6276 estimate D2E/DX2 ! ! D96 D(25,22,23,18) 179.7499 estimate D2E/DX2 ! ! D97 D(25,22,23,24) 0.4768 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.514584 3 8 0 0.964928 0.000000 2.237696 4 7 0 -1.338000 0.002390 1.951999 5 6 0 -2.259381 0.034245 0.888004 6 8 0 -3.458353 0.067452 1.011472 7 6 0 -1.479879 0.023479 -0.410053 8 1 0 -1.788082 -0.826692 -1.017195 9 6 0 -1.535914 1.341156 -1.276401 10 1 0 -2.335926 1.381782 -2.007934 11 8 0 -0.248883 1.258732 -1.912508 12 6 0 0.532194 1.307766 -0.706514 13 1 0 1.594857 1.317230 -0.924574 14 6 0 -0.067848 2.507253 0.007274 15 1 0 0.446964 3.134918 0.719781 16 6 0 -1.351038 2.527306 -0.345125 17 1 0 -2.140110 3.172811 0.011655 18 6 0 -1.723416 0.022674 3.330366 19 6 0 -1.149513 0.946324 4.199486 20 6 0 -1.526822 0.955673 5.536754 21 6 0 -2.477032 0.054247 6.004677 22 6 0 -3.048793 -0.863280 5.129489 23 6 0 -2.672385 -0.885217 3.792338 24 1 0 -3.119488 -1.593303 3.108448 25 1 0 -3.790221 -1.567574 5.486562 26 1 0 -2.770407 0.066263 7.047401 27 1 0 -1.075832 1.671488 6.213166 28 1 0 -0.405848 1.640972 3.835094 29 1 0 0.551729 -0.864651 -0.366176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514584 0.000000 3 O 2.436877 1.205810 0.000000 4 N 2.366548 1.407687 2.320584 0.000000 5 C 2.427865 2.344905 3.495571 1.407850 0.000000 6 O 3.603863 3.495408 4.590598 2.320499 1.205769 7 C 1.535818 2.427925 3.603916 2.366403 1.514164 8 H 2.217057 3.207891 4.342442 3.115456 2.143156 9 C 2.405604 3.456491 4.516834 3.500575 2.629842 10 H 3.376044 4.446797 5.552507 4.310411 3.195022 11 O 2.303049 3.659414 4.503547 4.207016 3.658461 12 C 1.578811 2.631874 3.250521 3.502759 3.457923 13 H 2.265723 3.198149 3.483082 4.313366 4.448218 14 C 2.508181 2.926244 3.511087 3.416077 3.419689 15 H 3.247395 3.264843 3.521373 3.810143 4.119075 16 C 2.886466 3.416298 4.292078 3.413524 2.925926 17 H 3.827132 4.111642 4.966211 3.802615 3.260799 18 C 3.749936 2.503546 2.902006 1.431382 2.500505 19 C 4.455625 3.070116 3.035624 2.444942 3.609655 20 C 5.822383 4.407079 4.243337 3.714145 4.795472 21 C 6.495751 5.128310 5.102958 4.210022 5.121340 22 C 6.029266 4.807070 5.021720 3.711151 4.406690 23 C 4.723036 3.621244 4.053463 2.440343 3.074270 24 H 4.683190 3.848405 4.469819 2.656560 2.884280 25 H 6.850213 5.709612 5.968573 4.579444 5.104511 26 H 7.572675 6.188021 6.090187 5.293297 6.180643 27 H 6.523398 5.101761 4.771052 4.583903 5.695499 28 H 4.191115 2.870935 2.668988 2.664565 3.834383 29 H 1.089088 2.142262 2.774618 3.113964 3.206762 6 7 8 9 10 6 O 0.000000 7 C 2.436601 0.000000 8 H 2.775750 1.089221 0.000000 9 C 3.248454 1.577964 2.197803 0.000000 10 H 3.479097 2.265177 2.481743 1.084809 0.000000 11 O 4.502166 2.301862 2.742209 1.438011 2.092844 12 C 4.518221 2.405352 3.167983 2.145450 3.150442 13 H 5.553841 3.375281 4.006153 3.150569 4.077854 14 C 4.296111 2.887408 3.888950 2.272184 3.236035 15 H 4.974529 3.830183 4.868971 3.336785 4.272985 16 C 3.511696 2.507980 3.448476 1.519344 2.246589 17 H 3.518616 3.245310 4.144693 2.319290 2.706450 18 C 2.896425 3.748339 4.430225 4.795399 5.542543 19 C 4.033186 4.712604 5.546632 5.503684 6.334766 20 C 4.999792 6.019610 6.797009 6.824057 7.599903 21 C 5.088739 6.491843 7.110373 7.453586 8.123065 22 C 4.241705 5.825320 6.274747 6.941452 7.516068 23 C 3.042784 4.461825 4.890503 5.651585 6.236636 24 H 2.696340 4.205015 4.402416 5.508689 5.970131 25 H 4.775968 6.529870 6.845168 7.699368 8.184200 26 H 6.075007 7.568416 8.173130 8.510876 9.160701 27 H 5.941966 6.837121 7.682860 7.510953 8.322154 28 H 4.445963 4.668093 5.616462 5.243503 6.159006 29 H 4.341369 2.217686 2.428988 3.170544 4.010035 11 12 13 14 15 11 O 0.000000 12 C 1.437674 0.000000 13 H 2.092561 1.084847 0.000000 14 C 2.297202 1.519313 2.247017 0.000000 15 H 3.306543 2.319497 2.706576 1.080122 0.000000 16 C 2.297980 2.272541 3.237027 1.330850 2.176242 17 H 3.307997 3.336970 4.274305 2.176524 2.682505 18 C 5.584784 4.799546 5.548994 4.467324 4.605624 19 C 6.185888 5.198809 5.824529 4.602298 4.409879 20 C 7.564157 6.583457 7.185009 5.925467 5.643418 21 C 8.312476 7.461021 8.135720 6.913050 6.780149 22 C 7.869698 7.183024 7.935350 6.817889 6.903002 23 C 6.558592 5.942909 6.731224 5.711320 5.944109 24 H 6.448603 6.025356 6.852848 5.978658 6.386031 25 H 8.676134 8.081153 8.855723 7.777074 7.923975 26 H 9.384031 8.518903 9.174576 7.926264 7.733492 27 H 8.178068 7.113369 7.629248 6.342526 5.885390 28 H 5.762436 4.649425 5.173207 3.939149 3.558699 29 H 2.746066 2.199002 2.482042 3.448634 4.145701 16 17 18 19 20 16 C 0.000000 17 H 1.080094 0.000000 18 C 4.463303 4.594653 0.000000 19 C 4.815974 4.845251 1.392072 0.000000 20 C 6.090765 5.984859 2.403598 1.389508 0.000000 21 C 6.906799 6.764264 2.778646 2.411809 1.390835 22 C 6.659567 6.580878 2.403826 2.783314 2.406419 23 C 5.523573 5.571756 1.392201 2.416495 2.782836 24 H 5.659859 5.767595 2.147009 3.394241 3.864005 25 H 7.531681 7.427565 3.383748 3.866469 3.390025 26 H 7.919645 7.716841 3.861921 3.392996 2.149328 27 H 6.619618 6.468802 3.383561 2.141541 1.083197 28 H 4.376437 4.469103 2.147003 1.080905 2.149852 29 H 3.889259 4.867223 4.430357 5.197993 6.517556 21 22 23 24 25 21 C 0.000000 22 C 1.390943 0.000000 23 C 2.411473 1.389294 0.000000 24 H 3.393422 2.150008 1.081199 0.000000 25 H 2.150166 1.083165 2.141393 2.471026 0.000000 26 H 1.083276 2.149404 3.392692 4.288516 2.479045 27 H 2.149952 3.389982 3.866022 4.947187 4.288051 28 H 3.393316 3.864181 3.394207 4.283969 4.947332 29 H 7.113757 6.570091 5.261993 5.107032 7.321282 26 27 28 29 26 H 0.000000 27 H 2.478765 0.000000 28 H 4.288329 2.470838 0.000000 29 H 8.177060 7.236622 4.984553 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 1.817864 -0.408219 -1.110124 2 6 0 0.396835 -0.908118 -0.952825 3 8 0 -0.016502 -2.008555 -1.221467 4 7 0 -0.380666 0.141736 -0.428534 5 6 0 0.371162 1.306054 -0.181227 6 8 0 -0.067106 2.325942 0.289548 7 6 0 1.800938 1.041611 -0.603722 8 1 0 2.107083 1.777151 -1.346459 9 6 0 2.875525 0.974790 0.549867 10 1 0 3.350617 1.918302 0.796611 11 8 0 3.808608 0.060502 -0.051222 12 6 0 2.902018 -1.050107 -0.158686 13 1 0 3.400560 -1.930083 -0.551103 14 6 0 2.319752 -1.116485 1.243053 15 1 0 1.924715 -2.003303 1.716511 16 6 0 2.302051 0.139702 1.682193 17 1 0 1.886286 0.529328 2.599763 18 6 0 -1.775517 0.024807 -0.129247 19 6 0 -2.239003 -1.056957 0.614279 20 6 0 -3.595365 -1.164218 0.896255 21 6 0 -4.485048 -0.194472 0.446280 22 6 0 -4.013992 0.885510 -0.292954 23 6 0 -2.660634 0.997385 -0.586286 24 1 0 -2.290760 1.838871 -1.155572 25 1 0 -4.700847 1.645119 -0.645759 26 1 0 -5.541439 -0.280293 0.670242 27 1 0 -3.955531 -2.009070 1.470556 28 1 0 -1.546695 -1.813199 0.956569 29 1 0 2.131143 -0.515783 -2.147620 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0616584 0.2986709 0.2730475 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 1303.4410089624 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= 1.11D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 8.37D-07 NBFU= 551 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) = -815.806846378 A.U. after 17 cycles NFock= 17 Conv=0.41D-08 -V/T= 2.0011 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 0.18028769D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20190435237 words. Actual scratch disk usage= 15983673765 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 = 0.1301361479D+00 E2= -0.3814895395D+00 alpha-beta T2 = 0.6641875937D+00 E2= -0.2062791239D+01 beta-beta T2 = 0.1301361479D+00 E2= -0.3814895395D+00 ANorm= 0.1387249037D+01 E2 = -0.2825770318D+01 EUMP2 = -0.81863261669602D+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=2.69D-03 Max=8.69D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.63D-04 Max=1.59D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.11D-04 Max=8.64D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.29D-04 Max=2.94D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.39D-05 Max=9.36D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.88D-05 Max=5.90D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=6.99D-06 Max=3.55D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.57D-06 Max=1.12D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-06 Max=5.84D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.01D-07 Max=1.66D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.26D-07 Max=3.60D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.33D-08 Max=7.22D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.24D-08 Max=2.33D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=4.74D-09 Max=8.66D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.59D-09 Max=3.62D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.55D-10 Max=1.37D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.86D-10 Max=4.90D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=6.64D-11 Max=1.78D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=2.68D-11 Max=9.11D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -20.58266 -20.55865 -20.55850 -15.63296 -11.38369 Alpha occ. eigenvalues -- -11.38367 -11.31971 -11.31961 -11.28923 -11.27273 Alpha occ. eigenvalues -- -11.27211 -11.25590 -11.25414 -11.24444 -11.24419 Alpha occ. eigenvalues -- -11.24209 -11.24130 -11.24035 -1.43439 -1.42069 Alpha occ. eigenvalues -- -1.41214 -1.29097 -1.16764 -1.12906 -1.08127 Alpha occ. eigenvalues -- -1.03589 -1.02790 -1.01777 -0.92090 -0.88065 Alpha occ. eigenvalues -- -0.85352 -0.82512 -0.82124 -0.77773 -0.77387 Alpha occ. eigenvalues -- -0.75233 -0.71157 -0.69230 -0.69003 -0.66752 Alpha occ. eigenvalues -- -0.66311 -0.64379 -0.61595 -0.61245 -0.60381 Alpha occ. eigenvalues -- -0.59973 -0.59805 -0.58946 -0.57093 -0.56750 Alpha occ. eigenvalues -- -0.54595 -0.53118 -0.52101 -0.51643 -0.50945 Alpha occ. eigenvalues -- -0.48242 -0.46798 -0.45028 -0.44121 -0.43420 Alpha occ. eigenvalues -- -0.38255 -0.34352 -0.33574 Alpha virt. eigenvalues -- 0.05624 0.06485 0.06623 0.07266 0.07782 Alpha virt. eigenvalues -- 0.08002 0.08264 0.09238 0.09681 0.09899 Alpha virt. eigenvalues -- 0.10674 0.10698 0.11150 0.11650 0.12646 Alpha virt. eigenvalues -- 0.12802 0.13023 0.13328 0.13985 0.14442 Alpha virt. eigenvalues -- 0.14890 0.15430 0.15668 0.16227 0.17024 Alpha virt. eigenvalues -- 0.17502 0.17920 0.18285 0.18941 0.19254 Alpha virt. eigenvalues -- 0.20013 0.20250 0.20599 0.21314 0.21378 Alpha virt. eigenvalues -- 0.21770 0.22093 0.22621 0.22996 0.23488 Alpha virt. eigenvalues -- 0.23909 0.24560 0.25164 0.25450 0.25718 Alpha virt. eigenvalues -- 0.26101 0.26235 0.26618 0.27234 0.27750 Alpha virt. eigenvalues -- 0.27974 0.28325 0.29090 0.29454 0.29682 Alpha virt. eigenvalues -- 0.30396 0.31064 0.31204 0.31466 0.32025 Alpha virt. eigenvalues -- 0.32259 0.32659 0.32900 0.33544 0.34349 Alpha virt. eigenvalues -- 0.35363 0.35716 0.36020 0.36694 0.37521 Alpha virt. eigenvalues -- 0.38012 0.38342 0.38765 0.39636 0.39958 Alpha virt. eigenvalues -- 0.40948 0.41124 0.42158 0.42928 0.43327 Alpha virt. eigenvalues -- 0.43731 0.44721 0.44912 0.45126 0.45345 Alpha virt. eigenvalues -- 0.45960 0.46777 0.47374 0.47833 0.48173 Alpha virt. eigenvalues -- 0.49065 0.49919 0.50233 0.50683 0.50946 Alpha virt. eigenvalues -- 0.51393 0.51853 0.52666 0.52799 0.54371 Alpha virt. eigenvalues -- 0.55511 0.55957 0.56760 0.59280 0.61123 Alpha virt. eigenvalues -- 0.61448 0.62863 0.63172 0.66207 0.67167 Alpha virt. eigenvalues -- 0.67606 0.68135 0.68479 0.69478 0.70400 Alpha virt. eigenvalues -- 0.70932 0.72086 0.72374 0.72711 0.73061 Alpha virt. eigenvalues -- 0.73530 0.74907 0.75486 0.76050 0.77199 Alpha virt. eigenvalues -- 0.77950 0.78621 0.79176 0.79388 0.80428 Alpha virt. eigenvalues -- 0.80819 0.80930 0.81495 0.81885 0.82657 Alpha virt. eigenvalues -- 0.83446 0.83527 0.84176 0.85114 0.85621 Alpha virt. eigenvalues -- 0.86316 0.86689 0.87399 0.87592 0.88812 Alpha virt. eigenvalues -- 0.89292 0.89878 0.90300 0.91076 0.91594 Alpha virt. eigenvalues -- 0.92544 0.93162 0.93806 0.94580 0.94989 Alpha virt. eigenvalues -- 0.96248 0.96657 0.98091 0.98841 0.99111 Alpha virt. eigenvalues -- 0.99869 1.00000 1.00681 1.01173 1.01631 Alpha virt. eigenvalues -- 1.02654 1.04462 1.04917 1.05244 1.06200 Alpha virt. eigenvalues -- 1.07025 1.07726 1.08620 1.09170 1.10134 Alpha virt. eigenvalues -- 1.11099 1.12607 1.14184 1.14545 1.15269 Alpha virt. eigenvalues -- 1.15953 1.19066 1.20877 1.21435 1.21900 Alpha virt. eigenvalues -- 1.24265 1.25262 1.28959 1.29684 1.30616 Alpha virt. eigenvalues -- 1.31068 1.32205 1.33185 1.34805 1.35687 Alpha virt. eigenvalues -- 1.36632 1.37294 1.38414 1.39373 1.39864 Alpha virt. eigenvalues -- 1.40905 1.41754 1.42269 1.43257 1.43626 Alpha virt. eigenvalues -- 1.44820 1.45571 1.47486 1.48295 1.49445 Alpha virt. eigenvalues -- 1.50478 1.50584 1.51755 1.53081 1.53688 Alpha virt. eigenvalues -- 1.54454 1.55304 1.55656 1.56561 1.57384 Alpha virt. eigenvalues -- 1.57632 1.58290 1.58474 1.59697 1.60034 Alpha virt. eigenvalues -- 1.61041 1.61611 1.62158 1.62790 1.62840 Alpha virt. eigenvalues -- 1.64884 1.66310 1.66843 1.67118 1.67993 Alpha virt. eigenvalues -- 1.69263 1.69761 1.71778 1.72672 1.73605 Alpha virt. eigenvalues -- 1.74622 1.76514 1.76916 1.77472 1.80378 Alpha virt. eigenvalues -- 1.80921 1.81742 1.83185 1.84459 1.84967 Alpha virt. eigenvalues -- 1.86570 1.88512 1.90212 1.91178 1.93463 Alpha virt. eigenvalues -- 1.93671 1.96139 1.98543 2.00763 2.03704 Alpha virt. eigenvalues -- 2.05230 2.05615 2.06678 2.06936 2.07761 Alpha virt. eigenvalues -- 2.09124 2.15437 2.15861 2.17520 2.18696 Alpha virt. eigenvalues -- 2.20918 2.21761 2.22856 2.24981 2.27626 Alpha virt. eigenvalues -- 2.28711 2.29180 2.32063 2.33473 2.34139 Alpha virt. eigenvalues -- 2.38606 2.40177 2.43003 2.45462 2.48856 Alpha virt. eigenvalues -- 2.51219 2.53562 2.57151 2.57428 2.58349 Alpha virt. eigenvalues -- 2.60281 2.62374 2.64677 2.65564 2.66141 Alpha virt. eigenvalues -- 2.69684 2.70732 2.72211 2.77641 2.77704 Alpha virt. eigenvalues -- 2.82681 2.83976 2.87662 2.91520 2.93352 Alpha virt. eigenvalues -- 2.94744 2.95088 2.97054 2.97937 2.98229 Alpha virt. eigenvalues -- 3.03207 3.06268 3.06746 3.07192 3.09462 Alpha virt. eigenvalues -- 3.10540 3.12182 3.12872 3.14469 3.17163 Alpha virt. eigenvalues -- 3.20928 3.21340 3.24030 3.24305 3.24446 Alpha virt. eigenvalues -- 3.25830 3.26947 3.30084 3.30773 3.31423 Alpha virt. eigenvalues -- 3.32505 3.33433 3.35916 3.38978 3.39301 Alpha virt. eigenvalues -- 3.41921 3.43150 3.43528 3.46659 3.47651 Alpha virt. eigenvalues -- 3.49363 3.51259 3.52448 3.53918 3.54256 Alpha virt. eigenvalues -- 3.56327 3.57483 3.59811 3.61656 3.63947 Alpha virt. eigenvalues -- 3.65114 3.66358 3.66668 3.67959 3.69269 Alpha virt. eigenvalues -- 3.69891 3.70989 3.73649 3.75983 3.77694 Alpha virt. eigenvalues -- 3.78449 3.80391 3.81078 3.82116 3.82450 Alpha virt. eigenvalues -- 3.83552 3.84855 3.85313 3.87739 3.89711 Alpha virt. eigenvalues -- 3.89921 3.90298 3.91402 3.92135 3.93117 Alpha virt. eigenvalues -- 3.93796 3.96223 3.96564 3.96889 3.97443 Alpha virt. eigenvalues -- 3.98259 3.99163 3.99465 4.00119 4.00723 Alpha virt. eigenvalues -- 4.01182 4.01453 4.02333 4.04267 4.05602 Alpha virt. eigenvalues -- 4.06596 4.08020 4.08653 4.10985 4.11764 Alpha virt. eigenvalues -- 4.13982 4.14699 4.15581 4.15947 4.17983 Alpha virt. eigenvalues -- 4.18877 4.19842 4.22427 4.23090 4.24494 Alpha virt. eigenvalues -- 4.26743 4.27775 4.28406 4.28593 4.29805 Alpha virt. eigenvalues -- 4.30992 4.32953 4.34445 4.34531 4.36371 Alpha virt. eigenvalues -- 4.36859 4.42041 4.42988 4.45788 4.47255 Alpha virt. eigenvalues -- 4.49385 4.53675 4.54918 4.60532 4.68117 Alpha virt. eigenvalues -- 4.70070 4.74856 4.81183 4.81469 4.82173 Alpha virt. eigenvalues -- 4.87472 4.95626 4.97153 5.02864 5.08255 Alpha virt. eigenvalues -- 5.23083 5.25964 5.31405 5.54581 5.60936 Alpha virt. eigenvalues -- 5.61470 5.64883 5.71171 5.73319 5.73994 Alpha virt. eigenvalues -- 5.76262 5.76803 5.91420 5.96562 6.07367 Alpha virt. eigenvalues -- 6.13111 6.20043 6.32111 6.64063 6.81678 Alpha virt. eigenvalues -- 7.38668 7.40805 7.42855 7.43249 7.56327 Alpha virt. eigenvalues -- 7.62369 7.64509 7.67082 7.69748 7.78532 Alpha virt. eigenvalues -- 7.82031 7.82589 7.85015 7.86808 8.08187 Alpha virt. eigenvalues -- 24.85620 24.94586 25.06282 25.12462 25.16607 Alpha virt. eigenvalues -- 25.16833 25.18783 25.25679 25.27252 25.28450 Alpha virt. eigenvalues -- 25.30329 25.32050 25.34939 25.45105 37.10867 Alpha virt. eigenvalues -- 51.73958 51.79766 51.80259 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.541854 -0.657678 0.028919 -0.229449 0.017002 -0.034241 2 C -0.657678 7.454881 0.418281 0.273973 -0.881377 -0.000692 3 O 0.028919 0.418281 8.176765 0.019294 0.004763 0.000717 4 N -0.229449 0.273973 0.019294 7.044641 0.326341 0.005954 5 C 0.017002 -0.881377 0.004763 0.326341 7.403313 0.396281 6 O -0.034241 -0.000692 0.000717 0.005954 0.396281 8.192067 7 C -0.200091 0.142313 -0.029867 -0.220257 -0.824820 0.059276 8 H -0.080218 0.009978 0.000457 0.005596 -0.074958 -0.006087 9 C -0.079199 0.823989 -0.017021 0.127715 -0.444944 -0.047739 10 H 0.018183 -0.003770 0.000036 -0.001721 -0.036924 -0.000130 11 O -0.188668 0.043586 -0.000334 -0.011287 0.030873 0.000039 12 C -0.856714 -0.927706 0.001510 0.131605 0.718704 -0.012439 13 H -0.009789 -0.012411 -0.000874 -0.001809 -0.004045 0.000034 14 C 0.251636 0.108217 -0.035623 -0.015019 -0.370815 0.014624 15 H -0.003504 -0.013419 0.000064 0.000419 0.000164 -0.000048 16 C 0.193962 -0.390155 0.019594 -0.029116 -0.121836 -0.003361 17 H 0.003853 0.004689 -0.000071 0.000713 -0.023336 0.000258 18 C -0.460727 -0.739926 -0.081222 -0.304203 -0.350035 0.037146 19 C -0.436220 0.567979 -0.007208 -0.128638 -0.393791 0.017001 20 C -0.137429 -0.089324 -0.014602 -0.126046 -0.023016 0.003449 21 C 0.025320 0.017026 0.003227 0.015162 0.018560 -0.002316 22 C -0.011500 0.021746 -0.003513 -0.000003 -0.172188 -0.052778 23 C 0.619032 -0.347580 0.040159 0.023002 0.529172 -0.052393 24 H 0.001643 -0.001238 0.000234 0.009633 0.021057 -0.007909 25 H 0.000044 0.000452 -0.000008 0.000794 0.000701 0.000040 26 H -0.000014 0.000093 0.000010 0.000667 0.000029 0.000009 27 H -0.000045 0.000451 0.000051 0.000460 0.000259 -0.000007 28 H -0.002630 0.024666 -0.011176 0.004200 0.001289 0.000023 29 H 0.522990 -0.089140 -0.005731 0.009737 -0.006563 0.000543 7 8 9 10 11 12 1 C -0.200091 -0.080218 -0.079199 0.018183 -0.188668 -0.856714 2 C 0.142313 0.009978 0.823989 -0.003770 0.043586 -0.927706 3 O -0.029867 0.000457 -0.017021 0.000036 -0.000334 0.001510 4 N -0.220257 0.005596 0.127715 -0.001721 -0.011287 0.131605 5 C -0.824820 -0.074958 -0.444944 -0.036924 0.030873 0.718704 6 O 0.059276 -0.006087 -0.047739 -0.000130 0.000039 -0.012439 7 C 8.001879 0.512825 -1.327096 0.019456 -0.213830 0.197714 8 H 0.512825 0.520117 0.000171 -0.006273 0.000421 -0.020489 9 C -1.327096 0.000171 8.281107 0.410367 0.268939 -1.332024 10 H 0.019456 -0.006273 0.410367 0.510944 -0.045186 0.018127 11 O -0.213830 0.000421 0.268939 -0.045186 8.383214 0.170745 12 C 0.197714 -0.020489 -1.332024 0.018127 0.170745 8.466669 13 H 0.014758 0.000081 0.014671 -0.000175 -0.041859 0.421274 14 C -0.013205 0.023065 0.490579 -0.003385 0.030133 -1.458092 15 H 0.014213 0.000011 -0.013663 -0.000043 0.001956 -0.031227 16 C 0.496373 -0.007719 -1.301789 -0.008790 -0.069243 0.452685 17 H 0.004059 -0.000118 -0.028920 -0.001901 0.002444 -0.012128 18 C -0.653274 0.010470 0.218208 0.000174 0.023550 -0.216274 19 C 0.952470 -0.003452 -0.666894 0.002388 -0.008604 0.687814 20 C -0.033525 0.000135 0.012105 -0.000016 -0.000279 0.090039 21 C 0.021163 -0.000189 -0.013714 0.000016 -0.000101 0.011395 22 C -0.059664 0.000116 0.070459 -0.000202 0.000129 -0.039692 23 C -0.730767 -0.004931 0.491666 -0.003029 -0.000055 -0.471145 24 H -0.003430 -0.000010 -0.001272 -0.000000 -0.000005 0.000401 25 H 0.000060 0.000000 -0.000027 0.000000 -0.000000 -0.000004 26 H -0.000018 0.000000 -0.000004 0.000000 0.000000 0.000004 27 H 0.000060 -0.000000 -0.000010 0.000000 -0.000000 -0.000061 28 H 0.001420 0.000006 0.000558 0.000000 0.000017 -0.003469 29 H -0.073058 -0.005305 -0.013987 0.000004 -0.000003 0.011580 13 14 15 16 17 18 1 C -0.009789 0.251636 -0.003504 0.193962 0.003853 -0.460727 2 C -0.012411 0.108217 -0.013419 -0.390155 0.004689 -0.739926 3 O -0.000874 -0.035623 0.000064 0.019594 -0.000071 -0.081222 4 N -0.001809 -0.015019 0.000419 -0.029116 0.000713 -0.304203 5 C -0.004045 -0.370815 0.000164 -0.121836 -0.023336 -0.350035 6 O 0.000034 0.014624 -0.000048 -0.003361 0.000258 0.037146 7 C 0.014758 -0.013205 0.014213 0.496373 0.004059 -0.653274 8 H 0.000081 0.023065 0.000011 -0.007719 -0.000118 0.010470 9 C 0.014671 0.490579 -0.013663 -1.301789 -0.028920 0.218208 10 H -0.000175 -0.003385 -0.000043 -0.008790 -0.001901 0.000174 11 O -0.041859 0.030133 0.001956 -0.069243 0.002444 0.023550 12 C 0.421274 -1.458092 -0.031227 0.452685 -0.012128 -0.216274 13 H 0.510613 -0.014584 -0.001340 0.001820 -0.000038 -0.001113 14 C -0.014584 6.508288 0.462603 0.084431 -0.027738 0.448726 15 H -0.001340 0.462603 0.492798 -0.033927 -0.003486 -0.004217 16 C 0.001820 0.084431 -0.033927 6.355492 0.456975 -0.161286 17 H -0.000038 -0.027738 -0.003486 0.456975 0.490969 0.004649 18 C -0.001113 0.448726 -0.004217 -0.161286 0.004649 17.128632 19 C -0.001684 -0.575806 0.006030 0.474338 -0.002893 -4.189201 20 C -0.000176 -0.083260 0.000383 0.021417 0.000137 1.013356 21 C -0.000021 -0.009905 0.000147 0.008771 -0.000047 -2.026041 22 C 0.000058 0.020572 -0.000133 -0.039426 0.000147 0.519877 23 C 0.001220 0.334568 -0.003124 -0.338966 0.000766 -3.892577 24 H 0.000000 0.000069 0.000000 0.000581 0.000001 -0.124482 25 H -0.000000 -0.000002 -0.000000 0.000015 -0.000000 0.026408 26 H -0.000000 -0.000013 0.000000 0.000011 -0.000000 0.002666 27 H 0.000000 0.000064 -0.000000 0.000020 -0.000000 0.025416 28 H 0.000002 0.005514 -0.000097 -0.002259 -0.000005 -0.081779 29 H -0.006110 -0.011028 -0.000115 0.020098 0.000021 0.007734 19 20 21 22 23 24 1 C -0.436220 -0.137429 0.025320 -0.011500 0.619032 0.001643 2 C 0.567979 -0.089324 0.017026 0.021746 -0.347580 -0.001238 3 O -0.007208 -0.014602 0.003227 -0.003513 0.040159 0.000234 4 N -0.128638 -0.126046 0.015162 -0.000003 0.023002 0.009633 5 C -0.393791 -0.023016 0.018560 -0.172188 0.529172 0.021057 6 O 0.017001 0.003449 -0.002316 -0.052778 -0.052393 -0.007909 7 C 0.952470 -0.033525 0.021163 -0.059664 -0.730767 -0.003430 8 H -0.003452 0.000135 -0.000189 0.000116 -0.004931 -0.000010 9 C -0.666894 0.012105 -0.013714 0.070459 0.491666 -0.001272 10 H 0.002388 -0.000016 0.000016 -0.000202 -0.003029 -0.000000 11 O -0.008604 -0.000279 -0.000101 0.000129 -0.000055 -0.000005 12 C 0.687814 0.090039 0.011395 -0.039692 -0.471145 0.000401 13 H -0.001684 -0.000176 -0.000021 0.000058 0.001220 0.000000 14 C -0.575806 -0.083260 -0.009905 0.020572 0.334568 0.000069 15 H 0.006030 0.000383 0.000147 -0.000133 -0.003124 0.000000 16 C 0.474338 0.021417 0.008771 -0.039426 -0.338966 0.000581 17 H -0.002893 0.000137 -0.000047 0.000147 0.000766 0.000001 18 C -4.189201 1.013356 -2.026041 0.519877 -3.892577 -0.124482 19 C 17.572179 -1.329894 1.330638 -2.464090 -6.185073 0.014317 20 C -1.329894 7.882344 -0.392429 1.003142 -1.813812 -0.013378 21 C 1.330638 -0.392429 5.967495 -0.345283 1.064304 0.024844 22 C -2.464090 1.003142 -0.345283 7.778999 -0.324863 -0.086459 23 C -6.185073 -1.813812 1.064304 -0.324863 16.616024 0.535442 24 H 0.014317 -0.013378 0.024844 -0.086459 0.535442 0.519475 25 H 0.000330 0.012585 -0.060833 0.440865 -0.062755 -0.005374 26 H 0.006198 -0.052614 0.448399 -0.049592 0.003521 -0.000223 27 H -0.052447 0.436055 -0.062474 0.012915 -0.002302 0.000058 28 H 0.468181 -0.073772 0.017333 -0.005839 0.021743 -0.000197 29 H -0.002742 0.000244 -0.000072 0.000080 -0.001221 0.000001 25 26 27 28 29 1 C 0.000044 -0.000014 -0.000045 -0.002630 0.522990 2 C 0.000452 0.000093 0.000451 0.024666 -0.089140 3 O -0.000008 0.000010 0.000051 -0.011176 -0.005731 4 N 0.000794 0.000667 0.000460 0.004200 0.009737 5 C 0.000701 0.000029 0.000259 0.001289 -0.006563 6 O 0.000040 0.000009 -0.000007 0.000023 0.000543 7 C 0.000060 -0.000018 0.000060 0.001420 -0.073058 8 H 0.000000 0.000000 -0.000000 0.000006 -0.005305 9 C -0.000027 -0.000004 -0.000010 0.000558 -0.013987 10 H 0.000000 0.000000 0.000000 0.000000 0.000004 11 O -0.000000 0.000000 -0.000000 0.000017 -0.000003 12 C -0.000004 0.000004 -0.000061 -0.003469 0.011580 13 H -0.000000 -0.000000 0.000000 0.000002 -0.006110 14 C -0.000002 -0.000013 0.000064 0.005514 -0.011028 15 H -0.000000 0.000000 -0.000000 -0.000097 -0.000115 16 C 0.000015 0.000011 0.000020 -0.002259 0.020098 17 H -0.000000 -0.000000 -0.000000 -0.000005 0.000021 18 C 0.026408 0.002666 0.025416 -0.081779 0.007734 19 C 0.000330 0.006198 -0.052447 0.468181 -0.002742 20 C 0.012585 -0.052614 0.436055 -0.073772 0.000244 21 C -0.060833 0.448399 -0.062474 0.017333 -0.000072 22 C 0.440865 -0.049592 0.012915 -0.005839 0.000080 23 C -0.062755 0.003521 -0.002302 0.021743 -0.001221 24 H -0.005374 -0.000223 0.000058 -0.000197 0.000001 25 H 0.548356 -0.005039 -0.000237 0.000063 0.000000 26 H -0.005039 0.548249 -0.005063 -0.000228 0.000000 27 H -0.000237 -0.005063 0.549429 -0.005275 -0.000000 28 H 0.000063 -0.000228 -0.005275 0.520205 0.000018 29 H 0.000000 0.000000 -0.000000 0.000018 0.518476 Mulliken charges: 1 1 C 0.163679 2 C 0.242096 3 O -0.506832 4 N 0.067643 5 C 0.260139 6 O -0.507323 7 C -0.055137 8 H 0.126302 9 C 0.077769 10 H 0.131848 11 O -0.376591 12 C 0.001198 13 H 0.131493 14 C -0.164613 15 H 0.129555 16 C -0.078709 17 H 0.131002 18 C -0.180654 19 C 0.348775 20 C -0.291817 21 C -0.060375 22 C -0.213881 23 C -0.046026 24 H 0.116220 25 H 0.103567 26 H 0.102952 27 H 0.102684 28 H 0.121487 29 H 0.123549 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.287228 2 C 0.242096 3 O -0.506832 4 N 0.067643 5 C 0.260139 6 O -0.507323 7 C 0.071165 9 C 0.209616 11 O -0.376591 12 C 0.132692 14 C -0.035059 16 C 0.052293 18 C -0.180654 19 C 0.470262 20 C -0.189133 21 C 0.042577 22 C -0.110314 23 C 0.070194 Electronic spatial extent (au): = 4114.2054 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2976 Y= -0.0829 Z= 0.3730 Tot= 0.4843 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.5138 YY= -109.6728 ZZ= -101.3092 XY= -0.1684 XZ= -2.4569 YZ= -9.4722 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3181 YY= -5.8409 ZZ= 2.5228 XY= -0.1684 XZ= -2.4569 YZ= -9.4722 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -84.8381 YYY= -8.3340 ZZZ= -4.1832 XYY= 20.5369 XXY= 5.7523 XXZ= 0.4840 XZZ= 20.3934 YZZ= 7.0105 YYZ= 7.1257 XYZ= 19.3852 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4131.0685 YYYY= -965.4195 ZZZZ= -527.8868 XXXY= -20.5264 XXXZ= -68.5508 YYYX= -0.6526 YYYZ= -49.5902 ZZZX= -9.3193 ZZZY= 3.7259 XXYY= -749.6548 XXZZ= -801.8493 YYZZ= -235.9493 XXYZ= -23.3227 YYXZ= -1.9916 ZZXY= 11.4969 N-N= 1.303441008962D+03 E-N=-4.515951166663D+03 KE= 8.148697543936D+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 -0.003126507 0.003250692 -0.000020368 2 6 -0.007995357 0.001804402 -0.008679709 3 8 0.009513864 0.000264892 0.008048556 4 7 -0.000655566 0.000874713 0.002479866 5 6 0.011340169 0.001339215 -0.003346674 6 8 -0.012281607 0.000583582 0.002025551 7 6 0.002771546 0.003093803 0.001609910 8 1 0.000042526 -0.000596794 -0.000774134 9 6 0.001768089 -0.000982106 0.005398507 10 1 -0.000715736 0.000083884 -0.000965292 11 8 0.000839310 -0.000617442 -0.003050947 12 6 -0.004305304 -0.000937434 0.003764271 13 1 0.001103418 0.000068652 -0.000476152 14 6 0.012933629 -0.005258905 0.003190548 15 1 0.000502787 0.001021579 0.001473198 16 6 -0.012869254 -0.004820073 -0.003936481 17 1 -0.001138220 0.001023070 0.001037007 18 6 0.001582699 0.000088970 -0.006272722 19 6 0.002689761 0.001986141 -0.002356419 20 6 0.001212606 0.001648091 0.001478305 21 6 -0.000927881 0.000010977 0.003243019 22 6 -0.001812492 -0.001517407 0.000777346 23 6 -0.001095128 -0.001916817 -0.003376219 24 1 -0.000544435 -0.001416521 -0.001757039 25 1 -0.000971329 -0.000960833 0.000381383 26 1 -0.000373369 0.000018906 0.001338610 27 1 0.000630716 0.000983968 0.000812735 28 1 0.001517524 0.001497229 -0.001345005 29 1 0.000363543 -0.000618432 -0.000701651 ------------------------------------------------------------------- Cartesian Forces: Max 0.012933629 RMS 0.003801439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012440100 RMS 0.002253247 Search for a local minimum. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00507 0.00902 0.00976 0.01170 0.01177 Eigenvalues --- 0.01277 0.01523 0.01645 0.01915 0.02029 Eigenvalues --- 0.02196 0.02208 0.02209 0.02211 0.02216 Eigenvalues --- 0.02217 0.02220 0.02221 0.02913 0.03110 Eigenvalues --- 0.04145 0.04346 0.04687 0.05070 0.05430 Eigenvalues --- 0.05845 0.07044 0.07068 0.07528 0.07925 Eigenvalues --- 0.11147 0.13054 0.13344 0.15764 0.15908 Eigenvalues --- 0.15998 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16498 0.20554 0.21978 0.22000 0.22000 Eigenvalues --- 0.23489 0.24840 0.24972 0.25000 0.25000 Eigenvalues --- 0.25000 0.25744 0.27035 0.29624 0.29630 Eigenvalues --- 0.30711 0.33338 0.34110 0.34903 0.34918 Eigenvalues --- 0.35415 0.35420 0.35601 0.35611 0.35615 Eigenvalues --- 0.35850 0.35885 0.35980 0.35983 0.40338 Eigenvalues --- 0.40791 0.42764 0.42793 0.43256 0.47013 Eigenvalues --- 0.47059 0.47228 0.47424 0.52849 1.01957 Eigenvalues --- 1.01977 RFO step: Lambda=-3.05328808D-03 EMin= 5.07344762D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07482951 RMS(Int)= 0.00147513 Iteration 2 RMS(Cart)= 0.00239848 RMS(Int)= 0.00009233 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.00009231 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86215 -0.00312 0.00000 -0.00954 -0.00951 2.85264 R2 2.90228 -0.00221 0.00000 -0.00549 -0.00524 2.89704 R3 2.98352 -0.00611 0.00000 -0.02378 -0.02375 2.95977 R4 2.05808 0.00091 0.00000 0.00259 0.00259 2.06066 R5 2.27865 0.01244 0.00000 0.01216 0.01216 2.29082 R6 2.66014 -0.00086 0.00000 -0.00292 -0.00300 2.65714 R7 2.66045 -0.00086 0.00000 -0.00291 -0.00299 2.65746 R8 2.70492 -0.00732 0.00000 -0.01782 -0.01782 2.68710 R9 2.27857 0.01244 0.00000 0.01216 0.01216 2.29073 R10 2.86135 -0.00304 0.00000 -0.00926 -0.00924 2.85212 R11 2.05833 0.00088 0.00000 0.00251 0.00251 2.06084 R12 2.98192 -0.00605 0.00000 -0.02347 -0.02344 2.95848 R13 2.04999 0.00118 0.00000 0.00331 0.00331 2.05330 R14 2.71745 0.00212 0.00000 0.00142 0.00130 2.71875 R15 2.87114 -0.00358 0.00000 -0.00985 -0.00985 2.86130 R16 2.71681 0.00211 0.00000 0.00142 0.00129 2.71810 R17 2.05006 0.00118 0.00000 0.00330 0.00330 2.05336 R18 2.87109 -0.00361 0.00000 -0.01006 -0.01006 2.86103 R19 2.04113 0.00181 0.00000 0.00498 0.00498 2.04611 R20 2.51494 0.01065 0.00000 0.02122 0.02123 2.53618 R21 2.04108 0.00179 0.00000 0.00492 0.00492 2.04600 R22 2.63063 0.00298 0.00000 0.00616 0.00616 2.63679 R23 2.63088 0.00283 0.00000 0.00586 0.00586 2.63674 R24 2.62579 0.00411 0.00000 0.00861 0.00861 2.63440 R25 2.04261 0.00246 0.00000 0.00679 0.00679 2.04941 R26 2.62830 0.00505 0.00000 0.01076 0.01076 2.63905 R27 2.04695 0.00142 0.00000 0.00395 0.00395 2.05090 R28 2.62850 0.00503 0.00000 0.01074 0.01074 2.63924 R29 2.04709 0.00139 0.00000 0.00387 0.00387 2.05096 R30 2.62538 0.00424 0.00000 0.00888 0.00888 2.63426 R31 2.04689 0.00142 0.00000 0.00394 0.00394 2.05083 R32 2.04317 0.00227 0.00000 0.00627 0.00627 2.04944 A1 1.84107 0.00106 0.00000 0.00332 0.00323 1.84430 A2 2.03476 -0.00353 0.00000 -0.03219 -0.03224 2.00252 A3 1.91370 0.00149 0.00000 0.01336 0.01335 1.92705 A4 1.76467 0.00120 0.00000 0.00143 0.00132 1.76600 A5 1.99381 -0.00126 0.00000 0.00406 0.00403 1.99785 A6 1.91389 0.00082 0.00000 0.00828 0.00832 1.92221 A7 2.21391 0.00196 0.00000 0.00690 0.00654 2.22045 A8 1.88676 -0.00224 0.00000 -0.00724 -0.00754 1.87922 A9 2.18251 0.00028 0.00000 0.00027 -0.00006 2.18245 A10 1.96845 0.00239 0.00000 0.00891 0.00883 1.97728 A11 2.15938 -0.00135 0.00000 -0.00519 -0.00516 2.15421 A12 2.15463 -0.00104 0.00000 -0.00399 -0.00396 2.15067 A13 2.18218 0.00029 0.00000 0.00028 -0.00007 2.18212 A14 1.88684 -0.00230 0.00000 -0.00747 -0.00778 1.87906 A15 2.21415 0.00200 0.00000 0.00706 0.00669 2.22084 A16 1.84136 0.00110 0.00000 0.00348 0.00339 1.84475 A17 1.99275 -0.00126 0.00000 0.00396 0.00393 1.99668 A18 1.76560 0.00113 0.00000 0.00096 0.00086 1.76645 A19 1.91531 0.00145 0.00000 0.01305 0.01303 1.92834 A20 2.03359 -0.00351 0.00000 -0.03171 -0.03176 2.00184 A21 1.91314 0.00086 0.00000 0.00853 0.00857 1.92172 A22 2.01274 0.00166 0.00000 0.00446 0.00437 2.01711 A23 1.73475 0.00034 0.00000 0.00926 0.00941 1.74416 A24 1.88712 -0.00398 0.00000 -0.02827 -0.02839 1.85873 A25 1.94324 -0.00065 0.00000 0.00009 -0.00005 1.94319 A26 2.06444 0.00044 0.00000 0.00351 0.00338 2.06782 A27 1.77928 0.00230 0.00000 0.01365 0.01377 1.79305 A28 1.68427 -0.00049 0.00000 -0.00537 -0.00549 1.67878 A29 1.73554 0.00033 0.00000 0.00951 0.00966 1.74520 A30 2.01238 0.00168 0.00000 0.00472 0.00462 2.01700 A31 1.88661 -0.00397 0.00000 -0.02870 -0.02881 1.85780 A32 1.94321 -0.00066 0.00000 0.00007 -0.00007 1.94314 A33 1.77875 0.00232 0.00000 0.01373 0.01385 1.79260 A34 2.06509 0.00042 0.00000 0.00341 0.00329 2.06838 A35 2.19008 0.00090 0.00000 0.00384 0.00387 2.19395 A36 1.84242 -0.00117 0.00000 -0.00434 -0.00443 1.83799 A37 2.24653 0.00028 0.00000 -0.00028 -0.00026 2.24627 A38 1.84197 -0.00116 0.00000 -0.00415 -0.00424 1.83773 A39 2.18971 0.00090 0.00000 0.00382 0.00385 2.19356 A40 2.24712 0.00027 0.00000 -0.00045 -0.00043 2.24670 A41 2.09394 -0.00197 0.00000 -0.00761 -0.00762 2.08632 A42 2.08729 -0.00082 0.00000 -0.00307 -0.00307 2.08422 A43 2.10195 0.00278 0.00000 0.01068 0.01068 2.11264 A44 2.08677 -0.00130 0.00000 -0.00591 -0.00591 2.08086 A45 2.09390 0.00012 0.00000 -0.00029 -0.00029 2.09361 A46 2.10243 0.00118 0.00000 0.00623 0.00623 2.10865 A47 2.10011 -0.00014 0.00000 -0.00011 -0.00011 2.10000 A48 2.08561 -0.00003 0.00000 -0.00053 -0.00053 2.08508 A49 2.09747 0.00016 0.00000 0.00063 0.00063 2.09810 A50 2.09056 0.00013 0.00000 0.00139 0.00138 2.09194 A51 2.09633 -0.00007 0.00000 -0.00071 -0.00071 2.09562 A52 2.09629 -0.00006 0.00000 -0.00068 -0.00067 2.09562 A53 2.09976 -0.00008 0.00000 0.00020 0.00019 2.09995 A54 2.09770 0.00014 0.00000 0.00050 0.00050 2.09821 A55 2.08573 -0.00006 0.00000 -0.00070 -0.00070 2.08502 A56 2.08720 -0.00139 0.00000 -0.00626 -0.00626 2.08094 A57 2.09331 0.00020 0.00000 0.00011 0.00011 2.09342 A58 2.10260 0.00119 0.00000 0.00617 0.00617 2.10877 D1 -3.12573 0.00014 0.00000 0.02436 0.02451 -3.10122 D2 0.01408 -0.00041 0.00000 -0.02184 -0.02172 -0.00765 D3 -1.18431 0.00055 0.00000 0.01242 0.01258 -1.17173 D4 1.95549 0.00001 0.00000 -0.03378 -0.03365 1.92184 D5 1.00284 0.00017 0.00000 0.00984 0.00985 1.01268 D6 -2.14054 -0.00038 0.00000 -0.03635 -0.03639 -2.17693 D7 -0.00110 -0.00002 0.00000 -0.00134 -0.00135 -0.00244 D8 -2.10557 -0.00184 0.00000 -0.02228 -0.02236 -2.12792 D9 2.12472 -0.00297 0.00000 -0.03481 -0.03492 2.08980 D10 -2.12769 0.00295 0.00000 0.03252 0.03262 -2.09507 D11 2.05103 0.00113 0.00000 0.01158 0.01160 2.06263 D12 -0.00187 -0.00000 0.00000 -0.00096 -0.00096 -0.00282 D13 2.10180 0.00182 0.00000 0.01994 0.02001 2.12181 D14 -0.00267 0.00000 0.00000 -0.00100 -0.00100 -0.00368 D15 -2.05557 -0.00113 0.00000 -0.01353 -0.01356 -2.06913 D16 -2.62135 0.00004 0.00000 0.01267 0.01262 -2.60873 D17 1.58287 -0.00015 0.00000 0.00442 0.00436 1.58723 D18 -0.77248 0.00163 0.00000 0.02360 0.02346 -0.74902 D19 -0.63630 0.00054 0.00000 0.00357 0.00361 -0.63269 D20 -2.71527 0.00035 0.00000 -0.00467 -0.00465 -2.71992 D21 1.21257 0.00213 0.00000 0.01451 0.01445 1.22702 D22 1.47478 0.00009 0.00000 0.01268 0.01273 1.48751 D23 -0.60419 -0.00010 0.00000 0.00444 0.00447 -0.59972 D24 -2.95954 0.00168 0.00000 0.02362 0.02356 -2.93597 D25 -0.02328 0.00069 0.00000 0.03939 0.03941 0.01614 D26 -3.12513 0.00076 0.00000 0.04690 0.04685 -3.07829 D27 3.11657 0.00016 0.00000 -0.00576 -0.00555 3.11103 D28 0.01471 0.00023 0.00000 0.00176 0.00189 0.01660 D29 -3.11615 -0.00014 0.00000 0.00583 0.00562 -3.11053 D30 0.02255 -0.00070 0.00000 -0.04028 -0.04030 -0.01775 D31 -0.01417 -0.00022 0.00000 -0.00169 -0.00183 -0.01600 D32 3.12453 -0.00078 0.00000 -0.04780 -0.04774 3.07679 D33 0.85260 -0.00001 0.00000 -0.00518 -0.00512 0.84748 D34 -2.28865 -0.00008 0.00000 -0.00817 -0.00809 -2.29675 D35 -2.24508 -0.00001 0.00000 0.00284 0.00276 -2.24232 D36 0.89685 -0.00007 0.00000 -0.00015 -0.00021 0.89664 D37 -0.01224 0.00043 0.00000 0.02407 0.02395 0.01170 D38 2.14219 0.00041 0.00000 0.03841 0.03843 2.18062 D39 -1.95440 0.00006 0.00000 0.03625 0.03612 -1.91827 D40 3.12639 -0.00014 0.00000 -0.02314 -0.02330 3.10309 D41 -1.00236 -0.00016 0.00000 -0.00881 -0.00882 -1.01118 D42 1.18424 -0.00051 0.00000 -0.01096 -0.01112 1.17311 D43 2.71797 -0.00035 0.00000 0.00606 0.00603 2.72400 D44 0.63930 -0.00054 0.00000 -0.00193 -0.00197 0.63733 D45 -1.20997 -0.00211 0.00000 -0.01282 -0.01277 -1.22274 D46 -1.57974 0.00016 0.00000 -0.00295 -0.00289 -1.58263 D47 2.62478 -0.00003 0.00000 -0.01094 -0.01089 2.61389 D48 0.77550 -0.00161 0.00000 -0.02184 -0.02169 0.75382 D49 0.60795 0.00011 0.00000 -0.00279 -0.00282 0.60513 D50 -1.47072 -0.00008 0.00000 -0.01078 -0.01082 -1.48154 D51 2.96319 -0.00165 0.00000 -0.02167 -0.02162 2.94157 D52 -1.07092 0.00225 0.00000 0.01239 0.01239 -1.05854 D53 3.08281 0.00041 0.00000 0.00195 0.00196 3.08477 D54 0.86523 -0.00125 0.00000 -0.01121 -0.01121 0.85402 D55 1.26515 0.00077 0.00000 0.01196 0.01181 1.27697 D56 -1.78318 0.00070 0.00000 0.02036 0.02026 -1.76292 D57 -2.68967 -0.00051 0.00000 -0.00773 -0.00777 -2.69744 D58 0.54518 -0.00058 0.00000 0.00067 0.00068 0.54585 D59 -0.55294 0.00069 0.00000 0.00500 0.00501 -0.54793 D60 2.68191 0.00062 0.00000 0.01339 0.01346 2.69537 D61 1.06982 -0.00225 0.00000 -0.01305 -0.01305 1.05677 D62 -3.08390 -0.00040 0.00000 -0.00218 -0.00219 -3.08609 D63 -0.86589 0.00124 0.00000 0.01090 0.01090 -0.85498 D64 1.78764 -0.00069 0.00000 -0.02012 -0.02001 1.76763 D65 -1.26306 -0.00076 0.00000 -0.01153 -0.01137 -1.27443 D66 -2.67695 -0.00061 0.00000 -0.01297 -0.01304 -2.68999 D67 0.55554 -0.00069 0.00000 -0.00439 -0.00440 0.55113 D68 -0.54027 0.00059 0.00000 -0.00027 -0.00028 -0.54055 D69 2.69221 0.00051 0.00000 0.00832 0.00836 2.70058 D70 -0.00146 0.00000 0.00000 -0.00034 -0.00034 -0.00180 D71 3.04272 0.00012 0.00000 -0.00881 -0.00884 3.03389 D72 -3.04818 -0.00012 0.00000 0.00834 0.00837 -3.03981 D73 -0.00400 -0.00000 0.00000 -0.00013 -0.00013 -0.00413 D74 -3.13805 -0.00003 0.00000 -0.00143 -0.00143 -3.13949 D75 -0.01084 0.00004 0.00000 0.00135 0.00134 -0.00950 D76 0.00320 0.00004 0.00000 0.00158 0.00158 0.00478 D77 3.13041 0.00011 0.00000 0.00436 0.00436 3.13476 D78 -3.13886 0.00007 0.00000 0.00293 0.00293 -3.13592 D79 -0.00988 0.00012 0.00000 0.00499 0.00499 -0.00489 D80 0.00308 0.00000 0.00000 -0.00007 -0.00008 0.00300 D81 3.13205 0.00006 0.00000 0.00199 0.00198 3.13403 D82 -0.00641 -0.00004 0.00000 -0.00173 -0.00172 -0.00814 D83 3.13614 0.00001 0.00000 0.00042 0.00042 3.13656 D84 -3.13355 -0.00011 0.00000 -0.00446 -0.00447 -3.13802 D85 0.00900 -0.00005 0.00000 -0.00232 -0.00232 0.00668 D86 0.00334 0.00001 0.00000 0.00039 0.00039 0.00373 D87 -3.13893 0.00002 0.00000 0.00087 0.00087 -3.13805 D88 -3.13922 -0.00004 0.00000 -0.00177 -0.00177 -3.14099 D89 0.00170 -0.00003 0.00000 -0.00129 -0.00129 0.00041 D90 0.00301 0.00003 0.00000 0.00116 0.00117 0.00417 D91 -3.14042 -0.00001 0.00000 -0.00058 -0.00058 -3.14100 D92 -3.13791 0.00002 0.00000 0.00068 0.00068 -3.13723 D93 0.00185 -0.00002 0.00000 -0.00106 -0.00106 0.00078 D94 -0.00619 -0.00003 0.00000 -0.00130 -0.00129 -0.00748 D95 -3.13509 -0.00008 0.00000 -0.00332 -0.00332 -3.13842 D96 3.13723 0.00001 0.00000 0.00044 0.00044 3.13767 D97 0.00832 -0.00004 0.00000 -0.00159 -0.00159 0.00673 Item Value Threshold Converged? Maximum Force 0.012440 0.000450 NO RMS Force 0.002253 0.000300 NO Maximum Displacement 0.384416 0.001800 NO RMS Displacement 0.075526 0.001200 NO Predicted change in Energy=-1.575119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009163 -0.020299 -0.026527 2 6 0 0.011264 -0.049557 1.482738 3 8 0 0.977120 -0.033611 2.215140 4 7 0 -1.327702 -0.035375 1.911791 5 6 0 -2.251227 -0.020181 0.851387 6 8 0 -3.455916 0.024441 0.978546 7 6 0 -1.467412 0.001184 -0.438222 8 1 0 -1.767931 -0.826753 -1.081269 9 6 0 -1.543648 1.350940 -1.227730 10 1 0 -2.346565 1.423476 -1.956202 11 8 0 -0.255447 1.336924 -1.868195 12 6 0 0.519788 1.319548 -0.656757 13 1 0 1.584732 1.362333 -0.868286 14 6 0 -0.101739 2.438043 0.152463 15 1 0 0.396466 3.012594 0.923206 16 6 0 -1.395453 2.456768 -0.204119 17 1 0 -2.203394 3.047460 0.208859 18 6 0 -1.711325 0.019681 3.279909 19 6 0 -1.125498 0.966392 4.121035 20 6 0 -1.504575 1.012931 5.461761 21 6 0 -2.466703 0.128184 5.953515 22 6 0 -3.048982 -0.810927 5.099357 23 6 0 -2.670838 -0.872854 3.759064 24 1 0 -3.119753 -1.596853 3.087890 25 1 0 -3.797621 -1.500893 5.475201 26 1 0 -2.761182 0.170172 6.997281 27 1 0 -1.047988 1.744612 6.120564 28 1 0 -0.376802 1.647402 3.731393 29 1 0 0.576667 -0.862338 -0.424024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509550 0.000000 3 O 2.441759 1.212247 0.000000 4 N 2.354679 1.406100 2.324700 0.000000 5 C 2.424891 2.349113 3.504601 1.406267 0.000000 6 O 3.608178 3.504429 4.602645 2.324611 1.212203 7 C 1.533045 2.424695 3.607946 2.354446 1.509276 8 H 2.218313 3.216162 4.362418 3.127057 2.149253 9 C 2.394662 3.424293 4.486045 3.438763 2.589086 10 H 3.370102 4.422160 5.529021 4.257663 3.158447 11 O 2.303001 3.636237 4.480090 4.161877 3.636068 12 C 1.566243 2.590461 3.207489 3.441871 3.427520 13 H 2.258904 3.161732 3.438803 4.262005 4.425291 14 C 2.467344 2.823218 3.395238 3.273533 3.339410 15 H 3.201630 3.136595 3.359407 3.638705 4.026557 16 C 2.853129 3.332568 4.205223 3.269930 2.825193 17 H 3.789718 4.014847 4.861464 3.629144 3.134574 18 C 3.727492 2.490367 2.892111 1.421951 2.488133 19 C 4.411721 3.047128 3.008894 2.434170 3.595997 20 C 5.786214 4.388539 4.218366 3.705741 4.783342 21 C 6.474015 5.114661 5.085425 4.202334 5.108832 22 C 6.020966 4.798408 5.013226 3.704709 4.393967 23 C 4.715925 3.612914 4.049151 2.432653 3.059038 24 H 4.687774 3.843683 4.470994 2.651955 2.870919 25 H 6.852209 5.705588 5.964819 4.576694 5.095439 26 H 7.552812 6.176157 6.073327 5.287658 6.169952 27 H 6.482223 5.084337 4.745048 4.578250 5.685641 28 H 4.129426 2.843715 2.637790 2.654601 3.819521 29 H 1.090456 2.148496 2.795056 3.125143 3.214480 6 7 8 9 10 6 O 0.000000 7 C 2.441704 0.000000 8 H 2.795829 1.090551 0.000000 9 C 3.206871 1.565559 2.194106 0.000000 10 H 3.435215 2.258338 2.482712 1.086559 0.000000 11 O 4.479904 2.301713 2.754697 1.438698 2.094758 12 C 4.489737 2.394745 3.165514 2.141206 3.148863 13 H 5.532529 3.369460 4.009714 3.148983 4.079510 14 C 4.214071 2.855216 3.867452 2.272846 3.242694 15 H 4.875753 3.794221 4.841809 3.339410 4.282582 16 C 3.400062 2.467767 3.419012 1.514132 2.245463 17 H 3.361529 3.200029 4.106530 2.318886 2.710224 18 C 2.887887 3.726169 4.442919 4.703102 5.458116 19 C 4.024097 4.672831 5.540041 5.378848 6.215524 20 C 4.988393 5.986219 6.801840 6.698139 7.476876 21 C 5.073424 6.470627 7.133609 7.342850 8.015974 22 C 4.224278 5.815984 6.312011 6.853592 7.434168 23 C 3.025354 4.453020 4.924041 5.575296 6.167864 24 H 2.681591 4.209206 4.449984 5.458769 5.929845 25 H 4.760600 6.531055 6.896477 7.625131 8.116849 26 H 6.060451 7.549113 8.200206 8.398059 9.050278 27 H 5.932744 6.799495 7.680927 7.375505 8.186793 28 H 4.437692 4.613584 5.587343 5.103168 6.023193 29 H 4.360654 2.219038 2.435236 3.168639 4.014698 11 12 13 14 15 11 O 0.000000 12 C 1.438358 0.000000 13 H 2.094451 1.086591 0.000000 14 C 2.306328 1.513990 2.245722 0.000000 15 H 3.320358 2.319029 2.710126 1.082756 0.000000 16 C 2.307122 2.272949 3.243518 1.342087 2.188784 17 H 3.321834 3.339265 4.283666 2.188954 2.696437 18 C 5.509780 4.707957 5.465732 4.268507 4.353660 19 C 6.063427 5.065470 5.691699 4.354698 4.090162 20 C 7.442684 6.452002 7.052333 5.673406 5.311412 21 C 8.217655 7.350795 8.029584 6.676879 6.466960 22 C 7.807937 7.099852 7.861751 6.611642 6.628021 23 C 6.510243 5.872495 6.672204 5.529003 5.705011 24 H 6.432267 5.981140 6.822044 5.831425 6.188429 25 H 8.632824 8.012229 8.798159 7.583290 7.660456 26 H 9.286370 8.406553 9.065062 7.685532 7.412455 27 H 8.038321 6.969267 7.478060 6.082307 5.541368 28 H 5.609502 4.490794 5.008586 3.675529 3.216770 29 H 2.759492 2.195000 2.482484 3.418346 4.106410 16 17 18 19 20 16 C 0.000000 17 H 1.082699 0.000000 18 C 4.263522 4.340613 0.000000 19 C 4.582690 4.560463 1.395331 0.000000 20 C 5.847972 5.676322 2.406194 1.394063 0.000000 21 C 6.669808 6.449231 2.780385 2.420622 1.396527 22 C 6.445064 6.286425 2.406165 2.795670 2.417227 23 C 5.331023 5.309550 1.395305 2.429388 2.795628 24 H 5.499306 5.540593 2.152609 3.408030 3.880082 25 H 7.327221 7.138868 3.388818 3.880915 3.402580 26 H 7.678144 7.394091 3.865709 3.403266 2.155719 27 H 6.374128 6.162843 3.388912 2.147033 1.085288 28 H 4.144995 4.207713 2.152734 1.084500 2.160694 29 H 3.867050 4.838988 4.442069 5.186442 6.518486 21 22 23 24 25 21 C 0.000000 22 C 1.396626 0.000000 23 C 2.420613 1.393992 0.000000 24 H 3.407937 2.160715 1.084515 0.000000 25 H 2.157318 1.085252 2.146904 2.483539 0.000000 26 H 1.085324 2.155806 3.403251 4.305147 2.486643 27 H 2.157196 3.402590 3.880909 4.965351 4.302357 28 H 3.407864 3.880110 3.408087 4.296867 4.965342 29 H 7.135562 6.607247 5.295717 5.151365 7.371770 26 27 28 29 26 H 0.000000 27 H 2.486468 0.000000 28 H 4.305055 2.483561 0.000000 29 H 8.202626 7.229614 4.947261 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 1.847342 -0.397509 -1.115266 2 6 0 0.424220 -0.888279 -1.002969 3 8 0 0.007448 -1.995639 -1.266784 4 7 0 -0.347571 0.158956 -0.469344 5 6 0 0.395344 1.327126 -0.222275 6 8 0 -0.049456 2.344835 0.263376 7 6 0 1.828637 1.047502 -0.603582 8 1 0 2.182715 1.785311 -1.324392 9 6 0 2.820762 0.955645 0.603988 10 1 0 3.296867 1.888952 0.891862 11 8 0 3.777101 0.023358 0.069096 12 6 0 2.850712 -1.061821 -0.112741 13 1 0 3.353576 -1.954375 -0.474895 14 6 0 2.143112 -1.123255 1.224306 15 1 0 1.672949 -2.000464 1.650698 16 6 0 2.122826 0.141472 1.672915 17 1 0 1.629517 0.541263 2.549870 18 6 0 -1.728177 0.032244 -0.153408 19 6 0 -2.165253 -1.062163 0.593710 20 6 0 -3.520580 -1.181235 0.897558 21 6 0 -4.427585 -0.210589 0.466889 22 6 0 -3.975753 0.882591 -0.275654 23 6 0 -2.624188 1.007143 -0.593420 24 1 0 -2.263954 1.854110 -1.167049 25 1 0 -4.675427 1.640578 -0.612821 26 1 0 -5.481382 -0.305647 0.708557 27 1 0 -3.865517 -2.033350 1.474420 28 1 0 -1.454403 -1.812860 0.921256 29 1 0 2.208803 -0.509874 -2.137916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0511594 0.3083097 0.2812172 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 1311.3520895748 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= 551 1.00D-06 EigRej= 8.10D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306969.kestrel.chem.wisc.edu/Gau-113656.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999983 -0.002746 0.005134 0.000713 Ang= -0.67 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) = -815.802759775 A.U. after 14 cycles NFock= 14 Conv=0.59D-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: 19 551 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 0.18591419D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20292490405 words. Actual scratch disk usage= 16064695461 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 = 0.1307717906D+00 E2= -0.3825682184D+00 alpha-beta T2 = 0.6665765562D+00 E2= -0.2066167946D+01 beta-beta T2 = 0.1307717906D+00 E2= -0.3825682184D+00 ANorm= 0.1388567657D+01 E2 = -0.2831304383D+01 EUMP2 = -0.81863406415752D+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=2.71D-03 Max=7.09D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.76D-04 Max=1.71D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.20D-04 Max=7.45D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.32D-04 Max=2.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.53D-05 Max=9.86D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.93D-05 Max=5.86D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.06D-06 Max=3.23D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.52D-06 Max=1.12D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=9.98D-07 Max=5.78D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.03D-07 Max=1.85D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.32D-07 Max=3.98D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.58D-08 Max=8.15D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.36D-08 Max=2.35D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.49D-09 Max=9.77D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.81D-09 Max=3.91D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.05D-10 Max=1.47D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=2.01D-10 Max=5.34D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.54D-11 Max=2.10D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.08D-11 Max=9.50D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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 -0.000011382 -0.003640908 -0.000527268 2 6 -0.003157039 0.004151497 -0.002668219 3 8 0.001886672 -0.001330564 0.001624634 4 7 -0.000284789 -0.002418099 0.001326581 5 6 0.004195360 0.004072506 -0.000564003 6 8 -0.002488751 -0.001196252 0.000486586 7 6 0.000204859 -0.003682333 -0.000367406 8 1 0.000542615 -0.000213709 -0.000036274 9 6 -0.000775288 0.000513773 0.001707934 10 1 0.000145461 0.000151458 -0.000096192 11 8 0.000119491 0.001407577 -0.000218458 12 6 -0.000154120 0.000432191 0.001869992 13 1 -0.000071028 0.000146307 -0.000177783 14 6 0.001640003 0.000880963 -0.000910789 15 1 -0.000401406 -0.000063830 0.000116890 16 6 -0.000990623 0.000990461 -0.001613271 17 1 0.000255241 -0.000132313 0.000395818 18 6 -0.000067716 -0.000208277 -0.000743050 19 6 0.000122323 0.000340825 0.000413516 20 6 -0.000192110 -0.000051746 -0.000052815 21 6 0.000060336 -0.000068885 -0.000371524 22 6 0.000138545 0.000218459 0.000104722 23 6 -0.000299172 -0.000003862 0.000448262 24 1 0.000308222 0.000187900 0.000039553 25 1 0.000023597 0.000099210 0.000125587 26 1 0.000041435 -0.000015586 -0.000087448 27 1 -0.000085490 -0.000084784 0.000105215 28 1 -0.000226226 -0.000249220 -0.000044911 29 1 -0.000479019 -0.000232758 -0.000285879 ------------------------------------------------------------------- Cartesian Forces: Max 0.004195360 RMS 0.001273122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002480176 RMS 0.000476094 Search for a local minimum. Step number 2 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-03 DEPred=-1.58D-03 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 5.0454D-01 5.5031D-01 Trust test= 9.19D-01 RLast= 1.83D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00507 0.00943 0.00977 0.01171 0.01268 Eigenvalues --- 0.01288 0.01516 0.01656 0.01917 0.02045 Eigenvalues --- 0.02195 0.02208 0.02209 0.02211 0.02216 Eigenvalues --- 0.02217 0.02220 0.02221 0.02945 0.03153 Eigenvalues --- 0.04269 0.04437 0.04655 0.05062 0.05334 Eigenvalues --- 0.05779 0.06785 0.07215 0.07435 0.07669 Eigenvalues --- 0.11164 0.13374 0.13799 0.15695 0.15852 Eigenvalues --- 0.15979 0.15999 0.16000 0.16000 0.16006 Eigenvalues --- 0.16236 0.20990 0.21837 0.22000 0.22004 Eigenvalues --- 0.23503 0.24664 0.24928 0.24966 0.24983 Eigenvalues --- 0.25008 0.27045 0.27336 0.29636 0.29732 Eigenvalues --- 0.30666 0.33371 0.34127 0.34899 0.34916 Eigenvalues --- 0.35415 0.35420 0.35605 0.35611 0.35615 Eigenvalues --- 0.35862 0.35931 0.35981 0.36035 0.40013 Eigenvalues --- 0.40724 0.42841 0.42870 0.43273 0.46992 Eigenvalues --- 0.47076 0.47230 0.47376 0.51829 0.97906 Eigenvalues --- 1.01967 RFO step: Lambda=-5.05782308D-04 EMin= 5.06798324D-03 Quartic linear search produced a step of -0.06321. Iteration 1 RMS(Cart)= 0.00826685 RMS(Int)= 0.00019714 Iteration 2 RMS(Cart)= 0.00023545 RMS(Int)= 0.00013654 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85264 -0.00012 0.00060 -0.00238 -0.00177 2.85087 R2 2.89704 -0.00114 0.00033 -0.00474 -0.00440 2.89263 R3 2.95977 0.00164 0.00150 0.00021 0.00171 2.96149 R4 2.06066 0.00003 -0.00016 0.00072 0.00056 2.06122 R5 2.29082 0.00247 -0.00077 0.00522 0.00445 2.29527 R6 2.65714 -0.00025 0.00019 -0.00184 -0.00163 2.65551 R7 2.65746 -0.00043 0.00019 -0.00224 -0.00205 2.65541 R8 2.68710 -0.00001 0.00113 -0.00435 -0.00323 2.68387 R9 2.29073 0.00248 -0.00077 0.00523 0.00446 2.29519 R10 2.85212 -0.00018 0.00058 -0.00256 -0.00199 2.85012 R11 2.06084 0.00003 -0.00016 0.00070 0.00054 2.06139 R12 2.95848 0.00164 0.00148 0.00003 0.00151 2.95999 R13 2.05330 -0.00003 -0.00021 0.00072 0.00051 2.05381 R14 2.71875 0.00023 -0.00008 0.00105 0.00094 2.71969 R15 2.86130 -0.00009 0.00062 -0.00251 -0.00188 2.85942 R16 2.71810 0.00018 -0.00008 0.00091 0.00080 2.71891 R17 2.05336 -0.00003 -0.00021 0.00073 0.00052 2.05388 R18 2.86103 -0.00007 0.00064 -0.00258 -0.00194 2.85909 R19 2.04611 -0.00013 -0.00031 0.00086 0.00055 2.04666 R20 2.53618 0.00083 -0.00134 0.00672 0.00539 2.54157 R21 2.04600 -0.00011 -0.00031 0.00091 0.00060 2.04660 R22 2.63679 0.00024 -0.00039 0.00203 0.00164 2.63844 R23 2.63674 0.00004 -0.00037 0.00155 0.00118 2.63793 R24 2.63440 -0.00011 -0.00054 0.00189 0.00134 2.63574 R25 2.04941 -0.00030 -0.00043 0.00088 0.00045 2.04986 R26 2.63905 -0.00040 -0.00068 0.00177 0.00109 2.64014 R27 2.05090 -0.00003 -0.00025 0.00088 0.00063 2.05153 R28 2.63924 -0.00047 -0.00068 0.00162 0.00094 2.64018 R29 2.05096 -0.00010 -0.00024 0.00069 0.00044 2.05141 R30 2.63426 -0.00006 -0.00056 0.00204 0.00148 2.63575 R31 2.05083 -0.00004 -0.00025 0.00087 0.00062 2.05145 R32 2.04944 -0.00028 -0.00040 0.00080 0.00041 2.04984 A1 1.84430 -0.00016 -0.00020 -0.00041 -0.00056 1.84374 A2 2.00252 -0.00069 0.00204 -0.01494 -0.01295 1.98957 A3 1.92705 0.00046 -0.00084 0.00827 0.00743 1.93448 A4 1.76600 0.00014 -0.00008 0.00062 0.00052 1.76652 A5 1.99785 -0.00026 -0.00025 -0.00244 -0.00271 1.99513 A6 1.92221 0.00041 -0.00053 0.00719 0.00670 1.92891 A7 2.22045 -0.00009 -0.00041 0.00203 0.00073 2.22118 A8 1.87922 0.00063 0.00048 0.00197 0.00191 1.88113 A9 2.18245 -0.00050 0.00000 -0.00094 -0.00183 2.18062 A10 1.97728 -0.00100 -0.00056 -0.00277 -0.00316 1.97413 A11 2.15421 0.00075 0.00033 0.00174 0.00188 2.15609 A12 2.15067 0.00024 0.00025 0.00011 0.00018 2.15084 A13 2.18212 -0.00062 0.00000 -0.00134 -0.00211 2.18000 A14 1.87906 0.00068 0.00049 0.00196 0.00197 1.88103 A15 2.22084 -0.00003 -0.00042 0.00237 0.00117 2.22202 A16 1.84475 -0.00014 -0.00021 -0.00010 -0.00027 1.84448 A17 1.99668 -0.00025 -0.00025 -0.00222 -0.00250 1.99418 A18 1.76645 0.00014 -0.00005 0.00036 0.00030 1.76676 A19 1.92834 0.00046 -0.00082 0.00826 0.00744 1.93579 A20 2.00184 -0.00071 0.00201 -0.01498 -0.01302 1.98882 A21 1.92172 0.00041 -0.00054 0.00701 0.00649 1.92821 A22 2.01711 -0.00012 -0.00028 0.00087 0.00059 2.01770 A23 1.74416 -0.00025 -0.00059 0.00386 0.00327 1.74743 A24 1.85873 0.00122 0.00179 0.00185 0.00365 1.86238 A25 1.94319 0.00013 0.00000 -0.00241 -0.00242 1.94077 A26 2.06782 -0.00051 -0.00021 -0.00134 -0.00154 2.06628 A27 1.79305 -0.00048 -0.00087 -0.00235 -0.00323 1.78982 A28 1.67878 0.00000 0.00035 -0.00182 -0.00148 1.67730 A29 1.74520 -0.00023 -0.00061 0.00435 0.00375 1.74895 A30 2.01700 -0.00011 -0.00029 0.00112 0.00082 2.01782 A31 1.85780 0.00121 0.00182 0.00168 0.00351 1.86131 A32 1.94314 0.00012 0.00000 -0.00254 -0.00255 1.94060 A33 1.79260 -0.00051 -0.00088 -0.00294 -0.00383 1.78877 A34 2.06838 -0.00050 -0.00021 -0.00122 -0.00143 2.06696 A35 2.19395 0.00036 -0.00024 0.00255 0.00228 2.19623 A36 1.83799 -0.00006 0.00028 -0.00124 -0.00097 1.83701 A37 2.24627 -0.00034 0.00002 -0.00252 -0.00252 2.24375 A38 1.83773 -0.00012 0.00027 -0.00138 -0.00112 1.83661 A39 2.19356 0.00040 -0.00024 0.00275 0.00248 2.19604 A40 2.24670 -0.00032 0.00003 -0.00252 -0.00252 2.24418 A41 2.08632 -0.00016 0.00048 -0.00256 -0.00209 2.08424 A42 2.08422 0.00050 0.00019 0.00105 0.00124 2.08546 A43 2.11264 -0.00034 -0.00068 0.00150 0.00083 2.11346 A44 2.08086 0.00010 0.00037 -0.00092 -0.00055 2.08031 A45 2.09361 -0.00022 0.00002 -0.00131 -0.00130 2.09231 A46 2.10865 0.00012 -0.00039 0.00226 0.00187 2.11052 A47 2.10000 -0.00002 0.00001 -0.00021 -0.00020 2.09979 A48 2.08508 0.00017 0.00003 0.00090 0.00094 2.08602 A49 2.09810 -0.00015 -0.00004 -0.00069 -0.00073 2.09737 A50 2.09194 0.00014 -0.00009 0.00070 0.00061 2.09255 A51 2.09562 -0.00007 0.00004 -0.00036 -0.00031 2.09531 A52 2.09562 -0.00007 0.00004 -0.00034 -0.00030 2.09532 A53 2.09995 0.00002 -0.00001 -0.00003 -0.00004 2.09991 A54 2.09821 -0.00017 -0.00003 -0.00077 -0.00080 2.09740 A55 2.08502 0.00015 0.00004 0.00080 0.00085 2.08587 A56 2.08094 0.00010 0.00040 -0.00104 -0.00064 2.08030 A57 2.09342 -0.00026 -0.00001 -0.00146 -0.00147 2.09195 A58 2.10877 0.00016 -0.00039 0.00252 0.00212 2.11090 D1 -3.10122 -0.00052 -0.00155 -0.04669 -0.04827 3.13370 D2 -0.00765 0.00034 0.00137 0.02194 0.02332 0.01567 D3 -1.17173 -0.00078 -0.00080 -0.05325 -0.05403 -1.22576 D4 1.92184 0.00008 0.00213 0.01538 0.01756 1.93940 D5 1.01268 -0.00038 -0.00062 -0.04836 -0.04902 0.96366 D6 -2.17693 0.00048 0.00230 0.02026 0.02257 -2.15436 D7 -0.00244 -0.00000 0.00009 -0.00162 -0.00154 -0.00398 D8 -2.12792 -0.00033 0.00141 -0.01058 -0.00917 -2.13710 D9 2.08980 -0.00078 0.00221 -0.01813 -0.01594 2.07386 D10 -2.09507 0.00076 -0.00206 0.01484 0.01279 -2.08228 D11 2.06263 0.00044 -0.00073 0.00588 0.00516 2.06779 D12 -0.00282 -0.00002 0.00006 -0.00167 -0.00161 -0.00443 D13 2.12181 0.00031 -0.00126 0.00700 0.00575 2.12755 D14 -0.00368 -0.00002 0.00006 -0.00196 -0.00189 -0.00556 D15 -2.06913 -0.00047 0.00086 -0.00950 -0.00865 -2.07779 D16 -2.60873 0.00034 -0.00080 0.00927 0.00840 -2.60033 D17 1.58723 0.00039 -0.00028 0.00897 0.00863 1.59586 D18 -0.74902 0.00004 -0.00148 0.00813 0.00659 -0.74243 D19 -0.63269 -0.00005 -0.00023 0.00298 0.00276 -0.62992 D20 -2.71992 0.00000 0.00029 0.00268 0.00300 -2.71692 D21 1.22702 -0.00035 -0.00091 0.00184 0.00095 1.22797 D22 1.48751 -0.00009 -0.00080 0.00378 0.00297 1.49049 D23 -0.59972 -0.00003 -0.00028 0.00349 0.00321 -0.59651 D24 -2.93597 -0.00039 -0.00149 0.00264 0.00116 -2.93481 D25 0.01614 -0.00060 -0.00249 -0.03662 -0.03905 -0.02291 D26 -3.07829 -0.00025 -0.00296 -0.01527 -0.01818 -3.09646 D27 3.11103 0.00025 0.00035 0.03023 0.03054 3.14156 D28 0.01660 0.00060 -0.00012 0.05157 0.05141 0.06801 D29 -3.11053 -0.00022 -0.00036 -0.02701 -0.02731 -3.13785 D30 -0.01775 0.00060 0.00255 0.03554 0.03803 0.02028 D31 -0.01600 -0.00056 0.00012 -0.04825 -0.04806 -0.06406 D32 3.07679 0.00026 0.00302 0.01430 0.01728 3.09407 D33 0.84748 -0.00006 0.00032 -0.00302 -0.00271 0.84477 D34 -2.29675 -0.00016 0.00051 -0.00837 -0.00787 -2.30461 D35 -2.24232 0.00035 -0.00017 0.02049 0.02033 -2.22199 D36 0.89664 0.00026 0.00001 0.01514 0.01517 0.91181 D37 0.01170 -0.00033 -0.00151 -0.01923 -0.02075 -0.00905 D38 2.18062 -0.00045 -0.00243 -0.01710 -0.01954 2.16108 D39 -1.91827 -0.00009 -0.00228 -0.01252 -0.01486 -1.93314 D40 3.10309 0.00049 0.00147 0.04498 0.04651 -3.13359 D41 -1.01118 0.00037 0.00056 0.04711 0.04772 -0.96346 D42 1.17311 0.00074 0.00070 0.05169 0.05240 1.22551 D43 2.72400 0.00001 -0.00038 -0.00014 -0.00053 2.72347 D44 0.63733 0.00006 0.00012 -0.00015 -0.00003 0.63731 D45 -1.22274 0.00034 0.00081 0.00049 0.00127 -1.22146 D46 -1.58263 -0.00036 0.00018 -0.00623 -0.00599 -1.58862 D47 2.61389 -0.00030 0.00069 -0.00624 -0.00549 2.60840 D48 0.75382 -0.00003 0.00137 -0.00561 -0.00419 0.74963 D49 0.60513 0.00004 0.00018 -0.00095 -0.00078 0.60435 D50 -1.48154 0.00009 0.00068 -0.00096 -0.00027 -1.48181 D51 2.94157 0.00037 0.00137 -0.00033 0.00103 2.94260 D52 -1.05854 -0.00009 -0.00078 0.00518 0.00441 -1.05413 D53 3.08477 0.00013 -0.00012 0.00305 0.00295 3.08772 D54 0.85402 0.00100 0.00071 0.00768 0.00839 0.86241 D55 1.27697 -0.00056 -0.00075 0.00070 -0.00002 1.27695 D56 -1.76292 -0.00017 -0.00128 0.01212 0.01086 -1.75206 D57 -2.69744 0.00003 0.00049 0.00261 0.00312 -2.69433 D58 0.54585 0.00042 -0.00004 0.01403 0.01400 0.55985 D59 -0.54793 -0.00049 -0.00032 -0.00321 -0.00352 -0.55145 D60 2.69537 -0.00010 -0.00085 0.00821 0.00736 2.70273 D61 1.05677 0.00009 0.00082 -0.00630 -0.00548 1.05129 D62 -3.08609 -0.00011 0.00014 -0.00365 -0.00353 -3.08962 D63 -0.85498 -0.00099 -0.00069 -0.00860 -0.00930 -0.86428 D64 1.76763 0.00021 0.00126 -0.01014 -0.00891 1.75873 D65 -1.27443 0.00060 0.00072 0.00209 0.00277 -1.27166 D66 -2.68999 0.00015 0.00082 -0.00596 -0.00514 -2.69513 D67 0.55113 0.00054 0.00028 0.00627 0.00654 0.55767 D68 -0.54055 -0.00041 0.00002 -0.01235 -0.01235 -0.55289 D69 2.70058 -0.00002 -0.00053 -0.00012 -0.00067 2.69991 D70 -0.00180 -0.00002 0.00002 -0.00179 -0.00177 -0.00356 D71 3.03389 -0.00037 0.00056 -0.01326 -0.01266 3.02123 D72 -3.03981 0.00033 -0.00053 0.01054 0.00997 -3.02985 D73 -0.00413 -0.00002 0.00001 -0.00093 -0.00092 -0.00505 D74 -3.13949 -0.00010 0.00009 -0.00501 -0.00492 3.13878 D75 -0.00950 -0.00007 -0.00008 -0.00283 -0.00291 -0.01241 D76 0.00478 -0.00001 -0.00010 0.00042 0.00032 0.00510 D77 3.13476 0.00003 -0.00028 0.00261 0.00233 3.13710 D78 -3.13592 0.00009 -0.00019 0.00489 0.00471 -3.13122 D79 -0.00489 0.00012 -0.00032 0.00667 0.00636 0.00147 D80 0.00300 -0.00001 0.00000 -0.00055 -0.00055 0.00245 D81 3.13403 0.00002 -0.00013 0.00124 0.00111 3.13514 D82 -0.00814 0.00002 0.00011 0.00018 0.00029 -0.00784 D83 3.13656 0.00000 -0.00003 0.00009 0.00007 3.13663 D84 -3.13802 -0.00002 0.00028 -0.00200 -0.00172 -3.13974 D85 0.00668 -0.00003 0.00015 -0.00209 -0.00194 0.00473 D86 0.00373 -0.00002 -0.00002 -0.00065 -0.00068 0.00305 D87 -3.13805 -0.00002 -0.00006 -0.00053 -0.00059 -3.13864 D88 -3.14099 0.00000 0.00011 -0.00056 -0.00044 -3.14143 D89 0.00041 -0.00000 0.00008 -0.00044 -0.00036 0.00005 D90 0.00417 0.00000 -0.00007 0.00053 0.00045 0.00462 D91 -3.14100 0.00001 0.00004 0.00020 0.00024 -3.14077 D92 -3.13723 0.00001 -0.00004 0.00041 0.00037 -3.13686 D93 0.00078 0.00001 0.00007 0.00008 0.00015 0.00093 D94 -0.00748 0.00001 0.00008 0.00007 0.00016 -0.00733 D95 -3.13842 -0.00002 0.00021 -0.00171 -0.00150 -3.13991 D96 3.13767 0.00000 -0.00003 0.00040 0.00037 3.13804 D97 0.00673 -0.00002 0.00010 -0.00138 -0.00128 0.00545 Item Value Threshold Converged? Maximum Force 0.002480 0.000450 NO RMS Force 0.000476 0.000300 NO Maximum Displacement 0.045951 0.001800 NO RMS Displacement 0.008240 0.001200 NO Predicted change in Energy=-2.703519D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006082 -0.022143 -0.027159 2 6 0 0.009851 -0.027624 1.481442 3 8 0 0.978064 -0.053014 2.214367 4 7 0 -1.327183 -0.029272 1.913908 5 6 0 -2.249576 0.004135 0.854372 6 8 0 -3.457149 0.013013 0.984201 7 6 0 -1.468812 0.002361 -0.436028 8 1 0 -1.771211 -0.830002 -1.072939 9 6 0 -1.543783 1.352579 -1.226449 10 1 0 -2.347447 1.426731 -1.954336 11 8 0 -0.257179 1.339923 -1.871255 12 6 0 0.520286 1.315759 -0.660858 13 1 0 1.584758 1.354665 -0.876872 14 6 0 -0.092827 2.440410 0.144319 15 1 0 0.405925 3.011770 0.917481 16 6 0 -1.390483 2.461599 -0.208530 17 1 0 -2.195476 3.050905 0.212926 18 6 0 -1.709753 0.019149 3.280798 19 6 0 -1.129663 0.970593 4.122002 20 6 0 -1.511309 1.016182 5.462771 21 6 0 -2.469528 0.125879 5.953763 22 6 0 -3.046168 -0.817331 5.099481 23 6 0 -2.665869 -0.878535 3.758948 24 1 0 -3.108028 -1.605679 3.086346 25 1 0 -3.791708 -1.510772 5.476032 26 1 0 -2.765477 0.166853 6.997398 27 1 0 -1.060236 1.750805 6.122651 28 1 0 -0.385455 1.655899 3.730639 29 1 0 0.566853 -0.871394 -0.419649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508615 0.000000 3 O 2.443387 1.214603 0.000000 4 N 2.354865 1.405236 2.324866 0.000000 5 C 2.421938 2.345044 3.502929 1.405183 0.000000 6 O 3.608054 3.502711 4.603127 2.324413 1.214564 7 C 1.530715 2.421576 3.607611 2.354412 1.508220 8 H 2.214738 3.215720 4.355296 3.124033 2.153868 9 C 2.393792 3.413416 4.491616 3.437771 2.578034 10 H 3.369325 4.413227 5.534144 4.257252 3.149952 11 O 2.307644 3.630711 4.489811 4.164980 3.630843 12 C 1.567151 2.579664 3.217144 3.442625 3.418832 13 H 2.260493 3.154790 3.450419 4.264169 4.418512 14 C 2.470497 2.808848 3.413073 3.279391 3.330341 15 H 3.202632 3.116543 3.376708 3.639295 4.012672 16 C 2.855217 3.318609 4.219445 3.273100 2.811926 17 H 3.787892 3.993737 4.869439 3.624191 3.114031 18 C 3.726711 2.489359 2.892550 1.420244 2.485795 19 C 4.414859 3.044255 3.021483 2.431959 3.586872 20 C 5.789640 4.387989 4.229928 3.704229 4.775628 21 C 6.474719 5.115911 5.089300 4.201125 5.105584 22 C 6.019219 4.801364 5.010240 3.704568 4.396626 23 C 4.712467 3.615324 4.042953 2.432592 3.064143 24 H 4.679656 3.845405 4.457271 2.651618 2.882733 25 H 6.850134 5.710370 5.959382 4.577931 5.102240 26 H 7.553917 6.177867 6.077814 5.286684 6.166798 27 H 6.488493 5.084164 4.762679 4.577494 5.676279 28 H 4.134026 2.837147 2.660572 2.650880 3.804758 29 H 1.090751 2.153218 2.788706 3.121223 3.212780 6 7 8 9 10 6 O 0.000000 7 C 2.443491 0.000000 8 H 2.790140 1.090838 0.000000 9 C 3.215957 1.566357 2.199760 0.000000 10 H 3.444566 2.259666 2.490331 1.086828 0.000000 11 O 4.489335 2.305863 2.763725 1.439196 2.093719 12 C 4.497039 2.394175 3.166238 2.140475 3.147904 13 H 5.539354 3.368584 4.009207 3.148012 4.077789 14 C 4.232767 2.859059 3.872245 2.273248 3.242717 15 H 4.890842 3.795151 4.843646 3.339268 4.282609 16 C 3.418960 2.470980 3.424440 1.513138 2.243785 17 H 3.378679 3.200438 4.110339 2.319659 2.712575 18 C 2.885791 3.724665 4.436199 4.703282 5.458440 19 C 4.022431 4.672059 5.535444 5.378043 6.213932 20 C 4.985001 5.985439 6.796430 6.697753 7.475370 21 C 5.068006 6.468858 7.125721 7.342836 8.015307 22 C 4.218283 5.813932 6.302734 6.854419 7.435077 23 C 3.019968 4.450478 4.914256 5.575943 6.169057 24 H 2.676016 4.204752 4.437162 5.458787 5.931481 25 H 4.755039 6.529768 6.887298 7.627266 8.119432 26 H 6.054801 7.547464 8.192230 8.398223 9.049618 27 H 5.930327 6.800019 7.677406 7.375749 8.185332 28 H 4.435910 4.611828 5.583403 5.099652 6.018378 29 H 4.352650 2.215321 2.427971 3.170451 4.016191 11 12 13 14 15 11 O 0.000000 12 C 1.438784 0.000000 13 H 2.093263 1.086865 0.000000 14 C 2.302308 1.512964 2.244095 0.000000 15 H 3.318408 2.319631 2.712074 1.083044 0.000000 16 C 2.303735 2.273454 3.244078 1.344940 2.190358 17 H 3.320884 3.339101 4.284280 2.190558 2.695406 18 C 5.513444 4.710725 5.470249 4.279539 4.360865 19 C 6.067683 5.071216 5.701257 4.365473 4.097974 20 C 7.447523 6.458790 7.063376 5.685635 5.321450 21 C 8.221879 7.355815 8.037706 6.689947 6.477711 22 C 7.811746 7.102899 7.866374 6.624857 6.638380 23 C 6.513259 5.873772 6.674267 5.540892 5.713522 24 H 6.432862 5.978378 6.818575 5.841043 6.194569 25 H 8.637244 8.015235 8.802073 7.597415 7.671629 26 H 9.290891 8.412200 9.074115 7.699143 7.424065 27 H 8.044642 6.978776 7.493079 6.095234 5.552788 28 H 5.612265 4.496811 5.020123 3.682767 3.221572 29 H 2.770579 2.200906 2.490085 3.423635 4.110082 16 17 18 19 20 16 C 0.000000 17 H 1.083014 0.000000 18 C 4.271171 4.340428 0.000000 19 C 4.587443 4.554617 1.396200 0.000000 20 C 5.853844 5.671778 2.407169 1.394774 0.000000 21 C 6.677857 6.448883 2.780898 2.421596 1.397102 22 C 6.455049 6.290100 2.406930 2.797343 2.418582 23 C 5.340785 5.313760 1.395930 2.431257 2.797494 24 H 5.508985 5.547348 2.152452 3.409353 3.882147 25 H 7.338927 7.145428 3.390316 3.882918 3.403805 26 H 7.686472 7.394033 3.866456 3.404377 2.156241 27 H 6.379509 6.156613 3.390669 2.148522 1.085624 28 H 4.144428 4.194821 2.152922 1.084738 2.162653 29 H 3.870991 4.838909 4.435010 5.186297 6.518019 21 22 23 24 25 21 C 0.000000 22 C 1.397124 0.000000 23 C 2.421695 1.394776 0.000000 24 H 3.409994 2.162876 1.084729 0.000000 25 H 2.157548 1.085578 2.148397 2.487373 0.000000 26 H 1.085559 2.156268 3.404455 4.307614 2.486389 27 H 2.157548 3.403840 3.883114 4.967755 4.303131 28 H 3.409781 3.882009 3.409464 4.297140 4.967571 29 H 7.129835 6.596790 5.283107 5.131854 7.359681 26 27 28 29 26 H 0.000000 27 H 2.486349 0.000000 28 H 4.307375 2.487179 0.000000 29 H 8.197254 7.233605 4.951665 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 1.846021 -0.391852 -1.117650 2 6 0 0.429208 -0.892368 -0.983326 3 8 0 0.004868 -1.989264 -1.286667 4 7 0 -0.348860 0.156114 -0.463725 5 6 0 0.396559 1.317700 -0.199894 6 8 0 -0.059189 2.347659 0.254689 7 6 0 1.825034 1.049493 -0.602699 8 1 0 2.170966 1.788971 -1.326184 9 6 0 2.819274 0.956708 0.604095 10 1 0 3.294466 1.890163 0.894009 11 8 0 3.779849 0.027824 0.069534 12 6 0 2.854340 -1.057436 -0.119525 13 1 0 3.360908 -1.946322 -0.486328 14 6 0 2.154991 -1.128178 1.220238 15 1 0 1.682947 -2.006246 1.643508 16 6 0 2.129984 0.137798 1.673605 17 1 0 1.629513 0.531763 2.549528 18 6 0 -1.729076 0.029789 -0.153659 19 6 0 -2.165627 -1.061727 0.599595 20 6 0 -3.521627 -1.179354 0.904261 21 6 0 -4.428905 -0.210611 0.468050 22 6 0 -3.977450 0.879588 -0.280021 23 6 0 -2.625201 1.003206 -0.598679 24 1 0 -2.263337 1.846176 -1.177551 25 1 0 -4.678373 1.635355 -0.620615 26 1 0 -5.482976 -0.304878 0.709891 27 1 0 -3.867554 -2.028389 1.485685 28 1 0 -1.452806 -1.808872 0.931731 29 1 0 2.198899 -0.496811 -2.144391 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0515540 0.3078622 0.2810333 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 1311.0869462789 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= 1.07D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 7.78D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306969.kestrel.chem.wisc.edu/Gau-113656.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000530 -0.000221 -0.000357 Ang= -0.08 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 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) = -815.801971686 A.U. after 13 cycles NFock= 13 Conv=0.59D-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 0.18413405D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20294376373 words. Actual scratch disk usage= 16066383285 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 = 0.1308719822D+00 E2= -0.3826771864D+00 alpha-beta T2 = 0.6671064855D+00 E2= -0.2066692838D+01 beta-beta T2 = 0.1308719822D+00 E2= -0.3826771864D+00 ANorm= 0.1388830605D+01 E2 = -0.2832047211D+01 EUMP2 = -0.81863401889640D+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=2.71D-03 Max=6.81D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.80D-04 Max=1.80D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.22D-04 Max=7.41D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.63D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.57D-05 Max=1.03D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-05 Max=5.84D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.14D-06 Max=3.24D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.55D-06 Max=1.14D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.01D-06 Max=5.78D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.09D-07 Max=1.86D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=4.03D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.65D-08 Max=7.87D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-08 Max=2.42D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.62D-09 Max=1.03D-07 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.82D-09 Max=3.55D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.94D-10 Max=1.35D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.92D-10 Max=5.26D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.00D-11 Max=2.01D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 1 RMS=2.92D-11 Max=1.03D-09 NDo= 1 LinEq1: Iter= 19 NonCon= 0 RMS=1.09D-11 Max=2.69D-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 0.000530676 0.000851777 -0.000349561 2 6 0.000114600 -0.006081192 0.000560068 3 8 -0.000711961 0.002210213 -0.000563923 4 7 0.000165706 0.001961069 -0.000147929 5 6 -0.000522875 -0.005500958 0.000308894 6 8 0.000864389 0.001997767 -0.000242080 7 6 -0.000326255 0.000702810 -0.000499067 8 1 -0.000184346 0.000315512 0.000495595 9 6 -0.000501894 0.000542955 -0.000600749 10 1 0.000096664 0.000042457 0.000075384 11 8 0.000044819 0.000030146 -0.000231937 12 6 0.000757074 0.000588506 -0.000314661 13 1 -0.000123379 0.000027843 0.000006018 14 6 -0.001280447 0.000595670 -0.000250476 15 1 -0.000322593 0.000000608 -0.000181366 16 6 0.001296504 0.000661458 0.000261147 17 1 0.000363774 -0.000021529 0.000012570 18 6 -0.000254964 0.000806100 0.000851939 19 6 -0.000626373 -0.000278680 0.000907109 20 6 -0.000077336 -0.000297645 -0.000421839 21 6 0.000106175 -0.000065815 -0.000685565 22 6 0.000502854 0.000331012 -0.000185415 23 6 0.000129358 0.000266491 0.000585971 24 1 0.000206646 0.000317775 0.000257361 25 1 0.000182461 0.000206908 -0.000046132 26 1 0.000063437 0.000002915 -0.000256038 27 1 -0.000139726 -0.000215153 -0.000089018 28 1 -0.000246300 -0.000279714 0.000141320 29 1 -0.000106689 0.000280698 0.000602379 ------------------------------------------------------------------- Cartesian Forces: Max 0.006081192 RMS 0.001053670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404778 RMS 0.000430633 Search for a local minimum. Step number 3 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 4.53D-05 DEPred=-2.70D-04 R=-1.67D-01 Trust test=-1.67D-01 RLast= 1.77D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00506 0.00974 0.01083 0.01126 0.01269 Eigenvalues --- 0.01374 0.01658 0.01909 0.02051 0.02189 Eigenvalues --- 0.02206 0.02209 0.02210 0.02216 0.02217 Eigenvalues --- 0.02220 0.02221 0.02774 0.02918 0.03150 Eigenvalues --- 0.04212 0.04447 0.04642 0.05043 0.05323 Eigenvalues --- 0.05831 0.06550 0.07254 0.07503 0.07672 Eigenvalues --- 0.11162 0.13327 0.13553 0.15632 0.15649 Eigenvalues --- 0.15973 0.15999 0.16000 0.16000 0.16005 Eigenvalues --- 0.16197 0.21312 0.21809 0.22001 0.22011 Eigenvalues --- 0.23496 0.24621 0.24924 0.24954 0.24993 Eigenvalues --- 0.25023 0.27054 0.27465 0.29627 0.29820 Eigenvalues --- 0.30708 0.33351 0.34236 0.34910 0.34979 Eigenvalues --- 0.35412 0.35418 0.35605 0.35612 0.35634 Eigenvalues --- 0.35866 0.35940 0.35981 0.36151 0.39825 Eigenvalues --- 0.40833 0.42848 0.42907 0.43268 0.46979 Eigenvalues --- 0.47205 0.47260 0.47906 0.51282 0.94375 Eigenvalues --- 1.01967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.47514077D-04. DidBck=T Rises=T En-DIIS coefs: 0.48001 0.51999 Iteration 1 RMS(Cart)= 0.02043809 RMS(Int)= 0.00012838 Iteration 2 RMS(Cart)= 0.00029476 RMS(Int)= 0.00001141 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85087 0.00047 0.00092 -0.00033 0.00058 2.85145 R2 2.89263 0.00048 0.00229 -0.00251 -0.00023 2.89240 R3 2.96149 0.00140 -0.00089 0.00451 0.00361 2.96510 R4 2.06122 -0.00049 -0.00029 -0.00028 -0.00057 2.06065 R5 2.29527 -0.00095 -0.00232 0.00244 0.00012 2.29539 R6 2.65551 -0.00013 0.00085 -0.00117 -0.00032 2.65519 R7 2.65541 0.00013 0.00106 -0.00121 -0.00015 2.65527 R8 2.68387 0.00109 0.00168 -0.00056 0.00112 2.68499 R9 2.29519 -0.00087 -0.00232 0.00248 0.00016 2.29535 R10 2.85012 0.00040 0.00104 -0.00057 0.00046 2.85058 R11 2.06139 -0.00048 -0.00028 -0.00028 -0.00056 2.06082 R12 2.95999 0.00138 -0.00078 0.00441 0.00363 2.96361 R13 2.05381 -0.00012 -0.00026 0.00011 -0.00016 2.05365 R14 2.71969 0.00009 -0.00049 0.00097 0.00049 2.72017 R15 2.85942 0.00047 0.00098 -0.00047 0.00051 2.85992 R16 2.71891 0.00011 -0.00042 0.00091 0.00050 2.71941 R17 2.05388 -0.00012 -0.00027 0.00011 -0.00016 2.05372 R18 2.85909 0.00050 0.00101 -0.00043 0.00058 2.85967 R19 2.04666 -0.00028 -0.00028 -0.00012 -0.00040 2.04625 R20 2.54157 -0.00135 -0.00280 0.00201 -0.00080 2.54077 R21 2.04660 -0.00028 -0.00031 -0.00008 -0.00039 2.04621 R22 2.63844 -0.00039 -0.00085 0.00064 -0.00022 2.63822 R23 2.63793 -0.00067 -0.00061 0.00005 -0.00056 2.63736 R24 2.63574 -0.00094 -0.00070 -0.00019 -0.00089 2.63485 R25 2.04986 -0.00040 -0.00023 -0.00040 -0.00064 2.04922 R26 2.64014 -0.00095 -0.00056 -0.00048 -0.00105 2.63909 R27 2.05153 -0.00026 -0.00033 0.00001 -0.00032 2.05121 R28 2.64018 -0.00100 -0.00049 -0.00064 -0.00113 2.63905 R29 2.05141 -0.00026 -0.00023 -0.00014 -0.00037 2.05104 R30 2.63575 -0.00085 -0.00077 -0.00001 -0.00078 2.63496 R31 2.05145 -0.00027 -0.00032 -0.00002 -0.00035 2.05110 R32 2.04984 -0.00046 -0.00021 -0.00049 -0.00070 2.04914 A1 1.84374 -0.00024 0.00029 -0.00083 -0.00054 1.84321 A2 1.98957 0.00057 0.00673 -0.00637 0.00038 1.98995 A3 1.93448 -0.00036 -0.00386 0.00294 -0.00094 1.93354 A4 1.76652 -0.00020 -0.00027 0.00011 -0.00016 1.76636 A5 1.99513 0.00038 0.00141 -0.00099 0.00043 1.99556 A6 1.92891 -0.00011 -0.00348 0.00437 0.00088 1.92978 A7 2.22118 -0.00025 -0.00038 -0.00028 -0.00063 2.22055 A8 1.88113 0.00051 -0.00099 0.00251 0.00151 1.88264 A9 2.18062 -0.00022 0.00095 -0.00194 -0.00096 2.17966 A10 1.97413 -0.00046 0.00164 -0.00333 -0.00168 1.97244 A11 2.15609 0.00015 -0.00098 0.00169 0.00075 2.15685 A12 2.15084 0.00031 -0.00009 0.00063 0.00058 2.15143 A13 2.18000 -0.00004 0.00110 -0.00196 -0.00082 2.17918 A14 1.88103 0.00049 -0.00103 0.00251 0.00147 1.88250 A15 2.22202 -0.00042 -0.00061 -0.00036 -0.00094 2.22108 A16 1.84448 -0.00027 0.00014 -0.00067 -0.00052 1.84396 A17 1.99418 0.00038 0.00130 -0.00084 0.00046 1.99465 A18 1.76676 -0.00016 -0.00016 0.00010 -0.00005 1.76670 A19 1.93579 -0.00029 -0.00387 0.00336 -0.00052 1.93526 A20 1.98882 0.00053 0.00677 -0.00673 0.00005 1.98887 A21 1.92821 -0.00015 -0.00338 0.00399 0.00060 1.92881 A22 2.01770 -0.00023 -0.00031 0.00014 -0.00016 2.01753 A23 1.74743 -0.00004 -0.00170 0.00157 -0.00014 1.74730 A24 1.86238 0.00064 -0.00190 0.00581 0.00390 1.86629 A25 1.94077 0.00007 0.00126 -0.00203 -0.00077 1.94000 A26 2.06628 -0.00014 0.00080 -0.00171 -0.00091 2.06537 A27 1.78982 -0.00031 0.00168 -0.00375 -0.00207 1.78775 A28 1.67730 -0.00009 0.00077 -0.00087 -0.00009 1.67721 A29 1.74895 -0.00003 -0.00195 0.00175 -0.00021 1.74874 A30 2.01782 -0.00025 -0.00043 0.00023 -0.00019 2.01762 A31 1.86131 0.00063 -0.00183 0.00566 0.00383 1.86514 A32 1.94060 0.00007 0.00132 -0.00216 -0.00084 1.93976 A33 1.78877 -0.00031 0.00199 -0.00400 -0.00200 1.78677 A34 2.06696 -0.00011 0.00074 -0.00151 -0.00076 2.06619 A35 2.19623 0.00015 -0.00119 0.00210 0.00093 2.19716 A36 1.83701 0.00019 0.00051 -0.00027 0.00024 1.83726 A37 2.24375 -0.00034 0.00131 -0.00261 -0.00128 2.24246 A38 1.83661 0.00020 0.00058 -0.00044 0.00015 1.83676 A39 2.19604 0.00014 -0.00129 0.00220 0.00092 2.19697 A40 2.24418 -0.00035 0.00131 -0.00262 -0.00130 2.24288 A41 2.08424 0.00056 0.00109 -0.00032 0.00077 2.08501 A42 2.08546 -0.00008 -0.00064 0.00088 0.00024 2.08569 A43 2.11346 -0.00047 -0.00043 -0.00058 -0.00100 2.11246 A44 2.08031 0.00026 0.00029 0.00035 0.00063 2.08094 A45 2.09231 -0.00014 0.00067 -0.00125 -0.00057 2.09174 A46 2.11052 -0.00012 -0.00097 0.00091 -0.00006 2.11046 A47 2.09979 -0.00005 0.00011 -0.00029 -0.00019 2.09961 A48 2.08602 0.00011 -0.00049 0.00101 0.00053 2.08654 A49 2.09737 -0.00006 0.00038 -0.00072 -0.00034 2.09703 A50 2.09255 0.00003 -0.00032 0.00038 0.00007 2.09262 A51 2.09531 -0.00002 0.00016 -0.00022 -0.00005 2.09526 A52 2.09532 -0.00001 0.00015 -0.00017 -0.00001 2.09531 A53 2.09991 0.00006 0.00002 0.00003 0.00005 2.09996 A54 2.09740 -0.00009 0.00042 -0.00081 -0.00040 2.09700 A55 2.08587 0.00003 -0.00044 0.00078 0.00034 2.08621 A56 2.08030 0.00017 0.00033 0.00011 0.00044 2.08074 A57 2.09195 -0.00012 0.00076 -0.00136 -0.00059 2.09136 A58 2.11090 -0.00005 -0.00110 0.00126 0.00016 2.11105 D1 3.13370 0.00104 0.02510 0.00877 0.03389 -3.11560 D2 0.01567 -0.00060 -0.01213 -0.00462 -0.01677 -0.00110 D3 -1.22576 0.00093 0.02809 0.00548 0.03356 -1.19220 D4 1.93940 -0.00071 -0.00913 -0.00792 -0.01709 1.92231 D5 0.96366 0.00094 0.02549 0.00877 0.03427 0.99794 D6 -2.15436 -0.00070 -0.01174 -0.00463 -0.01638 -2.17074 D7 -0.00398 0.00003 0.00080 -0.00016 0.00063 -0.00335 D8 -2.13710 0.00036 0.00477 -0.00340 0.00137 -2.13572 D9 2.07386 0.00045 0.00829 -0.00783 0.00047 2.07433 D10 -2.08228 -0.00042 -0.00665 0.00716 0.00049 -2.08178 D11 2.06779 -0.00009 -0.00268 0.00392 0.00123 2.06902 D12 -0.00443 0.00000 0.00084 -0.00051 0.00033 -0.00410 D13 2.12755 -0.00035 -0.00299 0.00234 -0.00066 2.12689 D14 -0.00556 -0.00002 0.00098 -0.00090 0.00008 -0.00549 D15 -2.07779 0.00007 0.00450 -0.00533 -0.00083 -2.07861 D16 -2.60033 -0.00001 -0.00437 0.00443 0.00007 -2.60025 D17 1.59586 0.00004 -0.00449 0.00579 0.00131 1.59718 D18 -0.74243 -0.00018 -0.00343 0.00231 -0.00110 -0.74354 D19 -0.62992 -0.00018 -0.00144 0.00095 -0.00049 -0.63041 D20 -2.71692 -0.00012 -0.00156 0.00231 0.00075 -2.71617 D21 1.22797 -0.00034 -0.00050 -0.00117 -0.00167 1.22630 D22 1.49049 0.00011 -0.00155 0.00188 0.00032 1.49081 D23 -0.59651 0.00016 -0.00167 0.00324 0.00156 -0.59495 D24 -2.93481 -0.00006 -0.00061 -0.00024 -0.00085 -2.93566 D25 -0.02291 0.00102 0.02031 0.00831 0.02858 0.00567 D26 -3.09646 0.00106 0.00945 0.02447 0.03390 -3.06256 D27 3.14156 -0.00058 -0.01588 -0.00471 -0.02059 3.12097 D28 0.06801 -0.00054 -0.02673 0.01144 -0.01527 0.05274 D29 -3.13785 0.00049 0.01420 0.00372 0.01792 -3.11992 D30 0.02028 -0.00100 -0.01978 -0.00843 -0.02816 -0.00788 D31 -0.06406 0.00044 0.02499 -0.01233 0.01263 -0.05143 D32 3.09407 -0.00104 -0.00899 -0.02448 -0.03346 3.06061 D33 0.84477 -0.00003 0.00141 -0.00178 -0.00037 0.84439 D34 -2.30461 0.00004 0.00409 -0.00410 -0.00001 -2.30462 D35 -2.22199 0.00004 -0.01057 0.01613 0.00556 -2.21643 D36 0.91181 0.00011 -0.00789 0.01382 0.00593 0.91774 D37 -0.00905 0.00055 0.01079 0.00491 0.01572 0.00667 D38 2.16108 0.00066 0.01016 0.00546 0.01563 2.17672 D39 -1.93314 0.00064 0.00773 0.00829 0.01606 -1.91708 D40 -3.13359 -0.00099 -0.02418 -0.00760 -0.03180 3.11780 D41 -0.96346 -0.00088 -0.02482 -0.00705 -0.03188 -0.99534 D42 1.22551 -0.00089 -0.02725 -0.00422 -0.03146 1.19405 D43 2.72347 0.00013 0.00028 -0.00144 -0.00116 2.72230 D44 0.63731 0.00018 0.00001 -0.00008 -0.00006 0.63724 D45 -1.22146 0.00035 -0.00066 0.00180 0.00115 -1.22032 D46 -1.58862 -0.00006 0.00312 -0.00488 -0.00178 -1.59040 D47 2.60840 -0.00001 0.00285 -0.00352 -0.00068 2.60772 D48 0.74963 0.00016 0.00218 -0.00163 0.00053 0.75016 D49 0.60435 -0.00015 0.00040 -0.00236 -0.00195 0.60240 D50 -1.48181 -0.00010 0.00014 -0.00099 -0.00085 -1.48266 D51 2.94260 0.00007 -0.00054 0.00089 0.00036 2.94296 D52 -1.05413 -0.00039 -0.00229 0.00195 -0.00034 -1.05447 D53 3.08772 -0.00013 -0.00153 0.00182 0.00028 3.08800 D54 0.86241 0.00020 -0.00436 0.00756 0.00319 0.86560 D55 1.27695 -0.00015 0.00001 -0.00181 -0.00181 1.27514 D56 -1.75206 -0.00008 -0.00565 0.00599 0.00033 -1.75173 D57 -2.69433 0.00005 -0.00162 0.00270 0.00107 -2.69326 D58 0.55985 0.00012 -0.00728 0.01050 0.00321 0.56307 D59 -0.55145 -0.00019 0.00183 -0.00393 -0.00210 -0.55355 D60 2.70273 -0.00012 -0.00383 0.00387 0.00004 2.70277 D61 1.05129 0.00040 0.00285 -0.00227 0.00058 1.05187 D62 -3.08962 0.00012 0.00183 -0.00200 -0.00016 -3.08978 D63 -0.86428 -0.00018 0.00483 -0.00771 -0.00287 -0.86715 D64 1.75873 0.00006 0.00463 -0.00469 -0.00005 1.75868 D65 -1.27166 0.00009 -0.00144 0.00246 0.00103 -1.27063 D66 -2.69513 0.00012 0.00267 -0.00251 0.00017 -2.69496 D67 0.55767 0.00014 -0.00340 0.00463 0.00124 0.55891 D68 -0.55289 -0.00011 0.00642 -0.00937 -0.00294 -0.55583 D69 2.69991 -0.00008 0.00035 -0.00222 -0.00187 2.69804 D70 -0.00356 0.00003 0.00092 -0.00042 0.00050 -0.00306 D71 3.02123 -0.00000 0.00658 -0.00808 -0.00152 3.01971 D72 -3.02985 0.00001 -0.00518 0.00657 0.00141 -3.02843 D73 -0.00505 -0.00002 0.00048 -0.00109 -0.00061 -0.00566 D74 3.13878 0.00005 0.00256 -0.00247 0.00009 3.13886 D75 -0.01241 0.00002 0.00151 -0.00168 -0.00017 -0.01258 D76 0.00510 -0.00001 -0.00017 -0.00012 -0.00029 0.00481 D77 3.13710 -0.00004 -0.00121 0.00066 -0.00055 3.13655 D78 -3.13122 -0.00006 -0.00245 0.00224 -0.00021 -3.13142 D79 0.00147 -0.00004 -0.00331 0.00357 0.00026 0.00173 D80 0.00245 0.00001 0.00028 -0.00011 0.00018 0.00263 D81 3.13514 0.00002 -0.00058 0.00122 0.00065 3.13578 D82 -0.00784 -0.00001 -0.00015 0.00018 0.00003 -0.00781 D83 3.13663 -0.00001 -0.00003 -0.00015 -0.00018 3.13645 D84 -3.13974 0.00002 0.00089 -0.00060 0.00029 -3.13944 D85 0.00473 0.00002 0.00101 -0.00093 0.00008 0.00481 D86 0.00305 0.00003 0.00035 -0.00001 0.00034 0.00340 D87 -3.13864 0.00001 0.00031 -0.00029 0.00002 -3.13862 D88 -3.14143 0.00003 0.00023 0.00033 0.00056 -3.14088 D89 0.00005 0.00001 0.00019 0.00005 0.00023 0.00029 D90 0.00462 -0.00003 -0.00024 -0.00023 -0.00046 0.00416 D91 -3.14077 -0.00001 -0.00012 -0.00001 -0.00013 -3.14090 D92 -3.13686 -0.00001 -0.00019 0.00005 -0.00014 -3.13700 D93 0.00093 0.00001 -0.00008 0.00027 0.00019 0.00113 D94 -0.00733 0.00001 -0.00008 0.00028 0.00020 -0.00712 D95 -3.13991 -0.00000 0.00078 -0.00104 -0.00027 -3.14018 D96 3.13804 -0.00001 -0.00019 0.00007 -0.00012 3.13791 D97 0.00545 -0.00002 0.00067 -0.00126 -0.00060 0.00486 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.079837 0.001800 NO RMS Displacement 0.020525 0.001200 NO Predicted change in Energy=-2.267681D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009433 -0.029899 -0.036504 2 6 0 0.011325 -0.064525 1.472022 3 8 0 0.979291 -0.066605 2.205816 4 7 0 -1.325340 -0.058652 1.905039 5 6 0 -2.246295 -0.030761 0.844195 6 8 0 -3.453615 0.000736 0.973632 7 6 0 -1.465151 -0.004682 -0.445997 8 1 0 -1.763724 -0.826388 -1.097867 9 6 0 -1.546000 1.361534 -1.211770 10 1 0 -2.348765 1.445063 -1.939508 11 8 0 -0.258565 1.366981 -1.855592 12 6 0 0.517995 1.324088 -0.644817 13 1 0 1.582215 1.371956 -0.859844 14 6 0 -0.100587 2.434259 0.176686 15 1 0 0.393749 2.995505 0.959728 16 6 0 -1.397508 2.456092 -0.177221 17 1 0 -2.204310 3.035483 0.253883 18 6 0 -1.708373 0.008014 3.271647 19 6 0 -1.127479 0.968720 4.101505 20 6 0 -1.509341 1.031950 5.441009 21 6 0 -2.468826 0.149781 5.942520 22 6 0 -3.046115 -0.803064 5.100432 23 6 0 -2.665653 -0.881737 3.761289 24 1 0 -3.108107 -1.616676 3.098015 25 1 0 -3.792679 -1.490273 5.485750 26 1 0 -2.765086 0.204394 6.985239 27 1 0 -1.057502 1.773719 6.092033 28 1 0 -0.382047 1.647409 3.701961 29 1 0 0.574559 -0.868976 -0.443514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508925 0.000000 3 O 2.443352 1.214667 0.000000 4 N 2.356276 1.405067 2.324189 0.000000 5 C 2.421558 2.343534 3.501385 1.405106 0.000000 6 O 3.607495 3.501209 4.601464 2.323919 1.214648 7 C 1.530594 2.421231 3.607110 2.355808 1.508464 8 H 2.214717 3.214897 4.360702 3.130342 2.153486 9 C 2.395143 3.414916 4.482920 3.432218 2.579902 10 H 3.370169 4.414456 5.526736 4.253129 3.152390 11 O 2.309151 3.632501 4.481349 4.160863 3.632300 12 C 1.569063 2.581853 3.205140 3.436803 3.419659 13 H 2.262018 3.157336 3.439658 4.259706 4.419146 14 C 2.475808 2.816797 3.396738 3.271365 3.335559 15 H 3.208309 3.126097 3.357397 3.629980 4.017644 16 C 2.859971 3.325406 4.206190 3.265723 2.819249 17 H 3.792301 4.000369 4.854720 3.615601 3.122833 18 C 3.727756 2.490236 2.892249 1.420837 2.486642 19 C 4.406011 3.046088 3.017287 2.432921 3.586193 20 C 5.782504 4.389481 4.226889 3.704909 4.775264 21 C 6.474780 5.116877 5.089135 4.201458 5.106371 22 C 6.026797 4.801952 5.012492 3.704829 4.399059 23 C 4.722812 3.615908 4.045931 2.433017 3.067484 24 H 4.697034 3.844981 4.461565 2.651205 2.887481 25 H 6.861781 5.710798 5.962927 4.578077 5.105439 26 H 7.553656 6.178700 6.077556 5.286822 6.167403 27 H 6.476909 5.085866 4.757941 4.578235 5.675312 28 H 4.116156 2.838678 2.651328 2.651297 3.802434 29 H 1.090447 2.152591 2.797598 3.127610 3.212167 6 7 8 9 10 6 O 0.000000 7 C 2.443229 0.000000 8 H 2.798388 1.090541 0.000000 9 C 3.204177 1.568277 2.201677 0.000000 10 H 3.434118 2.261220 2.492012 1.086744 0.000000 11 O 4.481013 2.307437 2.765957 1.439453 2.093341 12 C 4.488244 2.395418 3.167971 2.140775 3.147885 13 H 5.531859 3.369398 4.010571 3.147966 4.077208 14 C 4.219000 2.863250 3.875865 2.273273 3.242081 15 H 4.875557 3.799039 4.847191 3.338847 4.281452 16 C 3.403060 2.476333 3.428757 1.513407 2.243374 17 H 3.359836 3.206056 4.115263 2.320262 2.713166 18 C 2.885619 3.725614 4.448814 4.686088 5.443469 19 C 4.016403 4.662758 5.537209 5.344189 6.181609 20 C 4.980066 5.977742 6.802575 6.661039 7.439579 21 C 5.067728 6.468722 7.142627 7.314630 7.988650 22 C 4.224053 5.822348 6.329612 6.839571 7.423014 23 C 3.028312 4.462251 4.942463 5.569310 6.165510 24 H 2.692284 4.225855 4.476309 5.466641 5.943693 25 H 4.764166 6.542935 6.921085 7.618212 8.113911 26 H 6.054334 7.546974 8.209862 8.367562 9.020182 27 H 5.923078 6.787836 7.678148 7.331716 8.141316 28 H 4.426042 4.594353 5.573783 5.057793 5.977885 29 H 4.357854 2.215271 2.428489 3.172092 4.017288 11 12 13 14 15 11 O 0.000000 12 C 1.439049 0.000000 13 H 2.092848 1.086780 0.000000 14 C 2.300911 1.513272 2.243815 0.000000 15 H 3.317173 2.320267 2.712786 1.082830 0.000000 16 C 2.302234 2.273594 3.243466 1.344518 2.189114 17 H 3.319594 3.338784 4.283162 2.189310 2.692531 18 C 5.498847 4.693342 5.455046 4.248580 4.323077 19 C 6.033294 5.036015 5.667453 4.313528 4.036429 20 C 7.410605 6.421270 7.026669 5.627091 5.249683 21 C 8.196180 7.327557 8.011042 6.638692 6.412542 22 C 7.801654 7.087704 7.853474 6.587843 6.588416 23 C 6.511540 5.866434 6.669212 5.515866 5.678177 24 H 6.446729 5.983769 6.826103 5.830044 6.173126 25 H 8.634186 8.005397 8.794794 7.564368 7.624517 26 H 9.262534 8.381532 9.044753 7.643837 7.353592 27 H 7.998029 6.933217 7.447020 6.028543 5.471694 28 H 5.565994 4.450741 4.974361 3.622971 3.152628 29 H 2.772646 2.203010 2.492083 3.428095 4.115337 16 17 18 19 20 16 C 0.000000 17 H 1.082808 0.000000 18 C 4.240803 4.303304 0.000000 19 C 4.537917 4.498363 1.396086 0.000000 20 C 5.796998 5.603874 2.407112 1.394305 0.000000 21 C 6.627067 6.384186 2.780637 2.420579 1.396548 22 C 6.418226 6.239561 2.406628 2.796111 2.417632 23 C 5.316122 5.278196 1.395633 2.430209 2.796555 24 H 5.499159 5.527071 2.151516 3.407954 3.880837 25 H 7.306154 7.097734 3.389903 3.881503 3.402535 26 H 7.631595 7.323980 3.866001 3.403214 2.155549 27 H 6.315439 6.082040 3.390563 2.148283 1.085454 28 H 4.090621 4.139642 2.152192 1.084401 2.161913 29 H 3.875053 4.842858 4.447844 5.189533 6.525624 21 22 23 24 25 21 C 0.000000 22 C 1.396527 0.000000 23 C 2.420855 1.394362 0.000000 24 H 3.408850 2.162287 1.084358 0.000000 25 H 2.156618 1.085395 2.148085 2.487147 0.000000 26 H 1.085364 2.155561 3.403442 4.306329 2.485218 27 H 2.156702 3.402597 3.882005 4.966276 4.301443 28 H 3.408466 3.880439 3.408073 4.295394 4.965820 29 H 7.147131 6.621855 5.308437 5.163672 7.390193 26 27 28 29 26 H 0.000000 27 H 2.485245 0.000000 28 H 4.305936 2.486893 0.000000 29 H 8.215334 7.236078 4.942899 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 1.855789 -0.382296 -1.123732 2 6 0 0.432848 -0.873688 -1.020642 3 8 0 0.013519 -1.976527 -1.309300 4 7 0 -0.345586 0.168228 -0.488980 5 6 0 0.399152 1.329667 -0.222992 6 8 0 -0.052975 2.349308 0.257928 7 6 0 1.833873 1.055650 -0.599757 8 1 0 2.197497 1.797854 -1.311228 9 6 0 2.804983 0.948374 0.626999 10 1 0 3.281099 1.876607 0.931477 11 8 0 3.769900 0.016572 0.104787 12 6 0 2.841066 -1.061593 -0.108970 13 1 0 3.349581 -1.950862 -0.471880 14 6 0 2.120197 -1.136775 1.219444 15 1 0 1.635679 -2.013833 1.629971 16 6 0 2.094984 0.125957 1.680532 17 1 0 1.581488 0.515894 2.550442 18 6 0 -1.722323 0.033786 -0.164485 19 6 0 -2.146354 -1.062391 0.588942 20 6 0 -3.498004 -1.187788 0.907385 21 6 0 -4.413994 -0.222068 0.484662 22 6 0 -3.975893 0.872472 -0.263895 23 6 0 -2.628077 1.003891 -0.596108 24 1 0 -2.276455 1.850188 -1.175743 25 1 0 -4.684173 1.625769 -0.593997 26 1 0 -5.464806 -0.322276 0.737185 27 1 0 -3.834130 -2.040522 1.488826 28 1 0 -1.426744 -1.807259 0.910278 29 1 0 2.227021 -0.483169 -2.144069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0454677 0.3094110 0.2828430 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 1311.9163262894 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= 1.05D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 7.95D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306969.kestrel.chem.wisc.edu/Gau-113656.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.003039 0.000930 -0.000150 Ang= -0.36 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) = -815.802204628 A.U. after 13 cycles NFock= 13 Conv=0.76D-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 0.19185674D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20314599015 words. Actual scratch disk usage= 16081785959 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 = 0.1308738184D+00 E2= -0.3826741523D+00 alpha-beta T2 = 0.6671032912D+00 E2= -0.2066683832D+01 beta-beta T2 = 0.1308738184D+00 E2= -0.3826741523D+00 ANorm= 0.1388830777D+01 E2 = -0.2832032137D+01 EUMP2 = -0.81863423676461D+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=2.71D-03 Max=7.14D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.80D-04 Max=1.74D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.22D-04 Max=7.67D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.71D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.57D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=6.14D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.18D-06 Max=3.29D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.59D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-06 Max=5.78D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.11D-07 Max=1.85D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=3.94D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.65D-08 Max=7.80D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.40D-08 Max=2.58D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.67D-09 Max=9.91D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.84D-09 Max=3.60D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.03D-10 Max=1.37D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.97D-10 Max=5.37D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.32D-11 Max=2.18D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.06D-11 Max=9.90D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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 0.000334240 -0.000644486 -0.000188949 2 6 0.000451581 0.000430018 0.000828445 3 8 -0.000585333 -0.000134234 -0.000669161 4 7 0.000288680 -0.000591708 -0.000503004 5 6 -0.000914096 0.000529856 0.000418435 6 8 0.000845715 -0.000180699 -0.000260826 7 6 -0.000220739 -0.000685721 -0.000273835 8 1 -0.000094046 0.000349109 0.000005335 9 6 -0.000453616 0.000640013 -0.000419613 10 1 -0.000007810 -0.000089465 0.000093427 11 8 -0.000061944 -0.000864208 0.000151796 12 6 0.000632739 0.000650726 -0.000158734 13 1 -0.000044853 -0.000094868 0.000081909 14 6 -0.000982137 0.000029121 0.000089802 15 1 -0.000148679 0.000063284 -0.000152283 16 6 0.000834763 0.000059382 0.000507435 17 1 0.000202182 0.000036035 -0.000034627 18 6 -0.000278398 0.000093043 0.000555416 19 6 -0.000270231 -0.000080539 0.000274803 20 6 0.000026521 -0.000033154 -0.000257141 21 6 0.000052684 -0.000052044 -0.000286477 22 6 0.000169789 0.000120459 -0.000126653 23 6 0.000094264 0.000161080 0.000322084 24 1 0.000067143 0.000107604 0.000083933 25 1 0.000090416 0.000100143 -0.000045706 26 1 0.000029826 -0.000007498 -0.000117430 27 1 -0.000060789 -0.000105062 -0.000079945 28 1 -0.000076717 -0.000132385 0.000095832 29 1 0.000078846 0.000326196 0.000065732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982137 RMS 0.000364668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874044 RMS 0.000169086 Search for a local minimum. Step number 4 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.18D-04 DEPred=-2.27D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 4.2426D-01 3.4635D-01 Trust test= 9.61D-01 RLast= 1.15D-01 DXMaxT set to 3.46D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00505 0.00973 0.01094 0.01160 0.01239 Eigenvalues --- 0.01328 0.01657 0.01913 0.02049 0.02190 Eigenvalues --- 0.02209 0.02209 0.02211 0.02216 0.02217 Eigenvalues --- 0.02220 0.02221 0.02875 0.03140 0.03236 Eigenvalues --- 0.04235 0.04440 0.04636 0.05039 0.05424 Eigenvalues --- 0.06133 0.06880 0.07269 0.07521 0.07969 Eigenvalues --- 0.11168 0.13302 0.13315 0.15568 0.15627 Eigenvalues --- 0.15985 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16206 0.21312 0.21807 0.21994 0.22002 Eigenvalues --- 0.23542 0.24853 0.24927 0.24984 0.25004 Eigenvalues --- 0.25072 0.27055 0.27234 0.29630 0.29743 Eigenvalues --- 0.30723 0.33340 0.34253 0.34908 0.34933 Eigenvalues --- 0.35416 0.35421 0.35605 0.35613 0.35633 Eigenvalues --- 0.35864 0.35928 0.35981 0.36052 0.40028 Eigenvalues --- 0.40888 0.42844 0.42869 0.43266 0.46998 Eigenvalues --- 0.47216 0.47237 0.47742 0.52380 0.98254 Eigenvalues --- 1.01967 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.40189498D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01223 0.01715 -0.02939 Iteration 1 RMS(Cart)= 0.00242879 RMS(Int)= 0.00000290 Iteration 2 RMS(Cart)= 0.00000449 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85145 0.00011 -0.00004 0.00037 0.00032 2.85177 R2 2.89240 0.00037 -0.00013 0.00182 0.00168 2.89409 R3 2.96510 0.00017 0.00009 0.00083 0.00092 2.96602 R4 2.06065 -0.00024 0.00001 -0.00066 -0.00065 2.06000 R5 2.29539 -0.00087 0.00013 -0.00088 -0.00074 2.29464 R6 2.65519 -0.00005 -0.00005 0.00001 -0.00004 2.65515 R7 2.65527 0.00002 -0.00006 0.00018 0.00012 2.65538 R8 2.68499 0.00045 -0.00008 0.00111 0.00103 2.68602 R9 2.29535 -0.00087 0.00013 -0.00088 -0.00074 2.29461 R10 2.85058 0.00008 -0.00005 0.00027 0.00022 2.85080 R11 2.06082 -0.00024 0.00001 -0.00067 -0.00066 2.06016 R12 2.96361 0.00017 0.00009 0.00083 0.00092 2.96454 R13 2.05365 -0.00006 0.00001 -0.00018 -0.00017 2.05348 R14 2.72017 0.00005 0.00003 0.00028 0.00031 2.72048 R15 2.85992 0.00030 -0.00005 0.00071 0.00066 2.86058 R16 2.71941 0.00004 0.00003 0.00030 0.00033 2.71974 R17 2.05372 -0.00006 0.00001 -0.00018 -0.00016 2.05355 R18 2.85967 0.00029 -0.00005 0.00066 0.00061 2.86028 R19 2.04625 -0.00014 0.00001 -0.00038 -0.00037 2.04588 R20 2.54077 -0.00078 0.00015 -0.00183 -0.00168 2.53909 R21 2.04621 -0.00014 0.00001 -0.00039 -0.00038 2.04584 R22 2.63822 -0.00026 0.00005 -0.00054 -0.00049 2.63773 R23 2.63736 -0.00034 0.00003 -0.00071 -0.00068 2.63668 R24 2.63485 -0.00052 0.00003 -0.00106 -0.00103 2.63383 R25 2.04922 -0.00017 0.00001 -0.00046 -0.00046 2.04876 R26 2.63909 -0.00033 0.00002 -0.00070 -0.00068 2.63842 R27 2.05121 -0.00015 0.00001 -0.00040 -0.00039 2.05082 R28 2.63905 -0.00039 0.00001 -0.00081 -0.00080 2.63826 R29 2.05104 -0.00012 0.00001 -0.00033 -0.00032 2.05072 R30 2.63496 -0.00045 0.00003 -0.00092 -0.00088 2.63408 R31 2.05110 -0.00014 0.00001 -0.00038 -0.00037 2.05073 R32 2.04914 -0.00015 0.00000 -0.00041 -0.00041 2.04873 A1 1.84321 -0.00008 -0.00002 -0.00036 -0.00038 1.84282 A2 1.98995 0.00006 -0.00038 0.00030 -0.00008 1.98987 A3 1.93354 0.00000 0.00021 -0.00008 0.00013 1.93367 A4 1.76636 -0.00003 0.00001 0.00006 0.00008 1.76643 A5 1.99556 0.00015 -0.00007 0.00192 0.00184 1.99740 A6 1.92978 -0.00010 0.00021 -0.00167 -0.00146 1.92832 A7 2.22055 -0.00023 0.00001 -0.00087 -0.00085 2.21970 A8 1.88264 0.00006 0.00007 0.00025 0.00033 1.88297 A9 2.17966 0.00017 -0.00007 0.00062 0.00056 2.18022 A10 1.97244 0.00004 -0.00011 0.00018 0.00006 1.97250 A11 2.15685 0.00005 0.00006 -0.00006 -0.00001 2.15684 A12 2.15143 -0.00010 0.00001 -0.00053 -0.00053 2.15090 A13 2.17918 0.00017 -0.00007 0.00068 0.00061 2.17979 A14 1.88250 0.00004 0.00008 0.00015 0.00024 1.88273 A15 2.22108 -0.00021 0.00002 -0.00080 -0.00077 2.22031 A16 1.84396 -0.00006 -0.00001 -0.00021 -0.00023 1.84373 A17 1.99465 0.00016 -0.00007 0.00192 0.00185 1.99650 A18 1.76670 -0.00005 0.00001 -0.00003 -0.00002 1.76668 A19 1.93526 -0.00000 0.00021 0.00002 0.00023 1.93549 A20 1.98887 0.00006 -0.00038 0.00028 -0.00010 1.98877 A21 1.92881 -0.00010 0.00020 -0.00181 -0.00161 1.92720 A22 2.01753 -0.00012 0.00002 -0.00057 -0.00055 2.01698 A23 1.74730 -0.00020 0.00009 -0.00321 -0.00312 1.74418 A24 1.86629 0.00012 0.00015 0.00073 0.00089 1.86717 A25 1.94000 0.00012 -0.00008 0.00088 0.00080 1.94080 A26 2.06537 0.00010 -0.00006 0.00059 0.00053 2.06590 A27 1.78775 -0.00005 -0.00012 0.00116 0.00104 1.78879 A28 1.67721 0.00008 -0.00004 0.00100 0.00095 1.67816 A29 1.74874 -0.00021 0.00011 -0.00317 -0.00307 1.74568 A30 2.01762 -0.00012 0.00002 -0.00056 -0.00054 2.01708 A31 1.86514 0.00011 0.00015 0.00043 0.00059 1.86572 A32 1.93976 0.00012 -0.00009 0.00094 0.00085 1.94061 A33 1.78677 -0.00004 -0.00014 0.00131 0.00117 1.78794 A34 2.06619 0.00010 -0.00005 0.00065 0.00060 2.06679 A35 2.19716 0.00006 0.00008 0.00061 0.00068 2.19785 A36 1.83726 0.00015 -0.00003 0.00064 0.00061 1.83787 A37 2.24246 -0.00020 -0.00009 -0.00084 -0.00093 2.24153 A38 1.83676 0.00016 -0.00003 0.00071 0.00068 1.83744 A39 2.19697 0.00006 0.00008 0.00053 0.00061 2.19758 A40 2.24288 -0.00021 -0.00009 -0.00091 -0.00100 2.24188 A41 2.08501 -0.00001 -0.00005 0.00006 0.00001 2.08502 A42 2.08569 0.00009 0.00004 0.00028 0.00032 2.08602 A43 2.11246 -0.00008 0.00001 -0.00034 -0.00033 2.11213 A44 2.08094 0.00007 -0.00001 0.00033 0.00032 2.08126 A45 2.09174 -0.00001 -0.00005 -0.00001 -0.00006 2.09168 A46 2.11046 -0.00006 0.00005 -0.00032 -0.00027 2.11019 A47 2.09961 -0.00005 -0.00001 -0.00021 -0.00022 2.09939 A48 2.08654 0.00003 0.00003 0.00016 0.00020 2.08674 A49 2.09703 0.00001 -0.00003 0.00005 0.00002 2.09705 A50 2.09262 0.00004 0.00002 0.00011 0.00013 2.09275 A51 2.09526 -0.00001 -0.00001 -0.00001 -0.00002 2.09524 A52 2.09531 -0.00003 -0.00001 -0.00010 -0.00011 2.09520 A53 2.09996 -0.00001 -0.00000 -0.00003 -0.00004 2.09992 A54 2.09700 -0.00000 -0.00003 0.00000 -0.00003 2.09698 A55 2.08621 0.00001 0.00003 0.00003 0.00006 2.08628 A56 2.08074 0.00003 -0.00001 0.00015 0.00014 2.08088 A57 2.09136 -0.00003 -0.00005 -0.00012 -0.00017 2.09118 A58 2.11105 -0.00000 0.00006 -0.00003 0.00003 2.11109 D1 -3.11560 -0.00001 -0.00100 0.00111 0.00011 -3.11549 D2 -0.00110 0.00007 0.00048 0.00136 0.00184 0.00074 D3 -1.19220 -0.00006 -0.00118 0.00112 -0.00006 -1.19226 D4 1.92231 0.00001 0.00031 0.00136 0.00167 1.92398 D5 0.99794 -0.00015 -0.00102 -0.00096 -0.00198 0.99596 D6 -2.17074 -0.00007 0.00046 -0.00071 -0.00025 -2.17099 D7 -0.00335 0.00000 -0.00004 -0.00021 -0.00025 -0.00360 D8 -2.13572 -0.00005 -0.00025 -0.00126 -0.00152 -2.13724 D9 2.07433 0.00002 -0.00046 0.00000 -0.00046 2.07387 D10 -2.08178 -0.00002 0.00038 -0.00044 -0.00005 -2.08184 D11 2.06902 -0.00007 0.00017 -0.00149 -0.00132 2.06770 D12 -0.00410 0.00000 -0.00004 -0.00022 -0.00026 -0.00437 D13 2.12689 0.00004 0.00016 0.00061 0.00077 2.12766 D14 -0.00549 -0.00001 -0.00005 -0.00044 -0.00050 -0.00598 D15 -2.07861 0.00006 -0.00026 0.00082 0.00056 -2.07805 D16 -2.60025 -0.00001 0.00025 -0.00080 -0.00055 -2.60080 D17 1.59718 0.00004 0.00027 0.00041 0.00068 1.59785 D18 -0.74354 -0.00010 0.00018 -0.00044 -0.00026 -0.74379 D19 -0.63041 -0.00009 0.00008 -0.00106 -0.00098 -0.63140 D20 -2.71617 -0.00004 0.00010 0.00014 0.00024 -2.71593 D21 1.22630 -0.00019 0.00001 -0.00070 -0.00069 1.22561 D22 1.49081 0.00002 0.00009 0.00044 0.00053 1.49134 D23 -0.59495 0.00007 0.00011 0.00164 0.00175 -0.59319 D24 -2.93566 -0.00007 0.00002 0.00080 0.00082 -2.93484 D25 0.00567 -0.00012 -0.00080 -0.00213 -0.00292 0.00275 D26 -3.06256 0.00003 -0.00012 0.00399 0.00387 -3.05869 D27 3.12097 -0.00006 0.00065 -0.00192 -0.00127 3.11970 D28 0.05274 0.00009 0.00132 0.00420 0.00552 0.05826 D29 -3.11992 0.00005 -0.00058 0.00084 0.00025 -3.11967 D30 -0.00788 0.00012 0.00077 0.00198 0.00276 -0.00512 D31 -0.05143 -0.00009 -0.00126 -0.00523 -0.00649 -0.05792 D32 3.06061 -0.00002 0.00010 -0.00409 -0.00398 3.05663 D33 0.84439 -0.00005 -0.00008 -0.00201 -0.00209 0.84230 D34 -2.30462 -0.00006 -0.00023 -0.00207 -0.00230 -2.30692 D35 -2.21643 0.00010 0.00067 0.00469 0.00536 -2.21107 D36 0.91774 0.00009 0.00052 0.00463 0.00515 0.92289 D37 0.00667 -0.00007 -0.00042 -0.00100 -0.00142 0.00525 D38 2.17672 0.00008 -0.00038 0.00122 0.00084 2.17756 D39 -1.91708 -0.00001 -0.00024 -0.00098 -0.00122 -1.91830 D40 3.11780 0.00001 0.00098 0.00021 0.00119 3.11899 D41 -0.99534 0.00016 0.00101 0.00244 0.00345 -0.99189 D42 1.19405 0.00008 0.00115 0.00024 0.00139 1.19544 D43 2.72230 0.00004 -0.00003 0.00013 0.00010 2.72241 D44 0.63724 0.00009 -0.00000 0.00144 0.00143 0.63868 D45 -1.22032 0.00019 0.00005 0.00117 0.00122 -1.21910 D46 -1.59040 -0.00003 -0.00020 -0.00002 -0.00021 -1.59062 D47 2.60772 0.00002 -0.00017 0.00129 0.00111 2.60884 D48 0.75016 0.00011 -0.00012 0.00102 0.00090 0.75106 D49 0.60240 -0.00007 -0.00005 -0.00125 -0.00129 0.60111 D50 -1.48266 -0.00002 -0.00002 0.00006 0.00004 -1.48263 D51 2.94296 0.00008 0.00003 -0.00021 -0.00018 2.94278 D52 -1.05447 -0.00032 0.00013 -0.00404 -0.00391 -1.05839 D53 3.08800 -0.00011 0.00009 -0.00194 -0.00185 3.08615 D54 0.86560 -0.00027 0.00029 -0.00392 -0.00363 0.86197 D55 1.27514 -0.00007 -0.00002 -0.00073 -0.00075 1.27438 D56 -1.75173 -0.00010 0.00032 -0.00358 -0.00326 -1.75499 D57 -2.69326 -0.00003 0.00010 -0.00028 -0.00018 -2.69344 D58 0.56307 -0.00007 0.00045 -0.00313 -0.00268 0.56038 D59 -0.55355 0.00014 -0.00013 0.00211 0.00198 -0.55157 D60 2.70277 0.00010 0.00022 -0.00074 -0.00052 2.70225 D61 1.05187 0.00032 -0.00015 0.00388 0.00373 1.05559 D62 -3.08978 0.00011 -0.00011 0.00183 0.00173 -3.08805 D63 -0.86715 0.00027 -0.00031 0.00401 0.00371 -0.86345 D64 1.75868 0.00012 -0.00026 0.00384 0.00358 1.76226 D65 -1.27063 0.00006 0.00009 0.00029 0.00039 -1.27025 D66 -2.69496 -0.00010 -0.00015 0.00100 0.00085 -2.69411 D67 0.55891 -0.00016 0.00021 -0.00254 -0.00234 0.55657 D68 -0.55583 0.00009 -0.00040 0.00362 0.00322 -0.55261 D69 2.69804 0.00003 -0.00004 0.00008 0.00003 2.69807 D70 -0.00306 0.00001 -0.00005 0.00026 0.00021 -0.00285 D71 3.01971 0.00007 -0.00039 0.00334 0.00295 3.02266 D72 -3.02843 -0.00007 0.00031 -0.00354 -0.00323 -3.03167 D73 -0.00566 -0.00001 -0.00003 -0.00046 -0.00049 -0.00615 D74 3.13886 -0.00001 -0.00014 -0.00036 -0.00050 3.13836 D75 -0.01258 -0.00003 -0.00009 -0.00121 -0.00129 -0.01387 D76 0.00481 -0.00001 0.00001 -0.00029 -0.00029 0.00452 D77 3.13655 -0.00003 0.00006 -0.00114 -0.00108 3.13547 D78 -3.13142 0.00001 0.00014 0.00038 0.00051 -3.13091 D79 0.00173 0.00001 0.00019 0.00005 0.00024 0.00197 D80 0.00263 0.00001 -0.00001 0.00031 0.00030 0.00292 D81 3.13578 -0.00000 0.00004 -0.00002 0.00002 3.13581 D82 -0.00781 0.00000 0.00001 0.00005 0.00006 -0.00775 D83 3.13645 -0.00001 -0.00000 -0.00022 -0.00022 3.13622 D84 -3.13944 0.00002 -0.00005 0.00091 0.00086 -3.13858 D85 0.00481 0.00001 -0.00006 0.00063 0.00058 0.00539 D86 0.00340 0.00000 -0.00002 0.00017 0.00015 0.00355 D87 -3.13862 0.00000 -0.00002 0.00005 0.00004 -3.13859 D88 -3.14088 0.00001 -0.00001 0.00044 0.00044 -3.14044 D89 0.00029 0.00001 -0.00001 0.00033 0.00032 0.00061 D90 0.00416 -0.00000 0.00001 -0.00015 -0.00015 0.00401 D91 -3.14090 0.00000 0.00001 0.00012 0.00012 -3.14077 D92 -3.13700 -0.00000 0.00001 -0.00004 -0.00003 -3.13703 D93 0.00113 0.00001 0.00001 0.00023 0.00024 0.00137 D94 -0.00712 -0.00000 0.00001 -0.00008 -0.00008 -0.00720 D95 -3.14018 0.00001 -0.00005 0.00025 0.00020 -3.13998 D96 3.13791 -0.00001 0.00001 -0.00035 -0.00034 3.13757 D97 0.00486 -0.00000 -0.00004 -0.00002 -0.00007 0.00479 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000169 0.000300 YES Maximum Displacement 0.009896 0.001800 NO RMS Displacement 0.002430 0.001200 NO Predicted change in Energy=-1.201299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009834 -0.030310 -0.037115 2 6 0 0.011385 -0.066836 1.471537 3 8 0 0.979494 -0.069763 2.204486 4 7 0 -1.325240 -0.063889 1.904634 5 6 0 -2.246382 -0.032518 0.843969 6 8 0 -3.453395 -0.002360 0.972894 7 6 0 -1.465671 -0.004481 -0.446580 8 1 0 -1.765828 -0.823528 -1.100479 9 6 0 -1.546725 1.363461 -1.210246 10 1 0 -2.349772 1.447663 -1.937464 11 8 0 -0.259091 1.365155 -1.854056 12 6 0 0.518572 1.324956 -0.643688 13 1 0 1.582708 1.372435 -0.858779 14 6 0 -0.100346 2.434819 0.178572 15 1 0 0.393969 2.997767 0.960133 16 6 0 -1.396474 2.457414 -0.174800 17 1 0 -2.201641 3.038983 0.255930 18 6 0 -1.708509 0.004970 3.271635 19 6 0 -1.128670 0.967589 4.099574 20 6 0 -1.510637 1.033635 5.438345 21 6 0 -2.469408 0.152098 5.941330 22 6 0 -3.045566 -0.802850 5.101552 23 6 0 -2.664847 -0.884208 3.763129 24 1 0 -3.106565 -1.620727 3.101473 25 1 0 -3.791700 -1.489484 5.488174 26 1 0 -2.765987 0.208772 6.983670 27 1 0 -1.059394 1.776811 6.087834 28 1 0 -0.383177 1.645293 3.699127 29 1 0 0.576560 -0.867423 -0.445025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509094 0.000000 3 O 2.442657 1.214273 0.000000 4 N 2.356679 1.405044 2.324166 0.000000 5 C 2.422152 2.343615 3.501239 1.405168 0.000000 6 O 3.607611 3.501072 4.601290 2.323999 1.214254 7 C 1.531484 2.421725 3.607111 2.356153 1.508579 8 H 2.216509 3.216572 4.362081 3.130794 2.153487 9 C 2.396187 3.415467 4.482891 3.433491 2.580325 10 H 3.370975 4.414754 5.526513 4.253959 3.152458 11 O 2.306712 3.630885 4.479381 4.160120 3.630724 12 C 1.569551 2.582344 3.204651 3.438383 3.420647 13 H 2.262025 3.157677 3.439098 4.260943 4.419860 14 C 2.476998 2.818247 3.397545 3.274629 3.337061 15 H 3.211123 3.130446 3.361695 3.636137 4.020892 16 C 2.861019 3.326309 4.206288 3.268959 2.821346 17 H 3.794345 4.002660 4.856006 3.621341 3.127604 18 C 3.728508 2.490691 2.893052 1.421382 2.486820 19 C 4.405018 3.045708 3.018578 2.433177 3.584475 20 C 5.781390 4.388981 4.228012 3.704868 4.773499 21 C 6.474698 5.116768 5.090005 4.201272 5.105577 22 C 6.028116 4.802466 5.013135 3.704845 4.399901 23 C 4.724925 3.616865 4.046469 2.433408 3.069526 24 H 4.700223 3.846151 4.461609 2.651280 2.891133 25 H 6.863648 5.711459 5.963431 4.577937 5.106800 26 H 7.553394 6.178460 6.078389 5.286464 6.166372 27 H 6.474869 5.084860 4.758917 4.577992 5.672807 28 H 4.113588 2.837115 2.651837 2.651224 3.799804 29 H 1.090104 2.152573 2.796163 3.127843 3.213653 6 7 8 9 10 6 O 0.000000 7 C 2.442531 0.000000 8 H 2.796619 1.090190 0.000000 9 C 3.204210 1.568765 2.200676 0.000000 10 H 3.433764 2.261214 2.489948 1.086655 0.000000 11 O 4.479434 2.304936 2.761968 1.439617 2.093971 12 C 4.489057 2.396555 3.169089 2.141944 3.149017 13 H 5.532397 3.370225 4.011653 3.149121 4.078433 14 C 4.220632 2.864457 3.876419 2.273464 3.242222 15 H 4.878845 3.801394 4.849035 3.338831 4.281005 16 C 3.405674 2.477818 3.428977 1.513755 2.243960 17 H 3.366109 3.209025 4.116888 2.320767 2.713893 18 C 2.885982 3.726148 4.450289 4.686036 5.443096 19 C 4.015131 4.661117 5.536662 5.340943 6.177976 20 C 4.978739 5.975956 6.802234 6.656865 7.434926 21 C 5.067291 6.468184 7.143805 7.311893 7.985499 22 C 4.225272 5.823679 6.332720 6.839461 7.422714 23 C 3.030656 4.464706 4.946373 5.571057 6.167143 24 H 2.696340 4.230066 4.482131 5.470777 5.947994 25 H 4.765894 6.544995 6.925172 7.618927 8.114560 26 H 6.053638 7.546185 8.210933 8.364219 9.016358 27 H 5.921090 6.785030 7.676761 7.326003 8.135037 28 H 4.424177 4.591343 5.571626 5.053238 5.973082 29 H 4.358826 2.217065 2.432761 3.173444 4.018758 11 12 13 14 15 11 O 0.000000 12 C 1.439224 0.000000 13 H 2.093526 1.086694 0.000000 14 C 2.302381 1.513594 2.244421 0.000000 15 H 3.318369 2.320790 2.713531 1.082633 0.000000 16 C 2.303600 2.273702 3.243537 1.343627 2.187634 17 H 3.320729 3.338676 4.282669 2.187793 2.689757 18 C 5.497602 4.693827 5.455491 4.249399 4.326695 19 C 6.029921 5.033851 5.665751 4.310971 4.036847 20 C 7.406443 6.418231 7.024054 5.622939 5.247830 21 C 8.192989 7.325714 8.009391 6.635710 6.411636 22 C 7.800332 7.087907 7.853556 6.587303 6.589874 23 C 6.511534 5.868101 6.670547 5.517396 5.681802 24 H 6.448323 5.987061 6.828755 5.833366 6.178152 25 H 8.633461 8.006201 8.795377 7.564267 7.626166 26 H 9.258896 8.379188 9.042636 7.640045 7.351653 27 H 7.992720 6.928748 7.443095 6.022634 5.467752 28 H 5.561629 4.447000 4.971284 3.619068 3.152020 29 H 2.769131 2.202125 2.490078 3.428101 4.116734 16 17 18 19 20 16 C 0.000000 17 H 1.082609 0.000000 18 C 4.241434 4.306146 0.000000 19 C 4.534487 4.496169 1.395827 0.000000 20 C 5.792027 5.599672 2.406645 1.393761 0.000000 21 C 6.623649 6.381973 2.779908 2.419643 1.396189 22 C 6.417844 6.241149 2.406012 2.795158 2.417047 23 C 5.318129 5.282654 1.395273 2.429442 2.795831 24 H 5.503600 5.534338 2.150908 3.407001 3.879896 25 H 7.306463 7.100119 3.389119 3.880355 3.401744 26 H 7.627297 7.320592 3.865100 3.402149 2.155071 27 H 6.308521 6.075271 3.389948 2.147747 1.085250 28 H 4.085784 4.135794 2.151723 1.084158 2.161057 29 H 3.875620 4.844558 4.449288 5.189263 6.525676 21 22 23 24 25 21 C 0.000000 22 C 1.396106 0.000000 23 C 2.420059 1.393895 0.000000 24 H 3.407883 2.161703 1.084142 0.000000 25 H 2.156061 1.085200 2.147542 2.486560 0.000000 26 H 1.085193 2.154973 3.402457 4.305173 2.484486 27 H 2.156223 3.401806 3.881077 4.965131 4.300439 28 H 3.407266 3.879241 3.407123 4.294289 4.964428 29 H 7.148627 6.624838 5.311832 5.168222 7.394018 26 27 28 29 26 H 0.000000 27 H 2.484699 0.000000 28 H 4.304602 2.486059 0.000000 29 H 8.216831 7.235092 4.940529 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 1.856704 -0.381012 -1.123962 2 6 0 0.433304 -0.872027 -1.022966 3 8 0 0.014940 -1.974285 -1.313583 4 7 0 -0.346071 0.170040 -0.493043 5 6 0 0.398826 1.330432 -0.222644 6 8 0 -0.053286 2.349816 0.257839 7 6 0 1.834231 1.057046 -0.597721 8 1 0 2.199652 1.801257 -1.305629 9 6 0 2.803677 0.947809 0.630800 10 1 0 3.279105 1.875748 0.936931 11 8 0 3.768143 0.017779 0.104162 12 6 0 2.840838 -1.062138 -0.108561 13 1 0 3.349556 -1.950705 -0.472646 14 6 0 2.119116 -1.138631 1.219684 15 1 0 1.636564 -2.016239 1.630830 16 6 0 2.093427 0.122535 1.682430 17 1 0 1.581066 0.509488 2.554092 18 6 0 -1.722766 0.034295 -0.166528 19 6 0 -2.144608 -1.061744 0.587847 20 6 0 -3.495000 -1.188371 0.908746 21 6 0 -4.412311 -0.223828 0.487390 22 6 0 -3.976783 0.870436 -0.262284 23 6 0 -2.630146 1.002924 -0.596884 24 1 0 -2.280386 1.849177 -1.177305 25 1 0 -4.686257 1.622852 -0.591185 26 1 0 -5.462415 -0.324810 0.741804 27 1 0 -3.829337 -2.041156 1.490763 28 1 0 -1.424129 -1.806158 0.907465 29 1 0 2.229656 -0.482564 -2.143237 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0446377 0.3094517 0.2829680 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 1311.8966307967 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= 1.05D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 7.98D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306969.kestrel.chem.wisc.edu/Gau-113656.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000480 0.000011 -0.000119 Ang= -0.06 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) = -815.802511976 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 0.19157590D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20318318582 words. Actual scratch disk usage= 16085055990 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 = 0.1308355734D+00 E2= -0.3826264519D+00 alpha-beta T2 = 0.6669116050D+00 E2= -0.2066484703D+01 beta-beta T2 = 0.1308355734D+00 E2= -0.3826264519D+00 ANorm= 0.1388734226D+01 E2 = -0.2831737607D+01 EUMP2 = -0.81863424958277D+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=2.71D-03 Max=6.93D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.79D-04 Max=1.73D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-04 Max=7.42D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.56D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=6.17D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.17D-06 Max=3.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.59D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-06 Max=5.80D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.10D-07 Max=1.83D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=3.94D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.64D-08 Max=7.69D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-08 Max=2.50D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.63D-09 Max=9.85D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.83D-09 Max=3.54D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=6.00D-10 Max=1.36D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.96D-10 Max=5.31D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.27D-11 Max=2.15D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.04D-11 Max=9.81D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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 -0.000105385 -0.000248979 0.000082578 2 6 0.000103547 0.000145929 0.000286372 3 8 -0.000176377 -0.000047070 -0.000188753 4 7 0.000155575 -0.000206278 -0.000154426 5 6 -0.000350844 0.000118729 0.000098422 6 8 0.000289475 -0.000028581 -0.000046601 7 6 0.000032312 -0.000250361 0.000174325 8 1 -0.000026552 0.000098249 -0.000046060 9 6 0.000045733 0.000119644 0.000013693 10 1 0.000009822 -0.000039390 0.000025044 11 8 0.000049762 0.000270833 -0.000107703 12 6 -0.000024427 0.000133904 -0.000031439 13 1 -0.000028103 -0.000041840 0.000010942 14 6 -0.000153962 -0.000133836 -0.000116941 15 1 -0.000007705 0.000032230 -0.000030157 16 6 0.000184588 -0.000118715 -0.000046064 17 1 0.000016886 0.000021793 -0.000008542 18 6 -0.000052495 0.000100393 0.000154495 19 6 -0.000079779 -0.000010171 0.000080404 20 6 -0.000029125 -0.000067592 -0.000104363 21 6 -0.000028358 -0.000032266 0.000003044 22 6 0.000004733 0.000019422 -0.000020734 23 6 0.000116798 0.000088057 0.000008472 24 1 0.000000554 -0.000008078 -0.000017150 25 1 0.000003547 0.000005873 0.000001973 26 1 -0.000002640 0.000001220 0.000004202 27 1 -0.000003524 -0.000000850 -0.000003984 28 1 0.000023068 -0.000000537 0.000004395 29 1 0.000032875 0.000078266 -0.000025444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350844 RMS 0.000108787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292777 RMS 0.000056790 Search for a local minimum. Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-05 DEPred=-1.20D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 5.8249D-01 6.2596D-02 Trust test= 1.07D+00 RLast= 2.09D-02 DXMaxT set to 3.46D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00504 0.00976 0.01090 0.01145 0.01173 Eigenvalues --- 0.01330 0.01655 0.01913 0.02043 0.02185 Eigenvalues --- 0.02206 0.02209 0.02211 0.02216 0.02217 Eigenvalues --- 0.02220 0.02221 0.02860 0.03140 0.03228 Eigenvalues --- 0.04244 0.04439 0.04628 0.05037 0.05218 Eigenvalues --- 0.06683 0.06878 0.07268 0.07524 0.08172 Eigenvalues --- 0.11530 0.13317 0.13431 0.15459 0.15645 Eigenvalues --- 0.15978 0.15998 0.16000 0.16002 0.16005 Eigenvalues --- 0.16215 0.21311 0.21810 0.21994 0.22192 Eigenvalues --- 0.23462 0.24147 0.24865 0.24991 0.25002 Eigenvalues --- 0.25747 0.27053 0.27599 0.29626 0.30577 Eigenvalues --- 0.30808 0.33344 0.34371 0.34882 0.34917 Eigenvalues --- 0.35407 0.35418 0.35605 0.35613 0.35653 Eigenvalues --- 0.35866 0.35946 0.35981 0.36254 0.40050 Eigenvalues --- 0.40485 0.42843 0.42960 0.43251 0.46663 Eigenvalues --- 0.47008 0.47230 0.47483 0.51409 0.95923 Eigenvalues --- 1.01973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.07295158D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20590 -0.21524 0.01032 -0.00099 Iteration 1 RMS(Cart)= 0.00161878 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85177 0.00010 0.00006 0.00029 0.00035 2.85213 R2 2.89409 -0.00004 0.00034 -0.00042 -0.00008 2.89401 R3 2.96602 0.00018 0.00016 0.00066 0.00082 2.96684 R4 2.06000 -0.00003 -0.00013 -0.00006 -0.00019 2.05981 R5 2.29464 -0.00025 -0.00015 -0.00019 -0.00034 2.29430 R6 2.65515 -0.00006 -0.00001 -0.00013 -0.00014 2.65501 R7 2.65538 0.00001 0.00002 0.00003 0.00005 2.65544 R8 2.68602 0.00013 0.00020 0.00023 0.00043 2.68646 R9 2.29461 -0.00029 -0.00015 -0.00023 -0.00038 2.29423 R10 2.85080 0.00001 0.00004 0.00002 0.00006 2.85086 R11 2.06016 -0.00004 -0.00013 -0.00007 -0.00020 2.05996 R12 2.96454 0.00016 0.00016 0.00055 0.00071 2.96525 R13 2.05348 -0.00003 -0.00003 -0.00006 -0.00009 2.05339 R14 2.72048 0.00002 0.00006 0.00008 0.00014 2.72063 R15 2.86058 -0.00015 0.00013 -0.00054 -0.00041 2.86018 R16 2.71974 0.00000 0.00006 0.00005 0.00011 2.71985 R17 2.05355 -0.00003 -0.00003 -0.00008 -0.00011 2.05344 R18 2.86028 -0.00014 0.00012 -0.00052 -0.00040 2.85988 R19 2.04588 -0.00001 -0.00007 0.00000 -0.00007 2.04581 R20 2.53909 -0.00020 -0.00033 -0.00020 -0.00053 2.53856 R21 2.04584 -0.00000 -0.00007 0.00002 -0.00005 2.04578 R22 2.63773 -0.00005 -0.00010 -0.00007 -0.00017 2.63756 R23 2.63668 -0.00011 -0.00013 -0.00021 -0.00034 2.63634 R24 2.63383 -0.00006 -0.00020 -0.00005 -0.00025 2.63357 R25 2.04876 0.00002 -0.00009 0.00008 -0.00001 2.04876 R26 2.63842 -0.00001 -0.00013 0.00003 -0.00010 2.63832 R27 2.05082 -0.00000 -0.00008 0.00002 -0.00005 2.05077 R28 2.63826 -0.00008 -0.00015 -0.00010 -0.00026 2.63800 R29 2.05072 0.00001 -0.00006 0.00004 -0.00002 2.05069 R30 2.63408 -0.00004 -0.00017 -0.00003 -0.00020 2.63388 R31 2.05073 -0.00001 -0.00007 0.00001 -0.00006 2.05067 R32 2.04873 0.00001 -0.00008 0.00007 -0.00001 2.04873 A1 1.84282 -0.00000 -0.00007 0.00005 -0.00002 1.84280 A2 1.98987 0.00003 -0.00003 0.00008 0.00005 1.98992 A3 1.93367 0.00001 0.00004 0.00027 0.00031 1.93398 A4 1.76643 -0.00003 0.00002 -0.00013 -0.00011 1.76632 A5 1.99740 0.00003 0.00037 0.00028 0.00065 1.99805 A6 1.92832 -0.00004 -0.00030 -0.00055 -0.00085 1.92747 A7 2.21970 -0.00004 -0.00017 -0.00008 -0.00024 2.21946 A8 1.88297 -0.00001 0.00006 -0.00011 -0.00005 1.88292 A9 2.18022 0.00006 0.00012 0.00021 0.00033 2.18055 A10 1.97250 0.00001 0.00003 0.00004 0.00006 1.97256 A11 2.15684 0.00015 -0.00001 0.00058 0.00057 2.15741 A12 2.15090 -0.00016 -0.00011 -0.00064 -0.00076 2.15014 A13 2.17979 0.00001 0.00013 0.00002 0.00016 2.17994 A14 1.88273 0.00001 0.00004 -0.00004 0.00000 1.88274 A15 2.22031 -0.00002 -0.00015 -0.00000 -0.00015 2.22016 A16 1.84373 -0.00001 -0.00004 0.00006 0.00002 1.84375 A17 1.99650 0.00004 0.00037 0.00047 0.00085 1.99734 A18 1.76668 -0.00002 -0.00000 -0.00009 -0.00010 1.76659 A19 1.93549 0.00000 0.00006 0.00020 0.00026 1.93575 A20 1.98877 0.00002 -0.00003 0.00012 0.00009 1.98886 A21 1.92720 -0.00004 -0.00033 -0.00073 -0.00106 1.92614 A22 2.01698 -0.00002 -0.00011 -0.00036 -0.00047 2.01651 A23 1.74418 0.00009 -0.00064 0.00119 0.00055 1.74473 A24 1.86717 -0.00001 0.00015 0.00002 0.00017 1.86734 A25 1.94080 -0.00003 0.00017 -0.00008 0.00009 1.94088 A26 2.06590 0.00002 0.00012 -0.00001 0.00011 2.06601 A27 1.78879 -0.00004 0.00023 -0.00059 -0.00036 1.78843 A28 1.67816 -0.00007 0.00020 -0.00051 -0.00032 1.67785 A29 1.74568 0.00009 -0.00063 0.00132 0.00069 1.74637 A30 2.01708 -0.00002 -0.00011 -0.00031 -0.00042 2.01667 A31 1.86572 -0.00002 0.00009 -0.00012 -0.00003 1.86569 A32 1.94061 -0.00003 0.00018 -0.00014 0.00004 1.94065 A33 1.78794 -0.00004 0.00026 -0.00066 -0.00041 1.78753 A34 2.06679 0.00003 0.00013 0.00007 0.00020 2.06699 A35 2.19785 0.00000 0.00013 0.00012 0.00025 2.19810 A36 1.83787 0.00003 0.00012 -0.00005 0.00007 1.83793 A37 2.24153 -0.00003 -0.00018 0.00002 -0.00016 2.24137 A38 1.83744 0.00003 0.00014 -0.00007 0.00006 1.83750 A39 2.19758 0.00000 0.00012 0.00014 0.00025 2.19783 A40 2.24188 -0.00003 -0.00020 0.00003 -0.00017 2.24171 A41 2.08502 0.00021 -0.00001 0.00089 0.00088 2.08590 A42 2.08602 -0.00019 0.00007 -0.00081 -0.00075 2.08527 A43 2.11213 -0.00002 -0.00006 -0.00008 -0.00014 2.11199 A44 2.08126 -0.00003 0.00006 -0.00017 -0.00011 2.08116 A45 2.09168 0.00002 -0.00001 0.00010 0.00010 2.09178 A46 2.11019 0.00001 -0.00005 0.00006 0.00001 2.11020 A47 2.09939 0.00005 -0.00004 0.00028 0.00024 2.09963 A48 2.08674 -0.00003 0.00004 -0.00016 -0.00013 2.08662 A49 2.09705 -0.00002 0.00001 -0.00012 -0.00011 2.09694 A50 2.09275 -0.00004 0.00003 -0.00019 -0.00017 2.09258 A51 2.09524 0.00002 -0.00000 0.00007 0.00007 2.09531 A52 2.09520 0.00002 -0.00002 0.00012 0.00010 2.09530 A53 2.09992 -0.00002 -0.00001 -0.00010 -0.00011 2.09981 A54 2.09698 0.00000 -0.00000 0.00001 0.00001 2.09698 A55 2.08628 0.00002 0.00001 0.00009 0.00010 2.08638 A56 2.08088 0.00006 0.00002 0.00026 0.00028 2.08117 A57 2.09118 -0.00004 -0.00003 -0.00019 -0.00022 2.09096 A58 2.11109 -0.00002 0.00001 -0.00007 -0.00006 2.11102 D1 -3.11549 -0.00001 -0.00034 -0.00009 -0.00043 -3.11593 D2 0.00074 0.00003 0.00056 0.00069 0.00125 0.00200 D3 -1.19226 -0.00003 -0.00038 -0.00018 -0.00056 -1.19281 D4 1.92398 0.00001 0.00052 0.00061 0.00113 1.92511 D5 0.99596 -0.00005 -0.00078 -0.00063 -0.00140 0.99456 D6 -2.17099 -0.00001 0.00012 0.00016 0.00028 -2.17071 D7 -0.00360 -0.00000 -0.00006 -0.00041 -0.00047 -0.00407 D8 -2.13724 -0.00003 -0.00033 -0.00099 -0.00133 -2.13857 D9 2.07387 0.00001 -0.00011 -0.00029 -0.00040 2.07347 D10 -2.08184 -0.00002 -0.00000 -0.00046 -0.00047 -2.08230 D11 2.06770 -0.00005 -0.00028 -0.00105 -0.00133 2.06638 D12 -0.00437 -0.00000 -0.00006 -0.00034 -0.00040 -0.00477 D13 2.12766 0.00002 0.00017 0.00014 0.00031 2.12797 D14 -0.00598 -0.00000 -0.00011 -0.00044 -0.00055 -0.00653 D15 -2.07805 0.00004 0.00011 0.00026 0.00037 -2.07768 D16 -2.60080 0.00001 -0.00011 0.00063 0.00053 -2.60027 D17 1.59785 -0.00001 0.00014 0.00009 0.00023 1.59808 D18 -0.74379 -0.00001 -0.00004 0.00037 0.00034 -0.74346 D19 -0.63140 0.00000 -0.00020 0.00065 0.00046 -0.63094 D20 -2.71593 -0.00001 0.00005 0.00011 0.00015 -2.71577 D21 1.22561 -0.00002 -0.00013 0.00039 0.00026 1.22588 D22 1.49134 0.00000 0.00011 0.00065 0.00076 1.49210 D23 -0.59319 -0.00001 0.00035 0.00011 0.00046 -0.59274 D24 -2.93484 -0.00001 0.00018 0.00039 0.00057 -2.93427 D25 0.00275 -0.00004 -0.00091 -0.00075 -0.00166 0.00109 D26 -3.05869 -0.00001 0.00046 -0.00036 0.00010 -3.05860 D27 3.11970 -0.00001 -0.00004 0.00000 -0.00003 3.11967 D28 0.05826 0.00002 0.00133 0.00039 0.00172 0.05999 D29 -3.11967 0.00002 -0.00014 0.00115 0.00100 -3.11867 D30 -0.00512 0.00004 0.00087 0.00048 0.00135 -0.00377 D31 -0.05792 0.00001 -0.00150 0.00082 -0.00068 -0.05859 D32 3.05663 0.00003 -0.00049 0.00016 -0.00033 3.05630 D33 0.84230 0.00001 -0.00043 0.00095 0.00052 0.84282 D34 -2.30692 -0.00000 -0.00048 0.00059 0.00011 -2.30682 D35 -2.21107 0.00003 0.00107 0.00134 0.00241 -2.20866 D36 0.92289 0.00002 0.00102 0.00098 0.00200 0.92488 D37 0.00525 -0.00002 -0.00046 -0.00001 -0.00047 0.00478 D38 2.17756 0.00003 0.00001 0.00073 0.00073 2.17829 D39 -1.91830 -0.00000 -0.00042 0.00001 -0.00041 -1.91870 D40 3.11899 0.00000 0.00059 -0.00070 -0.00011 3.11888 D41 -0.99189 0.00005 0.00106 0.00004 0.00110 -0.99079 D42 1.19544 0.00002 0.00063 -0.00068 -0.00005 1.19540 D43 2.72241 0.00002 0.00003 0.00044 0.00047 2.72288 D44 0.63868 0.00000 0.00030 -0.00007 0.00023 0.63890 D45 -1.21910 0.00002 0.00024 0.00013 0.00037 -1.21873 D46 -1.59062 0.00001 -0.00003 0.00050 0.00047 -1.59015 D47 2.60884 -0.00000 0.00023 0.00000 0.00023 2.60907 D48 0.75106 0.00001 0.00018 0.00020 0.00037 0.75143 D49 0.60111 0.00001 -0.00025 0.00028 0.00003 0.60113 D50 -1.48263 -0.00001 0.00001 -0.00023 -0.00021 -1.48284 D51 2.94278 0.00000 -0.00004 -0.00003 -0.00007 2.94271 D52 -1.05839 0.00005 -0.00080 0.00122 0.00042 -1.05796 D53 3.08615 0.00004 -0.00038 0.00100 0.00062 3.08677 D54 0.86197 0.00006 -0.00077 0.00144 0.00067 0.86264 D55 1.27438 0.00002 -0.00014 0.00029 0.00015 1.27453 D56 -1.75499 0.00002 -0.00066 -0.00050 -0.00116 -1.75615 D57 -2.69344 -0.00001 -0.00004 -0.00022 -0.00027 -2.69370 D58 0.56038 -0.00001 -0.00057 -0.00101 -0.00158 0.55880 D59 -0.55157 -0.00006 0.00042 -0.00080 -0.00037 -0.55194 D60 2.70225 -0.00006 -0.00010 -0.00158 -0.00168 2.70056 D61 1.05559 -0.00006 0.00076 -0.00143 -0.00068 1.05492 D62 -3.08805 -0.00004 0.00035 -0.00110 -0.00075 -3.08879 D63 -0.86345 -0.00005 0.00078 -0.00153 -0.00074 -0.86419 D64 1.76226 -0.00002 0.00073 0.00074 0.00147 1.76373 D65 -1.27025 -0.00002 0.00007 -0.00005 0.00002 -1.27022 D66 -2.69411 0.00006 0.00017 0.00189 0.00206 -2.69205 D67 0.55657 0.00006 -0.00049 0.00110 0.00062 0.55719 D68 -0.55261 0.00001 0.00068 0.00124 0.00192 -0.55069 D69 2.69807 0.00000 0.00002 0.00045 0.00047 2.69855 D70 -0.00285 0.00000 0.00004 -0.00018 -0.00014 -0.00299 D71 3.02266 0.00000 0.00061 0.00064 0.00125 3.02392 D72 -3.03167 -0.00001 -0.00067 -0.00100 -0.00167 -3.03333 D73 -0.00615 -0.00000 -0.00010 -0.00018 -0.00027 -0.00642 D74 3.13836 -0.00001 -0.00011 -0.00053 -0.00064 3.13772 D75 -0.01387 -0.00002 -0.00027 -0.00066 -0.00093 -0.01480 D76 0.00452 -0.00000 -0.00006 -0.00016 -0.00022 0.00431 D77 3.13547 -0.00001 -0.00021 -0.00029 -0.00050 3.13497 D78 -3.13091 0.00001 0.00011 0.00067 0.00078 -3.13013 D79 0.00197 0.00001 0.00005 0.00036 0.00041 0.00238 D80 0.00292 0.00001 0.00006 0.00030 0.00036 0.00329 D81 3.13581 0.00000 -0.00000 -0.00000 -0.00000 3.13580 D82 -0.00775 -0.00000 0.00001 -0.00005 -0.00004 -0.00779 D83 3.13622 0.00000 -0.00004 0.00005 0.00000 3.13623 D84 -3.13858 0.00000 0.00017 0.00008 0.00025 -3.13833 D85 0.00539 0.00000 0.00012 0.00018 0.00029 0.00568 D86 0.00355 0.00000 0.00003 0.00012 0.00015 0.00370 D87 -3.13859 0.00000 0.00001 0.00010 0.00011 -3.13848 D88 -3.14044 0.00000 0.00008 0.00002 0.00010 -3.14033 D89 0.00061 0.00000 0.00006 0.00001 0.00007 0.00068 D90 0.00401 0.00000 -0.00003 0.00003 0.00000 0.00401 D91 -3.14077 -0.00000 0.00003 -0.00003 -0.00001 -3.14078 D92 -3.13703 0.00000 -0.00000 0.00004 0.00004 -3.13700 D93 0.00137 -0.00000 0.00005 -0.00002 0.00003 0.00139 D94 -0.00720 -0.00001 -0.00002 -0.00023 -0.00025 -0.00745 D95 -3.13998 0.00000 0.00004 0.00008 0.00012 -3.13986 D96 3.13757 -0.00000 -0.00007 -0.00017 -0.00024 3.13733 D97 0.00479 0.00000 -0.00001 0.00014 0.00013 0.00492 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006851 0.001800 NO RMS Displacement 0.001619 0.001200 NO Predicted change in Energy=-1.536518D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009463 -0.030864 -0.037468 2 6 0 0.012073 -0.066712 1.471384 3 8 0 0.980746 -0.070255 2.203288 4 7 0 -1.324210 -0.064496 1.905305 5 6 0 -2.246107 -0.032097 0.845289 6 8 0 -3.452833 -0.001309 0.974879 7 6 0 -1.466290 -0.004400 -0.445844 8 1 0 -1.767912 -0.822432 -1.100159 9 6 0 -1.547162 1.363882 -1.209693 10 1 0 -2.351058 1.448166 -1.935890 11 8 0 -0.260198 1.365420 -1.855011 12 6 0 0.518484 1.324254 -0.645260 13 1 0 1.582437 1.370662 -0.861193 14 6 0 -0.098903 2.434600 0.177106 15 1 0 0.396658 2.998556 0.957099 16 6 0 -1.395130 2.457813 -0.174799 17 1 0 -2.199153 3.040849 0.256010 18 6 0 -1.707510 0.004817 3.272512 19 6 0 -1.129518 0.968253 4.100642 20 6 0 -1.512852 1.034165 5.438889 21 6 0 -2.471113 0.151878 5.941387 22 6 0 -3.045281 -0.803921 5.101440 23 6 0 -2.663011 -0.885221 3.763567 24 1 0 -3.103273 -1.622378 3.101656 25 1 0 -3.791026 -1.491229 5.487520 26 1 0 -2.768746 0.208658 6.983408 27 1 0 -1.063019 1.778013 6.088538 28 1 0 -0.384191 1.646513 3.700841 29 1 0 0.576133 -0.867743 -0.445673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509280 0.000000 3 O 2.442526 1.214093 0.000000 4 N 2.356731 1.404972 2.324145 0.000000 5 C 2.422160 2.343623 3.501171 1.405196 0.000000 6 O 3.607383 3.500910 4.601126 2.323944 1.214055 7 C 1.531443 2.421818 3.606969 2.356204 1.508610 8 H 2.216970 3.217498 4.362758 3.131158 2.153617 9 C 2.396354 3.415551 4.482802 3.434121 2.580743 10 H 3.370993 4.414608 5.526239 4.254097 3.152325 11 O 2.307767 3.631809 4.480056 4.161341 3.631599 12 C 1.569987 2.582909 3.205084 3.439408 3.421168 13 H 2.262089 3.158006 3.439378 4.261666 4.420132 14 C 2.477155 2.818516 3.397845 3.276206 3.337895 15 H 3.211926 3.131814 3.363294 3.639062 4.022631 16 C 2.860988 3.326164 4.206092 3.270154 2.822126 17 H 3.794672 4.002948 4.856194 3.623378 3.129290 18 C 3.728973 2.491214 2.894062 1.421611 2.486536 19 C 4.406752 3.047520 3.021864 2.433923 3.583963 20 C 5.782924 4.390720 4.231652 3.705247 4.772393 21 C 6.475598 5.118098 5.092942 4.201448 5.104380 22 C 6.028056 4.802937 5.014623 3.704607 4.398774 23 C 4.724395 3.616647 4.046677 2.432923 3.068872 24 H 4.698526 3.844902 4.460421 2.650154 2.890488 25 H 6.863081 5.711582 5.964491 4.577446 5.105502 26 H 7.554371 6.179902 6.081613 5.286627 6.165032 27 H 6.476898 5.086939 4.763217 4.578483 5.671672 28 H 4.116250 2.839479 2.655750 2.652384 3.799821 29 H 1.090005 2.152886 2.795835 3.127876 3.214020 6 7 8 9 10 6 O 0.000000 7 C 2.442297 0.000000 8 H 2.796244 1.090083 0.000000 9 C 3.204322 1.569141 2.200159 0.000000 10 H 3.433287 2.261195 2.488799 1.086607 0.000000 11 O 4.479860 2.305823 2.762192 1.439693 2.094059 12 C 4.489245 2.396752 3.169038 2.141740 3.148865 13 H 5.532396 3.370171 4.011435 3.148951 4.078402 14 C 4.221248 2.864705 3.876242 2.273126 3.241914 15 H 4.880377 3.802179 4.849497 3.338500 4.280541 16 C 3.406344 2.478109 3.428595 1.513540 2.243797 17 H 3.367968 3.209865 4.117051 2.320689 2.713695 18 C 2.885361 3.726183 4.450645 4.686463 5.442873 19 C 4.013507 4.661545 5.537367 5.341405 6.177556 20 C 4.976255 5.975856 6.802290 6.656841 7.433798 21 C 5.064923 6.467674 7.143329 7.311675 7.984127 22 C 4.223600 5.822783 6.331812 6.839162 7.421446 23 C 3.030165 4.463981 4.945804 5.571077 6.166508 24 H 2.696895 4.228749 4.480888 5.470555 5.947348 25 H 4.764260 6.543689 6.923713 7.618350 8.112988 26 H 6.050990 7.545566 8.210290 8.363834 9.014695 27 H 5.918337 6.785114 7.677015 7.325987 8.133836 28 H 4.422980 4.592542 5.573148 5.054278 5.973328 29 H 4.359041 2.217398 2.434123 3.173683 4.019033 11 12 13 14 15 11 O 0.000000 12 C 1.439284 0.000000 13 H 2.093563 1.086636 0.000000 14 C 2.301882 1.513381 2.244312 0.000000 15 H 3.317612 2.320707 2.713355 1.082597 0.000000 16 C 2.303151 2.273370 3.243292 1.343346 2.187258 17 H 3.320093 3.338344 4.282300 2.187421 2.689154 18 C 5.498859 4.695200 5.456813 4.251235 4.330258 19 C 6.031854 5.036490 5.668901 4.313522 4.041436 20 C 7.408093 6.420852 7.027452 5.625551 5.252761 21 C 8.194185 7.327761 8.011979 6.638157 6.416449 22 C 7.800958 7.089014 7.854781 6.589251 6.594038 23 C 6.512090 5.868683 6.670925 5.518927 5.685205 24 H 6.448145 5.986581 6.827763 5.834235 6.180750 25 H 8.633653 8.006861 8.796062 7.566003 7.630176 26 H 9.260052 8.381349 9.045486 7.642553 7.356610 27 H 7.994669 6.931889 7.447358 6.025417 5.472847 28 H 5.564340 4.450535 4.975527 3.622040 3.156875 29 H 2.769964 2.201819 2.489129 3.427681 4.116825 16 17 18 19 20 16 C 0.000000 17 H 1.082581 0.000000 18 C 4.242490 4.307957 0.000000 19 C 4.535277 4.496774 1.395737 0.000000 20 C 5.792592 5.600002 2.406374 1.393626 0.000000 21 C 6.624410 6.383074 2.779858 2.419646 1.396137 22 C 6.418770 6.243107 2.405965 2.795058 2.416769 23 C 5.319223 5.285088 1.395093 2.429112 2.795283 24 H 5.504623 5.537222 2.150607 3.406619 3.879345 25 H 7.307333 7.102288 3.389020 3.880220 3.401479 26 H 7.627939 7.321450 3.865038 3.402116 2.155057 27 H 6.308869 6.074862 3.389631 2.147525 1.085221 28 H 4.086660 4.135834 2.151699 1.084155 2.160939 29 H 3.875380 4.844756 4.449863 5.191252 6.527570 21 22 23 24 25 21 C 0.000000 22 C 1.395970 0.000000 23 C 2.419772 1.393788 0.000000 24 H 3.407592 2.161567 1.084139 0.000000 25 H 2.155914 1.085166 2.147482 2.486474 0.000000 26 H 1.085180 2.154899 3.402223 4.304950 2.484422 27 H 2.156084 3.401486 3.880500 4.964550 4.300139 28 H 3.407232 3.879138 3.406851 4.293959 4.964291 29 H 7.149816 6.624891 5.311314 5.166338 7.393483 26 27 28 29 26 H 0.000000 27 H 2.484587 0.000000 28 H 4.304507 2.485800 0.000000 29 H 8.218156 7.237593 4.943408 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 1.856961 -0.380211 -1.124211 2 6 0 0.433890 -0.872675 -1.022842 3 8 0 0.016736 -1.975034 -1.314065 4 7 0 -0.346495 0.169038 -0.493899 5 6 0 0.397584 1.329753 -0.222491 6 8 0 -0.055126 2.348496 0.258285 7 6 0 1.833268 1.057626 -0.597539 8 1 0 2.198746 1.802848 -1.304186 9 6 0 2.803021 0.948646 0.631244 10 1 0 3.277106 1.877131 0.937631 11 8 0 3.768849 0.019804 0.104797 12 6 0 2.842404 -1.060720 -0.108993 13 1 0 3.351804 -1.948502 -0.473864 14 6 0 2.121117 -1.138567 1.219166 15 1 0 1.640742 -2.017068 1.630860 16 6 0 2.093925 0.122108 1.682349 17 1 0 1.582033 0.507673 2.554867 18 6 0 -1.723278 0.032943 -0.166905 19 6 0 -2.145460 -1.061672 0.589179 20 6 0 -3.495747 -1.187029 0.910433 21 6 0 -4.412778 -0.222802 0.487918 22 6 0 -3.976897 0.869918 -0.263548 23 6 0 -2.630353 1.000985 -0.598639 24 1 0 -2.280223 1.846154 -1.180408 25 1 0 -4.686021 1.622180 -0.593447 26 1 0 -5.462839 -0.322898 0.742808 27 1 0 -3.830345 -2.038748 1.493806 28 1 0 -1.425391 -1.806127 0.909614 29 1 0 2.230242 -0.481869 -2.143249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0447464 0.3093330 0.2829239 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 1311.8294493119 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= 1.05D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 7.97D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306969.kestrel.chem.wisc.edu/Gau-113656.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000096 0.000010 -0.000118 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -815.802606050 A.U. after 11 cycles NFock= 11 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 0.19118402D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20318056737 words. Actual scratch disk usage= 16084528417 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 = 0.1308229960D+00 E2= -0.3826113031D+00 alpha-beta T2 = 0.6668510420D+00 E2= -0.2066422301D+01 beta-beta T2 = 0.1308229960D+00 E2= -0.3826113031D+00 ANorm= 0.1388703364D+01 E2 = -0.2831644907D+01 EUMP2 = -0.81863425095671D+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=2.71D-03 Max=6.85D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.79D-04 Max=1.72D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-04 Max=7.32D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.69D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.56D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.94D-05 Max=6.19D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.16D-06 Max=3.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.58D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-06 Max=5.79D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.09D-07 Max=1.83D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=3.93D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.63D-08 Max=7.67D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-08 Max=2.47D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.60D-09 Max=9.81D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.82D-09 Max=3.49D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.98D-10 Max=1.34D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.95D-10 Max=5.25D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.22D-11 Max=2.12D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.02D-11 Max=9.72D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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 -0.000138864 0.000004577 -0.000016981 2 6 0.000019532 -0.000034337 -0.000018534 3 8 -0.000015105 0.000040161 0.000026375 4 7 0.000094203 -0.000029721 -0.000007785 5 6 -0.000098234 0.000081239 0.000021703 6 8 0.000013029 -0.000018083 0.000003491 7 6 0.000130608 -0.000024376 0.000011473 8 1 0.000002043 -0.000015423 -0.000028474 9 6 0.000015935 0.000063470 0.000031846 10 1 -0.000007734 -0.000014928 -0.000005271 11 8 -0.000000272 -0.000036965 0.000019901 12 6 -0.000029740 0.000061954 0.000008490 13 1 0.000008751 -0.000015682 -0.000001625 14 6 0.000098681 -0.000023067 0.000023989 15 1 0.000009883 0.000004355 0.000015740 16 6 -0.000095690 -0.000018053 -0.000052137 17 1 -0.000015498 0.000002287 0.000007512 18 6 -0.000041215 -0.000053209 -0.000040541 19 6 0.000064557 0.000018433 -0.000158153 20 6 0.000053254 0.000101974 0.000109328 21 6 0.000005100 0.000015540 0.000022218 22 6 -0.000080942 -0.000050237 0.000114764 23 6 -0.000019536 -0.000037078 -0.000080993 24 1 -0.000004490 -0.000021328 -0.000013345 25 1 -0.000010264 -0.000015378 0.000003221 26 1 -0.000001819 0.000006511 0.000010307 27 1 0.000008045 0.000014675 0.000010742 28 1 0.000025429 0.000016487 -0.000011582 29 1 0.000010353 -0.000023799 -0.000005678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158153 RMS 0.000048142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236599 RMS 0.000036244 Search for a local minimum. Step number 6 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.37D-06 DEPred=-1.54D-06 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 8.51D-03 DXNew= 5.8249D-01 2.5541D-02 Trust test= 8.94D-01 RLast= 8.51D-03 DXMaxT set to 3.46D-01 ITU= 1 1 1 -1 1 0 Eigenvalues --- 0.00496 0.00755 0.00992 0.01099 0.01214 Eigenvalues --- 0.01345 0.01656 0.01910 0.02042 0.02173 Eigenvalues --- 0.02209 0.02210 0.02211 0.02216 0.02218 Eigenvalues --- 0.02220 0.02222 0.02846 0.03142 0.03496 Eigenvalues --- 0.04104 0.04452 0.04623 0.05047 0.05170 Eigenvalues --- 0.06745 0.06914 0.07267 0.07524 0.08188 Eigenvalues --- 0.11607 0.13317 0.13375 0.15472 0.15652 Eigenvalues --- 0.15977 0.15996 0.16001 0.16004 0.16006 Eigenvalues --- 0.16217 0.21723 0.21809 0.21924 0.22165 Eigenvalues --- 0.23388 0.23732 0.24850 0.24995 0.25084 Eigenvalues --- 0.26909 0.27053 0.29061 0.29776 0.30485 Eigenvalues --- 0.33332 0.33960 0.34541 0.34912 0.35138 Eigenvalues --- 0.35417 0.35511 0.35610 0.35630 0.35679 Eigenvalues --- 0.35866 0.35941 0.35985 0.36305 0.40044 Eigenvalues --- 0.40570 0.42890 0.42981 0.43169 0.46995 Eigenvalues --- 0.47193 0.47243 0.50484 0.56085 0.94562 Eigenvalues --- 1.01969 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.52965390D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02899 0.18910 -0.13856 -0.03562 -0.04392 Iteration 1 RMS(Cart)= 0.00244504 RMS(Int)= 0.00000381 Iteration 2 RMS(Cart)= 0.00000289 RMS(Int)= 0.00000356 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000356 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85213 -0.00004 0.00005 -0.00012 -0.00007 2.85206 R2 2.89401 -0.00007 0.00015 -0.00036 -0.00020 2.89380 R3 2.96684 0.00001 0.00059 -0.00036 0.00023 2.96708 R4 2.05981 0.00003 -0.00017 0.00015 -0.00002 2.05980 R5 2.29430 0.00000 0.00003 -0.00001 0.00002 2.29433 R6 2.65501 -0.00005 -0.00011 -0.00004 -0.00015 2.65486 R7 2.65544 0.00002 -0.00007 0.00007 0.00000 2.65544 R8 2.68646 -0.00004 0.00018 -0.00021 -0.00002 2.68644 R9 2.29423 -0.00001 0.00004 -0.00003 0.00000 2.29423 R10 2.85086 0.00004 -0.00000 0.00006 0.00006 2.85092 R11 2.05996 0.00003 -0.00017 0.00015 -0.00002 2.05994 R12 2.96525 0.00001 0.00058 -0.00032 0.00025 2.96550 R13 2.05339 0.00001 -0.00003 0.00003 0.00000 2.05339 R14 2.72063 -0.00001 0.00015 -0.00010 0.00005 2.72068 R15 2.86018 -0.00002 0.00009 -0.00025 -0.00016 2.86002 R16 2.71985 -0.00002 0.00015 -0.00013 0.00002 2.71987 R17 2.05344 0.00001 -0.00003 0.00003 0.00000 2.05345 R18 2.85988 -0.00001 0.00008 -0.00021 -0.00013 2.85975 R19 2.04581 0.00002 -0.00009 0.00012 0.00002 2.04584 R20 2.53856 0.00009 -0.00021 0.00029 0.00008 2.53863 R21 2.04578 0.00002 -0.00009 0.00011 0.00002 2.04580 R22 2.63756 0.00004 -0.00006 0.00010 0.00004 2.63760 R23 2.63634 0.00008 -0.00015 0.00019 0.00004 2.63638 R24 2.63357 0.00011 -0.00024 0.00033 0.00009 2.63366 R25 2.04876 0.00003 -0.00013 0.00018 0.00005 2.04880 R26 2.63832 0.00009 -0.00019 0.00030 0.00011 2.63843 R27 2.05077 0.00002 -0.00008 0.00010 0.00002 2.05079 R28 2.63800 0.00011 -0.00023 0.00033 0.00010 2.63810 R29 2.05069 0.00001 -0.00008 0.00009 0.00001 2.05071 R30 2.63388 0.00015 -0.00020 0.00037 0.00017 2.63405 R31 2.05067 0.00002 -0.00008 0.00011 0.00002 2.05069 R32 2.04873 0.00003 -0.00013 0.00017 0.00004 2.04877 A1 1.84280 0.00002 -0.00015 0.00018 0.00003 1.84283 A2 1.98992 -0.00005 -0.00055 -0.00011 -0.00066 1.98926 A3 1.93398 0.00001 0.00029 0.00001 0.00030 1.93428 A4 1.76632 0.00001 0.00002 0.00001 0.00003 1.76635 A5 1.99805 -0.00001 0.00034 -0.00006 0.00028 1.99833 A6 1.92747 0.00001 0.00002 -0.00004 -0.00001 1.92746 A7 2.21946 0.00004 -0.00021 0.00025 0.00002 2.21947 A8 1.88292 -0.00001 0.00027 -0.00026 0.00000 1.88292 A9 2.18055 -0.00003 -0.00002 0.00000 -0.00004 2.18051 A10 1.97256 0.00004 -0.00026 0.00029 0.00003 1.97259 A11 2.15741 -0.00009 0.00016 -0.00028 -0.00014 2.15727 A12 2.15014 0.00005 -0.00008 -0.00003 -0.00013 2.15001 A13 2.17994 0.00003 -0.00002 0.00010 0.00006 2.18000 A14 1.88274 -0.00006 0.00025 -0.00032 -0.00008 1.88266 A15 2.22016 0.00003 -0.00020 0.00024 0.00002 2.22018 A16 1.84375 0.00001 -0.00010 0.00011 0.00001 1.84376 A17 1.99734 -0.00002 0.00035 -0.00011 0.00025 1.99759 A18 1.76659 0.00001 0.00000 -0.00003 -0.00003 1.76656 A19 1.93575 0.00002 0.00034 0.00010 0.00044 1.93619 A20 1.98886 -0.00004 -0.00059 -0.00000 -0.00059 1.98826 A21 1.92614 0.00001 -0.00005 -0.00008 -0.00013 1.92602 A22 2.01651 -0.00000 -0.00012 -0.00005 -0.00017 2.01634 A23 1.74473 -0.00001 -0.00053 0.00056 0.00003 1.74476 A24 1.86734 -0.00001 0.00067 -0.00058 0.00009 1.86743 A25 1.94088 0.00000 0.00001 -0.00001 -0.00000 1.94088 A26 2.06601 -0.00000 -0.00002 0.00009 0.00006 2.06607 A27 1.78843 0.00002 -0.00009 0.00009 0.00000 1.78843 A28 1.67785 0.00001 0.00013 -0.00021 -0.00008 1.67777 A29 1.74637 -0.00002 -0.00050 0.00050 -0.00000 1.74637 A30 2.01667 -0.00000 -0.00011 -0.00005 -0.00016 2.01651 A31 1.86569 -0.00001 0.00059 -0.00056 0.00003 1.86572 A32 1.94065 0.00000 0.00001 0.00001 0.00002 1.94067 A33 1.78753 0.00002 -0.00008 0.00012 0.00003 1.78756 A34 2.06699 0.00000 0.00001 0.00008 0.00009 2.06709 A35 2.19810 0.00001 0.00033 -0.00016 0.00017 2.19827 A36 1.83793 -0.00002 0.00011 -0.00013 -0.00002 1.83792 A37 2.24137 0.00001 -0.00042 0.00029 -0.00013 2.24124 A38 1.83750 -0.00001 0.00011 -0.00013 -0.00002 1.83748 A39 2.19783 0.00000 0.00032 -0.00017 0.00015 2.19799 A40 2.24171 0.00001 -0.00044 0.00029 -0.00015 2.24156 A41 2.08590 -0.00024 -0.00000 -0.00049 -0.00049 2.08540 A42 2.08527 0.00018 0.00012 0.00024 0.00037 2.08564 A43 2.11199 0.00005 -0.00012 0.00025 0.00013 2.11211 A44 2.08116 0.00001 0.00009 -0.00010 -0.00000 2.08115 A45 2.09178 -0.00001 -0.00011 0.00008 -0.00003 2.09175 A46 2.11020 -0.00001 0.00002 0.00002 0.00003 2.11023 A47 2.09963 -0.00004 -0.00006 -0.00004 -0.00010 2.09952 A48 2.08662 0.00002 0.00012 -0.00003 0.00009 2.08670 A49 2.09694 0.00002 -0.00006 0.00007 0.00002 2.09696 A50 2.09258 0.00004 0.00006 0.00007 0.00012 2.09271 A51 2.09531 -0.00002 -0.00002 -0.00004 -0.00006 2.09525 A52 2.09530 -0.00002 -0.00004 -0.00003 -0.00006 2.09523 A53 2.09981 -0.00002 -0.00001 -0.00006 -0.00006 2.09975 A54 2.09698 0.00002 -0.00007 0.00011 0.00004 2.09702 A55 2.08638 0.00000 0.00008 -0.00005 0.00003 2.08641 A56 2.08117 -0.00004 0.00005 -0.00012 -0.00008 2.08109 A57 2.09096 0.00002 -0.00016 0.00011 -0.00004 2.09092 A58 2.11102 0.00002 0.00011 0.00001 0.00012 2.11114 D1 -3.11593 0.00003 0.00059 0.00061 0.00119 -3.11473 D2 0.00200 -0.00001 0.00013 0.00001 0.00014 0.00213 D3 -1.19281 0.00003 0.00027 0.00068 0.00095 -1.19187 D4 1.92511 -0.00000 -0.00019 0.00008 -0.00011 1.92500 D5 0.99456 0.00002 0.00010 0.00055 0.00065 0.99521 D6 -2.17071 -0.00002 -0.00036 -0.00004 -0.00040 -2.17111 D7 -0.00407 0.00000 -0.00009 0.00006 -0.00002 -0.00409 D8 -2.13857 -0.00003 -0.00066 -0.00007 -0.00074 -2.13931 D9 2.07347 -0.00004 -0.00077 0.00009 -0.00068 2.07279 D10 -2.08230 0.00004 0.00058 0.00011 0.00068 -2.08162 D11 2.06638 0.00001 -0.00000 -0.00003 -0.00003 2.06634 D12 -0.00477 0.00000 -0.00011 0.00013 0.00002 -0.00475 D13 2.12797 0.00002 0.00038 0.00017 0.00055 2.12852 D14 -0.00653 -0.00001 -0.00020 0.00004 -0.00017 -0.00670 D15 -2.07768 -0.00002 -0.00031 0.00020 -0.00011 -2.07779 D16 -2.60027 -0.00002 0.00027 -0.00012 0.00015 -2.60012 D17 1.59808 -0.00001 0.00064 -0.00043 0.00021 1.59828 D18 -0.74346 0.00000 0.00016 0.00004 0.00019 -0.74327 D19 -0.63094 -0.00000 -0.00012 0.00006 -0.00006 -0.63100 D20 -2.71577 0.00001 0.00025 -0.00025 -0.00000 -2.71578 D21 1.22588 0.00001 -0.00023 0.00022 -0.00002 1.22586 D22 1.49210 -0.00000 0.00029 -0.00002 0.00027 1.49237 D23 -0.59274 0.00001 0.00066 -0.00033 0.00033 -0.59241 D24 -2.93427 0.00001 0.00018 0.00013 0.00031 -2.93396 D25 0.00109 0.00001 -0.00013 -0.00009 -0.00022 0.00087 D26 -3.05860 0.00005 0.00274 0.00022 0.00296 -3.05563 D27 3.11967 -0.00002 -0.00057 -0.00067 -0.00124 3.11843 D28 0.05999 0.00002 0.00230 -0.00036 0.00194 0.06192 D29 -3.11867 0.00000 0.00031 -0.00037 -0.00006 -3.11872 D30 -0.00377 -0.00001 0.00007 0.00013 0.00020 -0.00357 D31 -0.05859 -0.00005 -0.00254 -0.00068 -0.00322 -0.06181 D32 3.05630 -0.00006 -0.00278 -0.00019 -0.00296 3.05334 D33 0.84282 -0.00002 -0.00059 -0.00024 -0.00083 0.84200 D34 -2.30682 -0.00002 -0.00085 -0.00035 -0.00120 -2.30802 D35 -2.20866 0.00003 0.00257 0.00009 0.00266 -2.20599 D36 0.92488 0.00002 0.00232 -0.00003 0.00229 0.92717 D37 0.00478 0.00000 0.00002 -0.00012 -0.00010 0.00468 D38 2.17829 0.00001 0.00059 -0.00012 0.00047 2.17877 D39 -1.91870 0.00001 0.00035 -0.00015 0.00020 -1.91851 D40 3.11888 -0.00001 -0.00023 0.00039 0.00016 3.11904 D41 -0.99079 -0.00000 0.00034 0.00039 0.00074 -0.99005 D42 1.19540 -0.00001 0.00010 0.00036 0.00046 1.19586 D43 2.72288 -0.00001 -0.00008 0.00004 -0.00004 2.72283 D44 0.63890 -0.00000 0.00031 -0.00029 0.00002 0.63892 D45 -1.21873 -0.00002 0.00042 -0.00044 -0.00002 -1.21875 D46 -1.59015 -0.00001 -0.00044 0.00015 -0.00029 -1.59043 D47 2.60907 0.00000 -0.00005 -0.00018 -0.00022 2.60884 D48 0.75143 -0.00001 0.00007 -0.00033 -0.00026 0.75117 D49 0.60113 -0.00000 -0.00047 0.00021 -0.00026 0.60088 D50 -1.48284 0.00000 -0.00008 -0.00012 -0.00020 -1.48303 D51 2.94271 -0.00001 0.00003 -0.00027 -0.00023 2.94248 D52 -1.05796 0.00000 -0.00068 0.00066 -0.00002 -1.05798 D53 3.08677 0.00001 -0.00023 0.00040 0.00017 3.08693 D54 0.86264 -0.00000 -0.00015 0.00024 0.00009 0.86273 D55 1.27453 -0.00001 -0.00031 0.00022 -0.00009 1.27444 D56 -1.75615 0.00000 -0.00024 0.00024 -0.00000 -1.75615 D57 -2.69370 -0.00001 0.00018 -0.00036 -0.00019 -2.69389 D58 0.55880 -0.00001 0.00024 -0.00034 -0.00010 0.55870 D59 -0.55194 0.00000 0.00010 -0.00025 -0.00014 -0.55208 D60 2.70056 0.00001 0.00016 -0.00022 -0.00006 2.70051 D61 1.05492 0.00000 0.00060 -0.00059 0.00001 1.05493 D62 -3.08879 -0.00001 0.00019 -0.00036 -0.00017 -3.08896 D63 -0.86419 0.00001 0.00015 -0.00017 -0.00002 -0.86422 D64 1.76373 -0.00000 0.00043 -0.00030 0.00012 1.76385 D65 -1.27022 0.00000 0.00029 -0.00034 -0.00005 -1.27028 D66 -2.69205 -0.00001 0.00003 0.00011 0.00014 -2.69191 D67 0.55719 -0.00001 -0.00011 0.00007 -0.00004 0.55715 D68 -0.55069 0.00001 -0.00002 0.00027 0.00025 -0.55044 D69 2.69855 0.00001 -0.00016 0.00023 0.00007 2.69862 D70 -0.00299 0.00000 0.00000 0.00011 0.00011 -0.00288 D71 3.02392 -0.00000 0.00000 0.00004 0.00005 3.02396 D72 -3.03333 0.00001 -0.00020 0.00011 -0.00010 -3.03343 D73 -0.00642 -0.00000 -0.00020 0.00004 -0.00016 -0.00658 D74 3.13772 -0.00001 -0.00034 -0.00019 -0.00052 3.13720 D75 -0.01480 -0.00001 -0.00045 -0.00007 -0.00052 -0.01532 D76 0.00431 -0.00000 -0.00008 -0.00007 -0.00015 0.00416 D77 3.13497 -0.00000 -0.00019 0.00005 -0.00014 3.13482 D78 -3.13013 0.00001 0.00032 0.00015 0.00047 -3.12966 D79 0.00238 0.00001 0.00036 0.00015 0.00051 0.00290 D80 0.00329 0.00000 0.00006 0.00003 0.00009 0.00338 D81 3.13580 0.00000 0.00010 0.00003 0.00013 3.13593 D82 -0.00779 0.00000 0.00003 0.00004 0.00007 -0.00772 D83 3.13623 0.00000 -0.00006 0.00013 0.00007 3.13630 D84 -3.13833 0.00000 0.00014 -0.00008 0.00007 -3.13827 D85 0.00568 0.00000 0.00006 0.00001 0.00007 0.00575 D86 0.00370 0.00000 0.00004 0.00002 0.00006 0.00376 D87 -3.13848 0.00000 -0.00001 0.00004 0.00003 -3.13844 D88 -3.14033 0.00000 0.00012 -0.00007 0.00006 -3.14028 D89 0.00068 0.00000 0.00007 -0.00004 0.00003 0.00071 D90 0.00401 -0.00000 -0.00005 -0.00007 -0.00011 0.00390 D91 -3.14078 -0.00000 0.00003 -0.00009 -0.00007 -3.14085 D92 -3.13700 -0.00000 -0.00000 -0.00009 -0.00009 -3.13708 D93 0.00139 -0.00000 0.00008 -0.00011 -0.00004 0.00135 D94 -0.00745 0.00000 -0.00000 0.00004 0.00004 -0.00741 D95 -3.13986 0.00000 -0.00004 0.00004 0.00000 -3.13986 D96 3.13733 0.00000 -0.00008 0.00007 -0.00001 3.13732 D97 0.00492 -0.00000 -0.00011 0.00007 -0.00005 0.00487 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.009547 0.001800 NO RMS Displacement 0.002446 0.001200 NO Predicted change in Energy=-6.801741D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009585 -0.031479 -0.038347 2 6 0 0.012100 -0.069303 1.470421 3 8 0 0.980703 -0.072510 2.202438 4 7 0 -1.324136 -0.068035 1.904230 5 6 0 -2.245999 -0.034229 0.844229 6 8 0 -3.452748 -0.003954 0.973746 7 6 0 -1.466027 -0.004695 -0.446807 8 1 0 -1.767545 -0.821402 -1.102808 9 6 0 -1.547228 1.365186 -1.208027 10 1 0 -2.351089 1.450472 -1.934148 11 8 0 -0.260179 1.368412 -1.853229 12 6 0 0.518308 1.325112 -0.643414 13 1 0 1.582297 1.372115 -0.859058 14 6 0 -0.099500 2.433603 0.181014 15 1 0 0.395667 2.996345 0.962151 16 6 0 -1.395704 2.457151 -0.171106 17 1 0 -2.199875 3.039201 0.260787 18 6 0 -1.707405 0.002885 3.271353 19 6 0 -1.129373 0.967859 4.097701 20 6 0 -1.512726 1.036276 5.435865 21 6 0 -2.471011 0.154802 5.939911 22 6 0 -3.045131 -0.802687 5.101768 23 6 0 -2.662837 -0.886404 3.763955 24 1 0 -3.102944 -1.624810 3.103295 25 1 0 -3.790818 -1.489350 5.489142 26 1 0 -2.768701 0.213515 6.981814 27 1 0 -1.062970 1.781336 6.084194 28 1 0 -0.384009 1.645352 3.696599 29 1 0 0.576792 -0.867322 -0.447902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509245 0.000000 3 O 2.442514 1.214105 0.000000 4 N 2.356641 1.404891 2.324055 0.000000 5 C 2.422108 2.343578 3.501115 1.405197 0.000000 6 O 3.607332 3.500875 4.601073 2.323983 1.214057 7 C 1.531336 2.421734 3.606881 2.356167 1.508643 8 H 2.217036 3.217809 4.363297 3.131525 2.153952 9 C 2.396350 3.415164 4.482040 3.433663 2.580386 10 H 3.370908 4.414234 5.525546 4.253662 3.151945 11 O 2.307870 3.631503 4.479340 4.160996 3.631413 12 C 1.570109 2.582429 3.204065 3.438888 3.420860 13 H 2.262092 3.157479 3.438257 4.261120 4.419823 14 C 2.477226 2.817723 3.396115 3.275271 3.337290 15 H 3.212129 3.131080 3.361317 3.638085 4.022025 16 C 2.861074 3.325582 4.204784 3.269359 2.821503 17 H 3.794769 4.002355 4.854774 3.622532 3.128658 18 C 3.728720 2.491036 2.893819 1.421600 2.486442 19 C 4.404861 3.046517 3.021062 2.433582 3.582753 20 C 5.781395 4.390005 4.231033 3.705065 4.771456 21 C 6.475155 5.117851 5.092612 4.201392 5.104149 22 C 6.028834 4.803248 5.014639 3.704833 4.399521 23 C 4.725489 3.617076 4.046745 2.433192 3.069977 24 H 4.700687 3.845695 4.460644 2.650558 2.892695 25 H 6.864516 5.712165 5.964668 4.577799 5.106766 26 H 7.553911 6.179668 6.081306 5.286577 6.164783 27 H 6.474735 5.086015 4.762497 4.578262 5.670368 28 H 4.112968 2.837748 2.654432 2.651814 3.797896 29 H 1.089997 2.153062 2.796279 3.128085 3.214311 6 7 8 9 10 6 O 0.000000 7 C 2.442342 0.000000 8 H 2.796463 1.090074 0.000000 9 C 3.204010 1.569274 2.200177 0.000000 10 H 3.432907 2.261200 2.488587 1.086608 0.000000 11 O 4.479696 2.305974 2.762349 1.439720 2.094084 12 C 4.488976 2.396795 3.169178 2.141690 3.148833 13 H 5.532125 3.370138 4.011529 3.148929 4.078416 14 C 4.220708 2.864761 3.876291 2.273075 3.241930 15 H 4.879777 3.802277 4.849612 3.338442 4.280530 16 C 3.405752 2.478234 3.428592 1.513458 2.243764 17 H 3.367312 3.210066 4.117106 2.320709 2.713792 18 C 2.885354 3.725995 4.451555 4.684694 5.441238 19 C 4.012678 4.659587 5.536607 5.336968 6.173225 20 C 4.975567 5.974247 6.802216 6.652118 7.429098 21 C 5.064761 6.467271 7.144769 7.308312 7.980848 22 C 4.224298 5.823835 6.334772 6.837902 7.420413 23 C 3.031162 4.465455 4.948854 5.570893 6.166567 24 H 2.698984 4.231725 4.485538 5.472460 5.949661 25 H 4.765447 6.545559 6.927740 7.618014 8.112989 26 H 6.050793 7.545131 8.211850 8.360134 9.011040 27 H 5.917346 6.782798 7.676176 7.320122 8.127886 28 H 4.421684 4.589252 5.570759 5.048458 5.967637 29 H 4.359321 2.217484 2.434528 3.173853 4.019152 11 12 13 14 15 11 O 0.000000 12 C 1.439295 0.000000 13 H 2.093587 1.086638 0.000000 14 C 2.301868 1.513315 2.244314 0.000000 15 H 3.317630 2.320754 2.713487 1.082609 0.000000 16 C 2.303109 2.273331 3.243312 1.343387 2.187239 17 H 3.320094 3.338293 4.282295 2.187393 2.688975 18 C 5.497314 4.693344 5.455017 4.247816 4.326214 19 C 6.027397 5.031964 5.664454 4.306911 4.033879 20 C 7.403383 6.416086 7.022677 5.618112 5.243849 21 C 8.191072 7.324331 8.008565 6.631884 6.408611 22 C 7.800104 7.087506 7.853298 6.585145 6.588487 23 C 6.512275 5.868168 6.670406 5.516395 5.681575 24 H 6.450412 5.987765 6.828856 5.833619 6.178984 25 H 8.633807 8.006123 8.795338 7.562513 7.625074 26 H 9.256591 8.377601 9.041726 7.635726 7.348042 27 H 7.988597 6.925987 7.441347 6.016749 5.462527 28 H 5.558113 4.444373 4.969409 3.614087 3.148060 29 H 2.770193 2.201912 2.489009 3.427684 4.116914 16 17 18 19 20 16 C 0.000000 17 H 1.082591 0.000000 18 C 4.239233 4.304096 0.000000 19 C 4.528978 4.489804 1.395760 0.000000 20 C 5.785387 5.591539 2.406431 1.393672 0.000000 21 C 6.618279 6.375399 2.779816 2.419667 1.396198 22 C 6.414854 6.237761 2.406009 2.795194 2.416954 23 C 5.316925 5.281751 1.395115 2.429236 2.795485 24 H 5.504432 5.536098 2.150620 3.406722 3.879569 25 H 7.304097 7.097504 3.389095 3.880369 3.401665 26 H 7.621239 7.313021 3.865002 3.402137 2.155080 27 H 6.300493 6.065216 3.389729 2.147629 1.085231 28 H 4.079422 4.128557 2.151722 1.084181 2.161023 29 H 3.875498 4.844899 4.450581 5.190511 6.527518 21 22 23 24 25 21 C 0.000000 22 C 1.396023 0.000000 23 C 2.419854 1.393880 0.000000 24 H 3.407748 2.161741 1.084163 0.000000 25 H 2.155996 1.085179 2.147592 2.486722 0.000000 26 H 1.085187 2.154914 3.402301 4.305122 2.484460 27 H 2.156156 3.401661 3.880712 4.964785 4.300306 28 H 3.407310 3.879299 3.406961 4.294016 4.964464 29 H 7.151083 6.627318 5.313690 5.169646 7.396717 26 27 28 29 26 H 0.000000 27 H 2.484614 0.000000 28 H 4.304597 2.485979 0.000000 29 H 8.219564 7.236885 4.941008 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 1.857852 -0.378732 -1.124701 2 6 0 0.434501 -0.870757 -1.025691 3 8 0 0.017485 -1.973013 -1.317549 4 7 0 -0.346165 0.170681 -0.496839 5 6 0 0.397990 1.330796 -0.223076 6 8 0 -0.054962 2.349267 0.258053 7 6 0 1.834074 1.058452 -0.596567 8 1 0 2.201382 1.804380 -1.301504 9 6 0 2.801487 0.947479 0.634051 10 1 0 3.275541 1.875398 0.942198 11 8 0 3.767761 0.018583 0.108446 12 6 0 2.840957 -1.061068 -0.108254 13 1 0 3.350385 -1.948778 -0.473271 14 6 0 2.117130 -1.139881 1.218389 15 1 0 1.635421 -2.018450 1.628409 16 6 0 2.089976 0.120339 1.682929 17 1 0 1.576686 0.505164 2.554965 18 6 0 -1.722547 0.033587 -0.168622 19 6 0 -2.142641 -1.061669 0.587739 20 6 0 -3.492363 -1.188260 0.911077 21 6 0 -4.410797 -0.224565 0.490199 22 6 0 -3.977031 0.868758 -0.261714 23 6 0 -2.631011 1.001045 -0.598808 24 1 0 -2.282336 1.846608 -1.180923 25 1 0 -4.687306 1.620506 -0.590346 26 1 0 -5.460384 -0.325565 0.746705 27 1 0 -3.825425 -2.040406 1.494724 28 1 0 -1.421412 -1.805643 0.906765 29 1 0 2.232871 -0.479820 -2.143149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0440965 0.3095278 0.2831415 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 1311.9504928776 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= 1.05D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 7.97D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306969.kestrel.chem.wisc.edu/Gau-113656.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000432 0.000087 -0.000044 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) = -815.802564914 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 0.19180166D+03 Disk-based method using ON**2 memory for 45 occupieds at a time. Estimated scratch disk usage= 20322929106 words. Actual scratch disk usage= 16088010194 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 = 0.1308284570D+00 E2= -0.3826193497D+00 alpha-beta T2 = 0.6668709170D+00 E2= -0.2066447541D+01 beta-beta T2 = 0.1308284570D+00 E2= -0.3826193497D+00 ANorm= 0.1388714453D+01 E2 = -0.2831686240D+01 EUMP2 = -0.81863425115395D+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=2.71D-03 Max=6.84D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=7.79D-04 Max=1.72D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-04 Max=7.31D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.56D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=6.21D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.16D-06 Max=3.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.59D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-06 Max=5.79D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.10D-07 Max=1.82D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=3.92D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.63D-08 Max=7.65D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-08 Max=2.47D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.61D-09 Max=9.81D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.82D-09 Max=3.48D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.98D-10 Max=1.34D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.95D-10 Max=5.24D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.23D-11 Max=2.13D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.03D-11 Max=9.69D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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 -0.000077549 0.000028240 -0.000029134 2 6 0.000028335 0.000022853 -0.000001721 3 8 -0.000007579 -0.000009422 0.000011319 4 7 0.000034660 -0.000009658 0.000004501 5 6 -0.000102063 -0.000027135 -0.000046471 6 8 0.000036757 0.000012819 0.000020876 7 6 0.000085950 0.000035513 0.000038265 8 1 -0.000003122 -0.000024630 -0.000007787 9 6 0.000018709 0.000023888 -0.000034908 10 1 -0.000007773 -0.000007125 -0.000005109 11 8 -0.000012462 -0.000045900 0.000051165 12 6 -0.000013921 0.000007187 -0.000005345 13 1 0.000007194 -0.000005827 -0.000000210 14 6 0.000062698 0.000021485 0.000008961 15 1 0.000016505 -0.000007467 0.000005873 16 6 -0.000061755 -0.000004192 0.000006154 17 1 -0.000018366 -0.000006228 -0.000002252 18 6 0.000032496 0.000054549 0.000018032 19 6 -0.000015872 -0.000003157 0.000010872 20 6 -0.000003616 -0.000028102 -0.000028398 21 6 -0.000016513 0.000010931 0.000074528 22 6 0.000026607 -0.000002461 -0.000090247 23 6 -0.000013474 -0.000013240 0.000001166 24 1 -0.000004948 -0.000010316 -0.000004079 25 1 -0.000002811 -0.000006746 0.000000733 26 1 -0.000000720 0.000004804 0.000007983 27 1 0.000004909 0.000008816 0.000005197 28 1 0.000006670 0.000008029 -0.000000293 29 1 0.000001053 -0.000027507 -0.000009674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102063 RMS 0.000029580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113253 RMS 0.000018196 Search for a local minimum. Step number 7 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.97D-07 DEPred=-6.80D-07 R= 2.90D-01 Trust test= 2.90D-01 RLast= 7.62D-03 DXMaxT set to 3.46D-01 ITU= 0 1 1 1 -1 1 0 Eigenvalues --- 0.00498 0.00969 0.01035 0.01148 0.01199 Eigenvalues --- 0.01513 0.01674 0.01914 0.02052 0.02173 Eigenvalues --- 0.02208 0.02210 0.02214 0.02216 0.02219 Eigenvalues --- 0.02221 0.02223 0.02879 0.03144 0.03564 Eigenvalues --- 0.04216 0.04475 0.04621 0.05046 0.05151 Eigenvalues --- 0.06745 0.06967 0.07269 0.07527 0.08179 Eigenvalues --- 0.11425 0.13161 0.13321 0.15648 0.15721 Eigenvalues --- 0.15978 0.15995 0.16002 0.16005 0.16007 Eigenvalues --- 0.16215 0.20974 0.21811 0.22098 0.22181 Eigenvalues --- 0.23461 0.24276 0.24848 0.24995 0.25194 Eigenvalues --- 0.27051 0.27527 0.29415 0.30473 0.31031 Eigenvalues --- 0.33349 0.34520 0.34909 0.35255 0.35390 Eigenvalues --- 0.35443 0.35514 0.35610 0.35640 0.35848 Eigenvalues --- 0.35859 0.35916 0.35998 0.36033 0.40073 Eigenvalues --- 0.40489 0.42728 0.43101 0.43197 0.47005 Eigenvalues --- 0.47228 0.47478 0.51142 0.52781 0.95217 Eigenvalues --- 1.01985 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-2.37725776D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72003 0.30379 -0.00258 -0.00976 -0.00590 RFO-DIIS coefs: -0.00559 Iteration 1 RMS(Cart)= 0.00052209 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85206 0.00001 0.00003 -0.00004 -0.00000 2.85205 R2 2.89380 -0.00004 0.00006 -0.00022 -0.00015 2.89365 R3 2.96708 -0.00002 0.00003 -0.00009 -0.00007 2.96701 R4 2.05980 0.00003 -0.00002 0.00008 0.00006 2.05986 R5 2.29433 0.00000 -0.00000 -0.00000 -0.00001 2.29432 R6 2.65486 -0.00001 0.00003 -0.00004 -0.00001 2.65485 R7 2.65544 0.00003 -0.00001 0.00007 0.00006 2.65550 R8 2.68644 -0.00001 0.00003 -0.00006 -0.00002 2.68641 R9 2.29423 -0.00003 0.00000 -0.00003 -0.00003 2.29420 R10 2.85092 -0.00001 -0.00002 0.00003 0.00001 2.85093 R11 2.05994 0.00002 -0.00002 0.00008 0.00006 2.06000 R12 2.96550 -0.00001 0.00002 -0.00007 -0.00005 2.96545 R13 2.05339 0.00001 -0.00001 0.00002 0.00002 2.05341 R14 2.72068 -0.00003 0.00001 -0.00006 -0.00006 2.72062 R15 2.86002 0.00001 0.00004 -0.00002 0.00002 2.86004 R16 2.71987 -0.00002 0.00001 -0.00008 -0.00007 2.71981 R17 2.05345 0.00001 -0.00001 0.00002 0.00002 2.05346 R18 2.85975 0.00000 0.00003 -0.00002 0.00001 2.85976 R19 2.04584 0.00001 -0.00002 0.00004 0.00002 2.04586 R20 2.53863 0.00007 -0.00005 0.00016 0.00011 2.53874 R21 2.04580 0.00001 -0.00002 0.00004 0.00002 2.04583 R22 2.63760 -0.00000 -0.00002 0.00003 0.00001 2.63761 R23 2.63638 -0.00000 -0.00003 0.00006 0.00002 2.63641 R24 2.63366 0.00001 -0.00005 0.00011 0.00006 2.63372 R25 2.04880 0.00001 -0.00003 0.00006 0.00003 2.04884 R26 2.63843 0.00002 -0.00005 0.00011 0.00006 2.63849 R27 2.05079 0.00001 -0.00002 0.00004 0.00003 2.05082 R28 2.63810 0.00004 -0.00006 0.00015 0.00009 2.63819 R29 2.05071 0.00001 -0.00001 0.00003 0.00002 2.05073 R30 2.63405 -0.00004 -0.00007 0.00006 -0.00001 2.63404 R31 2.05069 0.00001 -0.00002 0.00004 0.00002 2.05071 R32 2.04877 0.00001 -0.00003 0.00006 0.00003 2.04880 A1 1.84283 0.00001 -0.00003 0.00009 0.00006 1.84289 A2 1.98926 -0.00001 0.00012 -0.00011 0.00001 1.98927 A3 1.93428 -0.00000 -0.00004 -0.00000 -0.00004 1.93424 A4 1.76635 0.00001 -0.00001 0.00005 0.00004 1.76639 A5 1.99833 -0.00001 -0.00003 -0.00008 -0.00011 1.99822 A6 1.92746 0.00000 0.00000 0.00005 0.00005 1.92751 A7 2.21947 0.00003 -0.00003 0.00014 0.00011 2.21958 A8 1.88292 -0.00002 0.00003 -0.00011 -0.00008 1.88284 A9 2.18051 -0.00001 0.00001 -0.00003 -0.00002 2.18049 A10 1.97259 0.00001 -0.00004 0.00012 0.00007 1.97266 A11 2.15727 0.00004 0.00007 -0.00002 0.00005 2.15732 A12 2.15001 -0.00005 0.00001 -0.00010 -0.00009 2.14992 A13 2.18000 -0.00002 -0.00002 -0.00001 -0.00003 2.17997 A14 1.88266 -0.00002 0.00005 -0.00015 -0.00010 1.88256 A15 2.22018 0.00004 -0.00003 0.00016 0.00012 2.22030 A16 1.84376 0.00001 -0.00001 0.00006 0.00005 1.84381 A17 1.99759 -0.00001 -0.00002 -0.00007 -0.00009 1.99750 A18 1.76656 0.00001 0.00001 0.00001 0.00001 1.76658 A19 1.93619 -0.00001 -0.00008 0.00001 -0.00007 1.93612 A20 1.98826 -0.00000 0.00009 -0.00001 0.00008 1.98835 A21 1.92602 0.00000 0.00002 0.00000 0.00002 1.92604 A22 2.01634 -0.00000 0.00003 -0.00005 -0.00003 2.01631 A23 1.74476 -0.00002 -0.00004 -0.00005 -0.00009 1.74467 A24 1.86743 -0.00000 0.00006 -0.00015 -0.00008 1.86735 A25 1.94088 0.00001 -0.00000 0.00003 0.00003 1.94091 A26 2.06607 0.00000 -0.00002 0.00008 0.00006 2.06613 A27 1.78843 0.00001 -0.00003 0.00013 0.00010 1.78853 A28 1.67777 0.00002 0.00003 0.00001 0.00004 1.67780 A29 1.74637 -0.00002 -0.00003 -0.00004 -0.00007 1.74629 A30 2.01651 -0.00000 0.00003 -0.00006 -0.00003 2.01648 A31 1.86572 0.00001 0.00007 -0.00007 -0.00000 1.86572 A32 1.94067 0.00000 -0.00001 0.00002 0.00001 1.94068 A33 1.78756 0.00001 -0.00004 0.00009 0.00005 1.78762 A34 2.06709 -0.00000 -0.00003 0.00006 0.00003 2.06712 A35 2.19827 -0.00001 -0.00000 -0.00009 -0.00009 2.19818 A36 1.83792 -0.00002 0.00002 -0.00005 -0.00004 1.83788 A37 2.24124 0.00002 -0.00002 0.00011 0.00010 2.24133 A38 1.83748 -0.00001 0.00002 -0.00003 -0.00001 1.83747 A39 2.19799 -0.00001 0.00000 -0.00009 -0.00009 2.19790 A40 2.24156 0.00002 -0.00001 0.00011 0.00010 2.24166 A41 2.08540 0.00011 0.00016 -0.00000 0.00015 2.08556 A42 2.08564 -0.00011 -0.00010 -0.00009 -0.00019 2.08545 A43 2.11211 0.00001 -0.00005 0.00009 0.00004 2.11215 A44 2.08115 -0.00001 0.00001 -0.00004 -0.00003 2.08112 A45 2.09175 0.00001 -0.00000 0.00004 0.00004 2.09178 A46 2.11023 0.00000 -0.00001 -0.00000 -0.00001 2.11023 A47 2.09952 0.00002 0.00003 0.00002 0.00004 2.09956 A48 2.08670 -0.00001 -0.00001 -0.00002 -0.00003 2.08667 A49 2.09696 -0.00001 -0.00001 0.00000 -0.00001 2.09695 A50 2.09271 -0.00004 -0.00003 -0.00005 -0.00008 2.09263 A51 2.09525 0.00001 0.00002 0.00000 0.00002 2.09527 A52 2.09523 0.00002 0.00002 0.00004 0.00006 2.09529 A53 2.09975 0.00002 0.00002 0.00004 0.00006 2.09981 A54 2.09702 -0.00001 -0.00002 0.00001 -0.00001 2.09701 A55 2.08641 -0.00001 0.00000 -0.00005 -0.00005 2.08636 A56 2.08109 0.00000 0.00003 -0.00006 -0.00002 2.08106 A57 2.09092 0.00000 -0.00001 0.00005 0.00004 2.09095 A58 2.11114 -0.00000 -0.00002 0.00001 -0.00001 2.11113 D1 -3.11473 -0.00001 -0.00022 0.00015 -0.00007 -3.11480 D2 0.00213 0.00001 -0.00003 0.00020 0.00016 0.00230 D3 -1.19187 0.00000 -0.00020 0.00021 0.00001 -1.19185 D4 1.92500 0.00002 -0.00000 0.00025 0.00025 1.92525 D5 0.99521 -0.00000 -0.00014 0.00019 0.00005 0.99526 D6 -2.17111 0.00001 0.00005 0.00024 0.00029 -2.17082 D7 -0.00409 -0.00000 -0.00001 -0.00011 -0.00012 -0.00421 D8 -2.13931 0.00000 0.00011 -0.00012 -0.00001 -2.13932 D9 2.07279 -0.00000 0.00009 -0.00009 -0.00000 2.07278 D10 -2.08162 -0.00000 -0.00013 -0.00004 -0.00017 -2.08179 D11 2.06634 0.00000 -0.00001 -0.00005 -0.00006 2.06629 D12 -0.00475 0.00000 -0.00003 -0.00003 -0.00005 -0.00480 D13 2.12852 -0.00000 -0.00011 -0.00009 -0.00020 2.12832 D14 -0.00670 0.00000 0.00001 -0.00010 -0.00009 -0.00679 D15 -2.07779 -0.00000 -0.00001 -0.00008 -0.00009 -2.07788 D16 -2.60012 -0.00001 0.00001 -0.00007 -0.00006 -2.60019 D17 1.59828 -0.00000 0.00003 -0.00004 -0.00002 1.59827 D18 -0.74327 -0.00000 -0.00003 -0.00001 -0.00003 -0.74330 D19 -0.63100 0.00000 0.00002 0.00002 0.00004 -0.63096 D20 -2.71578 0.00001 0.00004 0.00004 0.00008 -2.71570 D21 1.22586 0.00001 -0.00002 0.00008 0.00006 1.22592 D22 1.49237 -0.00001 -0.00003 -0.00002 -0.00005 1.49232 D23 -0.59241 0.00000 -0.00001 0.00000 -0.00000 -0.59241 D24 -2.93396 0.00000 -0.00006 0.00004 -0.00002 -2.93398 D25 0.00087 -0.00000 0.00007 -0.00022 -0.00015 0.00072 D26 -3.05563 -0.00002 -0.00046 -0.00017 -0.00062 -3.05625 D27 3.11843 0.00001 0.00025 -0.00018 0.00008 3.11850 D28 0.06192 -0.00000 -0.00027 -0.00012 -0.00039 0.06153 D29 -3.11872 -0.00000 0.00010 0.00016 0.00026 -3.11846 D30 -0.00357 0.00000 -0.00008 0.00015 0.00008 -0.00350 D31 -0.06181 0.00002 0.00062 0.00011 0.00074 -0.06108 D32 3.05334 0.00002 0.00045 0.00010 0.00055 3.05389 D33 0.84200 0.00001 0.00018 0.00018 0.00036 0.84236 D34 -2.30802 0.00002 0.00025 0.00018 0.00043 -2.30759 D35 -2.20599 -0.00001 -0.00040 0.00023 -0.00016 -2.20616 D36 0.92717 -0.00001 -0.00033 0.00024 -0.00009 0.92708 D37 0.00468 0.00000 0.00005 -0.00002 0.00003 0.00471 D38 2.17877 -0.00001 -0.00003 -0.00006 -0.00009 2.17868 D39 -1.91851 -0.00001 0.00001 -0.00006 -0.00005 -1.91856 D40 3.11904 0.00000 -0.00013 -0.00004 -0.00016 3.11888 D41 -0.99005 -0.00000 -0.00021 -0.00008 -0.00028 -0.99034 D42 1.19586 -0.00001 -0.00017 -0.00007 -0.00024 1.19561 D43 2.72283 -0.00001 0.00001 0.00001 0.00002 2.72285 D44 0.63892 -0.00001 0.00003 0.00002 0.00005 0.63898 D45 -1.21875 -0.00001 0.00006 -0.00006 0.00000 -1.21874 D46 -1.59043 0.00001 0.00003 0.00008 0.00012 -1.59032 D47 2.60884 0.00001 0.00005 0.00010 0.00015 2.60899 D48 0.75117 0.00000 0.00008 0.00001 0.00010 0.75127 D49 0.60088 -0.00000 0.00002 0.00009 0.00010 0.60098 D50 -1.48303 0.00000 0.00004 0.00010 0.00014 -1.48290 D51 2.94248 -0.00000 0.00007 0.00002 0.00009 2.94257 D52 -1.05798 -0.00000 -0.00005 -0.00002 -0.00007 -1.05805 D53 3.08693 0.00001 -0.00005 0.00005 -0.00000 3.08693 D54 0.86273 -0.00001 -0.00000 -0.00016 -0.00016 0.86257 D55 1.27444 0.00000 -0.00001 0.00017 0.00016 1.27460 D56 -1.75615 -0.00000 -0.00003 0.00019 0.00016 -1.75600 D57 -2.69389 -0.00000 0.00007 0.00002 0.00009 -2.69380 D58 0.55870 -0.00001 0.00005 0.00004 0.00009 0.55879 D59 -0.55208 0.00002 0.00003 0.00021 0.00024 -0.55184 D60 2.70051 0.00001 0.00001 0.00024 0.00024 2.70075 D61 1.05493 0.00001 0.00004 -0.00000 0.00003 1.05496 D62 -3.08896 -0.00000 0.00005 -0.00008 -0.00004 -3.08900 D63 -0.86422 0.00000 -0.00002 0.00006 0.00004 -0.86417 D64 1.76385 0.00000 0.00003 -0.00014 -0.00012 1.76373 D65 -1.27028 0.00001 0.00005 0.00011 0.00016 -1.27011 D66 -2.69191 -0.00001 0.00000 -0.00018 -0.00018 -2.69208 D67 0.55715 -0.00001 0.00003 0.00008 0.00010 0.55726 D68 -0.55044 0.00000 -0.00006 -0.00004 -0.00010 -0.55054 D69 2.69862 0.00001 -0.00003 0.00021 0.00018 2.69880 D70 -0.00288 -0.00001 -0.00003 -0.00017 -0.00020 -0.00309 D71 3.02396 -0.00001 -0.00001 -0.00021 -0.00022 3.02374 D72 -3.03343 -0.00000 -0.00001 0.00011 0.00010 -3.03333 D73 -0.00658 0.00000 0.00002 0.00007 0.00009 -0.00650 D74 3.13720 0.00000 0.00009 -0.00000 0.00009 3.13729 D75 -0.01532 0.00000 0.00008 -0.00002 0.00006 -0.01526 D76 0.00416 0.00000 0.00003 -0.00000 0.00002 0.00418 D77 3.13482 -0.00000 0.00001 -0.00002 -0.00001 3.13482 D78 -3.12966 -0.00000 -0.00008 0.00000 -0.00008 -3.12974 D79 0.00290 -0.00000 -0.00009 0.00008 -0.00001 0.00288 D80 0.00338 -0.00000 -0.00001 0.00000 -0.00001 0.00337 D81 3.13593 0.00000 -0.00002 0.00008 0.00006 3.13599 D82 -0.00772 -0.00000 -0.00002 -0.00003 -0.00005 -0.00777 D83 3.13630 -0.00000 -0.00003 0.00003 0.00001 3.13630 D84 -3.13827 -0.00000 -0.00000 -0.00001 -0.00001 -3.13828 D85 0.00575 0.00000 -0.00001 0.00005 0.00004 0.00579 D86 0.00376 0.00000 -0.00001 0.00006 0.00005 0.00381 D87 -3.13844 0.00000 -0.00001 0.00005 0.00004 -3.13840 D88 -3.14028 0.00000 -0.00000 -0.00000 -0.00000 -3.14028 D89 0.00071 -0.00000 0.00000 -0.00001 -0.00001 0.00070 D90 0.00390 -0.00000 0.00003 -0.00006 -0.00004 0.00386 D91 -3.14085 -0.00000 0.00002 -0.00009 -0.00007 -3.14092 D92 -3.13708 -0.00000 0.00003 -0.00005 -0.00002 -3.13711 D93 0.00135 -0.00000 0.00002 -0.00008 -0.00006 0.00129 D94 -0.00741 -0.00000 -0.00002 0.00003 0.00001 -0.00740 D95 -3.13986 -0.00000 -0.00000 -0.00005 -0.00005 -3.13991 D96 3.13732 0.00000 -0.00001 0.00006 0.00005 3.13737 D97 0.00487 -0.00000 0.00000 -0.00002 -0.00002 0.00486 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.165461D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5313 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5701 -DE/DX = 0.0 ! ! R4 R(1,29) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2141 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4052 -DE/DX = 0.0 ! ! R8 R(4,18) 1.4216 -DE/DX = 0.0 ! ! R9 R(5,6) 1.2141 -DE/DX = 0.0 ! ! R10 R(5,7) 1.5086 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0901 -DE/DX = 0.0 ! ! R12 R(7,9) 1.5693 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4397 -DE/DX = 0.0 ! ! R15 R(9,16) 1.5135 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4393 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(12,14) 1.5133 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0826 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3434 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.0826 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3958 -DE/DX = 0.0 ! ! R23 R(18,23) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3937 -DE/DX = 0.0 ! ! R25 R(19,28) 1.0842 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3962 -DE/DX = 0.0 ! ! R27 R(20,27) 1.0852 -DE/DX = 0.0 ! ! R28 R(21,22) 1.396 -DE/DX = 0.0 ! ! R29 R(21,26) 1.0852 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3939 -DE/DX = 0.0 ! ! R31 R(22,25) 1.0852 -DE/DX = 0.0 ! ! R32 R(23,24) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.5866 -DE/DX = 0.0 ! ! A2 A(2,1,12) 113.9763 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.8263 -DE/DX = 0.0 ! ! A4 A(7,1,12) 101.2045 -DE/DX = 0.0 ! ! A5 A(7,1,29) 114.4959 -DE/DX = 0.0 ! ! A6 A(12,1,29) 110.4353 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.1664 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.8834 -DE/DX = 0.0 ! ! A9 A(3,2,4) 124.934 -DE/DX = 0.0 ! ! A10 A(2,4,5) 113.0211 -DE/DX = 0.0 ! ! A11 A(2,4,18) 123.6023 -DE/DX = 0.0 ! ! A12 A(5,4,18) 123.1865 -DE/DX = -0.0001 ! ! A13 A(4,5,6) 124.9048 -DE/DX = 0.0 ! ! A14 A(4,5,7) 107.8686 -DE/DX = 0.0 ! ! A15 A(6,5,7) 127.207 -DE/DX = 0.0 ! ! A16 A(1,7,5) 105.6397 -DE/DX = 0.0 ! ! A17 A(1,7,8) 114.4534 -DE/DX = 0.0 ! ! A18 A(1,7,9) 101.2165 -DE/DX = 0.0 ! ! A19 A(5,7,8) 110.9357 -DE/DX = 0.0 ! ! A20 A(5,7,9) 113.9191 -DE/DX = 0.0 ! ! A21 A(8,7,9) 110.3525 -DE/DX = 0.0 ! ! A22 A(7,9,10) 115.5277 -DE/DX = 0.0 ! ! A23 A(7,9,11) 99.9671 -DE/DX = 0.0 ! ! A24 A(7,9,16) 106.996 -DE/DX = 0.0 ! ! A25 A(10,9,11) 111.2043 -DE/DX = 0.0 ! ! A26 A(10,9,16) 118.3772 -DE/DX = 0.0 ! ! A27 A(11,9,16) 102.4696 -DE/DX = 0.0 ! ! A28 A(9,11,12) 96.1289 -DE/DX = 0.0 ! ! A29 A(1,12,11) 100.0594 -DE/DX = 0.0 ! ! A30 A(1,12,13) 115.5374 -DE/DX = 0.0 ! ! A31 A(1,12,14) 106.8978 -DE/DX = 0.0 ! ! A32 A(11,12,13) 111.1921 -DE/DX = 0.0 ! ! A33 A(11,12,14) 102.4198 -DE/DX = 0.0 ! ! A34 A(13,12,14) 118.4353 -DE/DX = 0.0 ! ! A35 A(12,14,15) 125.9517 -DE/DX = 0.0 ! ! A36 A(12,14,16) 105.3048 -DE/DX = 0.0 ! ! A37 A(15,14,16) 128.4133 -DE/DX = 0.0 ! ! A38 A(9,16,14) 105.2801 -DE/DX = 0.0 ! ! A39 A(9,16,17) 125.9355 -DE/DX = 0.0 ! ! A40 A(14,16,17) 128.4321 -DE/DX = 0.0 ! ! A41 A(4,18,19) 119.4848 -DE/DX = 0.0001 ! ! A42 A(4,18,23) 119.4982 -DE/DX = -0.0001 ! ! A43 A(19,18,23) 121.0153 -DE/DX = 0.0 ! ! A44 A(18,19,20) 119.2412 -DE/DX = 0.0 ! ! A45 A(18,19,28) 119.8483 -DE/DX = 0.0 ! ! A46 A(20,19,28) 120.9074 -DE/DX = 0.0 ! ! A47 A(19,20,21) 120.2938 -DE/DX = 0.0 ! ! A48 A(19,20,27) 119.5593 -DE/DX = 0.0 ! ! A49 A(21,20,27) 120.1468 -DE/DX = 0.0 ! ! A50 A(20,21,22) 119.9032 -DE/DX = 0.0 ! ! A51 A(20,21,26) 120.0488 -DE/DX = 0.0 ! ! A52 A(22,21,26) 120.0479 -DE/DX = 0.0 ! ! A53 A(21,22,23) 120.3068 -DE/DX = 0.0 ! ! A54 A(21,22,25) 120.1505 -DE/DX = 0.0 ! ! A55 A(23,22,25) 119.5424 -DE/DX = 0.0 ! ! A56 A(18,23,22) 119.2376 -DE/DX = 0.0 ! ! A57 A(18,23,24) 119.8008 -DE/DX = 0.0 ! ! A58 A(22,23,24) 120.9596 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.461 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 0.1222 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -68.2889 -DE/DX = 0.0 ! ! D4 D(12,1,2,4) 110.2943 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 57.0214 -DE/DX = 0.0 ! ! D6 D(29,1,2,4) -124.3954 -DE/DX = 0.0 ! ! D7 D(2,1,7,5) -0.2342 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -122.5733 -DE/DX = 0.0 ! ! D9 D(2,1,7,9) 118.7619 -DE/DX = 0.0 ! ! D10 D(12,1,7,5) -119.2681 -DE/DX = 0.0 ! ! D11 D(12,1,7,8) 118.3928 -DE/DX = 0.0 ! ! D12 D(12,1,7,9) -0.272 -DE/DX = 0.0 ! ! D13 D(29,1,7,5) 121.9553 -DE/DX = 0.0 ! ! D14 D(29,1,7,8) -0.3838 -DE/DX = 0.0 ! ! D15 D(29,1,7,9) -119.0487 -DE/DX = 0.0 ! ! D16 D(2,1,12,11) -148.9762 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) 91.5749 -DE/DX = 0.0 ! ! D18 D(2,1,12,14) -42.586 -DE/DX = 0.0 ! ! D19 D(7,1,12,11) -36.1536 -DE/DX = 0.0 ! ! D20 D(7,1,12,13) -155.6026 -DE/DX = 0.0 ! ! D21 D(7,1,12,14) 70.2366 -DE/DX = 0.0 ! ! D22 D(29,1,12,11) 85.5065 -DE/DX = 0.0 ! ! D23 D(29,1,12,13) -33.9425 -DE/DX = 0.0 ! ! D24 D(29,1,12,14) -168.1033 -DE/DX = 0.0 ! ! D25 D(1,2,4,5) 0.0498 -DE/DX = 0.0 ! ! D26 D(1,2,4,18) -175.0748 -DE/DX = 0.0 ! ! D27 D(3,2,4,5) 178.6726 -DE/DX = 0.0 ! ! D28 D(3,2,4,18) 3.548 -DE/DX = 0.0 ! ! D29 D(2,4,5,6) -178.6896 -DE/DX = 0.0 ! ! D30 D(2,4,5,7) -0.2047 -DE/DX = 0.0 ! ! D31 D(18,4,5,6) -3.5417 -DE/DX = 0.0 ! ! D32 D(18,4,5,7) 174.9433 -DE/DX = 0.0 ! ! D33 D(2,4,18,19) 48.2428 -DE/DX = 0.0 ! ! D34 D(2,4,18,23) -132.2398 -DE/DX = 0.0 ! ! D35 D(5,4,18,19) -126.3942 -DE/DX = 0.0 ! ! D36 D(5,4,18,23) 53.1232 -DE/DX = 0.0 ! ! D37 D(4,5,7,1) 0.2681 -DE/DX = 0.0 ! ! D38 D(4,5,7,8) 124.8342 -DE/DX = 0.0 ! ! D39 D(4,5,7,9) -109.9224 -DE/DX = 0.0 ! ! D40 D(6,5,7,1) 178.7081 -DE/DX = 0.0 ! ! D41 D(6,5,7,8) -56.7258 -DE/DX = 0.0 ! ! D42 D(6,5,7,9) 68.5176 -DE/DX = 0.0 ! ! D43 D(1,7,9,10) 156.0068 -DE/DX = 0.0 ! ! D44 D(1,7,9,11) 36.6076 -DE/DX = 0.0 ! ! D45 D(1,7,9,16) -69.8291 -DE/DX = 0.0 ! ! D46 D(5,7,9,10) -91.125 -DE/DX = 0.0 ! ! D47 D(5,7,9,11) 149.4758 -DE/DX = 0.0 ! ! D48 D(5,7,9,16) 43.0391 -DE/DX = 0.0 ! ! D49 D(8,7,9,10) 34.4276 -DE/DX = 0.0 ! ! D50 D(8,7,9,11) -84.9716 -DE/DX = 0.0 ! ! D51 D(8,7,9,16) 168.5917 -DE/DX = 0.0 ! ! D52 D(7,9,11,12) -60.6178 -DE/DX = 0.0 ! ! D53 D(10,9,11,12) 176.8683 -DE/DX = 0.0 ! ! D54 D(16,9,11,12) 49.4307 -DE/DX = 0.0 ! ! D55 D(7,9,16,14) 73.0202 -DE/DX = 0.0 ! ! D56 D(7,9,16,17) -100.6201 -DE/DX = 0.0 ! ! D57 D(10,9,16,14) -154.3483 -DE/DX = 0.0 ! ! D58 D(10,9,16,17) 32.0114 -DE/DX = 0.0 ! ! D59 D(11,9,16,14) -31.6321 -DE/DX = 0.0 ! ! D60 D(11,9,16,17) 154.7276 -DE/DX = 0.0 ! ! D61 D(9,11,12,1) 60.4429 -DE/DX = 0.0 ! ! D62 D(9,11,12,13) -176.9846 -DE/DX = 0.0 ! ! D63 D(9,11,12,14) -49.5159 -DE/DX = 0.0 ! ! D64 D(1,12,14,15) 101.0611 -DE/DX = 0.0 ! ! D65 D(1,12,14,16) -72.7814 -DE/DX = 0.0 ! ! D66 D(11,12,14,15) -154.2349 -DE/DX = 0.0 ! ! D67 D(11,12,14,16) 31.9226 -DE/DX = 0.0 ! ! D68 D(13,12,14,15) -31.538 -DE/DX = 0.0 ! ! D69 D(13,12,14,16) 154.6196 -DE/DX = 0.0 ! ! D70 D(12,14,16,9) -0.1653 -DE/DX = 0.0 ! ! D71 D(12,14,16,17) 173.2603 -DE/DX = 0.0 ! ! D72 D(15,14,16,9) -173.8029 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -0.3773 -DE/DX = 0.0 ! ! D74 D(4,18,19,20) 179.7482 -DE/DX = 0.0 ! ! D75 D(4,18,19,28) -0.878 -DE/DX = 0.0 ! ! D76 D(23,18,19,20) 0.2383 -DE/DX = 0.0 ! ! D77 D(23,18,19,28) 179.6122 -DE/DX = 0.0 ! ! D78 D(4,18,23,22) -179.3163 -DE/DX = 0.0 ! ! D79 D(4,18,23,24) 0.1659 -DE/DX = 0.0 ! ! D80 D(19,18,23,22) 0.1935 -DE/DX = 0.0 ! ! D81 D(19,18,23,24) 179.6757 -DE/DX = 0.0 ! ! D82 D(18,19,20,21) -0.4424 -DE/DX = 0.0 ! ! D83 D(18,19,20,27) 179.6966 -DE/DX = 0.0 ! ! D84 D(28,19,20,21) -179.8094 -DE/DX = 0.0 ! ! D85 D(28,19,20,27) 0.3296 -DE/DX = 0.0 ! ! D86 D(19,20,21,22) 0.2152 -DE/DX = 0.0 ! ! D87 D(19,20,21,26) -179.8196 -DE/DX = 0.0 ! ! D88 D(27,20,21,22) -179.9246 -DE/DX = 0.0 ! ! D89 D(27,20,21,26) 0.0406 -DE/DX = 0.0 ! ! D90 D(20,21,22,23) 0.2234 -DE/DX = 0.0 ! ! D91 D(20,21,22,25) -179.9574 -DE/DX = 0.0 ! ! D92 D(26,21,22,23) -179.7417 -DE/DX = 0.0 ! ! D93 D(26,21,22,25) 0.0775 -DE/DX = 0.0 ! ! D94 D(21,22,23,18) -0.4244 -DE/DX = 0.0 ! ! D95 D(21,22,23,24) -179.9005 -DE/DX = 0.0 ! ! D96 D(25,22,23,18) 179.7553 -DE/DX = 0.0 ! ! D97 D(25,22,23,24) 0.2792 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009585 -0.031479 -0.038347 2 6 0 0.012100 -0.069303 1.470421 3 8 0 0.980703 -0.072510 2.202438 4 7 0 -1.324136 -0.068035 1.904230 5 6 0 -2.245999 -0.034229 0.844229 6 8 0 -3.452748 -0.003954 0.973746 7 6 0 -1.466027 -0.004695 -0.446807 8 1 0 -1.767545 -0.821402 -1.102808 9 6 0 -1.547228 1.365186 -1.208027 10 1 0 -2.351089 1.450472 -1.934148 11 8 0 -0.260179 1.368412 -1.853229 12 6 0 0.518308 1.325112 -0.643414 13 1 0 1.582297 1.372115 -0.859058 14 6 0 -0.099500 2.433603 0.181014 15 1 0 0.395667 2.996345 0.962151 16 6 0 -1.395704 2.457151 -0.171106 17 1 0 -2.199875 3.039201 0.260787 18 6 0 -1.707405 0.002885 3.271353 19 6 0 -1.129373 0.967859 4.097701 20 6 0 -1.512726 1.036276 5.435865 21 6 0 -2.471011 0.154802 5.939911 22 6 0 -3.045131 -0.802687 5.101768 23 6 0 -2.662837 -0.886404 3.763955 24 1 0 -3.102944 -1.624810 3.103295 25 1 0 -3.790818 -1.489350 5.489142 26 1 0 -2.768701 0.213515 6.981814 27 1 0 -1.062970 1.781336 6.084194 28 1 0 -0.384009 1.645352 3.696599 29 1 0 0.576792 -0.867322 -0.447902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509245 0.000000 3 O 2.442514 1.214105 0.000000 4 N 2.356641 1.404891 2.324055 0.000000 5 C 2.422108 2.343578 3.501115 1.405197 0.000000 6 O 3.607332 3.500875 4.601073 2.323983 1.214057 7 C 1.531336 2.421734 3.606881 2.356167 1.508643 8 H 2.217036 3.217809 4.363297 3.131525 2.153952 9 C 2.396350 3.415164 4.482040 3.433663 2.580386 10 H 3.370908 4.414234 5.525546 4.253662 3.151945 11 O 2.307870 3.631503 4.479340 4.160996 3.631413 12 C 1.570109 2.582429 3.204065 3.438888 3.420860 13 H 2.262092 3.157479 3.438257 4.261120 4.419823 14 C 2.477226 2.817723 3.396115 3.275271 3.337290 15 H 3.212129 3.131080 3.361317 3.638085 4.022025 16 C 2.861074 3.325582 4.204784 3.269359 2.821503 17 H 3.794769 4.002355 4.854774 3.622532 3.128658 18 C 3.728720 2.491036 2.893819 1.421600 2.486442 19 C 4.404861 3.046517 3.021062 2.433582 3.582753 20 C 5.781395 4.390005 4.231033 3.705065 4.771456 21 C 6.475155 5.117851 5.092612 4.201392 5.104149 22 C 6.028834 4.803248 5.014639 3.704833 4.399521 23 C 4.725489 3.617076 4.046745 2.433192 3.069977 24 H 4.700687 3.845695 4.460644 2.650558 2.892695 25 H 6.864516 5.712165 5.964668 4.577799 5.106766 26 H 7.553911 6.179668 6.081306 5.286577 6.164783 27 H 6.474735 5.086015 4.762497 4.578262 5.670368 28 H 4.112968 2.837748 2.654432 2.651814 3.797896 29 H 1.089997 2.153062 2.796279 3.128085 3.214311 6 7 8 9 10 6 O 0.000000 7 C 2.442342 0.000000 8 H 2.796463 1.090074 0.000000 9 C 3.204010 1.569274 2.200177 0.000000 10 H 3.432907 2.261200 2.488587 1.086608 0.000000 11 O 4.479696 2.305974 2.762349 1.439720 2.094084 12 C 4.488976 2.396795 3.169178 2.141690 3.148833 13 H 5.532125 3.370138 4.011529 3.148929 4.078416 14 C 4.220708 2.864761 3.876291 2.273075 3.241930 15 H 4.879777 3.802277 4.849612 3.338442 4.280530 16 C 3.405752 2.478234 3.428592 1.513458 2.243764 17 H 3.367312 3.210066 4.117106 2.320709 2.713792 18 C 2.885354 3.725995 4.451555 4.684694 5.441238 19 C 4.012678 4.659587 5.536607 5.336968 6.173225 20 C 4.975567 5.974247 6.802216 6.652118 7.429098 21 C 5.064761 6.467271 7.144769 7.308312 7.980848 22 C 4.224298 5.823835 6.334772 6.837902 7.420413 23 C 3.031162 4.465455 4.948854 5.570893 6.166567 24 H 2.698984 4.231725 4.485538 5.472460 5.949661 25 H 4.765447 6.545559 6.927740 7.618014 8.112989 26 H 6.050793 7.545131 8.211850 8.360134 9.011040 27 H 5.917346 6.782798 7.676176 7.320122 8.127886 28 H 4.421684 4.589252 5.570759 5.048458 5.967637 29 H 4.359321 2.217484 2.434528 3.173853 4.019152 11 12 13 14 15 11 O 0.000000 12 C 1.439295 0.000000 13 H 2.093587 1.086638 0.000000 14 C 2.301868 1.513315 2.244314 0.000000 15 H 3.317630 2.320754 2.713487 1.082609 0.000000 16 C 2.303109 2.273331 3.243312 1.343387 2.187239 17 H 3.320094 3.338293 4.282295 2.187393 2.688975 18 C 5.497314 4.693344 5.455017 4.247816 4.326214 19 C 6.027397 5.031964 5.664454 4.306911 4.033879 20 C 7.403383 6.416086 7.022677 5.618112 5.243849 21 C 8.191072 7.324331 8.008565 6.631884 6.408611 22 C 7.800104 7.087506 7.853298 6.585145 6.588487 23 C 6.512275 5.868168 6.670406 5.516395 5.681575 24 H 6.450412 5.987765 6.828856 5.833619 6.178984 25 H 8.633807 8.006123 8.795338 7.562513 7.625074 26 H 9.256591 8.377601 9.041726 7.635726 7.348042 27 H 7.988597 6.925987 7.441347 6.016749 5.462527 28 H 5.558113 4.444373 4.969409 3.614087 3.148060 29 H 2.770193 2.201912 2.489009 3.427684 4.116914 16 17 18 19 20 16 C 0.000000 17 H 1.082591 0.000000 18 C 4.239233 4.304096 0.000000 19 C 4.528978 4.489804 1.395760 0.000000 20 C 5.785387 5.591539 2.406431 1.393672 0.000000 21 C 6.618279 6.375399 2.779816 2.419667 1.396198 22 C 6.414854 6.237761 2.406009 2.795194 2.416954 23 C 5.316925 5.281751 1.395115 2.429236 2.795485 24 H 5.504432 5.536098 2.150620 3.406722 3.879569 25 H 7.304097 7.097504 3.389095 3.880369 3.401665 26 H 7.621239 7.313021 3.865002 3.402137 2.155080 27 H 6.300493 6.065216 3.389729 2.147629 1.085231 28 H 4.079422 4.128557 2.151722 1.084181 2.161023 29 H 3.875498 4.844899 4.450581 5.190511 6.527518 21 22 23 24 25 21 C 0.000000 22 C 1.396023 0.000000 23 C 2.419854 1.393880 0.000000 24 H 3.407748 2.161741 1.084163 0.000000 25 H 2.155996 1.085179 2.147592 2.486722 0.000000 26 H 1.085187 2.154914 3.402301 4.305122 2.484460 27 H 2.156156 3.401661 3.880712 4.964785 4.300306 28 H 3.407310 3.879299 3.406961 4.294016 4.964464 29 H 7.151083 6.627318 5.313690 5.169646 7.396717 26 27 28 29 26 H 0.000000 27 H 2.484614 0.000000 28 H 4.304597 2.485979 0.000000 29 H 8.219564 7.236885 4.941008 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 1.857852 -0.378732 -1.124701 2 6 0 0.434501 -0.870757 -1.025691 3 8 0 0.017485 -1.973013 -1.317549 4 7 0 -0.346165 0.170681 -0.496839 5 6 0 0.397990 1.330796 -0.223076 6 8 0 -0.054962 2.349267 0.258053 7 6 0 1.834074 1.058452 -0.596567 8 1 0 2.201382 1.804380 -1.301504 9 6 0 2.801487 0.947479 0.634051 10 1 0 3.275541 1.875398 0.942198 11 8 0 3.767761 0.018583 0.108446 12 6 0 2.840957 -1.061068 -0.108254 13 1 0 3.350385 -1.948778 -0.473271 14 6 0 2.117130 -1.139881 1.218389 15 1 0 1.635421 -2.018450 1.628409 16 6 0 2.089976 0.120339 1.682929 17 1 0 1.576686 0.505164 2.554965 18 6 0 -1.722547 0.033587 -0.168622 19 6 0 -2.142641 -1.061669 0.587739 20 6 0 -3.492363 -1.188260 0.911077 21 6 0 -4.410797 -0.224565 0.490199 22 6 0 -3.977031 0.868758 -0.261714 23 6 0 -2.631011 1.001045 -0.598808 24 1 0 -2.282336 1.846608 -1.180923 25 1 0 -4.687306 1.620506 -0.590346 26 1 0 -5.460384 -0.325565 0.746705 27 1 0 -3.825425 -2.040406 1.494724 28 1 0 -1.421412 -1.805643 0.906765 29 1 0 2.232871 -0.479820 -2.143149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0440965 0.3095278 0.2831415 ********************************************************************** 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 -- -20.58371 -20.55947 -20.55921 -15.63372 -11.38536 Alpha occ. eigenvalues -- -11.38533 -11.31965 -11.31955 -11.28915 -11.27330 Alpha occ. eigenvalues -- -11.27266 -11.25786 -11.25620 -11.24643 -11.24586 Alpha occ. eigenvalues -- -11.24411 -11.24337 -11.24239 -1.43298 -1.41975 Alpha occ. eigenvalues -- -1.40748 -1.29395 -1.16788 -1.13218 -1.08011 Alpha occ. eigenvalues -- -1.04067 -1.02689 -1.01689 -0.92298 -0.88193 Alpha occ. eigenvalues -- -0.85433 -0.82467 -0.82235 -0.77922 -0.77407 Alpha occ. eigenvalues -- -0.75337 -0.71081 -0.69520 -0.68945 -0.66655 Alpha occ. eigenvalues -- -0.66400 -0.64337 -0.61640 -0.61377 -0.60261 Alpha occ. eigenvalues -- -0.59967 -0.59681 -0.58884 -0.57026 -0.56713 Alpha occ. eigenvalues -- -0.54650 -0.53165 -0.52177 -0.51515 -0.50923 Alpha occ. eigenvalues -- -0.48431 -0.46915 -0.45215 -0.44199 -0.43497 Alpha occ. eigenvalues -- -0.38042 -0.34302 -0.33487 Alpha virt. eigenvalues -- 0.05608 0.06425 0.06615 0.07279 0.07734 Alpha virt. eigenvalues -- 0.07889 0.08237 0.09144 0.09724 0.09943 Alpha virt. eigenvalues -- 0.10559 0.10666 0.11112 0.11613 0.12529 Alpha virt. eigenvalues -- 0.12831 0.12901 0.13337 0.14000 0.14384 Alpha virt. eigenvalues -- 0.15015 0.15381 0.15659 0.16259 0.17162 Alpha virt. eigenvalues -- 0.17471 0.17894 0.18469 0.18894 0.19366 Alpha virt. eigenvalues -- 0.20064 0.20319 0.20656 0.21262 0.21364 Alpha virt. eigenvalues -- 0.21755 0.22158 0.22640 0.23148 0.23567 Alpha virt. eigenvalues -- 0.23895 0.24656 0.24917 0.25465 0.25848 Alpha virt. eigenvalues -- 0.26124 0.26245 0.26676 0.27292 0.27785 Alpha virt. eigenvalues -- 0.27907 0.28379 0.28987 0.29439 0.29793 Alpha virt. eigenvalues -- 0.30420 0.31020 0.31211 0.31532 0.31921 Alpha virt. eigenvalues -- 0.32330 0.32772 0.33099 0.33585 0.34204 Alpha virt. eigenvalues -- 0.35170 0.35707 0.35934 0.36877 0.37380 Alpha virt. eigenvalues -- 0.37902 0.38268 0.38663 0.39656 0.39955 Alpha virt. eigenvalues -- 0.40868 0.41460 0.42159 0.43093 0.43408 Alpha virt. eigenvalues -- 0.43679 0.44673 0.45139 0.45372 0.45402 Alpha virt. eigenvalues -- 0.45950 0.47174 0.47288 0.47814 0.48354 Alpha virt. eigenvalues -- 0.49121 0.49892 0.50431 0.50506 0.51018 Alpha virt. eigenvalues -- 0.51771 0.51954 0.52555 0.53485 0.54355 Alpha virt. eigenvalues -- 0.55571 0.56265 0.56898 0.59210 0.61175 Alpha virt. eigenvalues -- 0.61484 0.63083 0.63320 0.65585 0.67039 Alpha virt. eigenvalues -- 0.67682 0.67891 0.68584 0.69127 0.70265 Alpha virt. eigenvalues -- 0.71011 0.72181 0.72420 0.72911 0.73296 Alpha virt. eigenvalues -- 0.73784 0.74950 0.75568 0.76271 0.77491 Alpha virt. eigenvalues -- 0.78037 0.78716 0.79253 0.79476 0.80116 Alpha virt. eigenvalues -- 0.80699 0.81046 0.81468 0.82025 0.82756 Alpha virt. eigenvalues -- 0.83199 0.83613 0.83786 0.85051 0.85561 Alpha virt. eigenvalues -- 0.85870 0.86317 0.87028 0.87610 0.88540 Alpha virt. eigenvalues -- 0.88805 0.89735 0.90405 0.91164 0.91613 Alpha virt. eigenvalues -- 0.92648 0.93359 0.93773 0.94502 0.94831 Alpha virt. eigenvalues -- 0.96038 0.97044 0.98063 0.98681 0.99008 Alpha virt. eigenvalues -- 1.00147 1.00236 1.00776 1.01478 1.02052 Alpha virt. eigenvalues -- 1.03736 1.04108 1.04922 1.05350 1.06249 Alpha virt. eigenvalues -- 1.06932 1.08110 1.08566 1.09053 1.10603 Alpha virt. eigenvalues -- 1.12396 1.13603 1.14538 1.14971 1.15696 Alpha virt. eigenvalues -- 1.17689 1.18928 1.20838 1.21598 1.21987 Alpha virt. eigenvalues -- 1.24258 1.26268 1.28948 1.29348 1.30554 Alpha virt. eigenvalues -- 1.31397 1.32949 1.33886 1.34665 1.35968 Alpha virt. eigenvalues -- 1.36818 1.37356 1.38828 1.39813 1.40223 Alpha virt. eigenvalues -- 1.41276 1.41677 1.42768 1.43384 1.43795 Alpha virt. eigenvalues -- 1.44898 1.46268 1.47824 1.48892 1.49970 Alpha virt. eigenvalues -- 1.50239 1.50807 1.52049 1.52903 1.53920 Alpha virt. eigenvalues -- 1.54938 1.55504 1.55697 1.56883 1.57353 Alpha virt. eigenvalues -- 1.57713 1.58525 1.58933 1.59860 1.60496 Alpha virt. eigenvalues -- 1.61508 1.61954 1.62424 1.63066 1.63641 Alpha virt. eigenvalues -- 1.64752 1.66215 1.66693 1.67189 1.68524 Alpha virt. eigenvalues -- 1.69140 1.69728 1.72106 1.72810 1.73974 Alpha virt. eigenvalues -- 1.75024 1.75961 1.77390 1.77770 1.80195 Alpha virt. eigenvalues -- 1.80720 1.81966 1.83382 1.83994 1.86186 Alpha virt. eigenvalues -- 1.86703 1.88758 1.90435 1.91853 1.93424 Alpha virt. eigenvalues -- 1.94748 1.96419 1.98741 2.00660 2.03948 Alpha virt. eigenvalues -- 2.05024 2.06353 2.06471 2.07393 2.08034 Alpha virt. eigenvalues -- 2.09100 2.15579 2.16124 2.17215 2.18499 Alpha virt. eigenvalues -- 2.20621 2.21716 2.22643 2.24910 2.27599 Alpha virt. eigenvalues -- 2.28320 2.29315 2.31987 2.33601 2.34797 Alpha virt. eigenvalues -- 2.38787 2.40065 2.43252 2.45275 2.49204 Alpha virt. eigenvalues -- 2.50669 2.53050 2.56755 2.57308 2.57897 Alpha virt. eigenvalues -- 2.60110 2.62787 2.64557 2.65328 2.66277 Alpha virt. eigenvalues -- 2.69126 2.70431 2.72037 2.77301 2.77353 Alpha virt. eigenvalues -- 2.82472 2.84430 2.87852 2.91137 2.93118 Alpha virt. eigenvalues -- 2.94684 2.95206 2.96855 2.97579 2.98499 Alpha virt. eigenvalues -- 3.02910 3.06265 3.06653 3.07163 3.09097 Alpha virt. eigenvalues -- 3.10989 3.11839 3.13339 3.15766 3.18462 Alpha virt. eigenvalues -- 3.21000 3.21217 3.23942 3.24206 3.24375 Alpha virt. eigenvalues -- 3.25408 3.26355 3.29707 3.30890 3.31997 Alpha virt. eigenvalues -- 3.32878 3.33864 3.35382 3.39729 3.40111 Alpha virt. eigenvalues -- 3.41493 3.42550 3.43323 3.46732 3.48197 Alpha virt. eigenvalues -- 3.50075 3.51970 3.52532 3.54311 3.55239 Alpha virt. eigenvalues -- 3.57529 3.58700 3.61468 3.63843 3.64509 Alpha virt. eigenvalues -- 3.65642 3.66781 3.67325 3.68642 3.69348 Alpha virt. eigenvalues -- 3.70939 3.71758 3.73836 3.76313 3.77712 Alpha virt. eigenvalues -- 3.78543 3.80019 3.82062 3.82236 3.82535 Alpha virt. eigenvalues -- 3.83596 3.84558 3.85331 3.87203 3.89459 Alpha virt. eigenvalues -- 3.90235 3.90671 3.91958 3.92297 3.93071 Alpha virt. eigenvalues -- 3.94267 3.95542 3.96080 3.96888 3.97275 Alpha virt. eigenvalues -- 3.98095 3.99077 3.99611 4.00292 4.00831 Alpha virt. eigenvalues -- 4.01187 4.01212 4.02868 4.04134 4.06009 Alpha virt. eigenvalues -- 4.07381 4.08310 4.09481 4.10572 4.11836 Alpha virt. eigenvalues -- 4.14072 4.14677 4.15420 4.15514 4.17316 Alpha virt. eigenvalues -- 4.18529 4.20542 4.22700 4.23234 4.24444 Alpha virt. eigenvalues -- 4.26866 4.27780 4.28164 4.29117 4.29569 Alpha virt. eigenvalues -- 4.32156 4.33098 4.34119 4.34509 4.36013 Alpha virt. eigenvalues -- 4.36238 4.42119 4.43237 4.45640 4.47093 Alpha virt. eigenvalues -- 4.49962 4.53319 4.54098 4.62038 4.69659 Alpha virt. eigenvalues -- 4.70873 4.75459 4.81430 4.82429 4.83069 Alpha virt. eigenvalues -- 4.88695 4.94711 4.98140 5.01647 5.08857 Alpha virt. eigenvalues -- 5.22199 5.24815 5.30333 5.55809 5.61323 Alpha virt. eigenvalues -- 5.62236 5.65370 5.71834 5.72620 5.73127 Alpha virt. eigenvalues -- 5.76504 5.77502 5.91311 5.96757 6.07792 Alpha virt. eigenvalues -- 6.12968 6.19431 6.31460 6.63157 6.81080 Alpha virt. eigenvalues -- 7.38715 7.40918 7.42821 7.43346 7.56176 Alpha virt. eigenvalues -- 7.62304 7.64579 7.67216 7.69326 7.78713 Alpha virt. eigenvalues -- 7.82322 7.83145 7.84871 7.86646 8.08188 Alpha virt. eigenvalues -- 24.85869 24.95562 25.06197 25.12863 25.15276 Alpha virt. eigenvalues -- 25.16270 25.17837 25.25974 25.26894 25.27767 Alpha virt. eigenvalues -- 25.29241 25.32684 25.33785 25.44575 37.11524 Alpha virt. eigenvalues -- 51.73741 51.79926 51.80109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.489004 -0.631369 0.031995 -0.261793 0.217090 -0.035666 2 C -0.631369 7.400892 0.441040 0.262121 -1.004551 0.004583 3 O 0.031995 0.441040 8.166554 0.018541 0.016730 0.000424 4 N -0.261793 0.262121 0.018541 7.060238 0.388629 -0.001765 5 C 0.217090 -1.004551 0.016730 0.388629 7.609963 0.413463 6 O -0.035666 0.004583 0.000424 -0.001765 0.413463 8.188643 7 C -0.230462 0.335750 -0.037275 -0.230692 -0.845193 0.048279 8 H -0.071125 0.010080 0.000396 0.004556 -0.086659 -0.005322 9 C -0.213401 0.751700 -0.020876 0.119175 -0.569617 -0.048475 10 H 0.019377 -0.003105 0.000045 -0.001673 -0.036717 -0.000191 11 O -0.168063 0.036891 -0.000183 -0.012295 0.003341 0.000410 12 C -0.767729 -0.886176 -0.008004 0.198505 0.791680 -0.016329 13 H -0.009260 -0.013735 -0.001025 -0.002302 -0.003530 0.000044 14 C 0.141321 0.131857 -0.034837 -0.060878 -0.564479 0.019900 15 H -0.000443 -0.016044 -0.000534 0.001134 0.001147 -0.000080 16 C 0.330198 -0.406174 0.023415 -0.039322 -0.038428 -0.005032 17 H 0.002069 0.004256 -0.000122 0.001079 -0.026478 0.000020 18 C -0.546132 -0.818365 -0.095564 -0.418778 -0.740576 0.041578 19 C -0.443762 0.623896 -0.020209 -0.075527 -0.386771 0.005173 20 C -0.136651 -0.159543 -0.000886 -0.129075 -0.021792 0.001519 21 C 0.024913 0.029661 0.001557 0.022348 0.018069 -0.001800 22 C -0.023484 -0.000632 -0.000365 -0.012337 -0.120456 -0.054293 23 C 0.641264 -0.312309 0.043916 0.041399 0.649281 -0.035933 24 H 0.002130 -0.001812 0.000250 0.011595 0.017888 -0.007765 25 H 0.000071 0.000541 -0.000008 0.000810 0.000618 0.000038 26 H -0.000009 0.000100 0.000012 0.000707 0.000016 0.000009 27 H -0.000028 0.000557 0.000044 0.000406 0.000239 -0.000005 28 H -0.001916 0.022526 -0.011581 0.005154 0.003084 -0.000039 29 H 0.524678 -0.083513 -0.005289 0.008384 -0.010499 0.000488 7 8 9 10 11 12 1 C -0.230462 -0.071125 -0.213401 0.019377 -0.168063 -0.767729 2 C 0.335750 0.010080 0.751700 -0.003105 0.036891 -0.886176 3 O -0.037275 0.000396 -0.020876 0.000045 -0.000183 -0.008004 4 N -0.230692 0.004556 0.119175 -0.001673 -0.012295 0.198505 5 C -0.845193 -0.086659 -0.569617 -0.036717 0.003341 0.791680 6 O 0.048279 -0.005322 -0.048475 -0.000191 0.000410 -0.016329 7 C 7.783792 0.521767 -1.109309 0.014945 -0.191251 -0.048452 8 H 0.521767 0.517080 -0.000718 -0.006275 0.000363 -0.024968 9 C -1.109309 -0.000718 8.274288 0.415929 0.262802 -1.020664 10 H 0.014945 -0.006275 0.415929 0.509292 -0.046391 0.012758 11 O -0.191251 0.000363 0.262802 -0.046391 8.369798 0.164088 12 C -0.048452 -0.024968 -1.020664 0.012758 0.164088 8.396136 13 H 0.013014 0.000091 0.012544 -0.000146 -0.043023 0.421696 14 C 0.230434 0.023845 0.313152 0.002068 0.034930 -1.461084 15 H 0.013200 0.000010 -0.011850 -0.000055 0.001710 -0.029505 16 C 0.357954 -0.007086 -1.349573 -0.012586 -0.064230 0.274181 17 H 0.008294 -0.000142 -0.030356 -0.001840 0.002090 -0.007331 18 C -0.573224 0.009273 0.309197 0.000195 0.027376 -0.275661 19 C 0.885350 -0.004370 -0.705311 0.002388 -0.010216 0.707500 20 C -0.036260 0.000149 0.011254 -0.000084 -0.000584 0.118042 21 C 0.019394 -0.000180 -0.011959 0.000023 -0.000101 0.009002 22 C -0.077343 0.000340 0.062585 -0.000221 0.000154 -0.025613 23 C -0.695548 -0.003127 0.510250 -0.002949 0.000387 -0.474472 24 H -0.003681 -0.000003 -0.001011 -0.000001 -0.000006 0.000312 25 H -0.000019 0.000000 -0.000044 0.000000 -0.000000 -0.000001 26 H -0.000016 -0.000000 -0.000009 0.000000 0.000000 0.000005 27 H 0.000047 -0.000000 -0.000001 -0.000000 -0.000000 -0.000084 28 H 0.000977 0.000006 -0.000421 0.000001 0.000027 -0.003377 29 H -0.063447 -0.005385 -0.018040 0.000012 -0.000065 0.002167 13 14 15 16 17 18 1 C -0.009260 0.141321 -0.000443 0.330198 0.002069 -0.546132 2 C -0.013735 0.131857 -0.016044 -0.406174 0.004256 -0.818365 3 O -0.001025 -0.034837 -0.000534 0.023415 -0.000122 -0.095564 4 N -0.002302 -0.060878 0.001134 -0.039322 0.001079 -0.418778 5 C -0.003530 -0.564479 0.001147 -0.038428 -0.026478 -0.740576 6 O 0.000044 0.019900 -0.000080 -0.005032 0.000020 0.041578 7 C 0.013014 0.230434 0.013200 0.357954 0.008294 -0.573224 8 H 0.000091 0.023845 0.000010 -0.007086 -0.000142 0.009273 9 C 0.012544 0.313152 -0.011850 -1.349573 -0.030356 0.309197 10 H -0.000146 0.002068 -0.000055 -0.012586 -0.001840 0.000195 11 O -0.043023 0.034930 0.001710 -0.064230 0.002090 0.027376 12 C 0.421696 -1.461084 -0.029505 0.274181 -0.007331 -0.275661 13 H 0.509523 -0.014699 -0.001417 0.004560 -0.000057 -0.000450 14 C -0.014699 6.619030 0.458104 0.126922 -0.027186 0.510762 15 H -0.001417 0.458104 0.488610 -0.032349 -0.003279 -0.006801 16 C 0.004560 0.126922 -0.032349 6.516896 0.453905 -0.138907 17 H -0.000057 -0.027186 -0.003279 0.453905 0.484911 0.003235 18 C -0.000450 0.510762 -0.006801 -0.138907 0.003235 18.404587 19 C -0.002537 -0.550063 0.007527 0.456114 -0.000470 -4.162634 20 C -0.000363 -0.106638 0.002032 0.022668 0.000709 1.269879 21 C -0.000021 -0.006042 0.000169 0.002951 0.000063 -2.137085 22 C 0.000051 0.010652 -0.000056 -0.031159 -0.000043 0.630279 23 C 0.001554 0.334574 -0.004086 -0.372090 0.000035 -5.011781 24 H 0.000000 0.000203 0.000001 0.000461 0.000003 -0.127393 25 H -0.000000 -0.000011 -0.000000 0.000037 -0.000000 0.027282 26 H -0.000000 -0.000023 0.000000 0.000025 -0.000000 0.004693 27 H 0.000000 0.000083 -0.000000 0.000008 0.000000 0.026865 28 H 0.000000 0.006536 -0.000111 -0.001941 -0.000028 -0.083744 29 H -0.006013 -0.009371 -0.000144 0.021653 0.000018 0.006917 19 20 21 22 23 24 1 C -0.443762 -0.136651 0.024913 -0.023484 0.641264 0.002130 2 C 0.623896 -0.159543 0.029661 -0.000632 -0.312309 -0.001812 3 O -0.020209 -0.000886 0.001557 -0.000365 0.043916 0.000250 4 N -0.075527 -0.129075 0.022348 -0.012337 0.041399 0.011595 5 C -0.386771 -0.021792 0.018069 -0.120456 0.649281 0.017888 6 O 0.005173 0.001519 -0.001800 -0.054293 -0.035933 -0.007765 7 C 0.885350 -0.036260 0.019394 -0.077343 -0.695548 -0.003681 8 H -0.004370 0.000149 -0.000180 0.000340 -0.003127 -0.000003 9 C -0.705311 0.011254 -0.011959 0.062585 0.510250 -0.001011 10 H 0.002388 -0.000084 0.000023 -0.000221 -0.002949 -0.000001 11 O -0.010216 -0.000584 -0.000101 0.000154 0.000387 -0.000006 12 C 0.707500 0.118042 0.009002 -0.025613 -0.474472 0.000312 13 H -0.002537 -0.000363 -0.000021 0.000051 0.001554 0.000000 14 C -0.550063 -0.106638 -0.006042 0.010652 0.334574 0.000203 15 H 0.007527 0.002032 0.000169 -0.000056 -0.004086 0.000001 16 C 0.456114 0.022668 0.002951 -0.031159 -0.372090 0.000461 17 H -0.000470 0.000709 0.000063 -0.000043 0.000035 0.000003 18 C -4.162634 1.269879 -2.137085 0.630279 -5.011781 -0.127393 19 C 17.879591 -1.663066 1.313267 -2.354597 -6.388804 0.008999 20 C -1.663066 8.386726 -0.508490 1.119519 -2.112408 -0.012970 21 C 1.313267 -0.508490 6.012563 -0.371288 1.287690 0.023965 22 C -2.354597 1.119519 -0.371288 7.552378 -0.420420 -0.079524 23 C -6.388804 -2.112408 1.287690 -0.420420 18.009713 0.539088 24 H 0.008999 -0.012970 0.023965 -0.079524 0.539088 0.516722 25 H 0.002726 0.010847 -0.058001 0.438710 -0.065173 -0.005209 26 H 0.005321 -0.049892 0.444057 -0.045795 -0.000250 -0.000213 27 H -0.049479 0.430295 -0.061574 0.011792 -0.001079 0.000056 28 H 0.464050 -0.062895 0.014787 -0.003592 0.014679 -0.000195 29 H -0.000842 0.000365 -0.000080 0.000062 -0.003028 -0.000000 25 26 27 28 29 1 C 0.000071 -0.000009 -0.000028 -0.001916 0.524678 2 C 0.000541 0.000100 0.000557 0.022526 -0.083513 3 O -0.000008 0.000012 0.000044 -0.011581 -0.005289 4 N 0.000810 0.000707 0.000406 0.005154 0.008384 5 C 0.000618 0.000016 0.000239 0.003084 -0.010499 6 O 0.000038 0.000009 -0.000005 -0.000039 0.000488 7 C -0.000019 -0.000016 0.000047 0.000977 -0.063447 8 H 0.000000 -0.000000 -0.000000 0.000006 -0.005385 9 C -0.000044 -0.000009 -0.000001 -0.000421 -0.018040 10 H 0.000000 0.000000 -0.000000 0.000001 0.000012 11 O -0.000000 0.000000 -0.000000 0.000027 -0.000065 12 C -0.000001 0.000005 -0.000084 -0.003377 0.002167 13 H -0.000000 -0.000000 0.000000 0.000000 -0.006013 14 C -0.000011 -0.000023 0.000083 0.006536 -0.009371 15 H -0.000000 0.000000 -0.000000 -0.000111 -0.000144 16 C 0.000037 0.000025 0.000008 -0.001941 0.021653 17 H -0.000000 -0.000000 0.000000 -0.000028 0.000018 18 C 0.027282 0.004693 0.026865 -0.083744 0.006917 19 C 0.002726 0.005321 -0.049479 0.464050 -0.000842 20 C 0.010847 -0.049892 0.430295 -0.062895 0.000365 21 C -0.058001 0.444057 -0.061574 0.014787 -0.000080 22 C 0.438710 -0.045795 0.011792 -0.003592 0.000062 23 C -0.065173 -0.000250 -0.001079 0.014679 -0.003028 24 H -0.005209 -0.000213 0.000056 -0.000195 -0.000000 25 H 0.547001 -0.004967 -0.000231 0.000063 0.000000 26 H -0.004967 0.546898 -0.004988 -0.000221 0.000000 27 H -0.000231 -0.004988 0.548498 -0.005146 -0.000000 28 H 0.000063 -0.000221 -0.005146 0.519624 0.000015 29 H 0.000000 0.000000 -0.000000 0.000015 0.514782 Mulliken charges: 1 1 C 0.117184 2 C 0.280876 3 O -0.508161 4 N 0.101657 5 C 0.324510 6 O -0.511874 7 C -0.091025 8 H 0.127404 9 C 0.068757 10 H 0.135201 11 O -0.367958 12 C -0.046626 13 H 0.135499 14 C -0.129061 15 H 0.133111 16 C -0.093071 17 H 0.136641 18 C -0.135025 19 C 0.456754 20 C -0.372406 21 C -0.067859 22 C -0.205306 23 C -0.170371 24 H 0.118110 25 H 0.104921 26 H 0.104540 27 H 0.103725 28 H 0.123678 29 H 0.126176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243359 2 C 0.280876 3 O -0.508161 4 N 0.101657 5 C 0.324510 6 O -0.511874 7 C 0.036379 9 C 0.203958 11 O -0.367958 12 C 0.088873 14 C 0.004049 16 C 0.043570 18 C -0.135025 19 C 0.580432 20 C -0.268681 21 C 0.036681 22 C -0.100385 23 C -0.052261 Electronic spatial extent (au): = 4001.5430 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2783 Y= -0.0473 Z= 0.3236 Tot= 0.4294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.7019 YY= -109.7844 ZZ= -101.9205 XY= 0.2168 XZ= -3.8974 YZ= -9.6065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4337 YY= -5.6488 ZZ= 2.2151 XY= 0.2168 XZ= -3.8974 YZ= -9.6065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -80.2831 YYY= -10.1515 ZZZ= -4.6516 XYY= 19.6027 XXY= 7.7785 XXZ= -3.6006 XZZ= 19.1343 YZZ= 9.0929 YYZ= 7.9970 XYZ= 19.3139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3952.0276 YYYY= -968.9266 ZZZZ= -551.1672 XXXY= -20.4521 XXXZ= -84.8821 YYYX= -1.0484 YYYZ= -49.1049 ZZZX= -13.3443 ZZZY= 3.4208 XXYY= -725.0487 XXZZ= -774.4022 YYZZ= -241.9325 XXYZ= -21.5371 YYXZ= -1.8426 ZZXY= 14.2042 N-N= 1.311950492878D+03 E-N=-4.532808789920D+03 KE= 8.147807735614D+02 B after Tr= -0.005557 0.007988 0.011158 Rot= 1.000000 0.000942 -0.000294 0.000059 Ang= 0.11 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 N,2,B3,3,A2,1,D1,0 C,4,B4,2,A3,3,D2,0 O,5,B5,4,A4,2,D3,0 C,5,B6,6,A5,4,D4,0 H,7,B7,5,A6,6,D5,0 C,7,B8,5,A7,6,D6,0 H,9,B9,7,A8,5,D7,0 O,9,B10,7,A9,5,D8,0 C,1,B11,2,A10,3,D9,0 H,12,B12,1,A11,2,D10,0 C,12,B13,1,A12,2,D11,0 H,14,B14,12,A13,1,D12,0 C,9,B15,7,A14,5,D13,0 H,16,B16,9,A15,7,D14,0 C,4,B17,2,A16,3,D15,0 C,18,B18,4,A17,2,D16,0 C,19,B19,18,A18,4,D17,0 C,20,B20,19,A19,18,D18,0 C,21,B21,20,A20,19,D19,0 C,18,B22,4,A21,2,D20,0 H,23,B23,18,A22,4,D21,0 H,22,B24,23,A23,18,D22,0 H,21,B25,20,A24,19,D23,0 H,20,B26,19,A25,18,D24,0 H,19,B27,18,A26,4,D25,0 H,1,B28,2,A27,3,D26,0 Variables: B1=1.50924466 B2=1.21410538 B3=1.40489052 B4=1.40519708 B5=1.21405662 B6=1.50864263 B7=1.09007365 B8=1.56927427 B9=1.08660756 B10=1.43971995 B11=1.57010925 B12=1.08663804 B13=1.5133148 B14=1.0826094 B15=1.51345757 B16=1.08259125 B17=1.42160046 B18=1.39575992 B19=1.39367184 B20=1.39619788 B21=1.3960234 B22=1.39511455 B23=1.08416254 B24=1.08517912 B25=1.08518668 B26=1.08523116 B27=1.08418051 B28=1.08999702 A1=127.16641256 A2=124.93400103 A3=113.02110882 A4=124.90479682 A5=127.20698903 A6=110.93568157 A7=113.9191302 A8=115.52767507 A9=99.96712511 A10=113.97629585 A11=115.53739125 A12=106.89779177 A13=125.95167613 A14=106.99600282 A15=125.93545726 A16=123.60233022 A17=119.4847924 A18=119.2411966 A19=120.29379381 A20=119.90320394 A21=119.49815893 A22=119.80075667 A23=119.542395 A24=120.04884526 A25=119.55929731 A26=119.84833557 A27=110.82629046 D1=-178.35520826 D2=178.67260852 D3=-178.68963786 D4=-178.18947206 D5=-56.72582987 D6=68.51760416 D7=-91.12498986 D8=149.47579771 D9=-68.28891137 D10=91.57490363 D11=-42.58596782 D12=101.06106261 D13=43.03908073 D14=-100.6201139 D15=3.54797537 D16=48.24284864 D17=179.74816795 D18=-0.44238804 D19=0.21523553 D20=-132.23979994 D21=0.16594747 D22=179.75525796 D23=-179.81964068 D24=179.69658851 D25=-0.87797982 D26=57.02142508 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-23\FOpt\RMP2-FC\6-311+G(2d,p)\C14H11N1O3\BESSELMAN\ 11-Apr-2024\0\\#N MP2/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C14H11 O3N endo product (MP2)\\0,1\C,0.0095854428,-0.0314785013,-0.0383472404 \C,0.0120996513,-0.0693030617,1.4704212714\O,0.9807031363,-0.072510469 2,2.2024382647\N,-1.3241358492,-0.068035168,1.9042304993\C,-2.24599903 46,-0.0342285828,0.8442285165\O,-3.4527475936,-0.0039535548,0.97374616 94\C,-1.4660268326,-0.0046946853,-0.4468073799\H,-1.767544998,-0.82140 21033,-1.1028076494\C,-1.5472284914,1.3651858188,-1.2080270756\H,-2.35 10886666,1.4504724484,-1.9341475904\O,-0.2601786908,1.3684118176,-1.85 3229312\C,0.5183082787,1.3251120585,-0.6434143336\H,1.5822965293,1.372 1148071,-0.8590575207\C,-0.0994996686,2.4336031949,0.1810142153\H,0.39 5667442,2.9963448008,0.9621509107\C,-1.3957042788,2.4571511931,-0.1711 057467\H,-2.1998745885,3.0392012181,0.2607873995\C,-1.7074045274,0.002 8853931,3.2713527501\C,-1.1293733612,0.9678588072,4.0977013578\C,-1.51 27258682,1.0362760545,5.4358646988\C,-2.4710108878,0.1548023288,5.9399 107345\C,-3.0451305249,-0.8026867405,5.1017683455\C,-2.6628372995,-0.8 864041611,3.7639549383\H,-3.1029439808,-1.6248095321,3.1032946423\H,-3 .7908175246,-1.4893501372,5.4891415434\H,-2.7687014462,0.2135151467,6. 9818144114\H,-1.0629700739,1.7813364703,6.0841943778\H,-0.3840094972,1 .6453520359,3.6965991007\H,0.5767918517,-0.8673224439,-0.4479022357\\V ersion=ES64L-G16RevC.01\State=1-A\HF=-815.8025649\MP2=-818.6342512\RMS D=2.101e-09\RMSF=2.958e-05\Dipole=-0.058759,0.1241246,0.1347876\PG=C01 [X(C14H11N1O3)]\\@ The archive entry for this job was punched. THE ENLIGHTENED ONE, BECAUSE HE SAW MANKIND DROWNING IN THE GREAT SEA OF BIRTH, DEATH, AND SORROW, LONGED TO SAVE THEM, FOR THIS HE WAS MOVED TO PITY. BECAUSE HE SAW MEN OF THE WORLD STRAYING IN FALSE PATHS, AND NONE TO GUIDE THEM, FOR THIS HE WAS MOVED TO PITY. .................. BECAUSE HE SAW THE MEN OF THE WORLD PLOUGHING THEIR FIELDS, SOWING THE SEED, TRAFFICKING, HUCKSTERING, BUYING, SELLING, AND AT THE END WINNOWING NOTHING BUT BITTERNESS, FOR THIS HE WAS MOVED TO PITY...... BUDAH'S PITY - UPSAKA SILA SUTRA Job cpu time: 1 days 11 hours 59 minutes 59.0 seconds. Elapsed time: 0 days 2 hours 15 minutes 45.2 seconds. File lengths (MBytes): RWF= 122903 Int= 0 D2E= 0 Chk= 32 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 11 08:59:19 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 ---------------------------------------------------------------------- 1/10=4,29=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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/306969.kestrel.chem.wisc.edu/Gau-113656.chk" ---------------------------- C14H11O3N endo product (MP2) ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0095854428,-0.0314785013,-0.0383472404 C,0,0.0120996513,-0.0693030617,1.4704212714 O,0,0.9807031363,-0.0725104692,2.2024382647 N,0,-1.3241358492,-0.068035168,1.9042304993 C,0,-2.2459990346,-0.0342285828,0.8442285165 O,0,-3.4527475936,-0.0039535548,0.9737461694 C,0,-1.4660268326,-0.0046946853,-0.4468073799 H,0,-1.767544998,-0.8214021033,-1.1028076494 C,0,-1.5472284914,1.3651858188,-1.2080270756 H,0,-2.3510886666,1.4504724484,-1.9341475904 O,0,-0.2601786908,1.3684118176,-1.853229312 C,0,0.5183082787,1.3251120585,-0.6434143336 H,0,1.5822965293,1.3721148071,-0.8590575207 C,0,-0.0994996686,2.4336031949,0.1810142153 H,0,0.395667442,2.9963448008,0.9621509107 C,0,-1.3957042788,2.4571511931,-0.1711057467 H,0,-2.1998745885,3.0392012181,0.2607873995 C,0,-1.7074045274,0.0028853931,3.2713527501 C,0,-1.1293733612,0.9678588072,4.0977013578 C,0,-1.5127258682,1.0362760545,5.4358646988 C,0,-2.4710108878,0.1548023288,5.9399107345 C,0,-3.0451305249,-0.8026867405,5.1017683455 C,0,-2.6628372995,-0.8864041611,3.7639549383 H,0,-3.1029439808,-1.6248095321,3.1032946423 H,0,-3.7908175246,-1.4893501372,5.4891415434 H,0,-2.7687014462,0.2135151467,6.9818144114 H,0,-1.0629700739,1.7813364703,6.0841943778 H,0,-0.3840094972,1.6453520359,3.6965991007 H,0,0.5767918517,-0.8673224439,-0.4479022357 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5092 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.5313 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.5701 calculate D2E/DX2 analytically ! ! R4 R(1,29) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2141 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.4049 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.4052 calculate D2E/DX2 analytically ! ! R8 R(4,18) 1.4216 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.2141 calculate D2E/DX2 analytically ! ! R10 R(5,7) 1.5086 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.5693 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0866 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.4397 calculate D2E/DX2 analytically ! ! R15 R(9,16) 1.5135 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.4393 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0866 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.5133 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0826 calculate D2E/DX2 analytically ! ! R20 R(14,16) 1.3434 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.0826 calculate D2E/DX2 analytically ! ! R22 R(18,19) 1.3958 calculate D2E/DX2 analytically ! ! R23 R(18,23) 1.3951 calculate D2E/DX2 analytically ! ! R24 R(19,20) 1.3937 calculate D2E/DX2 analytically ! ! R25 R(19,28) 1.0842 calculate D2E/DX2 analytically ! ! R26 R(20,21) 1.3962 calculate D2E/DX2 analytically ! ! R27 R(20,27) 1.0852 calculate D2E/DX2 analytically ! ! R28 R(21,22) 1.396 calculate D2E/DX2 analytically ! ! R29 R(21,26) 1.0852 calculate D2E/DX2 analytically ! ! R30 R(22,23) 1.3939 calculate D2E/DX2 analytically ! ! R31 R(22,25) 1.0852 calculate D2E/DX2 analytically ! ! R32 R(23,24) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 105.5866 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 113.9763 calculate D2E/DX2 analytically ! ! A3 A(2,1,29) 110.8263 calculate D2E/DX2 analytically ! ! A4 A(7,1,12) 101.2045 calculate D2E/DX2 analytically ! ! A5 A(7,1,29) 114.4959 calculate D2E/DX2 analytically ! ! A6 A(12,1,29) 110.4353 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 127.1664 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 107.8834 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 124.934 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 113.0211 calculate D2E/DX2 analytically ! ! A11 A(2,4,18) 123.6023 calculate D2E/DX2 analytically ! ! A12 A(5,4,18) 123.1865 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 124.9048 calculate D2E/DX2 analytically ! ! A14 A(4,5,7) 107.8686 calculate D2E/DX2 analytically ! ! A15 A(6,5,7) 127.207 calculate D2E/DX2 analytically ! ! A16 A(1,7,5) 105.6397 calculate D2E/DX2 analytically ! ! A17 A(1,7,8) 114.4534 calculate D2E/DX2 analytically ! ! A18 A(1,7,9) 101.2165 calculate D2E/DX2 analytically ! ! A19 A(5,7,8) 110.9357 calculate D2E/DX2 analytically ! ! A20 A(5,7,9) 113.9191 calculate D2E/DX2 analytically ! ! A21 A(8,7,9) 110.3525 calculate D2E/DX2 analytically ! ! A22 A(7,9,10) 115.5277 calculate D2E/DX2 analytically ! ! A23 A(7,9,11) 99.9671 calculate D2E/DX2 analytically ! ! A24 A(7,9,16) 106.996 calculate D2E/DX2 analytically ! ! A25 A(10,9,11) 111.2043 calculate D2E/DX2 analytically ! ! A26 A(10,9,16) 118.3772 calculate D2E/DX2 analytically ! ! A27 A(11,9,16) 102.4696 calculate D2E/DX2 analytically ! ! A28 A(9,11,12) 96.1289 calculate D2E/DX2 analytically ! ! A29 A(1,12,11) 100.0594 calculate D2E/DX2 analytically ! ! A30 A(1,12,13) 115.5374 calculate D2E/DX2 analytically ! ! A31 A(1,12,14) 106.8978 calculate D2E/DX2 analytically ! ! A32 A(11,12,13) 111.1921 calculate D2E/DX2 analytically ! ! A33 A(11,12,14) 102.4198 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 118.4353 calculate D2E/DX2 analytically ! ! A35 A(12,14,15) 125.9517 calculate D2E/DX2 analytically ! ! A36 A(12,14,16) 105.3048 calculate D2E/DX2 analytically ! ! A37 A(15,14,16) 128.4133 calculate D2E/DX2 analytically ! ! A38 A(9,16,14) 105.2801 calculate D2E/DX2 analytically ! ! A39 A(9,16,17) 125.9355 calculate D2E/DX2 analytically ! ! A40 A(14,16,17) 128.4321 calculate D2E/DX2 analytically ! ! A41 A(4,18,19) 119.4848 calculate D2E/DX2 analytically ! ! A42 A(4,18,23) 119.4982 calculate D2E/DX2 analytically ! ! A43 A(19,18,23) 121.0153 calculate D2E/DX2 analytically ! ! A44 A(18,19,20) 119.2412 calculate D2E/DX2 analytically ! ! A45 A(18,19,28) 119.8483 calculate D2E/DX2 analytically ! ! A46 A(20,19,28) 120.9074 calculate D2E/DX2 analytically ! ! A47 A(19,20,21) 120.2938 calculate D2E/DX2 analytically ! ! A48 A(19,20,27) 119.5593 calculate D2E/DX2 analytically ! ! A49 A(21,20,27) 120.1468 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 119.9032 calculate D2E/DX2 analytically ! ! A51 A(20,21,26) 120.0488 calculate D2E/DX2 analytically ! ! A52 A(22,21,26) 120.0479 calculate D2E/DX2 analytically ! ! A53 A(21,22,23) 120.3068 calculate D2E/DX2 analytically ! ! A54 A(21,22,25) 120.1505 calculate D2E/DX2 analytically ! ! A55 A(23,22,25) 119.5424 calculate D2E/DX2 analytically ! ! A56 A(18,23,22) 119.2376 calculate D2E/DX2 analytically ! ! A57 A(18,23,24) 119.8008 calculate D2E/DX2 analytically ! ! A58 A(22,23,24) 120.9596 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) -178.461 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 0.1222 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -68.2889 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,4) 110.2943 calculate D2E/DX2 analytically ! ! D5 D(29,1,2,3) 57.0214 calculate D2E/DX2 analytically ! ! D6 D(29,1,2,4) -124.3954 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,5) -0.2342 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,8) -122.5733 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,9) 118.7619 calculate D2E/DX2 analytically ! ! D10 D(12,1,7,5) -119.2681 calculate D2E/DX2 analytically ! ! D11 D(12,1,7,8) 118.3928 calculate D2E/DX2 analytically ! ! D12 D(12,1,7,9) -0.272 calculate D2E/DX2 analytically ! ! D13 D(29,1,7,5) 121.9553 calculate D2E/DX2 analytically ! ! D14 D(29,1,7,8) -0.3838 calculate D2E/DX2 analytically ! ! D15 D(29,1,7,9) -119.0487 calculate D2E/DX2 analytically ! ! D16 D(2,1,12,11) -148.9762 calculate D2E/DX2 analytically ! ! D17 D(2,1,12,13) 91.5749 calculate D2E/DX2 analytically ! ! D18 D(2,1,12,14) -42.586 calculate D2E/DX2 analytically ! ! D19 D(7,1,12,11) -36.1536 calculate D2E/DX2 analytically ! ! D20 D(7,1,12,13) -155.6026 calculate D2E/DX2 analytically ! ! D21 D(7,1,12,14) 70.2366 calculate D2E/DX2 analytically ! ! D22 D(29,1,12,11) 85.5065 calculate D2E/DX2 analytically ! ! D23 D(29,1,12,13) -33.9425 calculate D2E/DX2 analytically ! ! D24 D(29,1,12,14) -168.1033 calculate D2E/DX2 analytically ! ! D25 D(1,2,4,5) 0.0498 calculate D2E/DX2 analytically ! ! D26 D(1,2,4,18) -175.0748 calculate D2E/DX2 analytically ! ! D27 D(3,2,4,5) 178.6726 calculate D2E/DX2 analytically ! ! D28 D(3,2,4,18) 3.548 calculate D2E/DX2 analytically ! ! D29 D(2,4,5,6) -178.6896 calculate D2E/DX2 analytically ! ! D30 D(2,4,5,7) -0.2047 calculate D2E/DX2 analytically ! ! D31 D(18,4,5,6) -3.5417 calculate D2E/DX2 analytically ! ! D32 D(18,4,5,7) 174.9433 calculate D2E/DX2 analytically ! ! D33 D(2,4,18,19) 48.2428 calculate D2E/DX2 analytically ! ! D34 D(2,4,18,23) -132.2398 calculate D2E/DX2 analytically ! ! D35 D(5,4,18,19) -126.3942 calculate D2E/DX2 analytically ! ! D36 D(5,4,18,23) 53.1232 calculate D2E/DX2 analytically ! ! D37 D(4,5,7,1) 0.2681 calculate D2E/DX2 analytically ! ! D38 D(4,5,7,8) 124.8342 calculate D2E/DX2 analytically ! ! D39 D(4,5,7,9) -109.9224 calculate D2E/DX2 analytically ! ! D40 D(6,5,7,1) 178.7081 calculate D2E/DX2 analytically ! ! D41 D(6,5,7,8) -56.7258 calculate D2E/DX2 analytically ! ! D42 D(6,5,7,9) 68.5176 calculate D2E/DX2 analytically ! ! D43 D(1,7,9,10) 156.0068 calculate D2E/DX2 analytically ! ! D44 D(1,7,9,11) 36.6076 calculate D2E/DX2 analytically ! ! D45 D(1,7,9,16) -69.8291 calculate D2E/DX2 analytically ! ! D46 D(5,7,9,10) -91.125 calculate D2E/DX2 analytically ! ! D47 D(5,7,9,11) 149.4758 calculate D2E/DX2 analytically ! ! D48 D(5,7,9,16) 43.0391 calculate D2E/DX2 analytically ! ! D49 D(8,7,9,10) 34.4276 calculate D2E/DX2 analytically ! ! D50 D(8,7,9,11) -84.9716 calculate D2E/DX2 analytically ! ! D51 D(8,7,9,16) 168.5917 calculate D2E/DX2 analytically ! ! D52 D(7,9,11,12) -60.6178 calculate D2E/DX2 analytically ! ! D53 D(10,9,11,12) 176.8683 calculate D2E/DX2 analytically ! ! D54 D(16,9,11,12) 49.4307 calculate D2E/DX2 analytically ! ! D55 D(7,9,16,14) 73.0202 calculate D2E/DX2 analytically ! ! D56 D(7,9,16,17) -100.6201 calculate D2E/DX2 analytically ! ! D57 D(10,9,16,14) -154.3483 calculate D2E/DX2 analytically ! ! D58 D(10,9,16,17) 32.0114 calculate D2E/DX2 analytically ! ! D59 D(11,9,16,14) -31.6321 calculate D2E/DX2 analytically ! ! D60 D(11,9,16,17) 154.7276 calculate D2E/DX2 analytically ! ! D61 D(9,11,12,1) 60.4429 calculate D2E/DX2 analytically ! ! D62 D(9,11,12,13) -176.9846 calculate D2E/DX2 analytically ! ! D63 D(9,11,12,14) -49.5159 calculate D2E/DX2 analytically ! ! D64 D(1,12,14,15) 101.0611 calculate D2E/DX2 analytically ! ! D65 D(1,12,14,16) -72.7814 calculate D2E/DX2 analytically ! ! D66 D(11,12,14,15) -154.2349 calculate D2E/DX2 analytically ! ! D67 D(11,12,14,16) 31.9226 calculate D2E/DX2 analytically ! ! D68 D(13,12,14,15) -31.538 calculate D2E/DX2 analytically ! ! D69 D(13,12,14,16) 154.6196 calculate D2E/DX2 analytically ! ! D70 D(12,14,16,9) -0.1653 calculate D2E/DX2 analytically ! ! D71 D(12,14,16,17) 173.2603 calculate D2E/DX2 analytically ! ! D72 D(15,14,16,9) -173.8029 calculate D2E/DX2 analytically ! ! D73 D(15,14,16,17) -0.3773 calculate D2E/DX2 analytically ! ! D74 D(4,18,19,20) 179.7482 calculate D2E/DX2 analytically ! ! D75 D(4,18,19,28) -0.878 calculate D2E/DX2 analytically ! ! D76 D(23,18,19,20) 0.2383 calculate D2E/DX2 analytically ! ! D77 D(23,18,19,28) 179.6122 calculate D2E/DX2 analytically ! ! D78 D(4,18,23,22) -179.3163 calculate D2E/DX2 analytically ! ! D79 D(4,18,23,24) 0.1659 calculate D2E/DX2 analytically ! ! D80 D(19,18,23,22) 0.1935 calculate D2E/DX2 analytically ! ! D81 D(19,18,23,24) 179.6757 calculate D2E/DX2 analytically ! ! D82 D(18,19,20,21) -0.4424 calculate D2E/DX2 analytically ! ! D83 D(18,19,20,27) 179.6966 calculate D2E/DX2 analytically ! ! D84 D(28,19,20,21) -179.8094 calculate D2E/DX2 analytically ! ! D85 D(28,19,20,27) 0.3296 calculate D2E/DX2 analytically ! ! D86 D(19,20,21,22) 0.2152 calculate D2E/DX2 analytically ! ! D87 D(19,20,21,26) -179.8196 calculate D2E/DX2 analytically ! ! D88 D(27,20,21,22) -179.9246 calculate D2E/DX2 analytically ! ! D89 D(27,20,21,26) 0.0406 calculate D2E/DX2 analytically ! ! D90 D(20,21,22,23) 0.2234 calculate D2E/DX2 analytically ! ! D91 D(20,21,22,25) -179.9574 calculate D2E/DX2 analytically ! ! D92 D(26,21,22,23) -179.7417 calculate D2E/DX2 analytically ! ! D93 D(26,21,22,25) 0.0775 calculate D2E/DX2 analytically ! ! D94 D(21,22,23,18) -0.4244 calculate D2E/DX2 analytically ! ! D95 D(21,22,23,24) -179.9005 calculate D2E/DX2 analytically ! ! D96 D(25,22,23,18) 179.7553 calculate D2E/DX2 analytically ! ! D97 D(25,22,23,24) 0.2792 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009585 -0.031479 -0.038347 2 6 0 0.012100 -0.069303 1.470421 3 8 0 0.980703 -0.072510 2.202438 4 7 0 -1.324136 -0.068035 1.904230 5 6 0 -2.245999 -0.034229 0.844229 6 8 0 -3.452748 -0.003954 0.973746 7 6 0 -1.466027 -0.004695 -0.446807 8 1 0 -1.767545 -0.821402 -1.102808 9 6 0 -1.547228 1.365186 -1.208027 10 1 0 -2.351089 1.450472 -1.934148 11 8 0 -0.260179 1.368412 -1.853229 12 6 0 0.518308 1.325112 -0.643414 13 1 0 1.582297 1.372115 -0.859058 14 6 0 -0.099500 2.433603 0.181014 15 1 0 0.395667 2.996345 0.962151 16 6 0 -1.395704 2.457151 -0.171106 17 1 0 -2.199875 3.039201 0.260787 18 6 0 -1.707405 0.002885 3.271353 19 6 0 -1.129373 0.967859 4.097701 20 6 0 -1.512726 1.036276 5.435865 21 6 0 -2.471011 0.154802 5.939911 22 6 0 -3.045131 -0.802687 5.101768 23 6 0 -2.662837 -0.886404 3.763955 24 1 0 -3.102944 -1.624810 3.103295 25 1 0 -3.790818 -1.489350 5.489142 26 1 0 -2.768701 0.213515 6.981814 27 1 0 -1.062970 1.781336 6.084194 28 1 0 -0.384009 1.645352 3.696599 29 1 0 0.576792 -0.867322 -0.447902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509245 0.000000 3 O 2.442514 1.214105 0.000000 4 N 2.356641 1.404891 2.324055 0.000000 5 C 2.422108 2.343578 3.501115 1.405197 0.000000 6 O 3.607332 3.500875 4.601073 2.323983 1.214057 7 C 1.531336 2.421734 3.606881 2.356167 1.508643 8 H 2.217036 3.217809 4.363297 3.131525 2.153952 9 C 2.396350 3.415164 4.482040 3.433663 2.580386 10 H 3.370908 4.414234 5.525546 4.253662 3.151945 11 O 2.307870 3.631503 4.479340 4.160996 3.631413 12 C 1.570109 2.582429 3.204065 3.438888 3.420860 13 H 2.262092 3.157479 3.438257 4.261120 4.419823 14 C 2.477226 2.817723 3.396115 3.275271 3.337290 15 H 3.212129 3.131080 3.361317 3.638085 4.022025 16 C 2.861074 3.325582 4.204784 3.269359 2.821503 17 H 3.794769 4.002355 4.854774 3.622532 3.128658 18 C 3.728720 2.491036 2.893819 1.421600 2.486442 19 C 4.404861 3.046517 3.021062 2.433582 3.582753 20 C 5.781395 4.390005 4.231033 3.705065 4.771456 21 C 6.475155 5.117851 5.092612 4.201392 5.104149 22 C 6.028834 4.803248 5.014639 3.704833 4.399521 23 C 4.725489 3.617076 4.046745 2.433192 3.069977 24 H 4.700687 3.845695 4.460644 2.650558 2.892695 25 H 6.864516 5.712165 5.964668 4.577799 5.106766 26 H 7.553911 6.179668 6.081306 5.286577 6.164783 27 H 6.474735 5.086015 4.762497 4.578262 5.670368 28 H 4.112968 2.837748 2.654432 2.651814 3.797896 29 H 1.089997 2.153062 2.796279 3.128085 3.214311 6 7 8 9 10 6 O 0.000000 7 C 2.442342 0.000000 8 H 2.796463 1.090074 0.000000 9 C 3.204010 1.569274 2.200177 0.000000 10 H 3.432907 2.261200 2.488587 1.086608 0.000000 11 O 4.479696 2.305974 2.762349 1.439720 2.094084 12 C 4.488976 2.396795 3.169178 2.141690 3.148833 13 H 5.532125 3.370138 4.011529 3.148929 4.078416 14 C 4.220708 2.864761 3.876291 2.273075 3.241930 15 H 4.879777 3.802277 4.849612 3.338442 4.280530 16 C 3.405752 2.478234 3.428592 1.513458 2.243764 17 H 3.367312 3.210066 4.117106 2.320709 2.713792 18 C 2.885354 3.725995 4.451555 4.684694 5.441238 19 C 4.012678 4.659587 5.536607 5.336968 6.173225 20 C 4.975567 5.974247 6.802216 6.652118 7.429098 21 C 5.064761 6.467271 7.144769 7.308312 7.980848 22 C 4.224298 5.823835 6.334772 6.837902 7.420413 23 C 3.031162 4.465455 4.948854 5.570893 6.166567 24 H 2.698984 4.231725 4.485538 5.472460 5.949661 25 H 4.765447 6.545559 6.927740 7.618014 8.112989 26 H 6.050793 7.545131 8.211850 8.360134 9.011040 27 H 5.917346 6.782798 7.676176 7.320122 8.127886 28 H 4.421684 4.589252 5.570759 5.048458 5.967637 29 H 4.359321 2.217484 2.434528 3.173853 4.019152 11 12 13 14 15 11 O 0.000000 12 C 1.439295 0.000000 13 H 2.093587 1.086638 0.000000 14 C 2.301868 1.513315 2.244314 0.000000 15 H 3.317630 2.320754 2.713487 1.082609 0.000000 16 C 2.303109 2.273331 3.243312 1.343387 2.187239 17 H 3.320094 3.338293 4.282295 2.187393 2.688975 18 C 5.497314 4.693344 5.455017 4.247816 4.326214 19 C 6.027397 5.031964 5.664454 4.306911 4.033879 20 C 7.403383 6.416086 7.022677 5.618112 5.243849 21 C 8.191072 7.324331 8.008565 6.631884 6.408611 22 C 7.800104 7.087506 7.853298 6.585145 6.588487 23 C 6.512275 5.868168 6.670406 5.516395 5.681575 24 H 6.450412 5.987765 6.828856 5.833619 6.178984 25 H 8.633807 8.006123 8.795338 7.562513 7.625074 26 H 9.256591 8.377601 9.041726 7.635726 7.348042 27 H 7.988597 6.925987 7.441347 6.016749 5.462527 28 H 5.558113 4.444373 4.969409 3.614087 3.148060 29 H 2.770193 2.201912 2.489009 3.427684 4.116914 16 17 18 19 20 16 C 0.000000 17 H 1.082591 0.000000 18 C 4.239233 4.304096 0.000000 19 C 4.528978 4.489804 1.395760 0.000000 20 C 5.785387 5.591539 2.406431 1.393672 0.000000 21 C 6.618279 6.375399 2.779816 2.419667 1.396198 22 C 6.414854 6.237761 2.406009 2.795194 2.416954 23 C 5.316925 5.281751 1.395115 2.429236 2.795485 24 H 5.504432 5.536098 2.150620 3.406722 3.879569 25 H 7.304097 7.097504 3.389095 3.880369 3.401665 26 H 7.621239 7.313021 3.865002 3.402137 2.155080 27 H 6.300493 6.065216 3.389729 2.147629 1.085231 28 H 4.079422 4.128557 2.151722 1.084181 2.161023 29 H 3.875498 4.844899 4.450581 5.190511 6.527518 21 22 23 24 25 21 C 0.000000 22 C 1.396023 0.000000 23 C 2.419854 1.393880 0.000000 24 H 3.407748 2.161741 1.084163 0.000000 25 H 2.155996 1.085179 2.147592 2.486722 0.000000 26 H 1.085187 2.154914 3.402301 4.305122 2.484460 27 H 2.156156 3.401661 3.880712 4.964785 4.300306 28 H 3.407310 3.879299 3.406961 4.294016 4.964464 29 H 7.151083 6.627318 5.313690 5.169646 7.396717 26 27 28 29 26 H 0.000000 27 H 2.484614 0.000000 28 H 4.304597 2.485979 0.000000 29 H 8.219564 7.236885 4.941008 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 1.857852 -0.378732 -1.124701 2 6 0 0.434501 -0.870757 -1.025691 3 8 0 0.017485 -1.973013 -1.317549 4 7 0 -0.346165 0.170681 -0.496839 5 6 0 0.397990 1.330796 -0.223076 6 8 0 -0.054962 2.349267 0.258053 7 6 0 1.834074 1.058452 -0.596567 8 1 0 2.201382 1.804380 -1.301504 9 6 0 2.801487 0.947479 0.634051 10 1 0 3.275541 1.875398 0.942198 11 8 0 3.767761 0.018583 0.108446 12 6 0 2.840957 -1.061068 -0.108254 13 1 0 3.350385 -1.948778 -0.473271 14 6 0 2.117130 -1.139881 1.218389 15 1 0 1.635421 -2.018450 1.628409 16 6 0 2.089976 0.120339 1.682929 17 1 0 1.576686 0.505164 2.554965 18 6 0 -1.722547 0.033587 -0.168622 19 6 0 -2.142641 -1.061669 0.587739 20 6 0 -3.492363 -1.188260 0.911077 21 6 0 -4.410797 -0.224565 0.490199 22 6 0 -3.977031 0.868758 -0.261714 23 6 0 -2.631011 1.001045 -0.598808 24 1 0 -2.282336 1.846608 -1.180923 25 1 0 -4.687306 1.620506 -0.590346 26 1 0 -5.460384 -0.325565 0.746705 27 1 0 -3.825425 -2.040406 1.494724 28 1 0 -1.421412 -1.805643 0.906765 29 1 0 2.232871 -0.479820 -2.143149 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0440965 0.3095278 0.2831415 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 1311.9504928776 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= 1.05D-06 NBF= 552 NBsUse= 551 1.00D-06 EigRej= 7.97D-07 NBFU= 551 Initial guess from the checkpoint file: "/scratch/306969.kestrel.chem.wisc.edu/Gau-113656.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) = -815.802564914 A.U. after 1 cycles NFock= 1 Conv=0.80D-09 -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 0.19180166D+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= 18571166953 words. Actual scratch disk usage= 16659273961 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 = 0.1308284569D+00 E2= -0.3826193496D+00 alpha-beta T2 = 0.6668709167D+00 E2= -0.2066447540D+01 beta-beta T2 = 0.1308284569D+00 E2= -0.3826193496D+00 ANorm= 0.1388714452D+01 E2 = -0.2831686240D+01 EUMP2 = -0.81863425115323D+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= 5.77D+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= 5.07D+00 1.73D-01. 87 vectors produced by pass 2 Test12= 3.42D-14 1.11D-09 XBig12= 1.89D-01 4.24D-02. 87 vectors produced by pass 3 Test12= 3.42D-14 1.11D-09 XBig12= 4.05D-03 5.19D-03. 87 vectors produced by pass 4 Test12= 3.42D-14 1.11D-09 XBig12= 5.26D-05 7.21D-04. 87 vectors produced by pass 5 Test12= 3.42D-14 1.11D-09 XBig12= 5.32D-07 4.93D-05. 87 vectors produced by pass 6 Test12= 3.42D-14 1.11D-09 XBig12= 4.66D-09 5.09D-06. 59 vectors produced by pass 7 Test12= 3.42D-14 1.11D-09 XBig12= 3.65D-11 3.61D-07. 4 vectors produced by pass 8 Test12= 3.42D-14 1.11D-09 XBig12= 2.63D-13 3.29D-08. 3 vectors produced by pass 9 Test12= 3.42D-14 1.11D-09 XBig12= 1.87D-15 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 675 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= 11804318668 LASXX= 4892463765 LTotXX= 4892463765 LenRXX= 9812493621 LTotAB= 4920029856 MaxLAS= 5222015442 LenRXY= 0 NonZer= 14704957386 LenScr= 29525248000 LnRSAI= 5222015442 LnScr1= 10484987904 LExtra= 0 Total= 55044744967 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 = 0.1308284569D+00 E2= -0.3826193496D+00 alpha-beta T2 = 0.6668709167D+00 E2= -0.2066447540D+01 beta-beta T2 = 0.1308284569D+00 E2= -0.3826193496D+00 ANorm= 0.1963938813D+01 E2 = -0.2831686240D+01 EUMP2 = -0.81863425115323D+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=2.71D-03 Max=6.84D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=7.79D-04 Max=1.72D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=3.21D-04 Max=7.31D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=1.33D-04 Max=2.70D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.56D-05 Max=1.01D-03 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.95D-05 Max=6.21D-04 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.16D-06 Max=3.32D-04 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.59D-06 Max=1.17D-04 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=1.02D-06 Max=5.79D-05 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=4.10D-07 Max=1.82D-05 NDo= 1 LinEq1: Iter= 10 NonCon= 1 RMS=1.33D-07 Max=3.92D-06 NDo= 1 LinEq1: Iter= 11 NonCon= 1 RMS=4.63D-08 Max=7.65D-07 NDo= 1 LinEq1: Iter= 12 NonCon= 1 RMS=1.39D-08 Max=2.47D-07 NDo= 1 LinEq1: Iter= 13 NonCon= 1 RMS=5.61D-09 Max=9.81D-08 NDo= 1 LinEq1: Iter= 14 NonCon= 1 RMS=1.82D-09 Max=3.48D-08 NDo= 1 LinEq1: Iter= 15 NonCon= 1 RMS=5.98D-10 Max=1.34D-08 NDo= 1 LinEq1: Iter= 16 NonCon= 1 RMS=1.95D-10 Max=5.24D-09 NDo= 1 LinEq1: Iter= 17 NonCon= 1 RMS=7.23D-11 Max=2.13D-09 NDo= 1 LinEq1: Iter= 18 NonCon= 0 RMS=3.03D-11 Max=9.69D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 18 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 -- -20.58371 -20.55947 -20.55921 -15.63372 -11.38536 Alpha occ. eigenvalues -- -11.38533 -11.31965 -11.31955 -11.28915 -11.27330 Alpha occ. eigenvalues -- -11.27266 -11.25786 -11.25620 -11.24643 -11.24586 Alpha occ. eigenvalues -- -11.24411 -11.24337 -11.24239 -1.43298 -1.41975 Alpha occ. eigenvalues -- -1.40748 -1.29395 -1.16788 -1.13218 -1.08011 Alpha occ. eigenvalues -- -1.04067 -1.02689 -1.01689 -0.92298 -0.88193 Alpha occ. eigenvalues -- -0.85433 -0.82467 -0.82235 -0.77922 -0.77407 Alpha occ. eigenvalues -- -0.75337 -0.71081 -0.69520 -0.68945 -0.66655 Alpha occ. eigenvalues -- -0.66400 -0.64337 -0.61640 -0.61377 -0.60261 Alpha occ. eigenvalues -- -0.59967 -0.59681 -0.58884 -0.57026 -0.56713 Alpha occ. eigenvalues -- -0.54650 -0.53165 -0.52177 -0.51515 -0.50923 Alpha occ. eigenvalues -- -0.48431 -0.46915 -0.45215 -0.44199 -0.43497 Alpha occ. eigenvalues -- -0.38042 -0.34302 -0.33487 Alpha virt. eigenvalues -- 0.05608 0.06425 0.06615 0.07279 0.07734 Alpha virt. eigenvalues -- 0.07889 0.08237 0.09144 0.09724 0.09943 Alpha virt. eigenvalues -- 0.10559 0.10666 0.11112 0.11613 0.12529 Alpha virt. eigenvalues -- 0.12831 0.12901 0.13337 0.14000 0.14384 Alpha virt. eigenvalues -- 0.15015 0.15381 0.15659 0.16259 0.17162 Alpha virt. eigenvalues -- 0.17471 0.17894 0.18469 0.18894 0.19366 Alpha virt. eigenvalues -- 0.20064 0.20319 0.20656 0.21262 0.21364 Alpha virt. eigenvalues -- 0.21755 0.22158 0.22640 0.23148 0.23567 Alpha virt. eigenvalues -- 0.23895 0.24656 0.24917 0.25465 0.25848 Alpha virt. eigenvalues -- 0.26124 0.26245 0.26676 0.27292 0.27785 Alpha virt. eigenvalues -- 0.27907 0.28379 0.28987 0.29439 0.29793 Alpha virt. eigenvalues -- 0.30420 0.31020 0.31211 0.31532 0.31921 Alpha virt. eigenvalues -- 0.32330 0.32772 0.33099 0.33585 0.34204 Alpha virt. eigenvalues -- 0.35170 0.35707 0.35934 0.36877 0.37380 Alpha virt. eigenvalues -- 0.37902 0.38268 0.38663 0.39656 0.39955 Alpha virt. eigenvalues -- 0.40868 0.41460 0.42159 0.43093 0.43408 Alpha virt. eigenvalues -- 0.43679 0.44673 0.45139 0.45372 0.45402 Alpha virt. eigenvalues -- 0.45950 0.47174 0.47288 0.47814 0.48354 Alpha virt. eigenvalues -- 0.49121 0.49892 0.50431 0.50506 0.51018 Alpha virt. eigenvalues -- 0.51771 0.51954 0.52555 0.53485 0.54355 Alpha virt. eigenvalues -- 0.55571 0.56265 0.56898 0.59210 0.61175 Alpha virt. eigenvalues -- 0.61484 0.63083 0.63320 0.65585 0.67039 Alpha virt. eigenvalues -- 0.67682 0.67891 0.68584 0.69127 0.70265 Alpha virt. eigenvalues -- 0.71011 0.72181 0.72420 0.72911 0.73296 Alpha virt. eigenvalues -- 0.73784 0.74950 0.75568 0.76271 0.77491 Alpha virt. eigenvalues -- 0.78037 0.78716 0.79253 0.79476 0.80116 Alpha virt. eigenvalues -- 0.80699 0.81046 0.81468 0.82025 0.82756 Alpha virt. eigenvalues -- 0.83199 0.83613 0.83786 0.85051 0.85561 Alpha virt. eigenvalues -- 0.85870 0.86317 0.87028 0.87610 0.88540 Alpha virt. eigenvalues -- 0.88805 0.89735 0.90405 0.91164 0.91613 Alpha virt. eigenvalues -- 0.92648 0.93359 0.93773 0.94502 0.94831 Alpha virt. eigenvalues -- 0.96038 0.97044 0.98063 0.98681 0.99008 Alpha virt. eigenvalues -- 1.00147 1.00236 1.00776 1.01478 1.02052 Alpha virt. eigenvalues -- 1.03736 1.04108 1.04922 1.05350 1.06249 Alpha virt. eigenvalues -- 1.06932 1.08110 1.08566 1.09053 1.10603 Alpha virt. eigenvalues -- 1.12396 1.13603 1.14538 1.14971 1.15696 Alpha virt. eigenvalues -- 1.17689 1.18928 1.20838 1.21598 1.21987 Alpha virt. eigenvalues -- 1.24258 1.26268 1.28948 1.29348 1.30554 Alpha virt. eigenvalues -- 1.31397 1.32949 1.33886 1.34665 1.35968 Alpha virt. eigenvalues -- 1.36818 1.37356 1.38828 1.39813 1.40223 Alpha virt. eigenvalues -- 1.41276 1.41677 1.42768 1.43384 1.43795 Alpha virt. eigenvalues -- 1.44898 1.46268 1.47824 1.48892 1.49970 Alpha virt. eigenvalues -- 1.50239 1.50807 1.52049 1.52903 1.53920 Alpha virt. eigenvalues -- 1.54938 1.55504 1.55697 1.56883 1.57353 Alpha virt. eigenvalues -- 1.57713 1.58525 1.58933 1.59860 1.60496 Alpha virt. eigenvalues -- 1.61508 1.61954 1.62424 1.63066 1.63641 Alpha virt. eigenvalues -- 1.64752 1.66215 1.66693 1.67189 1.68524 Alpha virt. eigenvalues -- 1.69140 1.69728 1.72106 1.72810 1.73974 Alpha virt. eigenvalues -- 1.75024 1.75961 1.77390 1.77770 1.80195 Alpha virt. eigenvalues -- 1.80720 1.81966 1.83382 1.83994 1.86186 Alpha virt. eigenvalues -- 1.86703 1.88758 1.90435 1.91853 1.93424 Alpha virt. eigenvalues -- 1.94748 1.96419 1.98741 2.00660 2.03948 Alpha virt. eigenvalues -- 2.05024 2.06353 2.06471 2.07393 2.08034 Alpha virt. eigenvalues -- 2.09100 2.15579 2.16124 2.17215 2.18499 Alpha virt. eigenvalues -- 2.20621 2.21716 2.22643 2.24910 2.27599 Alpha virt. eigenvalues -- 2.28320 2.29315 2.31987 2.33601 2.34797 Alpha virt. eigenvalues -- 2.38787 2.40065 2.43252 2.45275 2.49204 Alpha virt. eigenvalues -- 2.50669 2.53050 2.56755 2.57308 2.57897 Alpha virt. eigenvalues -- 2.60110 2.62787 2.64557 2.65328 2.66277 Alpha virt. eigenvalues -- 2.69126 2.70431 2.72037 2.77301 2.77353 Alpha virt. eigenvalues -- 2.82472 2.84430 2.87852 2.91137 2.93118 Alpha virt. eigenvalues -- 2.94684 2.95206 2.96855 2.97579 2.98499 Alpha virt. eigenvalues -- 3.02910 3.06265 3.06653 3.07163 3.09097 Alpha virt. eigenvalues -- 3.10989 3.11839 3.13339 3.15766 3.18462 Alpha virt. eigenvalues -- 3.21000 3.21217 3.23942 3.24206 3.24375 Alpha virt. eigenvalues -- 3.25408 3.26355 3.29707 3.30890 3.31997 Alpha virt. eigenvalues -- 3.32878 3.33864 3.35382 3.39729 3.40111 Alpha virt. eigenvalues -- 3.41493 3.42550 3.43323 3.46732 3.48197 Alpha virt. eigenvalues -- 3.50075 3.51970 3.52532 3.54311 3.55239 Alpha virt. eigenvalues -- 3.57529 3.58700 3.61468 3.63843 3.64509 Alpha virt. eigenvalues -- 3.65642 3.66781 3.67325 3.68642 3.69348 Alpha virt. eigenvalues -- 3.70939 3.71758 3.73836 3.76313 3.77712 Alpha virt. eigenvalues -- 3.78543 3.80019 3.82062 3.82236 3.82535 Alpha virt. eigenvalues -- 3.83596 3.84558 3.85331 3.87203 3.89459 Alpha virt. eigenvalues -- 3.90235 3.90671 3.91958 3.92297 3.93071 Alpha virt. eigenvalues -- 3.94267 3.95542 3.96080 3.96888 3.97275 Alpha virt. eigenvalues -- 3.98095 3.99077 3.99611 4.00292 4.00831 Alpha virt. eigenvalues -- 4.01187 4.01212 4.02868 4.04134 4.06009 Alpha virt. eigenvalues -- 4.07381 4.08310 4.09481 4.10572 4.11836 Alpha virt. eigenvalues -- 4.14072 4.14677 4.15420 4.15514 4.17316 Alpha virt. eigenvalues -- 4.18529 4.20542 4.22700 4.23234 4.24444 Alpha virt. eigenvalues -- 4.26866 4.27780 4.28164 4.29117 4.29569 Alpha virt. eigenvalues -- 4.32156 4.33098 4.34119 4.34509 4.36013 Alpha virt. eigenvalues -- 4.36238 4.42119 4.43237 4.45640 4.47093 Alpha virt. eigenvalues -- 4.49962 4.53319 4.54098 4.62038 4.69659 Alpha virt. eigenvalues -- 4.70873 4.75459 4.81430 4.82429 4.83069 Alpha virt. eigenvalues -- 4.88695 4.94711 4.98140 5.01647 5.08857 Alpha virt. eigenvalues -- 5.22199 5.24815 5.30333 5.55809 5.61323 Alpha virt. eigenvalues -- 5.62236 5.65370 5.71834 5.72620 5.73127 Alpha virt. eigenvalues -- 5.76504 5.77502 5.91311 5.96757 6.07792 Alpha virt. eigenvalues -- 6.12968 6.19431 6.31460 6.63157 6.81080 Alpha virt. eigenvalues -- 7.38715 7.40918 7.42821 7.43346 7.56176 Alpha virt. eigenvalues -- 7.62304 7.64579 7.67216 7.69326 7.78713 Alpha virt. eigenvalues -- 7.82322 7.83145 7.84871 7.86646 8.08188 Alpha virt. eigenvalues -- 24.85869 24.95562 25.06197 25.12863 25.15276 Alpha virt. eigenvalues -- 25.16270 25.17837 25.25974 25.26894 25.27767 Alpha virt. eigenvalues -- 25.29241 25.32684 25.33785 25.44575 37.11524 Alpha virt. eigenvalues -- 51.73741 51.79926 51.80109 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 7.489004 -0.631369 0.031995 -0.261793 0.217090 -0.035666 2 C -0.631369 7.400892 0.441040 0.262121 -1.004551 0.004583 3 O 0.031995 0.441040 8.166554 0.018541 0.016730 0.000424 4 N -0.261793 0.262121 0.018541 7.060238 0.388629 -0.001765 5 C 0.217090 -1.004551 0.016730 0.388629 7.609963 0.413463 6 O -0.035666 0.004583 0.000424 -0.001765 0.413463 8.188643 7 C -0.230462 0.335750 -0.037275 -0.230692 -0.845193 0.048279 8 H -0.071125 0.010080 0.000396 0.004556 -0.086659 -0.005322 9 C -0.213401 0.751700 -0.020876 0.119175 -0.569617 -0.048475 10 H 0.019377 -0.003105 0.000045 -0.001673 -0.036717 -0.000191 11 O -0.168063 0.036891 -0.000183 -0.012295 0.003341 0.000410 12 C -0.767729 -0.886176 -0.008004 0.198505 0.791680 -0.016329 13 H -0.009260 -0.013735 -0.001025 -0.002302 -0.003530 0.000044 14 C 0.141321 0.131857 -0.034837 -0.060878 -0.564479 0.019900 15 H -0.000443 -0.016044 -0.000534 0.001134 0.001147 -0.000080 16 C 0.330198 -0.406174 0.023415 -0.039322 -0.038428 -0.005032 17 H 0.002069 0.004256 -0.000122 0.001079 -0.026478 0.000020 18 C -0.546132 -0.818365 -0.095564 -0.418778 -0.740576 0.041578 19 C -0.443762 0.623897 -0.020209 -0.075527 -0.386771 0.005173 20 C -0.136651 -0.159543 -0.000886 -0.129075 -0.021792 0.001519 21 C 0.024913 0.029661 0.001557 0.022348 0.018069 -0.001800 22 C -0.023484 -0.000632 -0.000365 -0.012337 -0.120456 -0.054293 23 C 0.641264 -0.312310 0.043916 0.041399 0.649281 -0.035933 24 H 0.002130 -0.001812 0.000250 0.011595 0.017888 -0.007765 25 H 0.000071 0.000541 -0.000008 0.000810 0.000618 0.000038 26 H -0.000009 0.000100 0.000012 0.000707 0.000016 0.000009 27 H -0.000028 0.000557 0.000044 0.000406 0.000239 -0.000005 28 H -0.001916 0.022526 -0.011581 0.005154 0.003084 -0.000039 29 H 0.524678 -0.083513 -0.005289 0.008384 -0.010499 0.000488 7 8 9 10 11 12 1 C -0.230462 -0.071125 -0.213401 0.019377 -0.168063 -0.767729 2 C 0.335750 0.010080 0.751700 -0.003105 0.036891 -0.886176 3 O -0.037275 0.000396 -0.020876 0.000045 -0.000183 -0.008004 4 N -0.230692 0.004556 0.119175 -0.001673 -0.012295 0.198505 5 C -0.845193 -0.086659 -0.569617 -0.036717 0.003341 0.791680 6 O 0.048279 -0.005322 -0.048475 -0.000191 0.000410 -0.016329 7 C 7.783792 0.521767 -1.109309 0.014945 -0.191251 -0.048452 8 H 0.521767 0.517080 -0.000718 -0.006275 0.000363 -0.024968 9 C -1.109309 -0.000718 8.274288 0.415929 0.262802 -1.020664 10 H 0.014945 -0.006275 0.415929 0.509292 -0.046391 0.012758 11 O -0.191251 0.000363 0.262802 -0.046391 8.369798 0.164088 12 C -0.048452 -0.024968 -1.020664 0.012758 0.164088 8.396136 13 H 0.013014 0.000091 0.012544 -0.000146 -0.043023 0.421696 14 C 0.230434 0.023845 0.313152 0.002068 0.034930 -1.461084 15 H 0.013200 0.000010 -0.011850 -0.000055 0.001710 -0.029505 16 C 0.357954 -0.007086 -1.349573 -0.012586 -0.064230 0.274181 17 H 0.008294 -0.000142 -0.030356 -0.001840 0.002090 -0.007331 18 C -0.573224 0.009273 0.309197 0.000195 0.027376 -0.275661 19 C 0.885350 -0.004370 -0.705311 0.002388 -0.010216 0.707500 20 C -0.036260 0.000149 0.011254 -0.000084 -0.000584 0.118042 21 C 0.019394 -0.000180 -0.011959 0.000023 -0.000101 0.009002 22 C -0.077343 0.000340 0.062585 -0.000221 0.000154 -0.025613 23 C -0.695548 -0.003127 0.510250 -0.002949 0.000387 -0.474472 24 H -0.003681 -0.000003 -0.001011 -0.000001 -0.000006 0.000312 25 H -0.000019 0.000000 -0.000044 0.000000 -0.000000 -0.000001 26 H -0.000016 -0.000000 -0.000009 0.000000 0.000000 0.000005 27 H 0.000047 -0.000000 -0.000001 -0.000000 -0.000000 -0.000084 28 H 0.000977 0.000006 -0.000421 0.000001 0.000027 -0.003377 29 H -0.063447 -0.005385 -0.018040 0.000012 -0.000065 0.002167 13 14 15 16 17 18 1 C -0.009260 0.141321 -0.000443 0.330198 0.002069 -0.546132 2 C -0.013735 0.131857 -0.016044 -0.406174 0.004256 -0.818365 3 O -0.001025 -0.034837 -0.000534 0.023415 -0.000122 -0.095564 4 N -0.002302 -0.060878 0.001134 -0.039322 0.001079 -0.418778 5 C -0.003530 -0.564479 0.001147 -0.038428 -0.026478 -0.740576 6 O 0.000044 0.019900 -0.000080 -0.005032 0.000020 0.041578 7 C 0.013014 0.230434 0.013200 0.357954 0.008294 -0.573224 8 H 0.000091 0.023845 0.000010 -0.007086 -0.000142 0.009273 9 C 0.012544 0.313152 -0.011850 -1.349573 -0.030356 0.309197 10 H -0.000146 0.002068 -0.000055 -0.012586 -0.001840 0.000195 11 O -0.043023 0.034930 0.001710 -0.064230 0.002090 0.027376 12 C 0.421696 -1.461084 -0.029505 0.274181 -0.007331 -0.275661 13 H 0.509523 -0.014699 -0.001417 0.004560 -0.000057 -0.000450 14 C -0.014699 6.619030 0.458104 0.126922 -0.027186 0.510762 15 H -0.001417 0.458104 0.488610 -0.032349 -0.003279 -0.006801 16 C 0.004560 0.126922 -0.032349 6.516896 0.453905 -0.138907 17 H -0.000057 -0.027186 -0.003279 0.453905 0.484911 0.003235 18 C -0.000450 0.510762 -0.006801 -0.138907 0.003235 18.404587 19 C -0.002537 -0.550063 0.007527 0.456114 -0.000470 -4.162634 20 C -0.000363 -0.106638 0.002032 0.022668 0.000709 1.269879 21 C -0.000021 -0.006042 0.000169 0.002951 0.000063 -2.137084 22 C 0.000051 0.010652 -0.000056 -0.031159 -0.000043 0.630279 23 C 0.001554 0.334574 -0.004086 -0.372090 0.000035 -5.011781 24 H 0.000000 0.000203 0.000001 0.000461 0.000003 -0.127393 25 H -0.000000 -0.000011 -0.000000 0.000037 -0.000000 0.027282 26 H -0.000000 -0.000023 0.000000 0.000025 -0.000000 0.004693 27 H 0.000000 0.000083 -0.000000 0.000008 0.000000 0.026865 28 H 0.000000 0.006536 -0.000111 -0.001941 -0.000028 -0.083744 29 H -0.006013 -0.009371 -0.000144 0.021653 0.000018 0.006917 19 20 21 22 23 24 1 C -0.443762 -0.136651 0.024913 -0.023484 0.641264 0.002130 2 C 0.623897 -0.159543 0.029661 -0.000632 -0.312310 -0.001812 3 O -0.020209 -0.000886 0.001557 -0.000365 0.043916 0.000250 4 N -0.075527 -0.129075 0.022348 -0.012337 0.041399 0.011595 5 C -0.386771 -0.021792 0.018069 -0.120456 0.649281 0.017888 6 O 0.005173 0.001519 -0.001800 -0.054293 -0.035933 -0.007765 7 C 0.885350 -0.036260 0.019394 -0.077343 -0.695548 -0.003681 8 H -0.004370 0.000149 -0.000180 0.000340 -0.003127 -0.000003 9 C -0.705311 0.011254 -0.011959 0.062585 0.510250 -0.001011 10 H 0.002388 -0.000084 0.000023 -0.000221 -0.002949 -0.000001 11 O -0.010216 -0.000584 -0.000101 0.000154 0.000387 -0.000006 12 C 0.707500 0.118042 0.009002 -0.025613 -0.474472 0.000312 13 H -0.002537 -0.000363 -0.000021 0.000051 0.001554 0.000000 14 C -0.550063 -0.106638 -0.006042 0.010652 0.334574 0.000203 15 H 0.007527 0.002032 0.000169 -0.000056 -0.004086 0.000001 16 C 0.456114 0.022668 0.002951 -0.031159 -0.372090 0.000461 17 H -0.000470 0.000709 0.000063 -0.000043 0.000035 0.000003 18 C -4.162634 1.269879 -2.137084 0.630279 -5.011781 -0.127393 19 C 17.879591 -1.663066 1.313267 -2.354597 -6.388804 0.008999 20 C -1.663066 8.386726 -0.508490 1.119519 -2.112408 -0.012970 21 C 1.313267 -0.508490 6.012563 -0.371288 1.287690 0.023965 22 C -2.354597 1.119519 -0.371288 7.552378 -0.420420 -0.079524 23 C -6.388804 -2.112408 1.287690 -0.420420 18.009713 0.539088 24 H 0.008999 -0.012970 0.023965 -0.079524 0.539088 0.516722 25 H 0.002726 0.010847 -0.058001 0.438710 -0.065173 -0.005209 26 H 0.005321 -0.049892 0.444057 -0.045795 -0.000250 -0.000213 27 H -0.049479 0.430295 -0.061574 0.011792 -0.001079 0.000056 28 H 0.464050 -0.062895 0.014787 -0.003592 0.014679 -0.000195 29 H -0.000842 0.000365 -0.000080 0.000062 -0.003028 -0.000000 25 26 27 28 29 1 C 0.000071 -0.000009 -0.000028 -0.001916 0.524678 2 C 0.000541 0.000100 0.000557 0.022526 -0.083513 3 O -0.000008 0.000012 0.000044 -0.011581 -0.005289 4 N 0.000810 0.000707 0.000406 0.005154 0.008384 5 C 0.000618 0.000016 0.000239 0.003084 -0.010499 6 O 0.000038 0.000009 -0.000005 -0.000039 0.000488 7 C -0.000019 -0.000016 0.000047 0.000977 -0.063447 8 H 0.000000 -0.000000 -0.000000 0.000006 -0.005385 9 C -0.000044 -0.000009 -0.000001 -0.000421 -0.018040 10 H 0.000000 0.000000 -0.000000 0.000001 0.000012 11 O -0.000000 0.000000 -0.000000 0.000027 -0.000065 12 C -0.000001 0.000005 -0.000084 -0.003377 0.002167 13 H -0.000000 -0.000000 0.000000 0.000000 -0.006013 14 C -0.000011 -0.000023 0.000083 0.006536 -0.009371 15 H -0.000000 0.000000 -0.000000 -0.000111 -0.000144 16 C 0.000037 0.000025 0.000008 -0.001941 0.021653 17 H -0.000000 -0.000000 0.000000 -0.000028 0.000018 18 C 0.027282 0.004693 0.026865 -0.083744 0.006917 19 C 0.002726 0.005321 -0.049479 0.464050 -0.000842 20 C 0.010847 -0.049892 0.430295 -0.062895 0.000365 21 C -0.058001 0.444057 -0.061574 0.014787 -0.000080 22 C 0.438710 -0.045795 0.011792 -0.003592 0.000062 23 C -0.065173 -0.000250 -0.001079 0.014679 -0.003028 24 H -0.005209 -0.000213 0.000056 -0.000195 -0.000000 25 H 0.547001 -0.004967 -0.000231 0.000063 0.000000 26 H -0.004967 0.546898 -0.004988 -0.000221 0.000000 27 H -0.000231 -0.004988 0.548498 -0.005146 -0.000000 28 H 0.000063 -0.000221 -0.005146 0.519624 0.000015 29 H 0.000000 0.000000 -0.000000 0.000015 0.514782 Mulliken charges: 1 1 C 0.117184 2 C 0.280876 3 O -0.508161 4 N 0.101657 5 C 0.324510 6 O -0.511874 7 C -0.091025 8 H 0.127404 9 C 0.068757 10 H 0.135201 11 O -0.367958 12 C -0.046626 13 H 0.135499 14 C -0.129061 15 H 0.133111 16 C -0.093071 17 H 0.136641 18 C -0.135025 19 C 0.456754 20 C -0.372406 21 C -0.067859 22 C -0.205306 23 C -0.170371 24 H 0.118110 25 H 0.104921 26 H 0.104540 27 H 0.103725 28 H 0.123678 29 H 0.126176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243359 2 C 0.280876 3 O -0.508161 4 N 0.101657 5 C 0.324510 6 O -0.511874 7 C 0.036379 9 C 0.203958 11 O -0.367958 12 C 0.088873 14 C 0.004049 16 C 0.043570 18 C -0.135025 19 C 0.580432 20 C -0.268681 21 C 0.036681 22 C -0.100385 23 C -0.052261 APT charges: 1 1 C -0.110186 2 C 0.978423 3 O -0.653756 4 N -0.936189 5 C 0.971867 6 O -0.650754 7 C -0.113154 8 H 0.007463 9 C 0.417555 10 H 0.010258 11 O -0.623103 12 C 0.416801 13 H 0.009682 14 C -0.117284 15 H 0.082463 16 C -0.114195 17 H 0.083841 18 C 0.331482 19 C -0.088344 20 C -0.015523 21 C -0.047492 22 C -0.017959 23 C -0.079280 24 H 0.067094 25 H 0.037072 26 H 0.041699 27 H 0.036792 28 H 0.062185 29 H 0.012543 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.097643 2 C 0.978423 3 O -0.653756 4 N -0.936189 5 C 0.971867 6 O -0.650754 7 C -0.105692 9 C 0.427813 11 O -0.623103 12 C 0.426482 14 C -0.034821 16 C -0.030354 18 C 0.331482 19 C -0.026160 20 C 0.021268 21 C -0.005793 22 C 0.019114 23 C -0.012186 Electronic spatial extent (au): = 4001.5430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2783 Y= -0.0473 Z= 0.3236 Tot= 0.4294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.7019 YY= -109.7844 ZZ= -101.9205 XY= 0.2168 XZ= -3.8974 YZ= -9.6065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4337 YY= -5.6488 ZZ= 2.2151 XY= 0.2168 XZ= -3.8974 YZ= -9.6065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -80.2831 YYY= -10.1515 ZZZ= -4.6516 XYY= 19.6027 XXY= 7.7785 XXZ= -3.6006 XZZ= 19.1343 YZZ= 9.0929 YYZ= 7.9970 XYZ= 19.3139 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3952.0276 YYYY= -968.9266 ZZZZ= -551.1672 XXXY= -20.4521 XXXZ= -84.8821 YYYX= -1.0484 YYYZ= -49.1049 ZZZX= -13.3443 ZZZY= 3.4208 XXYY= -725.0487 XXZZ= -774.4022 YYZZ= -241.9325 XXYZ= -21.5371 YYXZ= -1.8426 ZZXY= 14.2042 N-N= 1.311950492878D+03 E-N=-4.532808789795D+03 KE= 8.147807735148D+02 Exact polarizability: 200.126 -1.114 161.613 -7.558 -4.679 128.029 Approx polarizability: 155.218 -2.150 164.323 -5.610 -3.939 130.516 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 --- -3.0464 -1.9362 -1.3108 -0.0002 0.0019 0.0102 Low frequencies --- 42.9929 44.3577 77.9407 Diagonal vibrational polarizability: 20.5422282 22.8726687 25.8584290 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 -- 42.9927 44.3571 77.9406 Red. masses -- 6.2722 3.8513 5.4579 Frc consts -- 0.0068 0.0045 0.0195 IR Inten -- 0.4582 0.2325 0.3022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.02 0.01 -0.05 0.02 0.02 0.05 -0.02 2 6 -0.03 -0.04 0.13 0.01 -0.04 0.01 0.05 -0.02 0.08 3 8 -0.03 -0.05 0.17 0.01 -0.04 0.01 0.12 -0.09 0.22 4 7 -0.02 -0.04 0.14 0.00 -0.03 -0.02 -0.01 -0.02 -0.01 5 6 -0.02 -0.04 0.12 0.01 -0.02 -0.05 -0.05 0.03 -0.07 6 8 0.00 -0.05 0.17 0.02 -0.00 -0.08 -0.10 0.06 -0.19 7 6 -0.04 -0.01 0.01 0.00 -0.03 -0.05 -0.02 0.03 0.05 8 1 -0.13 -0.01 -0.04 -0.01 -0.06 -0.09 0.05 0.06 0.12 9 6 0.09 0.04 -0.09 0.00 0.04 -0.04 -0.11 -0.04 0.10 10 1 0.10 0.06 -0.16 0.01 0.06 -0.10 -0.20 -0.03 0.23 11 8 0.06 0.06 -0.18 -0.00 -0.00 0.02 0.00 0.12 0.03 12 6 0.07 0.03 -0.07 -0.02 -0.00 0.07 0.11 0.05 -0.11 13 1 0.06 0.04 -0.11 -0.03 -0.03 0.13 0.21 0.14 -0.21 14 6 0.20 0.03 0.00 -0.03 0.09 0.07 0.10 -0.18 -0.13 15 1 0.27 0.02 0.06 -0.05 0.12 0.12 0.18 -0.27 -0.24 16 6 0.22 0.03 -0.01 -0.01 0.11 0.00 -0.07 -0.22 -0.02 17 1 0.30 0.03 0.04 -0.01 0.17 -0.02 -0.14 -0.37 0.00 18 6 -0.04 -0.01 0.06 0.00 -0.02 -0.01 -0.01 -0.01 -0.02 19 6 -0.14 -0.02 -0.01 -0.04 -0.13 -0.18 -0.04 -0.02 -0.05 20 6 -0.17 -0.00 -0.14 -0.04 -0.11 -0.17 -0.04 0.03 -0.02 21 6 -0.11 0.03 -0.20 0.00 0.01 0.03 -0.01 0.08 0.04 22 6 -0.02 0.04 -0.12 0.04 0.11 0.20 0.02 0.09 0.06 23 6 0.02 0.02 0.01 0.04 0.10 0.19 0.02 0.04 0.03 24 1 0.09 0.03 0.07 0.06 0.19 0.32 0.03 0.04 0.05 25 1 0.03 0.07 -0.17 0.07 0.21 0.36 0.05 0.13 0.10 26 1 -0.14 0.04 -0.31 0.00 0.02 0.04 -0.00 0.12 0.07 27 1 -0.25 -0.01 -0.20 -0.06 -0.20 -0.31 -0.06 0.02 -0.04 28 1 -0.19 -0.05 0.03 -0.07 -0.22 -0.33 -0.06 -0.06 -0.08 29 1 -0.14 -0.00 -0.02 0.04 -0.10 0.03 -0.07 0.13 -0.06 4 5 6 A A A Frequencies -- 88.5834 139.3395 170.3771 Red. masses -- 6.7485 9.4137 5.3125 Frc consts -- 0.0312 0.1077 0.0909 IR Inten -- 1.5484 6.5309 2.8797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.01 0.02 -0.06 -0.01 -0.03 0.11 2 6 -0.06 0.08 0.09 0.00 0.02 0.04 -0.04 0.02 0.00 3 8 -0.13 0.10 0.14 0.08 -0.11 0.43 -0.05 0.03 -0.03 4 7 0.02 0.12 0.12 -0.04 0.13 -0.25 -0.07 0.07 -0.15 5 6 0.06 0.13 -0.04 0.04 0.03 0.01 -0.03 0.02 -0.00 6 8 0.11 0.23 -0.20 0.12 -0.09 0.33 -0.05 0.05 -0.08 7 6 0.06 0.01 -0.00 0.02 0.02 -0.06 0.00 -0.03 0.12 8 1 0.13 -0.02 0.01 0.02 0.02 -0.07 0.02 -0.06 0.09 9 6 0.05 -0.07 0.00 -0.00 -0.01 -0.05 0.10 -0.03 0.05 10 1 0.09 -0.10 0.02 0.03 -0.03 -0.04 0.13 -0.03 0.00 11 8 -0.00 -0.11 -0.02 -0.03 -0.06 -0.00 0.06 -0.03 -0.05 12 6 -0.05 -0.06 -0.03 -0.07 -0.02 -0.04 0.04 -0.04 0.05 13 1 -0.10 -0.08 -0.06 -0.10 -0.04 -0.01 0.01 -0.04 0.01 14 6 -0.04 -0.05 -0.02 -0.15 0.03 -0.08 0.18 -0.04 0.13 15 1 -0.07 -0.04 -0.03 -0.22 0.06 -0.10 0.26 -0.05 0.20 16 6 0.02 -0.06 -0.01 -0.10 0.03 -0.08 0.23 -0.04 0.13 17 1 0.04 -0.05 0.00 -0.13 0.07 -0.12 0.35 -0.04 0.21 18 6 0.02 0.11 0.13 -0.01 0.09 -0.16 -0.09 0.05 -0.18 19 6 0.07 0.03 0.05 0.11 0.06 -0.14 -0.00 0.03 -0.16 20 6 0.05 -0.15 -0.10 0.14 -0.03 -0.05 0.05 -0.01 0.00 21 6 -0.02 -0.24 -0.16 0.05 -0.08 0.03 -0.02 -0.02 0.13 22 6 -0.06 -0.14 -0.03 -0.06 -0.03 0.03 -0.13 -0.03 0.05 23 6 -0.04 0.04 0.11 -0.09 0.06 -0.07 -0.17 0.01 -0.11 24 1 -0.08 0.11 0.18 -0.18 0.09 -0.08 -0.26 0.03 -0.15 25 1 -0.11 -0.20 -0.06 -0.13 -0.07 0.10 -0.19 -0.04 0.13 26 1 -0.04 -0.39 -0.30 0.08 -0.14 0.10 0.01 -0.02 0.28 27 1 0.09 -0.22 -0.18 0.23 -0.06 -0.04 0.14 -0.02 0.04 28 1 0.11 0.09 0.08 0.17 0.10 -0.20 0.05 0.05 -0.23 29 1 -0.10 -0.02 -0.01 -0.04 -0.00 -0.07 -0.00 -0.00 0.11 7 8 9 A A A Frequencies -- 219.7060 271.6133 273.0572 Red. masses -- 5.2830 5.4795 7.8394 Frc consts -- 0.1502 0.2382 0.3444 IR Inten -- 4.5276 1.4526 6.6689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.15 -0.03 0.01 0.00 -0.01 0.11 0.03 -0.03 2 6 0.05 0.07 -0.00 -0.00 0.05 0.07 0.10 0.01 -0.05 3 8 0.20 -0.01 0.07 -0.10 0.10 0.05 0.31 -0.05 -0.09 4 7 0.02 -0.02 0.06 0.03 0.02 0.15 -0.03 -0.01 -0.05 5 6 -0.04 0.04 0.06 0.06 0.06 0.04 0.09 -0.03 -0.04 6 8 -0.18 0.04 -0.08 0.22 0.13 0.02 0.22 0.01 -0.02 7 6 0.02 0.10 0.10 0.03 0.01 -0.03 0.10 -0.01 -0.04 8 1 -0.04 0.16 0.13 0.03 0.00 -0.04 0.09 0.02 -0.02 9 6 0.17 -0.05 0.01 -0.00 0.01 -0.01 0.08 -0.01 0.00 10 1 0.34 -0.13 -0.04 -0.02 0.02 0.01 0.08 -0.01 0.02 11 8 -0.00 -0.19 -0.07 0.02 0.02 0.03 0.10 -0.03 0.08 12 6 -0.18 -0.03 -0.06 0.04 0.02 -0.01 0.08 -0.00 0.01 13 1 -0.35 -0.13 -0.07 0.05 0.03 -0.01 0.07 -0.01 0.03 14 6 -0.18 0.07 -0.04 -0.02 0.01 -0.05 -0.03 0.02 -0.05 15 1 -0.34 0.15 -0.06 -0.07 0.01 -0.09 -0.12 0.04 -0.11 16 6 0.12 0.04 0.04 -0.06 0.01 -0.05 -0.02 0.02 -0.05 17 1 0.25 0.11 0.09 -0.15 0.01 -0.10 -0.10 0.04 -0.11 18 6 0.01 -0.08 -0.00 -0.02 -0.14 -0.05 -0.11 0.04 0.04 19 6 -0.03 -0.08 -0.02 -0.10 -0.20 -0.15 -0.19 0.08 0.08 20 6 -0.03 -0.00 0.01 -0.08 -0.04 -0.01 -0.21 0.03 0.07 21 6 0.01 0.05 0.04 -0.01 0.11 0.19 -0.28 -0.06 0.02 22 6 0.04 0.01 -0.01 -0.00 -0.05 -0.03 -0.24 -0.05 0.06 23 6 0.04 -0.07 -0.04 -0.02 -0.20 -0.17 -0.21 0.01 0.11 24 1 0.07 -0.10 -0.06 -0.00 -0.27 -0.26 -0.28 0.06 0.13 25 1 0.07 0.03 -0.02 0.04 -0.02 -0.04 -0.23 -0.05 0.02 26 1 0.01 0.12 0.09 0.02 0.30 0.42 -0.29 -0.12 -0.05 27 1 -0.07 0.02 0.01 -0.11 -0.02 0.01 -0.15 0.02 0.09 28 1 -0.06 -0.11 -0.03 -0.16 -0.29 -0.22 -0.22 0.06 0.12 29 1 0.02 0.21 -0.02 -0.04 -0.02 -0.02 0.11 0.01 -0.03 10 11 12 A A A Frequencies -- 365.1838 401.5948 407.5275 Red. masses -- 4.8988 6.5023 2.9771 Frc consts -- 0.3849 0.6179 0.2913 IR Inten -- 1.9425 2.4532 0.0913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 -0.05 -0.07 -0.04 0.08 0.00 0.00 -0.00 2 6 -0.01 0.03 -0.08 0.03 -0.04 0.14 0.00 -0.00 -0.00 3 8 0.16 -0.05 -0.01 0.25 -0.05 -0.12 0.00 -0.00 -0.00 4 7 -0.04 0.02 -0.07 0.03 -0.06 0.31 -0.00 0.00 -0.00 5 6 0.00 0.04 -0.07 -0.01 -0.00 0.11 0.00 0.00 0.00 6 8 0.22 0.09 0.03 -0.02 0.04 0.02 0.01 0.00 0.00 7 6 -0.07 0.01 -0.05 -0.07 -0.02 -0.04 0.00 -0.00 0.00 8 1 0.02 0.03 0.03 -0.12 -0.05 -0.10 0.00 -0.00 0.00 9 6 -0.17 -0.00 0.01 -0.08 -0.02 -0.11 0.00 0.00 0.00 10 1 -0.18 0.01 -0.02 -0.08 -0.04 -0.08 0.00 0.00 0.00 11 8 -0.18 0.04 -0.09 -0.07 -0.03 -0.09 0.00 -0.00 0.00 12 6 -0.18 0.01 0.00 -0.03 -0.07 0.02 0.00 0.00 -0.00 13 1 -0.19 0.01 -0.03 -0.05 -0.06 -0.03 0.00 0.00 0.00 14 6 0.05 -0.05 0.14 0.06 -0.06 0.08 -0.00 0.00 -0.00 15 1 0.36 -0.13 0.34 0.17 -0.07 0.19 -0.01 0.00 -0.01 16 6 0.07 -0.05 0.16 -0.13 0.00 -0.11 0.00 0.00 -0.00 17 1 0.40 -0.12 0.38 -0.22 0.06 -0.19 -0.00 0.00 -0.00 18 6 0.01 -0.06 0.03 -0.03 0.18 -0.00 -0.00 -0.00 0.00 19 6 0.00 -0.06 0.04 0.05 0.11 -0.12 0.03 0.11 0.18 20 6 -0.01 -0.00 0.01 0.11 -0.02 -0.06 -0.04 -0.11 -0.17 21 6 0.02 0.02 -0.03 0.08 0.01 0.09 -0.00 -0.00 -0.00 22 6 0.05 0.01 -0.02 -0.05 -0.01 -0.03 0.03 0.11 0.18 23 6 0.05 -0.04 0.02 -0.07 0.12 -0.12 -0.04 -0.11 -0.18 24 1 0.11 -0.07 0.01 -0.16 0.14 -0.14 -0.07 -0.24 -0.38 25 1 0.07 0.02 -0.04 -0.16 -0.10 -0.00 0.07 0.23 0.38 26 1 0.01 0.03 -0.05 0.12 0.01 0.23 -0.00 -0.00 -0.00 27 1 -0.06 0.01 0.01 0.19 -0.07 -0.08 -0.08 -0.23 -0.37 28 1 -0.02 -0.07 0.05 0.16 0.18 -0.20 0.07 0.24 0.39 29 1 0.02 -0.01 -0.01 -0.14 -0.12 0.06 0.00 0.00 -0.00 13 14 15 A A A Frequencies -- 424.0506 476.9914 519.4807 Red. masses -- 5.3610 4.5970 3.7502 Frc consts -- 0.5680 0.6162 0.5963 IR Inten -- 1.1805 9.0358 7.4630 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.00 0.05 -0.07 -0.04 0.16 -0.06 -0.04 0.10 2 6 0.05 0.14 -0.02 -0.03 -0.03 0.08 -0.06 -0.04 0.02 3 8 0.05 0.13 0.04 0.06 -0.03 -0.06 0.05 -0.07 -0.06 4 7 -0.01 0.12 -0.11 -0.11 0.02 -0.10 -0.09 0.07 -0.16 5 6 -0.05 0.13 -0.06 -0.07 0.01 0.13 -0.02 0.03 -0.01 6 8 -0.17 0.03 0.08 0.10 0.16 -0.01 0.00 0.03 0.01 7 6 0.03 0.07 -0.11 -0.09 -0.05 0.16 -0.02 -0.04 0.07 8 1 0.08 -0.00 -0.16 -0.21 -0.08 0.06 0.01 -0.10 0.02 9 6 -0.01 -0.05 -0.12 0.05 -0.00 -0.01 0.04 0.00 0.03 10 1 0.03 -0.11 -0.03 0.07 -0.01 -0.02 0.05 0.01 0.02 11 8 0.02 -0.12 -0.00 0.02 0.01 -0.09 0.03 0.03 -0.04 12 6 0.04 -0.13 0.08 0.05 -0.02 0.01 0.04 -0.00 0.01 13 1 -0.00 -0.11 -0.01 0.04 -0.01 -0.02 0.06 0.01 0.01 14 6 0.19 -0.11 0.17 -0.01 0.01 -0.04 -0.02 0.01 -0.04 15 1 0.39 -0.12 0.38 -0.23 0.08 -0.16 -0.20 0.06 -0.17 16 6 -0.14 0.00 -0.16 -0.07 0.03 -0.10 0.00 0.00 -0.01 17 1 -0.26 0.11 -0.27 -0.34 0.10 -0.29 -0.16 0.02 -0.11 18 6 0.03 -0.07 0.04 -0.07 -0.15 -0.15 0.02 0.10 0.26 19 6 -0.02 -0.07 0.06 0.02 -0.06 0.05 0.04 -0.05 0.06 20 6 -0.06 0.01 0.01 0.04 0.03 0.09 -0.01 -0.06 -0.10 21 6 -0.04 0.02 -0.02 0.05 -0.05 -0.14 0.06 0.11 0.12 22 6 0.02 0.00 0.00 0.07 0.07 0.05 -0.01 -0.03 -0.12 23 6 0.03 -0.08 0.05 0.05 0.00 0.02 0.01 -0.02 0.05 24 1 0.07 -0.11 0.03 0.16 0.05 0.16 0.04 -0.22 -0.23 25 1 0.08 0.04 -0.04 0.09 0.15 0.19 -0.05 -0.19 -0.40 26 1 -0.06 0.04 -0.06 0.03 -0.08 -0.23 0.06 0.11 0.13 27 1 -0.11 0.02 -0.01 -0.01 0.15 0.25 -0.12 -0.20 -0.38 28 1 -0.09 -0.13 0.08 0.06 0.04 0.18 -0.03 -0.23 -0.21 29 1 0.11 -0.11 0.08 -0.13 0.07 0.13 -0.10 -0.00 0.08 16 17 18 A A A Frequencies -- 577.7779 579.0130 614.6746 Red. masses -- 4.3759 6.2644 10.7712 Frc consts -- 0.8607 1.2374 2.3978 IR Inten -- 2.7327 8.2288 10.8466 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.16 0.12 -0.08 -0.00 -0.07 0.02 0.06 0.06 2 6 0.07 0.01 0.20 -0.09 -0.01 0.09 0.02 0.30 0.17 3 8 0.07 0.09 -0.05 0.07 -0.03 -0.06 0.10 0.37 0.09 4 7 0.05 0.06 0.01 -0.14 0.02 0.04 -0.17 -0.00 0.00 5 6 -0.00 0.13 -0.15 -0.13 0.07 -0.06 0.02 -0.35 -0.04 6 8 -0.09 -0.01 0.09 -0.01 0.08 0.07 0.11 -0.33 -0.17 7 6 0.03 -0.06 -0.11 -0.08 -0.02 -0.20 0.01 -0.10 0.01 8 1 0.28 -0.25 -0.18 -0.11 -0.04 -0.24 -0.19 0.02 0.05 9 6 -0.05 0.00 -0.01 0.00 0.02 -0.09 -0.02 -0.01 -0.01 10 1 -0.10 0.04 -0.05 -0.07 0.08 -0.17 -0.06 0.02 -0.04 11 8 -0.04 0.09 -0.10 0.12 -0.11 0.37 -0.01 0.02 -0.05 12 6 0.03 -0.03 0.05 0.04 0.03 -0.05 -0.01 0.00 0.00 13 1 0.11 -0.03 0.15 0.04 0.04 -0.07 -0.03 -0.00 -0.01 14 6 -0.18 -0.01 -0.09 0.01 0.00 -0.09 -0.03 -0.00 -0.00 15 1 -0.39 0.02 -0.28 0.16 -0.03 0.00 -0.02 -0.01 -0.01 16 6 0.12 -0.08 0.09 0.15 -0.01 -0.00 -0.01 -0.00 0.01 17 1 0.20 -0.13 0.15 0.45 -0.10 0.21 0.00 0.01 0.01 18 6 0.04 -0.03 -0.04 -0.12 -0.03 0.02 -0.16 -0.06 0.07 19 6 -0.00 0.00 -0.02 0.02 -0.08 0.03 0.11 -0.14 0.08 20 6 -0.01 0.04 0.01 0.05 -0.04 0.04 0.10 -0.00 -0.01 21 6 -0.06 -0.02 -0.02 0.13 0.01 -0.05 0.15 0.06 -0.07 22 6 0.00 -0.01 0.04 0.01 0.08 -0.04 -0.12 0.15 -0.07 23 6 0.01 -0.05 0.01 -0.02 0.05 -0.03 -0.10 0.01 0.00 24 1 -0.02 -0.01 0.06 0.11 0.02 -0.01 0.11 -0.07 0.01 25 1 0.05 0.06 0.07 -0.06 0.04 0.03 -0.18 0.10 -0.04 26 1 -0.05 -0.01 -0.02 0.13 0.01 -0.04 0.17 -0.08 -0.01 27 1 0.02 0.06 0.07 -0.06 0.02 0.07 -0.10 0.06 -0.05 28 1 -0.04 -0.01 0.05 0.11 0.00 0.02 0.17 -0.12 -0.00 29 1 -0.15 -0.34 0.07 -0.30 -0.13 -0.14 -0.15 -0.06 0.01 19 20 21 A A A Frequencies -- 619.9959 630.5415 667.1511 Red. masses -- 6.4722 5.0066 3.2557 Frc consts -- 1.4658 1.1728 0.8538 IR Inten -- 2.7129 26.6232 7.3908 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.06 -0.17 0.10 0.12 -0.01 -0.01 0.06 2 6 -0.04 0.06 0.07 -0.11 -0.09 0.20 0.06 -0.03 0.17 3 8 0.03 0.07 0.00 -0.02 -0.08 -0.09 -0.00 0.05 -0.03 4 7 -0.07 0.01 -0.06 0.01 -0.03 -0.01 0.03 0.03 -0.12 5 6 0.01 -0.03 -0.10 0.12 0.05 -0.18 0.04 -0.08 0.15 6 8 0.03 -0.09 -0.01 0.02 -0.12 0.01 0.01 -0.01 -0.05 7 6 0.04 0.02 -0.01 0.16 0.17 -0.03 -0.03 -0.02 0.05 8 1 0.08 -0.01 -0.02 0.34 0.04 -0.07 -0.22 -0.02 -0.05 9 6 0.03 0.00 0.03 0.10 0.02 0.12 -0.07 0.04 -0.09 10 1 0.05 -0.02 0.05 0.22 -0.08 0.25 -0.10 0.04 -0.07 11 8 0.00 0.00 -0.02 -0.00 -0.03 0.00 0.00 -0.03 0.08 12 6 -0.01 0.02 -0.00 -0.12 0.10 -0.09 -0.06 0.03 -0.09 13 1 -0.04 0.02 -0.06 -0.24 0.10 -0.26 -0.10 0.00 -0.08 14 6 0.02 -0.01 0.01 0.10 0.01 0.02 -0.04 0.02 -0.07 15 1 -0.05 0.01 -0.04 0.22 -0.04 0.06 0.47 -0.11 0.25 16 6 -0.01 -0.00 0.00 -0.10 0.02 -0.02 -0.04 0.02 -0.07 17 1 -0.09 0.00 -0.05 -0.14 -0.01 -0.03 0.48 -0.06 0.27 18 6 -0.08 0.10 -0.04 0.02 -0.03 0.00 0.10 0.00 -0.04 19 6 -0.25 0.11 0.00 0.04 -0.05 -0.03 -0.00 0.08 -0.01 20 6 -0.19 -0.25 0.17 0.04 0.07 0.01 -0.03 0.04 -0.05 21 6 0.08 -0.09 0.07 -0.02 -0.01 -0.06 -0.10 0.01 0.06 22 6 0.28 -0.15 0.02 -0.03 0.04 0.03 0.04 -0.09 0.02 23 6 0.18 0.21 -0.14 -0.03 -0.07 -0.00 0.06 -0.04 0.06 24 1 0.08 0.22 -0.18 -0.00 -0.06 0.03 -0.04 -0.04 0.01 25 1 0.13 -0.27 0.06 0.01 0.11 0.08 0.12 -0.07 -0.10 26 1 -0.01 0.25 -0.16 -0.01 -0.06 -0.02 -0.11 0.01 0.00 27 1 -0.11 -0.31 0.13 0.03 0.12 0.08 0.07 -0.04 -0.11 28 1 -0.11 0.18 -0.13 0.01 -0.05 0.03 -0.09 0.00 -0.01 29 1 -0.12 -0.03 0.04 -0.38 -0.02 0.06 -0.20 0.05 -0.01 22 23 24 A A A Frequencies -- 685.3201 719.0359 733.5768 Red. masses -- 2.5056 2.3701 2.6370 Frc consts -- 0.6933 0.7220 0.8361 IR Inten -- 23.2327 37.6625 34.5355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.02 0.08 -0.03 0.00 0.08 0.09 0.08 2 6 -0.01 0.01 -0.02 0.02 -0.04 -0.01 0.10 -0.07 0.06 3 8 0.01 -0.00 0.00 -0.02 -0.04 -0.01 -0.07 0.01 -0.01 4 7 0.00 0.02 -0.01 -0.00 0.00 -0.00 0.01 -0.09 0.01 5 6 0.02 -0.01 0.05 0.03 0.04 0.02 -0.09 -0.01 -0.08 6 8 -0.01 0.00 -0.01 -0.03 0.03 0.01 0.06 0.01 0.02 7 6 -0.00 -0.03 0.01 0.09 0.03 0.02 -0.07 0.14 -0.03 8 1 -0.03 -0.01 0.01 0.12 -0.00 0.01 -0.14 0.17 -0.04 9 6 -0.02 0.00 -0.01 0.01 -0.02 0.01 0.01 0.03 -0.04 10 1 -0.04 0.02 -0.03 -0.03 -0.05 0.15 0.07 -0.03 0.04 11 8 0.00 0.01 0.01 0.09 0.04 -0.09 -0.00 -0.02 -0.01 12 6 0.01 -0.00 -0.00 0.01 0.01 0.02 -0.00 -0.00 0.06 13 1 0.02 -0.00 0.02 -0.03 -0.06 0.15 -0.05 0.00 -0.03 14 6 -0.01 0.01 -0.01 -0.13 0.02 -0.03 -0.05 -0.07 0.02 15 1 0.04 -0.00 0.02 0.51 -0.19 0.28 -0.13 -0.03 0.01 16 6 -0.00 0.00 -0.00 -0.12 -0.00 -0.03 0.05 -0.05 -0.04 17 1 0.05 -0.00 0.03 0.51 -0.02 0.34 0.07 -0.01 -0.05 18 6 0.03 0.09 0.13 -0.07 -0.01 0.02 -0.02 -0.05 -0.08 19 6 -0.03 -0.05 -0.10 -0.01 -0.07 0.04 0.01 0.03 0.05 20 6 0.02 0.09 0.15 -0.01 -0.07 0.05 0.02 0.01 0.01 21 6 -0.02 -0.07 -0.10 0.08 0.01 -0.02 0.02 0.04 0.06 22 6 0.04 0.08 0.15 -0.04 0.06 -0.03 -0.02 0.03 0.01 23 6 -0.01 -0.05 -0.10 -0.04 0.06 -0.03 -0.01 0.05 0.04 24 1 -0.08 -0.26 -0.44 0.03 0.04 -0.02 -0.06 -0.11 -0.22 25 1 -0.01 -0.08 -0.10 -0.13 0.02 0.03 -0.11 -0.22 -0.35 26 1 -0.09 -0.26 -0.45 0.09 0.02 -0.00 -0.06 -0.27 -0.39 27 1 -0.01 -0.08 -0.10 -0.12 -0.02 0.06 -0.06 -0.22 -0.36 28 1 -0.09 -0.26 -0.45 0.05 -0.01 0.03 -0.03 -0.12 -0.23 29 1 0.00 0.00 -0.02 0.11 -0.02 0.01 0.17 0.07 0.12 25 26 27 A A A Frequencies -- 753.6117 775.2073 785.0397 Red. masses -- 2.7734 5.2727 6.5888 Frc consts -- 0.9280 1.8669 2.3924 IR Inten -- 15.1951 7.2835 4.3296 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 0.13 -0.12 -0.05 0.06 -0.17 0.06 0.03 2 6 -0.01 -0.01 -0.05 -0.17 0.09 -0.13 -0.19 0.14 -0.14 3 8 -0.03 -0.03 0.00 0.05 -0.06 0.02 0.07 0.00 0.04 4 7 -0.01 -0.00 -0.03 0.03 0.04 0.01 -0.09 -0.03 0.11 5 6 -0.00 -0.05 0.01 0.23 0.00 0.24 -0.09 -0.02 -0.11 6 8 0.04 -0.03 -0.03 -0.07 -0.02 -0.06 0.04 -0.03 0.01 7 6 -0.04 0.12 -0.02 0.17 0.04 -0.10 -0.10 -0.07 -0.05 8 1 -0.20 0.12 -0.10 0.06 -0.04 -0.24 -0.09 -0.07 -0.04 9 6 0.01 0.06 -0.09 0.05 0.09 -0.08 0.09 -0.10 0.02 10 1 -0.01 0.04 0.02 -0.04 0.11 0.02 -0.13 -0.03 0.12 11 8 0.01 0.04 0.02 -0.06 0.12 0.06 0.30 0.06 -0.07 12 6 -0.01 -0.01 0.10 -0.07 0.00 0.08 0.06 0.07 0.12 13 1 -0.00 0.04 -0.00 0.08 0.13 0.01 -0.10 -0.01 0.12 14 6 -0.08 -0.12 0.01 -0.02 -0.12 0.02 -0.14 -0.03 0.05 15 1 -0.16 -0.07 0.02 -0.25 -0.04 -0.07 0.22 -0.23 0.05 16 6 0.08 -0.07 -0.10 0.08 -0.08 -0.08 -0.12 -0.04 0.02 17 1 0.21 -0.03 -0.04 0.07 -0.10 -0.07 0.26 0.11 0.17 18 6 0.03 0.08 0.13 -0.04 -0.09 -0.14 0.04 -0.03 -0.06 19 6 -0.01 -0.03 -0.06 0.01 -0.00 0.07 0.03 0.11 -0.06 20 6 -0.00 0.00 -0.01 -0.01 -0.02 0.02 0.05 0.13 -0.09 21 6 -0.02 -0.05 -0.07 0.03 0.05 0.06 -0.11 0.01 0.05 22 6 0.01 -0.02 -0.01 -0.02 0.02 -0.01 0.10 -0.11 0.06 23 6 -0.00 -0.04 -0.06 -0.00 0.03 0.04 0.08 -0.09 0.06 24 1 0.03 0.08 0.14 0.02 -0.02 -0.01 -0.02 -0.10 0.00 25 1 0.09 0.21 0.34 -0.08 -0.13 -0.23 0.22 -0.10 -0.17 26 1 0.07 0.25 0.41 -0.04 -0.20 -0.35 -0.14 -0.12 -0.13 27 1 0.08 0.21 0.34 -0.12 -0.18 -0.26 0.22 0.01 -0.17 28 1 0.02 0.09 0.14 -0.01 -0.08 -0.07 -0.02 0.09 -0.02 29 1 0.18 0.07 0.19 -0.03 -0.24 0.11 -0.12 -0.02 0.06 28 29 30 A A A Frequencies -- 807.5408 817.5098 862.3733 Red. masses -- 4.8576 1.2541 2.2367 Frc consts -- 1.8664 0.4938 0.9800 IR Inten -- 2.3226 0.6189 2.8940 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.21 0.00 -0.00 -0.00 0.03 -0.05 0.10 2 6 -0.04 0.09 -0.19 0.00 -0.00 0.00 0.02 0.01 -0.06 3 8 0.02 0.00 0.05 -0.00 0.00 0.00 -0.00 0.01 0.02 4 7 0.02 -0.04 0.11 -0.00 0.00 -0.00 0.01 -0.01 -0.00 5 6 -0.03 0.06 -0.20 0.01 -0.00 0.01 -0.02 -0.03 0.05 6 8 0.02 -0.04 0.04 -0.00 -0.00 -0.00 -0.00 0.02 -0.01 7 6 0.01 -0.09 0.20 0.01 0.00 -0.00 -0.03 0.02 -0.10 8 1 0.23 -0.39 -0.00 0.00 0.01 0.00 -0.21 -0.08 -0.30 9 6 -0.05 0.11 0.04 0.00 0.00 -0.00 0.04 0.08 0.00 10 1 -0.02 0.11 0.01 0.01 0.00 0.00 0.21 0.03 -0.08 11 8 -0.08 -0.02 0.07 -0.01 0.00 0.00 0.02 -0.08 -0.03 12 6 -0.06 -0.11 -0.04 -0.00 -0.00 0.00 -0.06 0.07 0.04 13 1 -0.03 -0.08 -0.07 0.01 0.00 0.00 -0.27 -0.04 0.04 14 6 0.05 0.07 -0.19 0.00 -0.00 0.00 0.08 0.06 -0.12 15 1 0.29 0.09 0.11 -0.01 -0.00 -0.00 0.25 -0.16 -0.39 16 6 0.06 0.07 -0.19 0.00 -0.00 -0.00 -0.08 -0.04 0.13 17 1 0.30 -0.13 0.03 -0.01 0.00 -0.01 -0.27 -0.37 0.17 18 6 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 0.01 0.01 19 6 0.00 0.00 -0.00 -0.02 -0.04 -0.07 -0.00 0.00 0.00 20 6 0.01 0.01 -0.00 -0.01 -0.03 -0.05 -0.00 -0.00 -0.00 21 6 -0.00 0.01 0.02 0.00 0.00 0.00 -0.00 -0.01 -0.01 22 6 -0.00 0.00 0.01 0.01 0.03 0.05 -0.00 0.00 -0.00 23 6 -0.00 0.00 0.00 0.01 0.04 0.07 -0.00 0.01 0.00 24 1 -0.01 0.01 0.00 -0.08 -0.29 -0.47 -0.01 -0.02 -0.05 25 1 -0.01 -0.04 -0.07 -0.07 -0.22 -0.36 -0.01 0.01 0.02 26 1 -0.02 -0.07 -0.09 -0.00 -0.01 -0.02 0.01 0.03 0.06 27 1 0.00 -0.03 -0.06 0.06 0.21 0.34 0.01 0.01 0.02 28 1 0.02 0.03 0.02 0.09 0.30 0.48 -0.00 -0.02 -0.04 29 1 0.21 0.28 0.26 0.00 -0.01 -0.00 0.22 -0.22 0.19 31 32 33 A A A Frequencies -- 870.2166 883.1793 895.0831 Red. masses -- 2.8983 1.3958 4.2571 Frc consts -- 1.2932 0.6415 2.0095 IR Inten -- 73.3236 0.9182 15.6370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.04 0.07 0.01 0.02 0.01 0.06 -0.11 -0.10 2 6 0.05 -0.02 -0.02 -0.00 -0.01 0.00 0.10 -0.02 0.02 3 8 -0.02 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.05 0.01 4 7 0.07 0.01 -0.01 -0.00 0.03 -0.01 -0.00 -0.01 -0.01 5 6 0.05 0.03 -0.01 0.01 -0.01 0.00 -0.09 -0.01 -0.03 6 8 -0.02 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.04 0.02 7 6 0.00 -0.08 0.04 -0.01 0.02 -0.00 -0.06 -0.14 0.00 8 1 0.12 -0.19 0.00 -0.02 0.04 0.01 -0.15 -0.23 -0.14 9 6 -0.15 -0.01 -0.10 -0.03 -0.00 -0.02 0.26 0.04 0.09 10 1 -0.47 0.18 -0.18 -0.01 -0.01 -0.04 0.18 0.06 0.19 11 8 0.21 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.14 0.05 12 6 -0.15 0.05 -0.08 0.03 -0.00 0.01 -0.26 0.09 -0.05 13 1 -0.43 -0.03 -0.27 0.00 -0.02 0.02 -0.17 0.18 -0.12 14 6 0.01 -0.03 0.07 0.00 0.01 -0.01 -0.03 -0.11 0.06 15 1 -0.29 0.05 -0.10 0.01 -0.01 -0.05 0.21 -0.14 0.26 16 6 0.03 -0.02 0.05 -0.00 0.00 0.03 0.03 -0.04 -0.11 17 1 -0.23 0.08 -0.14 -0.02 -0.02 0.02 -0.21 0.07 -0.29 18 6 0.02 0.00 -0.01 0.01 0.02 0.04 0.01 0.02 0.04 19 6 -0.01 -0.03 0.02 -0.01 -0.05 -0.08 -0.01 -0.02 -0.04 20 6 -0.02 -0.04 0.03 -0.00 0.01 0.02 0.00 0.01 0.01 21 6 0.02 0.00 -0.01 0.01 0.05 0.08 0.00 0.01 0.02 22 6 -0.04 0.04 -0.01 0.01 0.01 0.01 -0.00 0.00 0.00 23 6 -0.02 0.03 -0.01 -0.02 -0.05 -0.08 -0.01 -0.01 -0.04 24 1 -0.02 0.02 -0.03 0.09 0.29 0.49 0.03 0.12 0.17 25 1 -0.09 0.00 0.00 -0.01 -0.07 -0.12 -0.01 -0.02 -0.03 26 1 0.02 0.01 0.00 -0.08 -0.25 -0.43 -0.02 -0.07 -0.11 27 1 -0.07 -0.01 0.04 -0.04 -0.09 -0.14 -0.01 -0.04 -0.06 28 1 -0.01 -0.03 0.03 0.09 0.29 0.48 0.03 0.11 0.17 29 1 0.08 0.19 0.09 0.01 0.04 0.01 0.15 -0.26 -0.05 34 35 36 A A A Frequencies -- 914.3727 927.1537 935.2349 Red. masses -- 1.4047 1.3492 3.2050 Frc consts -- 0.6920 0.6833 1.6516 IR Inten -- 0.7743 0.0482 48.7430 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.08 0.06 0.08 2 6 0.02 -0.00 -0.01 0.00 0.00 -0.00 0.04 0.00 -0.06 3 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.01 0.01 0.01 4 7 -0.00 -0.01 -0.00 0.00 0.00 -0.00 0.10 0.00 -0.00 5 6 -0.02 -0.01 0.01 -0.00 -0.00 -0.00 0.04 0.04 -0.04 6 8 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.00 7 6 -0.01 -0.02 -0.02 -0.00 0.00 -0.00 -0.08 -0.10 0.02 8 1 -0.03 -0.04 -0.04 -0.00 -0.00 -0.00 -0.04 -0.29 -0.15 9 6 0.02 0.00 0.04 0.00 -0.00 0.00 0.11 -0.13 -0.13 10 1 0.03 -0.02 0.09 0.00 -0.00 0.00 0.25 -0.14 -0.32 11 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.12 -0.02 0.03 12 6 -0.02 0.02 -0.03 0.00 -0.00 -0.00 0.11 0.18 -0.01 13 1 -0.03 0.04 -0.07 0.00 0.00 -0.00 0.24 0.33 -0.15 14 6 0.10 -0.02 0.06 -0.00 0.00 -0.00 -0.05 -0.03 0.05 15 1 -0.58 0.18 -0.32 0.01 -0.00 0.01 0.13 -0.22 -0.14 16 6 -0.10 0.02 -0.06 0.00 -0.00 0.00 -0.06 -0.01 0.05 17 1 0.58 -0.05 0.37 -0.01 -0.00 -0.00 0.14 0.26 0.06 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.06 0.00 -0.02 19 6 -0.00 0.00 -0.01 0.01 0.04 0.06 0.00 -0.03 0.02 20 6 0.00 0.00 -0.00 -0.02 -0.05 -0.09 -0.03 -0.05 0.04 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.00 -0.01 22 6 -0.00 0.00 0.00 0.02 0.05 0.08 -0.05 0.05 -0.01 23 6 -0.00 -0.00 -0.01 -0.01 -0.04 -0.07 -0.01 0.03 -0.01 24 1 0.01 0.02 0.03 0.06 0.21 0.34 -0.03 0.03 -0.03 25 1 -0.00 -0.01 -0.01 -0.09 -0.28 -0.46 -0.10 -0.00 -0.02 26 1 0.00 -0.01 -0.01 -0.01 -0.02 -0.03 0.02 0.03 0.04 27 1 0.00 0.00 0.00 0.09 0.30 0.49 -0.09 -0.05 0.01 28 1 -0.00 0.02 0.02 -0.07 -0.21 -0.33 -0.01 -0.04 0.03 29 1 0.03 -0.06 0.01 -0.00 0.00 -0.00 -0.05 0.32 0.07 37 38 39 A A A Frequencies -- 939.4307 969.7474 989.8658 Red. masses -- 1.2069 2.3408 3.9921 Frc consts -- 0.6276 1.2970 2.3046 IR Inten -- 0.1257 8.3361 6.3523 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.04 -0.05 0.01 0.20 0.00 0.05 2 6 -0.00 0.00 0.00 -0.02 0.01 -0.03 -0.04 -0.01 0.01 3 8 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 -0.03 -0.01 4 7 -0.00 0.00 -0.00 -0.02 -0.01 0.02 -0.18 -0.02 0.04 5 6 -0.00 -0.00 0.00 -0.02 0.00 -0.03 -0.04 -0.01 0.02 6 8 0.00 0.00 -0.00 0.01 -0.00 0.00 -0.02 0.03 0.01 7 6 0.00 0.00 -0.00 0.04 0.03 0.04 0.19 -0.03 0.03 8 1 0.00 0.01 0.00 -0.16 -0.14 -0.25 0.41 -0.04 0.13 9 6 -0.01 0.00 0.00 0.05 0.17 -0.06 -0.03 -0.09 -0.14 10 1 -0.01 0.00 0.01 0.26 0.11 -0.21 -0.01 -0.07 -0.22 11 8 0.00 0.00 -0.00 0.02 0.00 -0.01 -0.08 -0.01 0.01 12 6 -0.00 -0.01 -0.00 0.06 -0.08 -0.16 -0.03 0.15 -0.07 13 1 -0.00 -0.01 0.00 0.26 0.06 -0.24 -0.01 0.21 -0.16 14 6 0.00 0.00 -0.00 -0.08 -0.05 0.10 -0.00 -0.01 0.03 15 1 -0.00 0.01 0.00 -0.19 0.13 0.40 0.02 -0.15 -0.22 16 6 0.00 0.00 -0.00 -0.08 -0.03 0.11 0.00 -0.00 0.03 17 1 -0.01 -0.00 -0.00 -0.17 -0.35 0.21 0.01 0.28 -0.08 18 6 -0.00 -0.01 -0.02 -0.02 -0.00 0.00 -0.15 -0.01 0.04 19 6 -0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.04 0.06 -0.03 20 6 0.01 0.03 0.05 0.01 0.01 -0.01 0.05 0.11 -0.08 21 6 -0.01 -0.05 -0.08 -0.00 0.00 -0.00 0.04 0.00 -0.01 22 6 0.01 0.04 0.06 0.01 -0.01 0.00 0.10 -0.09 0.04 23 6 -0.00 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.06 0.04 24 1 0.03 0.10 0.17 0.01 -0.01 0.00 0.03 -0.08 0.07 25 1 -0.08 -0.27 -0.45 0.03 -0.00 0.00 0.15 -0.08 0.02 26 1 0.10 0.32 0.53 0.00 0.00 -0.00 0.05 0.01 -0.01 27 1 -0.08 -0.25 -0.41 0.02 0.01 -0.01 0.11 0.10 -0.08 28 1 0.03 0.09 0.14 0.01 0.01 -0.01 -0.02 0.08 -0.07 29 1 -0.00 -0.01 -0.00 -0.16 0.26 -0.10 0.41 -0.05 0.14 40 41 42 A A A Frequencies -- 994.3859 1016.8496 1038.3449 Red. masses -- 2.5025 5.9282 2.3823 Frc consts -- 1.4579 3.6115 1.5133 IR Inten -- 0.6688 2.7152 11.2278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 -0.14 -0.04 0.03 -0.01 0.00 0.19 -0.00 2 6 -0.02 -0.02 0.08 0.03 -0.01 -0.00 0.03 -0.04 0.04 3 8 -0.00 -0.01 -0.02 -0.00 0.01 0.00 -0.02 -0.01 -0.01 4 7 -0.01 0.03 0.01 0.04 0.00 -0.01 -0.03 0.00 -0.01 5 6 0.02 0.04 -0.08 0.03 0.01 0.01 0.03 -0.00 0.06 6 8 0.00 -0.02 0.01 -0.00 -0.01 -0.01 -0.02 0.02 -0.00 7 6 0.03 -0.05 0.15 -0.04 -0.02 -0.03 0.01 -0.14 -0.13 8 1 0.02 0.03 0.23 -0.06 -0.08 -0.09 0.17 -0.44 -0.34 9 6 0.06 0.09 -0.14 0.01 0.01 0.04 0.02 0.02 0.09 10 1 0.05 0.20 -0.44 -0.02 0.02 0.05 -0.06 0.07 0.06 11 8 -0.00 0.02 0.01 0.01 0.00 -0.01 -0.03 0.01 -0.03 12 6 -0.06 -0.02 0.16 0.01 -0.03 0.02 0.02 -0.06 0.06 13 1 -0.05 -0.13 0.46 -0.01 -0.05 0.02 -0.06 -0.08 -0.01 14 6 0.06 -0.04 -0.02 -0.00 0.01 -0.01 0.00 0.01 -0.02 15 1 0.02 -0.17 -0.34 0.01 0.04 0.07 -0.02 0.12 0.17 16 6 -0.05 -0.04 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 17 1 -0.00 -0.34 0.15 -0.01 -0.07 0.01 -0.02 -0.19 0.05 18 6 -0.01 -0.00 -0.01 0.05 0.00 -0.01 -0.04 -0.01 0.01 19 6 0.00 -0.00 0.01 -0.25 0.24 -0.10 0.01 -0.04 0.03 20 6 -0.00 0.00 -0.00 -0.03 -0.03 0.02 0.01 0.08 -0.05 21 6 0.00 0.00 -0.00 0.39 0.04 -0.09 0.01 -0.00 -0.00 22 6 0.01 -0.00 0.00 -0.04 0.02 -0.01 0.04 -0.07 0.04 23 6 -0.00 -0.00 0.01 -0.13 -0.28 0.20 -0.01 0.05 -0.03 24 1 -0.01 -0.01 -0.00 -0.17 -0.27 0.22 -0.11 0.08 -0.04 25 1 0.01 -0.01 -0.01 -0.10 -0.04 0.04 -0.05 -0.14 0.09 26 1 0.00 0.02 -0.00 0.41 0.04 -0.10 0.02 -0.00 -0.00 27 1 -0.01 0.00 -0.00 -0.11 0.02 0.02 -0.10 0.12 -0.06 28 1 -0.01 -0.02 -0.01 -0.29 0.23 -0.11 -0.08 -0.10 0.09 29 1 -0.00 0.19 -0.15 -0.07 0.12 -0.02 0.15 0.55 0.02 43 44 45 A A A Frequencies -- 1039.7741 1043.4742 1070.3974 Red. masses -- 7.2763 2.0444 3.1519 Frc consts -- 4.6349 1.3115 2.1277 IR Inten -- 17.0882 9.1297 13.2100 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.06 0.11 -0.03 -0.07 0.00 0.14 -0.01 0.00 2 6 0.00 0.01 -0.01 0.00 0.01 -0.02 -0.09 -0.02 0.06 3 8 -0.01 0.01 0.01 0.01 0.01 0.00 0.01 -0.08 -0.04 4 7 -0.00 -0.08 -0.03 0.05 0.00 -0.00 -0.00 0.24 0.09 5 6 -0.00 0.00 0.02 0.01 0.01 -0.02 0.09 0.02 -0.05 6 8 0.01 0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.08 -0.02 7 6 -0.03 0.10 -0.06 -0.03 0.06 0.04 -0.13 -0.02 -0.02 8 1 0.07 0.10 -0.01 -0.12 0.16 0.10 -0.47 0.16 -0.01 9 6 0.15 -0.33 -0.15 -0.00 -0.01 -0.02 0.02 -0.04 0.03 10 1 0.09 -0.27 -0.27 0.03 -0.03 0.01 0.05 -0.08 0.08 11 8 -0.01 0.33 0.12 0.02 0.00 0.01 -0.00 0.01 0.00 12 6 -0.13 -0.36 -0.09 -0.01 0.01 -0.02 -0.01 -0.01 -0.04 13 1 -0.08 -0.40 0.03 0.02 0.01 0.01 -0.06 -0.02 -0.10 14 6 0.08 0.12 -0.07 -0.00 0.00 0.00 0.01 0.01 -0.00 15 1 0.05 0.08 -0.20 0.01 -0.04 -0.06 -0.02 0.05 0.04 16 6 -0.08 0.04 0.13 -0.00 -0.00 0.01 -0.01 0.01 0.01 17 1 -0.05 -0.10 0.22 0.01 0.07 -0.01 0.02 0.05 -0.00 18 6 0.00 -0.00 0.02 0.02 0.00 -0.00 -0.02 0.02 -0.08 19 6 -0.01 0.01 -0.01 -0.01 -0.08 0.05 0.07 -0.03 0.02 20 6 0.01 -0.00 -0.00 -0.02 0.13 -0.07 -0.03 -0.04 0.04 21 6 -0.01 -0.01 0.01 0.10 0.01 -0.03 -0.01 0.05 -0.03 22 6 -0.01 0.01 -0.01 0.04 -0.13 0.07 0.05 -0.03 0.01 23 6 0.01 0.00 -0.01 -0.05 0.07 -0.03 -0.04 -0.04 0.05 24 1 0.05 0.01 0.02 -0.39 0.19 -0.07 -0.21 -0.04 -0.03 25 1 -0.02 0.01 -0.00 -0.22 -0.31 0.23 0.18 0.05 -0.07 26 1 0.00 -0.05 0.03 0.12 0.02 -0.03 -0.07 0.29 -0.16 27 1 0.05 -0.02 0.00 -0.36 0.26 -0.09 -0.18 0.00 0.02 28 1 0.00 0.03 0.01 -0.27 -0.25 0.23 0.18 0.00 -0.13 29 1 -0.05 0.14 0.08 -0.10 -0.19 -0.02 0.47 0.16 0.11 46 47 48 A A A Frequencies -- 1096.9187 1101.8233 1149.4986 Red. masses -- 1.1524 1.6486 1.5135 Frc consts -- 0.8170 1.1792 1.1782 IR Inten -- 6.5279 4.9782 14.0337 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.01 0.05 -0.01 -0.01 0.01 -0.06 -0.01 2 6 0.00 0.00 -0.00 -0.05 0.00 0.03 0.00 0.00 -0.01 3 8 0.00 0.00 0.00 0.01 -0.02 -0.01 0.01 0.01 0.00 4 7 -0.00 -0.00 0.00 -0.00 0.07 0.01 -0.00 -0.00 0.00 5 6 -0.00 -0.00 -0.00 0.05 0.02 -0.02 0.00 0.00 -0.01 6 8 0.00 -0.00 -0.00 -0.00 -0.02 -0.01 0.01 -0.01 -0.00 7 6 0.01 0.03 0.01 -0.04 -0.01 -0.00 0.01 0.05 0.03 8 1 -0.13 -0.19 -0.31 -0.18 0.07 0.00 -0.10 -0.18 -0.27 9 6 -0.02 0.05 0.01 -0.00 -0.00 0.01 -0.03 -0.09 -0.06 10 1 0.01 -0.04 0.26 0.02 -0.02 0.03 0.06 -0.29 0.36 11 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 -0.00 0.00 12 6 -0.02 -0.05 -0.03 -0.00 0.00 -0.01 -0.04 0.11 0.01 13 1 0.01 -0.14 0.22 -0.01 -0.00 -0.02 0.06 -0.01 0.46 14 6 0.01 -0.04 0.02 -0.00 -0.00 0.00 0.03 0.06 0.01 15 1 0.11 -0.30 -0.41 0.00 -0.00 0.00 -0.14 0.27 0.23 16 6 0.01 0.01 0.04 -0.00 0.00 0.00 0.03 -0.05 -0.03 17 1 0.09 0.50 -0.12 0.01 0.04 -0.01 -0.12 -0.35 -0.00 18 6 -0.01 0.00 0.00 0.01 -0.04 0.01 -0.02 -0.00 0.01 19 6 0.00 0.00 -0.00 -0.10 0.02 0.01 -0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.04 0.05 -0.04 0.00 0.00 -0.00 21 6 -0.00 0.00 -0.00 0.02 -0.07 0.04 -0.00 -0.00 0.00 22 6 0.01 -0.00 0.00 -0.06 0.04 -0.01 0.01 -0.00 0.00 23 6 -0.00 -0.00 0.00 0.09 0.04 -0.04 -0.00 -0.00 0.00 24 1 0.00 -0.01 0.00 0.48 -0.11 -0.03 0.03 -0.01 0.00 25 1 0.02 0.01 -0.01 -0.23 -0.07 0.08 0.02 0.00 -0.01 26 1 -0.01 0.01 -0.01 0.10 -0.42 0.24 -0.00 -0.00 0.00 27 1 0.01 -0.00 0.00 0.25 -0.03 -0.04 0.02 -0.00 -0.00 28 1 0.02 0.01 -0.02 -0.41 -0.19 0.19 0.01 0.01 -0.01 29 1 -0.15 0.34 -0.11 0.17 0.08 0.03 -0.11 0.31 -0.09 49 50 51 A A A Frequencies -- 1182.9485 1194.4230 1202.2544 Red. masses -- 1.0754 1.2068 2.3452 Frc consts -- 0.8866 1.0144 1.9972 IR Inten -- 0.7632 4.7123 134.2728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.02 -0.01 0.00 -0.10 0.07 -0.06 2 6 0.01 -0.00 -0.00 0.04 -0.01 -0.01 0.11 -0.06 -0.03 3 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.02 -0.01 4 7 0.00 0.01 0.00 0.01 0.00 -0.00 -0.00 0.15 0.05 5 6 -0.01 -0.01 0.00 0.04 0.01 -0.00 -0.10 -0.07 -0.01 6 8 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.01 -0.02 -0.01 7 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.10 0.02 0.10 8 1 0.02 -0.01 -0.00 -0.01 0.02 0.03 -0.04 -0.34 -0.35 9 6 0.00 -0.00 -0.00 0.01 -0.00 0.01 -0.04 -0.00 -0.07 10 1 0.00 -0.00 0.00 -0.02 0.03 -0.04 0.16 -0.23 0.30 11 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.04 0.01 12 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.04 -0.05 0.05 13 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 -0.17 0.01 -0.39 14 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.02 -0.02 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.02 16 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.03 17 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.03 18 6 0.00 -0.01 0.00 -0.06 -0.01 0.01 -0.01 0.01 -0.03 19 6 0.01 -0.00 -0.00 0.03 0.02 -0.02 -0.00 -0.00 0.01 20 6 0.03 -0.01 0.00 -0.04 0.03 -0.01 -0.01 0.00 0.00 21 6 -0.01 0.05 -0.03 -0.01 -0.00 0.00 0.00 -0.01 0.00 22 6 -0.02 -0.02 0.02 -0.02 -0.04 0.03 0.00 -0.00 0.00 23 6 -0.01 -0.00 0.00 0.04 -0.02 0.00 0.01 -0.00 0.01 24 1 0.17 -0.07 0.01 0.52 -0.20 0.03 0.13 -0.07 -0.01 25 1 -0.35 -0.24 0.21 -0.30 -0.23 0.20 0.02 0.01 -0.01 26 1 -0.14 0.58 -0.33 -0.01 0.00 0.00 0.01 -0.07 0.04 27 1 0.45 -0.17 0.02 -0.39 0.17 -0.03 -0.05 0.02 -0.00 28 1 -0.13 -0.10 0.09 0.40 0.28 -0.25 -0.06 -0.06 0.01 29 1 -0.02 -0.01 -0.00 -0.06 0.01 -0.01 0.05 -0.50 0.05 52 53 54 A A A Frequencies -- 1208.4667 1217.2753 1240.3278 Red. masses -- 2.0365 3.7321 1.2217 Frc consts -- 1.7523 3.2582 1.1074 IR Inten -- 105.1070 30.1747 2.8918 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.08 0.10 0.06 0.01 0.03 -0.04 -0.01 2 6 0.09 -0.05 -0.08 -0.18 0.04 0.06 -0.02 0.01 -0.00 3 8 -0.01 -0.03 -0.00 0.02 -0.03 -0.01 0.00 0.00 0.00 4 7 -0.00 0.16 0.06 -0.04 0.01 0.02 0.00 -0.02 -0.01 5 6 -0.08 -0.09 0.03 -0.20 -0.09 0.02 0.02 0.01 0.01 6 8 0.01 -0.02 -0.02 0.02 0.03 0.00 -0.00 0.00 -0.00 7 6 -0.03 0.03 -0.07 0.11 -0.04 -0.03 -0.03 -0.03 -0.02 8 1 0.51 0.06 0.25 0.17 -0.04 0.01 0.16 0.05 0.18 9 6 0.03 0.00 0.04 -0.01 0.01 -0.03 -0.06 0.04 -0.01 10 1 -0.03 0.14 -0.27 0.09 -0.09 0.12 0.59 -0.30 0.01 11 8 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 0.04 0.02 12 6 -0.03 0.03 -0.03 -0.02 0.01 -0.03 0.06 0.02 0.03 13 1 0.02 -0.07 0.29 0.09 -0.02 0.18 -0.57 -0.24 -0.21 14 6 0.00 -0.02 0.02 0.00 0.00 0.01 -0.01 -0.02 0.01 15 1 0.02 -0.05 -0.03 -0.02 0.00 -0.01 -0.01 -0.01 0.02 16 6 -0.00 -0.00 -0.03 0.01 -0.01 0.00 0.01 -0.01 -0.02 17 1 -0.01 -0.06 -0.01 -0.02 -0.00 -0.01 0.01 0.00 -0.02 18 6 -0.02 0.01 -0.03 0.29 0.03 -0.07 0.00 -0.00 0.00 19 6 -0.01 -0.01 0.01 0.07 0.02 -0.03 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 -0.09 -0.05 0.05 0.00 0.00 -0.00 21 6 0.00 -0.01 0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.01 0.00 -0.00 -0.11 0.03 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.01 0.08 -0.01 -0.01 -0.00 0.00 -0.00 24 1 0.08 -0.05 -0.02 -0.01 0.04 -0.02 -0.02 0.01 0.00 25 1 0.07 0.04 -0.04 -0.47 -0.21 0.22 -0.00 -0.00 0.00 26 1 0.01 -0.06 0.03 0.01 -0.00 -0.00 -0.00 0.00 -0.00 27 1 0.01 -0.00 -0.00 -0.55 0.11 0.04 0.01 -0.00 -0.00 28 1 -0.12 -0.10 0.05 -0.01 -0.05 0.02 0.01 0.01 -0.00 29 1 -0.54 0.18 -0.16 0.09 0.04 0.01 -0.14 0.16 -0.09 55 56 57 A A A Frequencies -- 1256.4774 1271.6602 1308.6090 Red. masses -- 1.5292 1.2585 1.8720 Frc consts -- 1.4224 1.1991 1.8888 IR Inten -- 0.2307 1.3636 13.5498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.08 -0.06 -0.01 -0.05 0.00 -0.15 -0.08 0.01 2 6 -0.00 -0.01 0.05 0.01 -0.01 0.00 0.06 -0.04 0.00 3 8 0.02 0.03 -0.00 0.00 0.01 0.00 0.00 0.02 0.00 4 7 -0.01 0.01 -0.01 -0.00 0.01 0.00 -0.00 0.03 0.01 5 6 -0.01 -0.02 0.04 -0.01 -0.01 -0.00 -0.06 -0.03 -0.02 6 8 0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.02 0.01 7 6 -0.09 0.10 0.00 0.01 -0.03 -0.04 0.15 -0.03 -0.06 8 1 0.60 -0.24 0.00 0.04 0.22 0.25 -0.37 0.44 0.16 9 6 -0.02 0.01 0.01 0.02 0.01 -0.06 -0.00 0.00 0.02 10 1 0.20 -0.06 -0.11 -0.15 -0.07 0.47 0.04 0.04 -0.15 11 8 0.04 -0.00 0.01 0.00 -0.01 -0.00 -0.00 0.02 0.01 12 6 -0.02 -0.01 -0.01 -0.02 -0.03 0.05 0.01 0.01 -0.00 13 1 0.22 0.13 -0.02 0.15 0.26 -0.41 -0.10 -0.08 0.09 14 6 -0.00 -0.01 -0.01 -0.02 0.04 0.04 0.02 -0.01 -0.05 15 1 0.01 -0.03 -0.01 0.10 -0.18 -0.27 -0.07 0.15 0.19 16 6 -0.00 0.01 0.01 0.02 0.06 -0.01 -0.02 -0.04 0.03 17 1 0.01 0.03 0.01 -0.09 -0.32 0.09 0.07 0.24 -0.05 18 6 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 19 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 22 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 24 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.03 -0.02 -0.00 25 1 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.01 26 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 27 1 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 0.00 28 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.02 0.01 29 1 0.59 0.19 0.17 -0.04 0.33 -0.04 0.35 0.48 0.15 58 59 60 A A A Frequencies -- 1311.5922 1339.2404 1346.0453 Red. masses -- 1.5768 1.5974 1.3606 Frc consts -- 1.5982 1.6881 1.4525 IR Inten -- 4.6524 4.9183 1.2207 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.10 0.04 -0.05 0.01 0.01 0.00 0.00 -0.00 2 6 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 3 8 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 7 0.03 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.05 -0.00 5 6 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 6 8 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 7 6 -0.01 -0.11 -0.04 -0.04 -0.02 -0.00 -0.01 -0.00 0.00 8 1 0.00 0.16 0.26 0.25 0.02 0.20 0.02 -0.01 0.01 9 6 -0.07 0.06 -0.03 0.10 0.06 -0.09 0.00 0.00 -0.00 10 1 0.49 -0.31 0.23 -0.35 0.11 0.49 -0.02 0.00 0.03 11 8 0.04 0.00 0.00 -0.05 -0.01 0.02 -0.00 -0.00 0.00 12 6 -0.06 -0.03 -0.07 0.10 0.02 -0.10 0.01 0.00 -0.01 13 1 0.47 0.09 0.39 -0.34 -0.41 0.29 -0.03 -0.03 0.02 14 6 0.00 -0.01 0.00 -0.01 0.01 0.04 -0.00 0.00 0.01 15 1 -0.01 -0.02 -0.03 -0.03 0.00 0.03 0.01 -0.01 -0.01 16 6 0.00 0.00 0.01 -0.01 -0.03 0.02 0.00 0.00 -0.00 17 1 -0.01 0.06 -0.01 -0.02 -0.02 0.02 -0.01 -0.02 0.00 18 6 -0.04 -0.00 0.01 -0.01 -0.01 0.01 -0.02 0.11 -0.05 19 6 -0.01 -0.00 0.00 -0.01 -0.00 0.00 0.06 0.01 -0.02 20 6 0.00 0.01 -0.01 -0.00 0.00 -0.00 0.03 -0.03 0.01 21 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.04 0.02 22 6 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.02 23 6 -0.01 0.00 0.00 0.00 0.00 -0.00 -0.06 0.00 0.01 24 1 0.04 -0.02 0.00 -0.03 0.01 -0.00 0.50 -0.21 0.04 25 1 0.04 0.01 -0.02 -0.01 -0.01 0.01 0.30 0.18 -0.17 26 1 0.00 -0.00 -0.00 0.01 -0.02 0.01 -0.05 0.23 -0.13 27 1 0.04 -0.00 -0.01 0.04 -0.01 -0.00 -0.37 0.12 -0.00 28 1 0.03 0.02 -0.02 0.04 0.03 -0.03 -0.38 -0.29 0.26 29 1 0.05 -0.24 0.11 0.25 -0.13 0.13 0.03 -0.02 0.01 61 62 63 A A A Frequencies -- 1348.5528 1404.8711 1456.2130 Red. masses -- 1.8826 6.6525 8.8075 Frc consts -- 2.0172 7.7358 11.0040 IR Inten -- 15.4171 249.3717 0.5961 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.00 0.05 0.01 -0.01 -0.00 -0.00 -0.00 2 6 -0.01 0.01 -0.00 -0.26 0.10 0.10 0.00 -0.00 -0.00 3 8 -0.00 -0.01 -0.00 0.03 -0.04 -0.02 0.00 0.01 0.00 4 7 0.00 -0.01 -0.00 0.46 0.04 -0.10 0.00 -0.04 -0.00 5 6 0.01 0.00 0.01 -0.25 -0.14 -0.00 -0.00 -0.00 -0.00 6 8 0.00 -0.00 -0.00 0.03 0.05 0.01 -0.00 0.01 0.01 7 6 -0.05 -0.01 -0.00 0.05 -0.00 -0.01 0.00 -0.00 -0.00 8 1 0.23 -0.02 0.14 0.06 -0.08 -0.09 0.01 0.00 0.00 9 6 0.05 0.06 -0.08 0.01 -0.02 0.02 -0.00 0.00 0.00 10 1 -0.10 0.02 0.30 -0.06 0.05 -0.08 0.00 0.00 -0.00 11 8 0.00 -0.02 -0.01 -0.01 0.00 -0.01 -0.00 0.00 0.00 12 6 -0.05 -0.01 0.10 0.01 0.00 0.03 0.00 -0.00 -0.00 13 1 0.10 0.21 -0.22 -0.06 0.01 -0.10 -0.00 -0.00 0.00 14 6 0.07 -0.00 -0.14 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 15 1 -0.14 0.36 0.37 -0.00 0.01 0.01 -0.00 -0.00 0.00 16 6 -0.07 -0.09 0.10 0.00 0.01 -0.00 -0.00 0.00 0.00 17 1 0.12 0.52 -0.05 -0.00 -0.01 0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.18 -0.02 0.04 -0.07 0.33 -0.17 19 6 0.00 0.00 -0.00 -0.07 -0.05 0.04 -0.23 -0.18 0.15 20 6 0.00 -0.00 0.00 -0.01 0.06 -0.04 0.28 -0.13 0.03 21 6 0.00 -0.00 0.00 0.04 0.00 -0.01 -0.08 0.34 -0.19 22 6 -0.00 -0.00 0.00 0.02 -0.06 0.03 -0.21 -0.18 0.15 23 6 -0.00 -0.00 0.00 -0.09 0.04 -0.00 0.30 -0.13 0.02 24 1 0.02 -0.01 0.00 0.33 -0.14 0.00 -0.13 0.03 0.02 25 1 0.01 0.01 -0.01 0.29 0.12 -0.13 0.08 0.01 -0.02 26 1 -0.00 0.01 -0.01 0.05 0.01 -0.02 0.10 -0.41 0.24 27 1 -0.01 0.00 -0.00 0.32 -0.05 -0.03 -0.07 -0.01 0.01 28 1 -0.01 -0.01 0.01 0.25 0.19 -0.15 0.13 0.07 -0.05 29 1 -0.23 0.07 -0.12 0.06 0.11 -0.02 0.02 0.01 0.01 64 65 66 A A A Frequencies -- 1480.0293 1525.3014 1584.3956 Red. masses -- 2.2471 2.4142 5.6366 Frc consts -- 2.9002 3.3092 8.3366 IR Inten -- 4.1317 75.0222 0.6525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 2 6 0.01 0.00 -0.00 0.01 -0.01 -0.01 0.00 -0.00 -0.01 3 8 -0.00 -0.01 -0.00 -0.00 0.01 0.00 0.00 0.00 0.00 4 7 -0.00 0.04 -0.00 -0.08 -0.01 0.02 -0.00 -0.00 0.00 5 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.00 6 8 0.00 -0.01 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.00 7 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.03 0.00 -0.01 9 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.03 10 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.13 -0.09 0.23 11 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.07 0.02 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 -0.09 0.23 14 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.03 -0.41 -0.20 15 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.24 -0.08 0.38 16 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 0.44 0.12 17 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.24 -0.20 0.34 18 6 0.03 -0.12 0.06 0.17 0.02 -0.04 0.00 0.00 -0.00 19 6 -0.12 0.03 0.00 -0.04 -0.09 0.06 -0.00 -0.00 0.00 20 6 0.15 0.02 -0.04 -0.14 0.08 -0.02 0.00 0.00 -0.00 21 6 0.02 -0.10 0.06 0.10 0.01 -0.02 0.00 -0.00 0.00 22 6 -0.15 -0.01 0.03 -0.09 -0.10 0.08 0.00 0.00 -0.00 23 6 0.10 0.05 -0.05 -0.08 0.08 -0.03 0.00 -0.00 0.00 24 1 -0.18 0.17 -0.07 0.42 -0.09 -0.02 -0.00 -0.00 0.00 25 1 0.23 0.27 -0.21 0.39 0.22 -0.21 -0.00 -0.00 0.00 26 1 -0.13 0.55 -0.31 0.12 0.02 -0.03 -0.00 0.00 -0.00 27 1 -0.34 0.21 -0.07 0.47 -0.14 -0.01 0.00 0.00 -0.00 28 1 0.09 0.19 -0.14 0.36 0.17 -0.17 0.00 -0.00 0.00 29 1 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.00 -0.01 67 68 69 A A A Frequencies -- 1623.4703 1631.4540 1737.7116 Red. masses -- 5.9795 5.5425 12.8095 Frc consts -- 9.2854 8.6917 22.7897 IR Inten -- 2.3116 19.2776 531.9056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.04 -0.05 -0.01 2 6 0.01 0.02 0.00 0.02 0.02 0.00 0.26 0.51 0.13 3 8 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.14 -0.33 -0.09 4 7 -0.00 0.04 -0.00 0.03 0.00 -0.01 0.00 -0.06 -0.01 5 6 -0.01 0.02 0.01 0.02 -0.02 -0.01 -0.28 0.46 0.23 6 8 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.15 -0.31 -0.15 7 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.04 -0.04 -0.03 8 1 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.06 0.06 0.02 9 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.01 10 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.02 -0.01 11 8 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 -0.01 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 0.01 0.02 14 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.01 16 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 18 6 0.06 -0.30 0.16 -0.21 -0.01 0.05 -0.01 0.07 -0.01 19 6 0.07 0.19 -0.13 0.26 0.10 -0.11 0.01 -0.02 0.01 20 6 0.10 -0.17 0.08 -0.28 0.04 0.03 -0.02 0.01 -0.00 21 6 -0.07 0.30 -0.17 0.14 0.00 -0.03 0.00 -0.02 0.01 22 6 -0.04 -0.19 0.12 -0.25 -0.08 0.09 0.01 0.01 -0.01 23 6 -0.13 0.17 -0.08 0.30 -0.05 -0.02 -0.00 -0.02 0.01 24 1 0.28 0.03 -0.08 -0.36 0.20 -0.06 0.04 -0.01 0.04 25 1 0.27 0.00 -0.05 0.17 0.22 -0.17 -0.02 -0.01 0.01 26 1 0.10 -0.40 0.23 0.15 0.03 -0.04 0.00 0.00 0.00 27 1 -0.24 -0.06 0.08 0.28 -0.18 0.06 0.02 -0.01 0.00 28 1 -0.29 -0.04 0.07 -0.23 -0.26 0.20 -0.02 -0.02 0.06 29 1 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.06 0.07 0.03 70 71 72 A A A Frequencies -- 1795.9675 3136.7766 3146.5901 Red. masses -- 12.7328 1.0867 1.0873 Frc consts -- 24.1976 6.3000 6.3430 IR Inten -- 7.3118 1.2890 1.8151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.01 0.02 -0.00 -0.05 0.02 -0.01 -0.06 2 6 0.23 0.53 0.14 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.13 -0.32 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 7 -0.06 -0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 5 6 0.25 -0.49 -0.23 0.00 -0.00 0.00 -0.00 0.00 0.00 6 8 -0.14 0.30 0.14 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 6 -0.05 0.03 0.02 -0.02 -0.04 0.04 0.02 0.04 -0.03 8 1 0.07 -0.07 0.01 0.26 0.51 -0.49 -0.22 -0.44 0.42 9 6 -0.00 0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 0.02 -0.02 0.03 -0.02 -0.05 -0.02 0.03 0.06 0.02 11 8 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 13 1 0.02 0.00 0.04 0.02 -0.04 -0.02 0.04 -0.06 -0.03 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 15 1 -0.01 0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 18 6 0.05 0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.02 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.01 0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 23 6 -0.03 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 24 1 0.02 -0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 26 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 1 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 0.01 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 1 0.07 0.05 0.05 -0.23 0.06 0.60 -0.27 0.07 0.70 73 74 75 A A A Frequencies -- 3185.9281 3189.1538 3192.6232 Red. masses -- 1.0900 1.0944 1.0867 Frc consts -- 6.5183 6.5584 6.5261 IR Inten -- 12.9058 3.6986 0.0883 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 3 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 4 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 8 1 0.02 0.03 -0.03 0.02 0.05 -0.05 0.00 0.00 -0.00 9 6 -0.03 -0.05 -0.02 -0.03 -0.06 -0.02 -0.00 -0.00 -0.00 10 1 0.29 0.56 0.18 0.33 0.63 0.21 0.00 0.00 0.00 11 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.03 -0.05 -0.02 -0.03 0.05 0.02 -0.00 0.00 0.00 13 1 -0.35 0.60 0.25 0.31 -0.53 -0.22 0.00 -0.00 -0.00 14 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 15 1 -0.02 -0.04 0.02 0.02 0.03 -0.01 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 0.02 -0.02 -0.04 0.02 -0.02 -0.03 -0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.01 0.00 20 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.02 0.04 -0.02 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.01 0.01 22 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.03 -0.03 0.01 23 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 24 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.12 0.08 25 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.32 0.34 -0.15 26 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.62 0.06 -0.15 27 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.17 -0.42 0.29 28 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.11 0.12 -0.05 29 1 -0.02 0.00 0.06 0.02 -0.01 -0.07 0.00 -0.00 -0.00 76 77 78 A A A Frequencies -- 3202.6630 3212.7041 3222.2539 Red. masses -- 1.0902 1.0940 1.0950 Frc consts -- 6.5882 6.6530 6.6985 IR Inten -- 5.5855 12.2488 2.6049 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 4 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 6 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 8 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 8 -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 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 17 1 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 19 6 -0.01 0.02 -0.01 -0.02 0.02 -0.01 0.04 -0.04 0.02 20 6 -0.02 -0.04 0.03 -0.00 -0.02 0.01 -0.01 -0.02 0.01 21 6 -0.00 0.00 -0.00 -0.06 -0.01 0.01 -0.00 0.00 -0.00 22 6 0.04 -0.04 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.00 23 6 0.01 0.02 -0.01 -0.01 -0.03 0.02 -0.02 -0.04 0.03 24 1 -0.08 -0.20 0.14 0.12 0.30 -0.21 0.19 0.45 -0.31 25 1 -0.43 0.46 -0.20 0.22 -0.24 0.10 -0.14 0.14 -0.06 26 1 0.04 -0.00 -0.01 0.68 0.07 -0.17 0.04 0.00 -0.01 27 1 0.20 0.51 -0.35 0.09 0.24 -0.16 0.10 0.24 -0.16 28 1 0.17 -0.18 0.08 0.25 -0.27 0.11 -0.48 0.49 -0.21 29 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 79 80 81 A A A Frequencies -- 3224.2368 3233.3677 3255.6655 Red. masses -- 1.0979 1.0885 1.1072 Frc consts -- 6.7244 6.7046 6.9145 IR Inten -- 0.9730 0.0672 0.1753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 7 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 5 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 7 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 8 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.04 0.01 0.02 0.04 0.01 11 8 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 1 -0.00 0.00 0.00 -0.03 0.04 0.02 0.02 -0.03 -0.02 14 6 -0.00 -0.00 0.00 -0.03 -0.05 0.02 0.03 0.06 -0.02 15 1 0.00 0.00 -0.00 0.32 0.59 -0.28 -0.30 -0.56 0.26 16 6 -0.00 0.00 0.00 0.03 -0.02 -0.05 0.03 -0.03 -0.05 17 1 0.00 -0.00 -0.00 -0.32 0.24 0.55 -0.34 0.26 0.58 18 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 19 6 -0.03 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.01 0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.03 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 22 6 0.02 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.02 -0.04 0.03 -0.00 -0.00 0.00 0.00 -0.00 0.00 24 1 0.21 0.51 -0.35 0.00 0.00 -0.00 0.00 0.00 -0.00 25 1 -0.26 0.27 -0.12 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 1 -0.28 -0.03 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 27 1 -0.10 -0.25 0.17 0.00 0.00 -0.00 0.00 0.00 -0.00 28 1 0.32 -0.33 0.14 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 241.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1728.519589 5830.626351 6373.989738 X 0.999992 0.000062 -0.003910 Y -0.000284 0.998388 -0.056753 Z 0.003901 0.056754 0.998381 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.05011 0.01485 0.01359 Rotational constants (GHZ): 1.04410 0.30953 0.28314 Zero-point vibrational energy 587941.6 (Joules/Mol) 140.52142 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 61.86 63.82 112.14 127.45 200.48 (Kelvin) 245.13 316.11 390.79 392.87 525.42 577.81 586.34 610.11 686.28 747.42 831.29 833.07 884.38 892.04 907.21 959.88 986.02 1034.53 1055.45 1084.28 1115.35 1129.50 1161.87 1176.21 1240.76 1252.05 1270.70 1287.82 1315.58 1333.97 1345.59 1351.63 1395.25 1424.20 1430.70 1463.02 1493.95 1496.00 1501.33 1540.06 1578.22 1585.28 1653.87 1702.00 1718.51 1729.78 1738.71 1751.39 1784.56 1807.79 1829.64 1882.80 1887.09 1926.87 1936.66 1940.27 2021.30 2095.17 2129.43 2194.57 2279.59 2335.81 2347.30 2500.18 2584.00 4513.12 4527.24 4583.84 4588.48 4593.47 4607.92 4622.36 4636.10 4638.96 4652.10 4684.18 Zero-point correction= 0.223935 (Hartree/Particle) Thermal correction to Energy= 0.237038 Thermal correction to Enthalpy= 0.237982 Thermal correction to Gibbs Free Energy= 0.183216 Sum of electronic and zero-point Energies= -818.410316 Sum of electronic and thermal Energies= -818.397213 Sum of electronic and thermal Enthalpies= -818.396269 Sum of electronic and thermal Free Energies= -818.451035 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 148.744 53.450 115.266 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 32.530 Vibrational 146.966 47.489 40.395 Vibration 1 0.595 1.980 5.116 Vibration 2 0.595 1.980 5.054 Vibration 3 0.599 1.964 3.942 Vibration 4 0.601 1.957 3.691 Vibration 5 0.615 1.914 2.813 Vibration 6 0.625 1.879 2.431 Vibration 7 0.647 1.811 1.962 Vibration 8 0.675 1.726 1.586 Vibration 9 0.676 1.723 1.577 Vibration 10 0.738 1.544 1.100 Vibration 11 0.767 1.467 0.957 Vibration 12 0.772 1.454 0.935 Vibration 13 0.786 1.418 0.878 Vibration 14 0.834 1.301 0.718 Vibration 15 0.874 1.207 0.611 Vibration 16 0.934 1.079 0.489 Vibration 17 0.936 1.077 0.487 Vibration 18 0.974 1.001 0.425 Vibration 19 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot 0.532872D-84 -84.273377 -194.046621 Total V=0 0.536472D+19 18.729547 43.126376 Vib (Bot) 0.126240D-98 -98.898802 -227.722907 Vib (Bot) 1 0.481136D+01 0.682268 1.570979 Vib (Bot) 2 0.466283D+01 0.668650 1.539623 Vib (Bot) 3 0.264314D+01 0.422121 0.971969 Vib (Bot) 4 0.232160D+01 0.365787 0.842257 Vib (Bot) 5 0.145954D+01 0.164216 0.378122 Vib (Bot) 6 0.118268D+01 0.072866 0.167780 Vib (Bot) 7 0.900421D+00 -0.045554 -0.104893 Vib (Bot) 8 0.710944D+00 -0.148164 -0.341161 Vib (Bot) 9 0.706660D+00 -0.150789 -0.347205 Vib (Bot) 10 0.500172D+00 -0.300881 -0.692803 Vib (Bot) 11 0.443302D+00 -0.353300 -0.813504 Vib (Bot) 12 0.434937D+00 -0.361574 -0.832555 Vib (Bot) 13 0.412791D+00 -0.384270 -0.884815 Vib (Bot) 14 0.351531D+00 -0.454036 -1.045457 Vib (Bot) 15 0.310869D+00 -0.507423 -1.168384 Vib (Bot) 16 0.264324D+00 -0.577863 -1.330578 Vib (Bot) 17 0.263435D+00 -0.579326 -1.333948 Vib (Bot) 18 0.239251D+00 -0.621146 -1.430241 Vib (Bot) 19 0.235874D+00 -0.627319 -1.444456 Vib (V=0) 0.127093D+05 4.104122 9.450090 Vib (V=0) 1 0.533727D+01 0.727319 1.674714 Vib (V=0) 2 0.518956D+01 0.715131 1.646649 Vib (V=0) 3 0.319002D+01 0.503793 1.160027 Vib (V=0) 4 0.287483D+01 0.458612 1.055994 Vib (V=0) 5 0.204281D+01 0.310228 0.714326 Vib (V=0) 6 0.178403D+01 0.251401 0.578873 Vib (V=0) 7 0.152993D+01 0.184672 0.425223 Vib (V=0) 8 0.136916D+01 0.136455 0.314199 Vib (V=0) 9 0.136566D+01 0.135343 0.311638 Vib (V=0) 10 0.120723D+01 0.081789 0.188327 Vib (V=0) 11 0.116822D+01 0.067524 0.155480 Vib (V=0) 12 0.116270D+01 0.065467 0.150744 Vib (V=0) 13 0.114838D+01 0.060085 0.138352 Vib (V=0) 14 0.111121D+01 0.045795 0.105447 Vib (V=0) 15 0.108876D+01 0.036933 0.085040 Vib (V=0) 16 0.106557D+01 0.027581 0.063508 Vib (V=0) 17 0.106515D+01 0.027412 0.063119 Vib (V=0) 18 0.105429D+01 0.022961 0.052871 Vib (V=0) 19 0.105284D+01 0.022364 0.051495 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147123D+09 8.167679 18.806776 Rotational 0.286910D+07 6.457746 14.869510 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000078217 0.000027291 -0.000026241 2 6 0.000030198 0.000026085 0.000000232 3 8 -0.000006855 -0.000008268 0.000011383 4 7 0.000041506 -0.000003572 0.000004701 5 6 -0.000099728 -0.000027384 -0.000042938 6 8 0.000036063 0.000012148 0.000020696 7 6 0.000089734 0.000040360 0.000021273 8 1 -0.000003123 -0.000024632 -0.000007783 9 6 0.000016254 0.000019408 -0.000022477 10 1 -0.000007779 -0.000007120 -0.000005115 11 8 -0.000012528 -0.000046050 0.000051600 12 6 -0.000005686 0.000013051 -0.000019221 13 1 0.000007192 -0.000005827 -0.000000211 14 6 0.000055355 0.000012148 0.000021892 15 1 0.000016506 -0.000007465 0.000005874 16 6 -0.000058911 0.000003217 -0.000003812 17 1 -0.000018368 -0.000006225 -0.000002251 18 6 0.000017253 0.000031974 0.000011843 19 6 -0.000017055 -0.000024074 -0.000029091 20 6 -0.000000299 0.000004826 0.000032941 21 6 0.000001881 -0.000011110 -0.000013307 22 6 -0.000016656 -0.000007174 0.000020462 23 6 0.000009102 0.000011305 -0.000030312 24 1 -0.000004940 -0.000010316 -0.000004103 25 1 -0.000002818 -0.000006751 0.000000741 26 1 -0.000000716 0.000004809 0.000007983 27 1 0.000004904 0.000008820 0.000005219 28 1 0.000006675 0.000008031 -0.000000302 29 1 0.000001055 -0.000027505 -0.000009673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099728 RMS 0.000026048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000070199 RMS 0.000013127 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00374 0.00522 0.00647 0.00909 0.00994 Eigenvalues --- 0.01111 0.01558 0.01562 0.01617 0.01625 Eigenvalues --- 0.02139 0.02142 0.02341 0.02367 0.02578 Eigenvalues --- 0.02657 0.02682 0.02774 0.02970 0.03147 Eigenvalues --- 0.03557 0.04108 0.04166 0.04186 0.04859 Eigenvalues --- 0.05644 0.05773 0.05875 0.07592 0.07710 Eigenvalues --- 0.09174 0.09676 0.10350 0.10897 0.11158 Eigenvalues --- 0.11436 0.12207 0.12506 0.12893 0.13066 Eigenvalues --- 0.16068 0.16760 0.17995 0.18221 0.18945 Eigenvalues --- 0.19078 0.19483 0.19711 0.20635 0.21965 Eigenvalues --- 0.22116 0.23098 0.23555 0.24122 0.24974 Eigenvalues --- 0.25792 0.30187 0.31386 0.32402 0.32613 Eigenvalues --- 0.34243 0.34841 0.34991 0.35802 0.35855 Eigenvalues --- 0.35997 0.36104 0.36330 0.36476 0.36662 Eigenvalues --- 0.36962 0.37047 0.37676 0.40519 0.42898 Eigenvalues --- 0.46112 0.46175 0.48564 0.50193 0.80733 Eigenvalues --- 0.81722 Angle between quadratic step and forces= 65.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095603 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85206 0.00001 0.00000 0.00004 0.00004 2.85210 R2 2.89380 -0.00004 0.00000 -0.00024 -0.00024 2.89356 R3 2.96708 -0.00002 0.00000 -0.00003 -0.00003 2.96704 R4 2.05980 0.00003 0.00000 0.00008 0.00008 2.05988 R5 2.29433 0.00000 0.00000 -0.00000 -0.00000 2.29433 R6 2.65486 -0.00001 0.00000 -0.00003 -0.00003 2.65483 R7 2.65544 0.00003 0.00000 0.00016 0.00016 2.65560 R8 2.68644 0.00000 0.00000 0.00000 0.00000 2.68644 R9 2.29423 -0.00003 0.00000 -0.00007 -0.00007 2.29417 R10 2.85092 0.00000 0.00000 0.00003 0.00003 2.85095 R11 2.05994 0.00002 0.00000 0.00008 0.00008 2.06002 R12 2.96550 -0.00001 0.00000 -0.00001 -0.00001 2.96549 R13 2.05339 0.00001 0.00000 0.00002 0.00002 2.05341 R14 2.72068 -0.00003 0.00000 -0.00012 -0.00012 2.72055 R15 2.86002 0.00001 0.00000 0.00001 0.00001 2.86004 R16 2.71987 -0.00002 0.00000 -0.00012 -0.00012 2.71976 R17 2.05345 0.00001 0.00000 0.00002 0.00002 2.05346 R18 2.85975 0.00001 0.00000 0.00003 0.00003 2.85978 R19 2.04584 0.00001 0.00000 0.00002 0.00002 2.04585 R20 2.53863 0.00007 0.00000 0.00014 0.00014 2.53877 R21 2.04580 0.00001 0.00000 0.00002 0.00002 2.04582 R22 2.63760 -0.00001 0.00000 -0.00007 -0.00007 2.63754 R23 2.63638 0.00000 0.00000 0.00003 0.00003 2.63641 R24 2.63366 0.00003 0.00000 0.00009 0.00009 2.63375 R25 2.04880 0.00001 0.00000 0.00003 0.00003 2.04884 R26 2.63843 0.00001 0.00000 0.00001 0.00001 2.63844 R27 2.05079 0.00001 0.00000 0.00003 0.00003 2.05082 R28 2.63810 0.00001 0.00000 0.00002 0.00002 2.63812 R29 2.05071 0.00001 0.00000 0.00003 0.00003 2.05073 R30 2.63405 0.00002 0.00000 0.00004 0.00004 2.63409 R31 2.05069 0.00001 0.00000 0.00001 0.00001 2.05071 R32 2.04877 0.00001 0.00000 0.00003 0.00003 2.04880 A1 1.84283 0.00001 0.00000 0.00009 0.00009 1.84292 A2 1.98926 -0.00001 0.00000 0.00008 0.00008 1.98934 A3 1.93428 -0.00000 0.00000 -0.00010 -0.00010 1.93418 A4 1.76635 0.00001 0.00000 0.00003 0.00003 1.76638 A5 1.99833 -0.00001 0.00000 -0.00016 -0.00016 1.99817 A6 1.92746 0.00000 0.00000 0.00007 0.00007 1.92753 A7 2.21947 0.00002 0.00000 0.00013 0.00013 2.21960 A8 1.88292 -0.00002 0.00000 -0.00010 -0.00010 1.88282 A9 2.18051 -0.00001 0.00000 -0.00002 -0.00002 2.18049 A10 1.97259 0.00001 0.00000 0.00008 0.00008 1.97267 A11 2.15727 0.00002 0.00000 0.00010 0.00010 2.15737 A12 2.15001 -0.00003 0.00000 -0.00011 -0.00011 2.14990 A13 2.18000 -0.00002 0.00000 -0.00008 -0.00008 2.17992 A14 1.88266 -0.00002 0.00000 -0.00014 -0.00014 1.88253 A15 2.22018 0.00004 0.00000 0.00021 0.00021 2.22040 A16 1.84376 0.00001 0.00000 0.00007 0.00007 1.84383 A17 1.99759 -0.00001 0.00000 -0.00012 -0.00012 1.99746 A18 1.76656 0.00001 0.00000 0.00005 0.00005 1.76661 A19 1.93619 -0.00000 0.00000 -0.00014 -0.00014 1.93606 A20 1.98826 -0.00001 0.00000 0.00014 0.00014 1.98840 A21 1.92602 0.00000 0.00000 0.00002 0.00002 1.92604 A22 2.01634 -0.00000 0.00000 -0.00003 -0.00003 2.01631 A23 1.74476 -0.00002 0.00000 -0.00011 -0.00011 1.74465 A24 1.86743 -0.00000 0.00000 -0.00012 -0.00012 1.86732 A25 1.94088 0.00001 0.00000 0.00005 0.00005 1.94093 A26 2.06607 0.00000 0.00000 0.00009 0.00009 2.06616 A27 1.78843 0.00001 0.00000 0.00010 0.00010 1.78854 A28 1.67777 0.00002 0.00000 0.00008 0.00008 1.67785 A29 1.74637 -0.00002 0.00000 -0.00010 -0.00010 1.74627 A30 2.01651 -0.00000 0.00000 -0.00002 -0.00002 2.01649 A31 1.86572 -0.00000 0.00000 -0.00008 -0.00008 1.86564 A32 1.94067 0.00000 0.00000 0.00004 0.00004 1.94071 A33 1.78756 0.00001 0.00000 0.00009 0.00009 1.78765 A34 2.06709 -0.00000 0.00000 0.00006 0.00006 2.06714 A35 2.19827 -0.00001 0.00000 -0.00017 -0.00017 2.19811 A36 1.83792 -0.00001 0.00000 -0.00004 -0.00004 1.83788 A37 2.24124 0.00002 0.00000 0.00017 0.00017 2.24140 A38 1.83748 -0.00001 0.00000 -0.00003 -0.00003 1.83746 A39 2.19799 -0.00001 0.00000 -0.00016 -0.00016 2.19783 A40 2.24156 0.00002 0.00000 0.00017 0.00017 2.24173 A41 2.08540 0.00005 0.00000 0.00024 0.00024 2.08564 A42 2.08564 -0.00005 0.00000 -0.00023 -0.00023 2.08540 A43 2.11211 0.00000 0.00000 0.00000 0.00000 2.11211 A44 2.08115 0.00000 0.00000 -0.00000 -0.00000 2.08115 A45 2.09175 0.00000 0.00000 0.00004 0.00004 2.09178 A46 2.11023 -0.00000 0.00000 -0.00003 -0.00003 2.11020 A47 2.09952 -0.00001 0.00000 -0.00002 -0.00002 2.09950 A48 2.08670 0.00000 0.00000 -0.00001 -0.00001 2.08669 A49 2.09696 0.00000 0.00000 0.00003 0.00003 2.09699 A50 2.09271 0.00001 0.00000 0.00004 0.00004 2.09274 A51 2.09525 -0.00001 0.00000 -0.00006 -0.00006 2.09519 A52 2.09523 0.00000 0.00000 0.00002 0.00002 2.09526 A53 2.09975 -0.00001 0.00000 -0.00006 -0.00006 2.09969 A54 2.09702 0.00001 0.00000 0.00005 0.00005 2.09707 A55 2.08641 0.00000 0.00000 0.00001 0.00001 2.08642 A56 2.08109 0.00001 0.00000 0.00004 0.00004 2.08113 A57 2.09092 -0.00000 0.00000 0.00002 0.00002 2.09093 A58 2.11114 -0.00001 0.00000 -0.00006 -0.00006 2.11108 D1 -3.11473 -0.00001 0.00000 -0.00002 -0.00002 -3.11475 D2 0.00213 0.00000 0.00000 0.00024 0.00024 0.00237 D3 -1.19187 0.00000 0.00000 0.00011 0.00011 -1.19176 D4 1.92500 0.00002 0.00000 0.00036 0.00036 1.92536 D5 0.99521 -0.00000 0.00000 0.00018 0.00018 0.99539 D6 -2.17111 0.00001 0.00000 0.00043 0.00043 -2.17067 D7 -0.00409 -0.00000 0.00000 -0.00006 -0.00006 -0.00415 D8 -2.13931 -0.00000 0.00000 0.00014 0.00014 -2.13917 D9 2.07279 -0.00000 0.00000 0.00014 0.00014 2.07293 D10 -2.08162 0.00000 0.00000 -0.00019 -0.00019 -2.08182 D11 2.06634 0.00000 0.00000 0.00000 0.00000 2.06635 D12 -0.00475 0.00000 0.00000 0.00000 0.00000 -0.00474 D13 2.12852 -0.00000 0.00000 -0.00022 -0.00022 2.12830 D14 -0.00670 0.00000 0.00000 -0.00002 -0.00002 -0.00672 D15 -2.07779 -0.00000 0.00000 -0.00002 -0.00002 -2.07781 D16 -2.60012 -0.00001 0.00000 -0.00015 -0.00015 -2.60027 D17 1.59828 -0.00000 0.00000 -0.00012 -0.00012 1.59816 D18 -0.74327 -0.00000 0.00000 -0.00011 -0.00011 -0.74337 D19 -0.63100 0.00000 0.00000 0.00001 0.00001 -0.63099 D20 -2.71578 0.00001 0.00000 0.00003 0.00003 -2.71575 D21 1.22586 0.00001 0.00000 0.00005 0.00005 1.22591 D22 1.49237 -0.00001 0.00000 -0.00013 -0.00013 1.49224 D23 -0.59241 0.00000 0.00000 -0.00011 -0.00011 -0.59251 D24 -2.93396 0.00000 0.00000 -0.00009 -0.00009 -2.93405 D25 0.00087 -0.00000 0.00000 -0.00035 -0.00035 0.00052 D26 -3.05563 -0.00001 0.00000 -0.00113 -0.00113 -3.05676 D27 3.11843 0.00001 0.00000 -0.00010 -0.00010 3.11833 D28 0.06192 0.00000 0.00000 -0.00088 -0.00088 0.06104 D29 -3.11872 -0.00000 0.00000 0.00041 0.00041 -3.11831 D30 -0.00357 -0.00000 0.00000 0.00031 0.00031 -0.00326 D31 -0.06181 0.00001 0.00000 0.00121 0.00121 -0.06061 D32 3.05334 0.00001 0.00000 0.00110 0.00110 3.05444 D33 0.84200 0.00001 0.00000 0.00033 0.00033 0.84233 D34 -2.30802 0.00001 0.00000 0.00055 0.00055 -2.30747 D35 -2.20599 -0.00001 0.00000 -0.00054 -0.00054 -2.20653 D36 0.92717 -0.00001 0.00000 -0.00032 -0.00032 0.92685 D37 0.00468 0.00000 0.00000 -0.00014 -0.00014 0.00454 D38 2.17877 -0.00000 0.00000 -0.00033 -0.00033 2.17844 D39 -1.91851 -0.00001 0.00000 -0.00030 -0.00030 -1.91881 D40 3.11904 0.00000 0.00000 -0.00025 -0.00025 3.11879 D41 -0.99005 -0.00001 0.00000 -0.00044 -0.00044 -0.99049 D42 1.19586 -0.00001 0.00000 -0.00041 -0.00041 1.19544 D43 2.72283 -0.00001 0.00000 -0.00004 -0.00004 2.72279 D44 0.63892 -0.00001 0.00000 -0.00002 -0.00002 0.63891 D45 -1.21875 -0.00001 0.00000 -0.00006 -0.00006 -1.21880 D46 -1.59043 0.00000 0.00000 0.00013 0.00013 -1.59030 D47 2.60884 0.00001 0.00000 0.00015 0.00015 2.60900 D48 0.75117 0.00000 0.00000 0.00011 0.00011 0.75128 D49 0.60088 -0.00000 0.00000 0.00007 0.00007 0.60094 D50 -1.48303 0.00000 0.00000 0.00009 0.00009 -1.48294 D51 2.94248 -0.00001 0.00000 0.00005 0.00005 2.94253 D52 -1.05798 -0.00000 0.00000 -0.00003 -0.00003 -1.05801 D53 3.08693 0.00000 0.00000 0.00004 0.00004 3.08698 D54 0.86273 -0.00001 0.00000 -0.00016 -0.00016 0.86257 D55 1.27444 -0.00000 0.00000 0.00003 0.00003 1.27447 D56 -1.75615 -0.00000 0.00000 0.00024 0.00024 -1.75591 D57 -2.69389 -0.00000 0.00000 -0.00005 -0.00005 -2.69394 D58 0.55870 -0.00001 0.00000 0.00015 0.00015 0.55886 D59 -0.55208 0.00002 0.00000 0.00015 0.00015 -0.55194 D60 2.70051 0.00001 0.00000 0.00036 0.00036 2.70086 D61 1.05493 0.00000 0.00000 0.00005 0.00005 1.05498 D62 -3.08896 -0.00000 0.00000 -0.00001 -0.00001 -3.08897 D63 -0.86422 0.00001 0.00000 0.00014 0.00014 -0.86408 D64 1.76385 0.00000 0.00000 -0.00028 -0.00028 1.76357 D65 -1.27028 0.00000 0.00000 0.00001 0.00001 -1.27026 D66 -2.69191 -0.00001 0.00000 -0.00038 -0.00038 -2.69228 D67 0.55715 -0.00001 0.00000 -0.00008 -0.00008 0.55707 D68 -0.55044 0.00000 0.00000 -0.00022 -0.00022 -0.55066 D69 2.69862 0.00000 0.00000 0.00007 0.00007 2.69869 D70 -0.00288 -0.00000 0.00000 -0.00004 -0.00004 -0.00292 D71 3.02396 -0.00000 0.00000 -0.00028 -0.00028 3.02368 D72 -3.03343 0.00000 0.00000 0.00029 0.00029 -3.03314 D73 -0.00658 0.00000 0.00000 0.00005 0.00005 -0.00654 D74 3.13720 0.00000 0.00000 0.00029 0.00029 3.13749 D75 -0.01532 0.00000 0.00000 0.00022 0.00022 -0.01510 D76 0.00416 0.00000 0.00000 0.00007 0.00007 0.00423 D77 3.13482 0.00000 0.00000 0.00001 0.00001 3.13483 D78 -3.12966 -0.00000 0.00000 -0.00028 -0.00028 -3.12994 D79 0.00290 -0.00000 0.00000 -0.00013 -0.00013 0.00276 D80 0.00338 -0.00000 0.00000 -0.00006 -0.00006 0.00332 D81 3.13593 0.00000 0.00000 0.00009 0.00009 3.13602 D82 -0.00772 -0.00000 0.00000 -0.00003 -0.00003 -0.00775 D83 3.13630 -0.00000 0.00000 -0.00002 -0.00002 3.13628 D84 -3.13827 0.00000 0.00000 0.00004 0.00004 -3.13823 D85 0.00575 0.00000 0.00000 0.00005 0.00005 0.00580 D86 0.00376 -0.00000 0.00000 -0.00002 -0.00002 0.00373 D87 -3.13844 0.00000 0.00000 0.00002 0.00002 -3.13842 D88 -3.14028 -0.00000 0.00000 -0.00004 -0.00004 -3.14031 D89 0.00071 0.00000 0.00000 0.00001 0.00001 0.00071 D90 0.00390 0.00000 0.00000 0.00003 0.00003 0.00393 D91 -3.14085 -0.00000 0.00000 -0.00005 -0.00005 -3.14090 D92 -3.13708 -0.00000 0.00000 -0.00001 -0.00001 -3.13709 D93 0.00135 -0.00000 0.00000 -0.00010 -0.00010 0.00125 D94 -0.00741 0.00000 0.00000 0.00001 0.00001 -0.00740 D95 -3.13986 -0.00000 0.00000 -0.00014 -0.00014 -3.14000 D96 3.13732 0.00000 0.00000 0.00010 0.00010 3.13742 D97 0.00487 -0.00000 0.00000 -0.00005 -0.00005 0.00482 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003543 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-1.120791D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,7) 1.5312 -DE/DX = 0.0 ! ! R3 R(1,12) 1.5701 -DE/DX = 0.0 ! ! R4 R(1,29) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2141 -DE/DX = 0.0 ! ! R6 R(2,4) 1.4049 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4053 -DE/DX = 0.0 ! ! R8 R(4,18) 1.4216 -DE/DX = 0.0 ! ! R9 R(5,6) 1.214 -DE/DX = 0.0 ! ! R10 R(5,7) 1.5087 -DE/DX = 0.0 ! ! R11 R(7,8) 1.0901 -DE/DX = 0.0 ! ! R12 R(7,9) 1.5693 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0866 -DE/DX = 0.0 ! ! R14 R(9,11) 1.4397 -DE/DX = 0.0 ! ! R15 R(9,16) 1.5135 -DE/DX = 0.0 ! ! R16 R(11,12) 1.4392 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0866 -DE/DX = 0.0 ! ! R18 R(12,14) 1.5133 -DE/DX = 0.0 ! ! R19 R(14,15) 1.0826 -DE/DX = 0.0 ! ! R20 R(14,16) 1.3435 -DE/DX = 0.0001 ! ! R21 R(16,17) 1.0826 -DE/DX = 0.0 ! ! R22 R(18,19) 1.3957 -DE/DX = 0.0 ! ! R23 R(18,23) 1.3951 -DE/DX = 0.0 ! ! R24 R(19,20) 1.3937 -DE/DX = 0.0 ! ! R25 R(19,28) 1.0842 -DE/DX = 0.0 ! ! R26 R(20,21) 1.3962 -DE/DX = 0.0 ! ! R27 R(20,27) 1.0852 -DE/DX = 0.0 ! ! R28 R(21,22) 1.396 -DE/DX = 0.0 ! ! R29 R(21,26) 1.0852 -DE/DX = 0.0 ! ! R30 R(22,23) 1.3939 -DE/DX = 0.0 ! ! R31 R(22,25) 1.0852 -DE/DX = 0.0 ! ! R32 R(23,24) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,7) 105.5916 -DE/DX = 0.0 ! ! A2 A(2,1,12) 113.981 -DE/DX = 0.0 ! ! A3 A(2,1,29) 110.8205 -DE/DX = 0.0 ! ! A4 A(7,1,12) 101.2063 -DE/DX = 0.0 ! ! A5 A(7,1,29) 114.4868 -DE/DX = 0.0 ! ! A6 A(12,1,29) 110.4392 -DE/DX = 0.0 ! ! A7 A(1,2,3) 127.1738 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.8776 -DE/DX = 0.0 ! ! A9 A(3,2,4) 124.9328 -DE/DX = 0.0 ! ! A10 A(2,4,5) 113.0255 -DE/DX = 0.0 ! ! A11 A(2,4,18) 123.608 -DE/DX = 0.0 ! ! A12 A(5,4,18) 123.18 -DE/DX = 0.0 ! ! A13 A(4,5,6) 124.9001 -DE/DX = 0.0 ! ! A14 A(4,5,7) 107.8608 -DE/DX = 0.0 ! ! A15 A(6,5,7) 127.2193 -DE/DX = 0.0 ! ! A16 A(1,7,5) 105.6439 -DE/DX = 0.0 ! ! A17 A(1,7,8) 114.4463 -DE/DX = 0.0 ! ! A18 A(1,7,9) 101.2192 -DE/DX = 0.0 ! ! A19 A(5,7,8) 110.9279 -DE/DX = 0.0 ! ! A20 A(5,7,9) 113.927 -DE/DX = 0.0 ! ! A21 A(8,7,9) 110.3538 -DE/DX = 0.0 ! ! A22 A(7,9,10) 115.526 -DE/DX = 0.0 ! ! A23 A(7,9,11) 99.9608 -DE/DX = 0.0 ! ! A24 A(7,9,16) 106.9893 -DE/DX = 0.0 ! ! A25 A(10,9,11) 111.2073 -DE/DX = 0.0 ! ! A26 A(10,9,16) 118.3821 -DE/DX = 0.0 ! ! A27 A(11,9,16) 102.4755 -DE/DX = 0.0 ! ! A28 A(9,11,12) 96.1337 -DE/DX = 0.0 ! ! A29 A(1,12,11) 100.0539 -DE/DX = 0.0 ! ! A30 A(1,12,13) 115.5364 -DE/DX = 0.0 ! ! A31 A(1,12,14) 106.893 -DE/DX = 0.0 ! ! A32 A(11,12,13) 111.1944 -DE/DX = 0.0 ! ! A33 A(11,12,14) 102.4249 -DE/DX = 0.0 ! ! A34 A(13,12,14) 118.4386 -DE/DX = 0.0 ! ! A35 A(12,14,15) 125.9422 -DE/DX = 0.0 ! ! A36 A(12,14,16) 105.3028 -DE/DX = 0.0 ! ! A37 A(15,14,16) 128.423 -DE/DX = 0.0 ! ! A38 A(9,16,14) 105.2785 -DE/DX = 0.0 ! ! A39 A(9,16,17) 125.9262 -DE/DX = 0.0 ! ! A40 A(14,16,17) 128.4415 -DE/DX = 0.0 ! ! A41 A(4,18,19) 119.4983 -DE/DX = 0.0 ! ! A42 A(4,18,23) 119.4848 -DE/DX = -0.0001 ! ! A43 A(19,18,23) 121.0153 -DE/DX = 0.0 ! ! A44 A(18,19,20) 119.2411 -DE/DX = 0.0 ! ! A45 A(18,19,28) 119.8504 -DE/DX = 0.0 ! ! A46 A(20,19,28) 120.9055 -DE/DX = 0.0 ! ! A47 A(19,20,21) 120.2928 -DE/DX = 0.0 ! ! A48 A(19,20,27) 119.5587 -DE/DX = 0.0 ! ! A49 A(21,20,27) 120.1484 -DE/DX = 0.0 ! ! A50 A(20,21,22) 119.9054 -DE/DX = 0.0 ! ! A51 A(20,21,26) 120.0453 -DE/DX = 0.0 ! ! A52 A(22,21,26) 120.0493 -DE/DX = 0.0 ! ! A53 A(21,22,23) 120.3033 -DE/DX = 0.0 ! ! A54 A(21,22,25) 120.1534 -DE/DX = 0.0 ! ! A55 A(23,22,25) 119.543 -DE/DX = 0.0 ! ! A56 A(18,23,22) 119.2401 -DE/DX = 0.0 ! ! A57 A(18,23,24) 119.8017 -DE/DX = 0.0 ! ! A58 A(22,23,24) 120.9562 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) -178.4619 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 0.1357 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -68.2826 -DE/DX = 0.0 ! ! D4 D(12,1,2,4) 110.315 -DE/DX = 0.0 ! ! D5 D(29,1,2,3) 57.0319 -DE/DX = 0.0 ! ! D6 D(29,1,2,4) -124.3705 -DE/DX = 0.0 ! ! D7 D(2,1,7,5) -0.2375 -DE/DX = 0.0 ! ! D8 D(2,1,7,8) -122.5654 -DE/DX = 0.0 ! ! D9 D(2,1,7,9) 118.77 -DE/DX = 0.0 ! ! D10 D(12,1,7,5) -119.2793 -DE/DX = 0.0 ! ! D11 D(12,1,7,8) 118.3929 -DE/DX = 0.0 ! ! D12 D(12,1,7,9) -0.2718 -DE/DX = 0.0 ! ! D13 D(29,1,7,5) 121.9427 -DE/DX = 0.0 ! ! D14 D(29,1,7,8) -0.3852 -DE/DX = 0.0 ! ! D15 D(29,1,7,9) -119.0498 -DE/DX = 0.0 ! ! D16 D(2,1,12,11) -148.9845 -DE/DX = 0.0 ! ! D17 D(2,1,12,13) 91.5679 -DE/DX = 0.0 ! ! D18 D(2,1,12,14) -42.5921 -DE/DX = 0.0 ! ! D19 D(7,1,12,11) -36.1532 -DE/DX = 0.0 ! ! D20 D(7,1,12,13) -155.6008 -DE/DX = 0.0 ! ! D21 D(7,1,12,14) 70.2392 -DE/DX = 0.0 ! ! D22 D(29,1,12,11) 85.4991 -DE/DX = 0.0 ! ! D23 D(29,1,12,13) -33.9485 -DE/DX = 0.0 ! ! D24 D(29,1,12,14) -168.1085 -DE/DX = 0.0 ! ! D25 D(1,2,4,5) 0.0299 -DE/DX = 0.0 ! ! D26 D(1,2,4,18) -175.1396 -DE/DX = 0.0 ! ! D27 D(3,2,4,5) 178.6669 -DE/DX = 0.0 ! ! D28 D(3,2,4,18) 3.4974 -DE/DX = 0.0 ! ! D29 D(2,4,5,6) -178.6659 -DE/DX = 0.0 ! ! D30 D(2,4,5,7) -0.1869 -DE/DX = 0.0 ! ! D31 D(18,4,5,6) -3.4726 -DE/DX = 0.0 ! ! D32 D(18,4,5,7) 175.0064 -DE/DX = 0.0 ! ! D33 D(2,4,18,19) 48.2619 -DE/DX = 0.0 ! ! D34 D(2,4,18,23) -132.2083 -DE/DX = 0.0 ! ! D35 D(5,4,18,19) -126.4251 -DE/DX = 0.0 ! ! D36 D(5,4,18,23) 53.1047 -DE/DX = 0.0 ! ! D37 D(4,5,7,1) 0.26 -DE/DX = 0.0 ! ! D38 D(4,5,7,8) 124.8154 -DE/DX = 0.0 ! ! D39 D(4,5,7,9) -109.9397 -DE/DX = 0.0 ! ! D40 D(6,5,7,1) 178.6935 -DE/DX = 0.0 ! ! D41 D(6,5,7,8) -56.751 -DE/DX = 0.0 ! ! D42 D(6,5,7,9) 68.4938 -DE/DX = 0.0 ! ! D43 D(1,7,9,10) 156.0046 -DE/DX = 0.0 ! ! D44 D(1,7,9,11) 36.6066 -DE/DX = 0.0 ! ! D45 D(1,7,9,16) -69.8324 -DE/DX = 0.0 ! ! D46 D(5,7,9,10) -91.1176 -DE/DX = 0.0 ! ! D47 D(5,7,9,11) 149.4844 -DE/DX = 0.0 ! ! D48 D(5,7,9,16) 43.0454 -DE/DX = 0.0 ! ! D49 D(8,7,9,10) 34.4316 -DE/DX = 0.0 ! ! D50 D(8,7,9,11) -84.9663 -DE/DX = 0.0 ! ! D51 D(8,7,9,16) 168.5947 -DE/DX = 0.0 ! ! D52 D(7,9,11,12) -60.6196 -DE/DX = 0.0 ! ! D53 D(10,9,11,12) 176.8707 -DE/DX = 0.0 ! ! D54 D(16,9,11,12) 49.4215 -DE/DX = 0.0 ! ! D55 D(7,9,16,14) 73.0219 -DE/DX = 0.0 ! ! D56 D(7,9,16,17) -100.6065 -DE/DX = 0.0 ! ! D57 D(10,9,16,14) -154.3514 -DE/DX = 0.0 ! ! D58 D(10,9,16,17) 32.0203 -DE/DX = 0.0 ! ! D59 D(11,9,16,14) -31.6237 -DE/DX = 0.0 ! ! D60 D(11,9,16,17) 154.748 -DE/DX = 0.0 ! ! D61 D(9,11,12,1) 60.4457 -DE/DX = 0.0 ! ! D62 D(9,11,12,13) -176.9851 -DE/DX = 0.0 ! ! D63 D(9,11,12,14) -49.5079 -DE/DX = 0.0 ! ! D64 D(1,12,14,15) 101.045 -DE/DX = 0.0 ! ! D65 D(1,12,14,16) -72.7806 -DE/DX = 0.0 ! ! D66 D(11,12,14,15) -154.2565 -DE/DX = 0.0 ! ! D67 D(11,12,14,16) 31.9179 -DE/DX = 0.0 ! ! D68 D(13,12,14,15) -31.5507 -DE/DX = 0.0 ! ! D69 D(13,12,14,16) 154.6238 -DE/DX = 0.0 ! ! D70 D(12,14,16,9) -0.1675 -DE/DX = 0.0 ! ! D71 D(12,14,16,17) 173.244 -DE/DX = 0.0 ! ! D72 D(15,14,16,9) -173.786 -DE/DX = 0.0 ! ! D73 D(15,14,16,17) -0.3744 -DE/DX = 0.0 ! ! D74 D(4,18,19,20) 179.7648 -DE/DX = 0.0 ! ! D75 D(4,18,19,28) -0.8651 -DE/DX = 0.0 ! ! D76 D(23,18,19,20) 0.2425 -DE/DX = 0.0 ! ! D77 D(23,18,19,28) 179.6125 -DE/DX = 0.0 ! ! D78 D(4,18,23,22) -179.3325 -DE/DX = 0.0 ! ! D79 D(4,18,23,24) 0.1582 -DE/DX = 0.0 ! ! D80 D(19,18,23,22) 0.19 -DE/DX = 0.0 ! ! D81 D(19,18,23,24) 179.6807 -DE/DX = 0.0 ! ! D82 D(18,19,20,21) -0.4441 -DE/DX = 0.0 ! ! D83 D(18,19,20,27) 179.6957 -DE/DX = 0.0 ! ! D84 D(28,19,20,21) -179.8073 -DE/DX = 0.0 ! ! D85 D(28,19,20,27) 0.3325 -DE/DX = 0.0 ! ! D86 D(19,20,21,22) 0.2139 -DE/DX = 0.0 ! ! D87 D(19,20,21,26) -179.8185 -DE/DX = 0.0 ! ! D88 D(27,20,21,22) -179.9267 -DE/DX = 0.0 ! ! D89 D(27,20,21,26) 0.0409 -DE/DX = 0.0 ! ! D90 D(20,21,22,23) 0.2253 -DE/DX = 0.0 ! ! D91 D(20,21,22,25) -179.9605 -DE/DX = 0.0 ! ! D92 D(26,21,22,23) -179.7423 -DE/DX = 0.0 ! ! D93 D(26,21,22,25) 0.0719 -DE/DX = 0.0 ! ! D94 D(21,22,23,18) -0.4239 -DE/DX = 0.0 ! ! D95 D(21,22,23,24) -179.9086 -DE/DX = 0.0 ! ! D96 D(25,22,23,18) 179.7608 -DE/DX = 0.0 ! ! D97 D(25,22,23,24) 0.2761 -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 0.192425D+00 0.489094D+00 0.163144D+01 x -0.587589D-01 -0.149350D+00 -0.498179D+00 y 0.124125D+00 0.315493D+00 0.105237D+01 z 0.134788D+00 0.342596D+00 0.114278D+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 0.163256D+03 0.241921D+02 0.269173D+02 aniso 0.643847D+02 0.954082D+01 0.106156D+02 xx 0.159190D+03 0.235895D+02 0.262468D+02 yx 0.157469D+02 0.233346D+01 0.259632D+01 yy 0.134438D+03 0.199217D+02 0.221659D+02 zx -0.128195D+02 -0.189965D+01 -0.211365D+01 zy -0.230048D+01 -0.340896D+00 -0.379298D+00 zz 0.196141D+03 0.290650D+02 0.323392D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01189816 0.00391281 -0.09466298 6 0.85494466 -1.88868082 1.85493025 8 3.00667725 -2.57354717 2.26105799 7 -1.28110348 -2.70817339 3.20177952 6 -3.53191809 -1.56959429 2.37182759 8 -5.60593046 -1.94841522 3.27652610 6 -2.87733210 0.21703862 0.24880786 1 -3.97319324 -0.21501496 -1.44109556 6 -3.16176399 3.08243111 0.95789616 1 -4.99787858 3.91332489 0.56456156 8 -1.23456680 4.15525480 -0.63491280 6 0.84453436 2.78912246 0.46450904 1 2.63077942 3.35197879 -0.37761403 6 0.45944607 3.23109626 3.26353372 1 1.91780153 3.19051013 4.69775619 6 -2.05374460 3.41019789 3.57411061 1 -3.11344353 3.53847011 5.31935730 6 -1.16124138 -4.35733605 5.31904931 6 0.55925467 -3.86078258 7.25561398 6 0.66170840 -5.47823634 9.33154786 6 -0.95198083 -7.56056794 9.47723077 6 -2.67065776 -8.03120627 7.53192084 6 -2.77815071 -6.43624918 5.43841084 1 -4.10709419 -6.78119690 3.91775969 1 -3.92930740 -9.64672255 7.63795466 1 -0.86960635 -8.81198772 11.09974627 1 2.00222761 -5.10664683 10.83842137 1 1.80739750 -2.24169037 7.12041528 1 0.58189422 -0.56570482 -1.98297049 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.192425D+00 0.489094D+00 0.163144D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.192425D+00 0.489094D+00 0.163144D+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 0.163256D+03 0.241921D+02 0.269173D+02 aniso 0.643847D+02 0.954082D+01 0.106156D+02 xx 0.158189D+03 0.234411D+02 0.260818D+02 yx 0.901261D+01 0.133553D+01 0.148598D+01 yy 0.167357D+03 0.247998D+02 0.275935D+02 zx 0.716620D+01 0.106192D+01 0.118155D+01 zy -0.350356D+02 -0.519175D+01 -0.577660D+01 zz 0.164223D+03 0.243353D+02 0.270767D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-23\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 product (MP2)\\0,1\C,0.0095854428 ,-0.0314785013,-0.0383472404\C,0.0120996513,-0.0693030617,1.4704212714 \O,0.9807031363,-0.0725104692,2.2024382647\N,-1.3241358492,-0.06803516 8,1.9042304993\C,-2.2459990346,-0.0342285828,0.8442285165\O,-3.4527475 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GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 15 days 8 hours 27 minutes 51.1 seconds. Elapsed time: 0 days 23 hours 30 minutes 44.4 seconds. File lengths (MBytes): RWF= 430984 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 12 08:31:19 2024. -----Kestrel cluster job statistics----- Time info: real 1548m12.952s user 23892m17.942s sys 375m56.732s Disk space usage: 68K /scratch/306969.kestrel.chem.wisc.edu