Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/128791/Gau-186246.inp" -scrdir="/scratch/webmo-1704971/128791/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 186247. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Apr-2024 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectivity FRE Q ---------------------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------ C14H11O3N endo transition state (B3LYP/6-31G(d)) ------------------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 N 1 B2 2 A1 C 3 B3 1 A2 2 D1 0 O 4 B4 3 A3 1 D2 0 C 4 B5 5 A4 3 D3 0 H 6 B6 4 A5 5 D4 0 C 1 B7 2 A6 3 D5 0 H 8 B8 1 A7 2 D6 0 C 3 B9 1 A8 2 D7 0 C 10 B10 3 A9 1 D8 0 C 11 B11 10 A10 3 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 3 A13 1 D12 0 H 15 B15 10 A14 3 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 11 A17 10 D16 0 H 11 B19 10 A18 3 D17 0 C 1 B20 2 A19 3 D18 0 H 21 B21 1 A20 2 D19 0 C 21 B22 22 A21 1 D20 0 H 23 B23 21 A22 22 D21 0 O 23 B24 21 A23 22 D22 0 C 25 B25 23 A24 21 D23 0 C 21 B26 22 A25 23 D24 0 H 27 B27 21 A26 22 D25 0 H 26 B28 27 A27 21 D26 0 Variables: B1 1.21506 B2 1.41745 B3 1.4204 B4 1.21434 B5 1.48921 B6 1.08304 B7 1.49088 B8 1.08328 B9 1.42652 B10 1.40086 B11 1.39445 B12 1.39526 B13 1.39568 B14 1.40113 B15 1.08268 B16 1.08668 B17 1.0865 B18 1.08664 B19 1.08192 B20 2.98465 B21 1.0816 B22 1.42393 B23 1.08188 B24 1.37404 B25 1.3721 B26 1.37558 B27 1.08156 B28 1.08181 A1 125.65639 A2 110.39609 A3 125.35232 A4 128.05417 A5 118.26411 A6 127.71139 A7 118.11027 A8 125.03584 A9 120.24888 A10 119.6457 A11 120.66124 A12 119.44094 A13 119.82996 A14 119.88807 A15 119.28245 A16 120.29054 A17 119.18487 A18 119.86184 A19 107.92669 A20 88.89575 A21 125.40685 A22 127.86765 A23 108.26028 A24 103.27592 A25 128.16916 A26 128.14757 A27 128.08944 D1 174.41178 D2 -174.27597 D3 179.41327 D4 27.89389 D5 -179.17309 D6 -28.54131 D7 -3.67154 D8 36.10807 D9 -179.56576 D10 -0.70631 D11 0.25309 D12 -143.96629 D13 -1.02638 D14 179.5795 D15 -179.61538 D16 179.65643 D17 -0.55532 D18 -104.76489 D19 33.21171 D20 68.52187 D21 24.92023 D22 170.51203 D23 28.21194 D24 -169.79232 D25 -0.37707 D26 164.00739 Add virtual bond connecting atoms C23 and C8 Dist= 3.99D+00. Add virtual bond connecting atoms C26 and C6 Dist= 4.03D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2151 estimate D2E/DX2 ! ! R2 R(1,3) 1.4175 estimate D2E/DX2 ! ! R3 R(1,8) 1.4909 estimate D2E/DX2 ! ! R4 R(3,4) 1.4204 estimate D2E/DX2 ! ! R5 R(3,10) 1.4265 estimate D2E/DX2 ! ! R6 R(4,5) 1.2143 estimate D2E/DX2 ! ! R7 R(4,6) 1.4892 estimate D2E/DX2 ! ! R8 R(6,7) 1.083 estimate D2E/DX2 ! ! R9 R(6,8) 1.4095 estimate D2E/DX2 ! ! R10 R(6,26) 2.1335 estimate D2E/DX2 ! ! R11 R(8,9) 1.0833 estimate D2E/DX2 ! ! R12 R(8,23) 2.1131 estimate D2E/DX2 ! ! R13 R(10,11) 1.4009 estimate D2E/DX2 ! ! R14 R(10,15) 1.4011 estimate D2E/DX2 ! ! R15 R(11,12) 1.3945 estimate D2E/DX2 ! ! R16 R(11,20) 1.0819 estimate D2E/DX2 ! ! R17 R(12,13) 1.3953 estimate D2E/DX2 ! ! R18 R(12,19) 1.0866 estimate D2E/DX2 ! ! R19 R(13,14) 1.3957 estimate D2E/DX2 ! ! R20 R(13,18) 1.0865 estimate D2E/DX2 ! ! R21 R(14,15) 1.3937 estimate D2E/DX2 ! ! R22 R(14,17) 1.0867 estimate D2E/DX2 ! ! R23 R(15,16) 1.0827 estimate D2E/DX2 ! ! R24 R(21,22) 1.0816 estimate D2E/DX2 ! ! R25 R(21,23) 1.4239 estimate D2E/DX2 ! ! R26 R(21,27) 1.3756 estimate D2E/DX2 ! ! R27 R(23,24) 1.0819 estimate D2E/DX2 ! ! R28 R(23,25) 1.374 estimate D2E/DX2 ! ! R29 R(25,26) 1.3721 estimate D2E/DX2 ! ! R30 R(26,27) 1.423 estimate D2E/DX2 ! ! R31 R(26,29) 1.0818 estimate D2E/DX2 ! ! R32 R(27,28) 1.0816 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.6564 estimate D2E/DX2 ! ! A2 A(2,1,8) 127.7114 estimate D2E/DX2 ! ! A3 A(3,1,8) 106.6282 estimate D2E/DX2 ! ! A4 A(1,3,4) 110.3961 estimate D2E/DX2 ! ! A5 A(1,3,10) 125.0358 estimate D2E/DX2 ! ! A6 A(4,3,10) 124.5382 estimate D2E/DX2 ! ! A7 A(3,4,5) 125.3523 estimate D2E/DX2 ! ! A8 A(3,4,6) 106.5915 estimate D2E/DX2 ! ! A9 A(5,4,6) 128.0542 estimate D2E/DX2 ! ! A10 A(4,6,7) 118.2641 estimate D2E/DX2 ! ! A11 A(4,6,8) 108.027 estimate D2E/DX2 ! ! A12 A(4,6,26) 106.8924 estimate D2E/DX2 ! ! A13 A(7,6,8) 124.8243 estimate D2E/DX2 ! ! A14 A(7,6,26) 94.2072 estimate D2E/DX2 ! ! A15 A(8,6,26) 99.7395 estimate D2E/DX2 ! ! A16 A(1,8,6) 107.9667 estimate D2E/DX2 ! ! A17 A(1,8,9) 118.1103 estimate D2E/DX2 ! ! A18 A(1,8,23) 106.6591 estimate D2E/DX2 ! ! A19 A(6,8,9) 124.6618 estimate D2E/DX2 ! ! A20 A(6,8,23) 100.434 estimate D2E/DX2 ! ! A21 A(9,8,23) 94.362 estimate D2E/DX2 ! ! A22 A(3,10,11) 120.2489 estimate D2E/DX2 ! ! A23 A(3,10,15) 119.83 estimate D2E/DX2 ! ! A24 A(11,10,15) 119.9211 estimate D2E/DX2 ! ! A25 A(10,11,12) 119.6457 estimate D2E/DX2 ! ! A26 A(10,11,20) 119.8618 estimate D2E/DX2 ! ! A27 A(12,11,20) 120.485 estimate D2E/DX2 ! ! A28 A(11,12,13) 120.6612 estimate D2E/DX2 ! ! A29 A(11,12,19) 119.1849 estimate D2E/DX2 ! ! A30 A(13,12,19) 120.1529 estimate D2E/DX2 ! ! A31 A(12,13,14) 119.4409 estimate D2E/DX2 ! ! A32 A(12,13,18) 120.2905 estimate D2E/DX2 ! ! A33 A(14,13,18) 120.2684 estimate D2E/DX2 ! ! A34 A(13,14,15) 120.5302 estimate D2E/DX2 ! ! A35 A(13,14,17) 120.1871 estimate D2E/DX2 ! ! A36 A(15,14,17) 119.2825 estimate D2E/DX2 ! ! A37 A(10,15,14) 119.7957 estimate D2E/DX2 ! ! A38 A(10,15,16) 119.8881 estimate D2E/DX2 ! ! A39 A(14,15,16) 120.3046 estimate D2E/DX2 ! ! A40 A(22,21,23) 125.4068 estimate D2E/DX2 ! ! A41 A(22,21,27) 128.1692 estimate D2E/DX2 ! ! A42 A(23,21,27) 105.8191 estimate D2E/DX2 ! ! A43 A(8,23,21) 101.1315 estimate D2E/DX2 ! ! A44 A(8,23,24) 105.8055 estimate D2E/DX2 ! ! A45 A(8,23,25) 90.3519 estimate D2E/DX2 ! ! A46 A(21,23,24) 127.8677 estimate D2E/DX2 ! ! A47 A(21,23,25) 108.2603 estimate D2E/DX2 ! ! A48 A(24,23,25) 115.2248 estimate D2E/DX2 ! ! A49 A(23,25,26) 103.2759 estimate D2E/DX2 ! ! A50 A(6,26,25) 89.9207 estimate D2E/DX2 ! ! A51 A(6,26,27) 100.8199 estimate D2E/DX2 ! ! A52 A(6,26,29) 105.787 estimate D2E/DX2 ! ! A53 A(25,26,27) 108.3403 estimate D2E/DX2 ! ! A54 A(25,26,29) 115.3213 estimate D2E/DX2 ! ! A55 A(27,26,29) 128.0894 estimate D2E/DX2 ! ! A56 A(21,27,26) 105.886 estimate D2E/DX2 ! ! A57 A(21,27,28) 128.1476 estimate D2E/DX2 ! ! A58 A(26,27,28) 125.4271 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 174.4118 estimate D2E/DX2 ! ! D2 D(2,1,3,10) -3.6715 estimate D2E/DX2 ! ! D3 D(8,1,3,4) -6.2709 estimate D2E/DX2 ! ! D4 D(8,1,3,10) 175.6457 estimate D2E/DX2 ! ! D5 D(2,1,8,6) -176.8692 estimate D2E/DX2 ! ! D6 D(2,1,8,9) -28.5413 estimate D2E/DX2 ! ! D7 D(2,1,8,23) 75.9275 estimate D2E/DX2 ! ! D8 D(3,1,8,6) 3.832 estimate D2E/DX2 ! ! D9 D(3,1,8,9) 152.1599 estimate D2E/DX2 ! ! D10 D(3,1,8,23) -103.3713 estimate D2E/DX2 ! ! D11 D(1,3,4,5) -174.276 estimate D2E/DX2 ! ! D12 D(1,3,4,6) 6.2061 estimate D2E/DX2 ! ! D13 D(10,3,4,5) 3.8189 estimate D2E/DX2 ! ! D14 D(10,3,4,6) -175.699 estimate D2E/DX2 ! ! D15 D(1,3,10,11) 36.1081 estimate D2E/DX2 ! ! D16 D(1,3,10,15) -143.9663 estimate D2E/DX2 ! ! D17 D(4,3,10,11) -141.7109 estimate D2E/DX2 ! ! D18 D(4,3,10,15) 38.2147 estimate D2E/DX2 ! ! D19 D(3,4,6,7) -152.6054 estimate D2E/DX2 ! ! D20 D(3,4,6,8) -3.6459 estimate D2E/DX2 ! ! D21 D(3,4,6,26) 102.8981 estimate D2E/DX2 ! ! D22 D(5,4,6,7) 27.8939 estimate D2E/DX2 ! ! D23 D(5,4,6,8) 176.8534 estimate D2E/DX2 ! ! D24 D(5,4,6,26) -76.6025 estimate D2E/DX2 ! ! D25 D(4,6,8,1) -0.1084 estimate D2E/DX2 ! ! D26 D(4,6,8,9) -145.8413 estimate D2E/DX2 ! ! D27 D(4,6,8,23) 111.3703 estimate D2E/DX2 ! ! D28 D(7,6,8,1) 146.3014 estimate D2E/DX2 ! ! D29 D(7,6,8,9) 0.5685 estimate D2E/DX2 ! ! D30 D(7,6,8,23) -102.2199 estimate D2E/DX2 ! ! D31 D(26,6,8,1) -111.5717 estimate D2E/DX2 ! ! D32 D(26,6,8,9) 102.6955 estimate D2E/DX2 ! ! D33 D(26,6,8,23) -0.0929 estimate D2E/DX2 ! ! D34 D(4,6,26,25) -149.4551 estimate D2E/DX2 ! ! D35 D(4,6,26,27) -40.7867 estimate D2E/DX2 ! ! D36 D(4,6,26,29) 94.1812 estimate D2E/DX2 ! ! D37 D(7,6,26,25) 89.3087 estimate D2E/DX2 ! ! D38 D(7,6,26,27) -162.0229 estimate D2E/DX2 ! ! D39 D(7,6,26,29) -27.055 estimate D2E/DX2 ! ! D40 D(8,6,26,25) -37.1045 estimate D2E/DX2 ! ! D41 D(8,6,26,27) 71.5639 estimate D2E/DX2 ! ! D42 D(8,6,26,29) -153.4682 estimate D2E/DX2 ! ! D43 D(1,8,23,21) 41.03 estimate D2E/DX2 ! ! D44 D(1,8,23,24) -93.8716 estimate D2E/DX2 ! ! D45 D(1,8,23,25) 149.7266 estimate D2E/DX2 ! ! D46 D(6,8,23,21) -71.4584 estimate D2E/DX2 ! ! D47 D(6,8,23,24) 153.6401 estimate D2E/DX2 ! ! D48 D(6,8,23,25) 37.2382 estimate D2E/DX2 ! ! D49 D(9,8,23,21) 162.0988 estimate D2E/DX2 ! ! D50 D(9,8,23,24) 27.1972 estimate D2E/DX2 ! ! D51 D(9,8,23,25) -89.2046 estimate D2E/DX2 ! ! D52 D(3,10,11,12) -179.5658 estimate D2E/DX2 ! ! D53 D(3,10,11,20) -0.5553 estimate D2E/DX2 ! ! D54 D(15,10,11,12) 0.5087 estimate D2E/DX2 ! ! D55 D(15,10,11,20) 179.5191 estimate D2E/DX2 ! ! D56 D(3,10,15,14) -179.7896 estimate D2E/DX2 ! ! D57 D(3,10,15,16) -1.0264 estimate D2E/DX2 ! ! D58 D(11,10,15,14) 0.1362 estimate D2E/DX2 ! ! D59 D(11,10,15,16) 178.8995 estimate D2E/DX2 ! ! D60 D(10,11,12,13) -0.7063 estimate D2E/DX2 ! ! D61 D(10,11,12,19) 179.6564 estimate D2E/DX2 ! ! D62 D(20,11,12,13) -179.7105 estimate D2E/DX2 ! ! D63 D(20,11,12,19) 0.6523 estimate D2E/DX2 ! ! D64 D(11,12,13,14) 0.2531 estimate D2E/DX2 ! ! D65 D(11,12,13,18) -179.6154 estimate D2E/DX2 ! ! D66 D(19,12,13,14) 179.8868 estimate D2E/DX2 ! ! D67 D(19,12,13,18) 0.0184 estimate D2E/DX2 ! ! D68 D(12,13,14,15) 0.4019 estimate D2E/DX2 ! ! D69 D(12,13,14,17) -179.7742 estimate D2E/DX2 ! ! D70 D(18,13,14,15) -179.7296 estimate D2E/DX2 ! ! D71 D(18,13,14,17) 0.0943 estimate D2E/DX2 ! ! D72 D(13,14,15,10) -0.595 estimate D2E/DX2 ! ! D73 D(13,14,15,16) -179.353 estimate D2E/DX2 ! ! D74 D(17,14,15,10) 179.5795 estimate D2E/DX2 ! ! D75 D(17,14,15,16) 0.8215 estimate D2E/DX2 ! ! D76 D(22,21,23,8) -95.387 estimate D2E/DX2 ! ! D77 D(22,21,23,24) 24.9202 estimate D2E/DX2 ! ! D78 D(22,21,23,25) 170.512 estimate D2E/DX2 ! ! D79 D(27,21,23,8) 76.2867 estimate D2E/DX2 ! ! D80 D(27,21,23,24) -163.4061 estimate D2E/DX2 ! ! D81 D(27,21,23,25) -17.8143 estimate D2E/DX2 ! ! D82 D(22,21,27,26) 171.4706 estimate D2E/DX2 ! ! D83 D(22,21,27,28) -0.3771 estimate D2E/DX2 ! ! D84 D(23,21,27,26) 0.1049 estimate D2E/DX2 ! ! D85 D(23,21,27,28) -171.7427 estimate D2E/DX2 ! ! D86 D(8,23,25,26) -73.6369 estimate D2E/DX2 ! ! D87 D(21,23,25,26) 28.2119 estimate D2E/DX2 ! ! D88 D(24,23,25,26) 178.6662 estimate D2E/DX2 ! ! D89 D(23,25,26,6) 73.2211 estimate D2E/DX2 ! ! D90 D(23,25,26,27) -28.1586 estimate D2E/DX2 ! ! D91 D(23,25,26,29) -179.3019 estimate D2E/DX2 ! ! D92 D(6,26,27,21) -75.8781 estimate D2E/DX2 ! ! D93 D(6,26,27,28) 96.2559 estimate D2E/DX2 ! ! D94 D(25,26,27,21) 17.6692 estimate D2E/DX2 ! ! D95 D(25,26,27,28) -170.1969 estimate D2E/DX2 ! ! D96 D(29,26,27,21) 164.0074 estimate D2E/DX2 ! ! D97 D(29,26,27,28) -23.8587 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 174 maximum allowed number of steps= 174. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.215057 3 7 0 1.151720 0.000000 -0.826266 4 6 0 0.781551 -0.129645 -2.191443 5 8 0 1.553838 -0.258643 -3.119641 6 6 0 -0.705473 -0.063053 -2.237000 7 1 0 -1.216873 -0.567941 -3.047270 8 6 0 -1.179315 0.017021 -0.911948 9 1 0 -2.103033 -0.426226 -0.560121 10 6 0 2.496613 0.074797 -0.356545 11 6 0 2.864614 -0.563936 0.834674 12 6 0 4.180702 -0.475035 1.286899 13 6 0 5.137573 0.231273 0.557334 14 6 0 4.767407 0.857696 -0.633670 15 6 0 3.452675 0.788762 -1.090961 16 1 0 3.171835 1.267241 -2.020681 17 1 0 5.503635 1.407918 -1.213404 18 1 0 6.162757 0.291432 0.912115 19 1 0 4.456648 -0.968686 2.214777 20 1 0 2.123855 -1.108447 1.405050 21 6 0 -0.723718 2.745976 -0.918674 22 1 0 -0.216875 3.147042 -0.051427 23 6 0 -1.931236 1.991777 -0.893085 24 1 0 -2.706448 2.004719 -0.138540 25 8 0 -2.374294 1.844450 -2.185357 26 6 0 -1.217802 1.891331 -2.922233 27 6 0 -0.267793 2.680005 -2.214821 28 1 0 0.679972 3.022097 -2.607859 29 1 0 -1.347327 1.803360 -3.992656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215057 0.000000 3 N 1.417453 2.343813 0.000000 4 C 2.330247 3.497409 1.420402 0.000000 5 O 3.494777 4.612040 2.342683 1.214339 0.000000 6 C 2.346452 3.523970 2.333090 1.489212 2.433475 7 H 3.330044 4.468866 3.296308 2.217711 2.788861 8 C 1.490880 2.432123 2.332671 2.345979 3.524206 9 H 2.217691 2.784901 3.293314 3.327161 4.466759 10 C 2.523053 2.951034 1.426524 2.519938 2.938487 11 C 3.036563 2.944270 2.451684 3.699344 4.177074 12 C 4.400005 4.208217 3.723690 4.875694 5.134670 13 C 5.172887 5.184664 4.225501 5.163425 5.157840 14 C 4.885218 5.184747 3.721012 4.391873 4.213465 15 C 3.705847 4.226207 2.446754 3.031407 2.969542 16 H 3.968575 4.704938 2.667095 2.773789 2.480715 17 H 5.809008 6.178159 4.590346 5.061495 4.691701 18 H 6.236703 6.177077 5.312005 6.226295 6.148152 19 H 5.070039 4.668994 4.594436 5.798715 6.114448 20 H 2.777333 2.403229 2.674410 3.961640 4.638956 21 C 2.984646 3.552036 3.326588 3.486398 4.365691 22 H 3.154925 3.399248 3.518138 4.038960 4.914067 23 C 2.914524 3.484410 3.671002 3.680405 4.708257 24 H 3.370898 3.629874 4.401968 4.575594 5.670962 25 O 3.716860 4.538952 4.204984 3.722425 4.552594 26 C 3.687767 4.709283 3.685762 2.935270 3.513310 27 C 3.487058 4.360987 3.335495 2.999300 3.573890 28 H 4.049242 4.920378 3.539730 3.180754 3.433485 29 H 4.583525 5.673418 4.418525 3.393081 3.664802 6 7 8 9 10 6 C 0.000000 7 H 1.083041 0.000000 8 C 1.409504 2.214315 0.000000 9 H 2.212915 2.644102 1.083284 0.000000 10 C 3.715975 4.630669 3.718099 4.631329 0.000000 11 C 4.736200 5.632765 4.443148 5.161582 1.400859 12 C 6.038403 6.922967 5.814365 6.549748 2.416481 13 C 6.483526 7.349210 6.489050 7.355772 2.798987 14 C 5.776752 6.608292 6.012294 6.989765 2.417899 15 C 4.396497 5.241418 4.699251 5.711731 1.401131 16 H 4.104874 4.866470 4.660992 5.729337 2.155736 17 H 6.462548 7.241016 6.832810 7.851895 3.399058 18 H 7.564071 8.418681 7.570240 8.426494 3.885491 19 H 6.876480 7.748456 6.520131 7.143090 3.397394 20 H 4.728898 5.592474 4.188806 4.711041 2.154583 21 C 3.103057 3.969404 2.766732 3.477633 4.221578 22 H 3.914099 4.876081 3.385825 4.072419 4.110329 23 C 2.744254 3.420962 2.113149 2.446858 4.854744 24 H 3.561336 4.159101 2.623211 2.539947 5.553735 25 O 2.534995 2.811075 2.527655 2.805520 5.495631 26 C 2.133458 2.462449 2.748775 3.425533 4.866152 27 C 2.777845 3.484663 3.101586 3.969233 4.228740 28 H 3.402227 4.084051 3.919635 4.881524 4.129791 29 H 2.641553 2.556138 3.565108 4.162264 5.566427 11 12 13 14 15 11 C 0.000000 12 C 1.394453 0.000000 13 C 2.423967 1.395255 0.000000 14 C 2.792435 2.410183 1.395678 0.000000 15 C 2.425629 2.789521 2.422097 1.393696 0.000000 16 H 3.405972 3.872135 3.403456 2.153457 1.082678 17 H 3.879080 3.398114 2.157315 1.086677 2.145876 18 H 3.408137 2.157887 1.086504 2.158033 3.406494 19 H 2.145479 1.086644 2.156543 3.397925 3.876144 20 H 1.081917 2.155410 3.405285 3.874334 3.405177 21 C 5.187087 6.268397 6.546531 5.813716 4.615477 22 H 4.904294 5.852285 6.127186 5.515721 4.484162 23 C 5.702367 6.942138 7.427728 6.798916 5.520226 24 H 6.211430 7.457473 8.072052 7.577555 6.349838 25 O 6.508999 7.772036 8.157992 7.374640 6.022104 26 C 6.067026 7.242951 7.433301 6.490659 5.136396 27 C 5.443762 6.481160 6.549741 5.583376 4.322237 28 H 5.429854 6.297156 6.138187 5.028835 3.869966 29 H 6.829909 7.976459 8.076373 7.040387 5.699935 16 17 18 19 20 16 H 0.000000 17 H 2.471594 0.000000 18 H 4.301059 2.489742 0.000000 19 H 4.958752 4.300797 2.489103 0.000000 20 H 4.298579 4.960977 4.302949 2.473280 0.000000 21 C 4.310037 6.376299 7.536585 7.103057 5.325874 22 H 4.346835 6.090893 7.055680 6.626968 5.070456 23 C 5.276150 7.464637 8.465379 7.695986 5.597908 24 H 6.216152 8.301624 9.094066 8.104886 5.950319 25 O 5.578516 7.949655 9.213438 8.598644 6.468691 26 C 4.524511 6.952086 8.469626 8.171166 6.236242 27 C 3.723524 5.994198 7.538898 7.433345 5.759845 28 H 3.103817 5.274258 7.064536 7.310776 5.937139 29 H 4.959731 7.403803 9.096377 8.938825 7.047194 21 22 23 24 25 21 C 0.000000 22 H 1.081601 0.000000 23 C 1.423928 2.232053 0.000000 24 H 2.255945 2.740523 1.081878 0.000000 25 O 2.267518 3.302251 1.374035 2.079777 0.000000 26 C 2.233559 3.289406 2.153258 3.158777 1.372100 27 C 1.375579 2.213818 2.233313 3.273224 2.266356 28 H 2.213580 2.712064 3.289440 4.312822 3.300592 29 H 3.275176 4.314706 3.159713 4.091694 2.079105 26 27 28 29 26 C 0.000000 27 C 1.423010 0.000000 28 H 2.231370 1.081556 0.000000 29 H 1.081813 2.257121 2.740972 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393438 1.383173 -0.417473 2 8 0 -0.027426 2.447207 -0.008733 3 7 0 -0.363916 0.192945 -0.555116 4 6 0 0.412846 -0.818518 -1.180515 5 8 0 0.003250 -1.910392 -1.519132 6 6 0 1.792171 -0.273378 -1.314815 7 1 0 2.413516 -0.643139 -2.121156 8 6 0 1.782004 1.057946 -0.852025 9 1 0 2.389400 1.856720 -1.260112 10 6 0 -1.727023 0.039709 -0.163415 11 6 0 -2.628272 1.101493 -0.314315 12 6 0 -3.955792 0.940903 0.081162 13 6 0 -4.398468 -0.271173 0.611866 14 6 0 -3.498323 -1.328659 0.751080 15 6 0 -2.165425 -1.178298 0.372710 16 1 0 -1.472667 -2.004319 0.472549 17 1 0 -3.830903 -2.279136 1.159553 18 1 0 -5.435637 -0.391677 0.912284 19 1 0 -4.647164 1.771278 -0.034062 20 1 0 -2.286957 2.044111 -0.721155 21 6 0 2.034626 0.150819 1.749534 22 1 0 1.372447 0.599586 2.477537 23 6 0 2.936611 0.860553 0.906758 24 1 0 3.380806 1.832020 1.078228 25 8 0 3.749868 -0.052889 0.280492 26 6 0 2.968619 -1.179083 0.217279 27 6 0 2.054442 -1.151637 1.307455 28 1 0 1.414952 -1.969679 1.610149 29 1 0 3.435370 -2.040876 -0.240734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9530860 0.3038703 0.2792298 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.5763146821 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -820.469155665 A.U. after 14 cycles NFock= 14 Conv=0.79D-08 -V/T= 2.0093 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22100 -19.13624 -19.13551 -14.38488 -10.30365 Alpha occ. eigenvalues -- -10.30300 -10.27991 -10.27948 -10.23195 -10.21674 Alpha occ. eigenvalues -- -10.21597 -10.21288 -10.21196 -10.18885 -10.18828 Alpha occ. eigenvalues -- -10.18790 -10.18675 -10.18636 -1.12627 -1.06094 Alpha occ. eigenvalues -- -1.04221 -0.95447 -0.85615 -0.83019 -0.80706 Alpha occ. eigenvalues -- -0.76584 -0.74393 -0.73369 -0.67055 -0.63115 Alpha occ. eigenvalues -- -0.61737 -0.61038 -0.60021 -0.58025 -0.56398 Alpha occ. eigenvalues -- -0.55885 -0.50476 -0.49772 -0.48372 -0.46629 Alpha occ. eigenvalues -- -0.46523 -0.45618 -0.44620 -0.43271 -0.43036 Alpha occ. eigenvalues -- -0.42400 -0.42299 -0.42287 -0.41264 -0.41116 Alpha occ. eigenvalues -- -0.39034 -0.38860 -0.36500 -0.36042 -0.34679 Alpha occ. eigenvalues -- -0.30607 -0.29690 -0.27993 -0.27753 -0.26233 Alpha occ. eigenvalues -- -0.25411 -0.24623 -0.22805 Alpha virt. eigenvalues -- -0.05666 -0.02394 0.00065 0.00425 0.00661 Alpha virt. eigenvalues -- 0.07489 0.08726 0.09389 0.11717 0.11903 Alpha virt. eigenvalues -- 0.13018 0.13241 0.13942 0.15382 0.16168 Alpha virt. eigenvalues -- 0.17015 0.17413 0.18159 0.19052 0.19208 Alpha virt. eigenvalues -- 0.20058 0.20720 0.22985 0.23507 0.25737 Alpha virt. eigenvalues -- 0.26300 0.30446 0.30857 0.31426 0.33351 Alpha virt. eigenvalues -- 0.33971 0.35880 0.36514 0.38859 0.40814 Alpha virt. eigenvalues -- 0.43833 0.44304 0.47362 0.49511 0.50308 Alpha virt. eigenvalues -- 0.51804 0.52848 0.52948 0.54084 0.54839 Alpha virt. eigenvalues -- 0.55505 0.56172 0.56496 0.57216 0.58144 Alpha virt. eigenvalues -- 0.59627 0.59664 0.60630 0.60727 0.61419 Alpha virt. eigenvalues -- 0.61850 0.61958 0.62350 0.64273 0.65934 Alpha virt. eigenvalues -- 0.66652 0.67365 0.68312 0.69798 0.70882 Alpha virt. eigenvalues -- 0.72117 0.73796 0.76636 0.76727 0.77427 Alpha virt. eigenvalues -- 0.79774 0.80194 0.81190 0.82669 0.83135 Alpha virt. eigenvalues -- 0.84360 0.84722 0.85091 0.86681 0.87388 Alpha virt. eigenvalues -- 0.88399 0.89084 0.90007 0.91450 0.91707 Alpha virt. eigenvalues -- 0.92858 0.93807 0.95787 0.96389 0.96952 Alpha virt. eigenvalues -- 0.99319 1.01231 1.02956 1.04023 1.05814 Alpha virt. eigenvalues -- 1.06665 1.08417 1.08585 1.10256 1.11299 Alpha virt. eigenvalues -- 1.12523 1.15751 1.16236 1.17445 1.19083 Alpha virt. eigenvalues -- 1.20116 1.22717 1.26130 1.27712 1.28442 Alpha virt. eigenvalues -- 1.30212 1.35966 1.37002 1.39884 1.40417 Alpha virt. eigenvalues -- 1.41401 1.42286 1.43517 1.45661 1.46266 Alpha virt. eigenvalues -- 1.47856 1.48436 1.49480 1.51261 1.51483 Alpha virt. eigenvalues -- 1.52400 1.54721 1.57392 1.59068 1.62246 Alpha virt. eigenvalues -- 1.66147 1.66878 1.67802 1.74434 1.74990 Alpha virt. eigenvalues -- 1.75623 1.79234 1.80016 1.80814 1.81803 Alpha virt. eigenvalues -- 1.82253 1.86674 1.87542 1.88822 1.89760 Alpha virt. eigenvalues -- 1.90675 1.92450 1.94001 1.94837 1.97549 Alpha virt. eigenvalues -- 1.98176 1.98813 2.00707 2.02076 2.03406 Alpha virt. eigenvalues -- 2.06415 2.07354 2.07718 2.08789 2.12073 Alpha virt. eigenvalues -- 2.15203 2.16039 2.16928 2.17117 2.17895 Alpha virt. eigenvalues -- 2.18555 2.22602 2.24683 2.25365 2.25814 Alpha virt. eigenvalues -- 2.28204 2.30809 2.31330 2.32517 2.35326 Alpha virt. eigenvalues -- 2.37536 2.40521 2.42111 2.42318 2.44507 Alpha virt. eigenvalues -- 2.45054 2.47531 2.55778 2.56604 2.58478 Alpha virt. eigenvalues -- 2.60985 2.61947 2.62943 2.64278 2.67246 Alpha virt. eigenvalues -- 2.68586 2.69478 2.71621 2.73779 2.74191 Alpha virt. eigenvalues -- 2.75174 2.77715 2.78787 2.79911 2.81964 Alpha virt. eigenvalues -- 2.85732 2.90283 2.93590 2.94601 2.99121 Alpha virt. eigenvalues -- 2.99985 3.05506 3.08139 3.16990 3.32388 Alpha virt. eigenvalues -- 3.43315 3.99993 4.06132 4.07007 4.09267 Alpha virt. eigenvalues -- 4.12079 4.16008 4.18282 4.20134 4.33254 Alpha virt. eigenvalues -- 4.36021 4.38403 4.43703 4.50066 4.56401 Alpha virt. eigenvalues -- 4.62319 4.64920 4.77147 4.98772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.346072 0.578244 0.222259 -0.033274 0.000086 -0.029142 2 O 0.578244 8.058645 -0.083702 0.000045 -0.000020 0.004078 3 N 0.222259 -0.083702 7.494646 0.216262 -0.084760 -0.112209 4 C -0.033274 0.000045 0.216262 4.352681 0.582794 0.343591 5 O 0.000086 -0.000020 -0.084760 0.582794 8.053979 -0.071829 6 C -0.029142 0.004078 -0.112209 0.343591 -0.071829 5.408998 7 H 0.002930 -0.000043 0.003727 -0.027770 0.000763 0.358700 8 C 0.353312 -0.069734 -0.112564 -0.024702 0.004256 0.353166 9 H -0.028114 0.000843 0.003870 0.002511 -0.000045 -0.027803 10 C -0.020556 0.000287 0.189006 -0.017361 0.001904 0.005912 11 C -0.001662 -0.003521 -0.055432 0.002774 -0.000004 -0.000550 12 C 0.000106 0.000177 0.004924 -0.000051 -0.000007 0.000002 13 C 0.000011 0.000003 0.000313 0.000011 0.000004 0.000000 14 C -0.000059 -0.000007 0.004907 0.000058 0.000037 -0.000005 15 C 0.003380 0.000070 -0.055595 -0.001429 -0.002105 0.000550 16 H -0.000070 0.000002 -0.011544 0.003996 0.008811 -0.000135 17 H 0.000001 -0.000000 -0.000116 -0.000006 -0.000004 -0.000000 18 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 19 H -0.000005 -0.000005 -0.000117 0.000001 -0.000000 -0.000000 20 H 0.003830 0.011728 -0.011375 -0.000101 0.000003 -0.000025 21 C -0.003583 -0.001399 0.003634 -0.000454 0.000099 -0.034313 22 H 0.001318 0.000378 -0.000286 -0.000147 0.000002 0.000045 23 C -0.012623 -0.000585 -0.002626 0.000487 0.000022 -0.024801 24 H -0.000054 0.000382 -0.000016 -0.000048 0.000000 0.001431 25 O 0.001071 0.000014 0.000087 0.001239 0.000014 -0.045357 26 C -0.000140 0.000017 -0.002170 -0.012075 -0.000666 0.138431 27 C -0.001086 0.000072 0.003487 -0.003419 -0.001220 -0.009136 28 H -0.000192 0.000001 -0.000181 0.001145 0.000187 0.000434 29 H -0.000050 0.000000 -0.000016 0.000122 0.000366 -0.015500 7 8 9 10 11 12 1 C 0.002930 0.353312 -0.028114 -0.020556 -0.001662 0.000106 2 O -0.000043 -0.069734 0.000843 0.000287 -0.003521 0.000177 3 N 0.003727 -0.112564 0.003870 0.189006 -0.055432 0.004924 4 C -0.027770 -0.024702 0.002511 -0.017361 0.002774 -0.000051 5 O 0.000763 0.004256 -0.000045 0.001904 -0.000004 -0.000007 6 C 0.358700 0.353166 -0.027803 0.005912 -0.000550 0.000002 7 H 0.527758 -0.028109 -0.003269 -0.000067 0.000004 -0.000000 8 C -0.028109 5.392555 0.358800 0.005619 0.000702 -0.000004 9 H -0.003269 0.358800 0.528728 -0.000043 -0.000005 -0.000000 10 C -0.000067 0.005619 -0.000043 4.579075 0.537996 -0.008633 11 C 0.000004 0.000702 -0.000005 0.537996 4.964341 0.519256 12 C -0.000000 -0.000004 -0.000000 -0.008633 0.519256 4.874148 13 C -0.000000 0.000000 0.000000 -0.038502 -0.036165 0.545563 14 C 0.000000 0.000002 -0.000000 -0.008676 -0.043123 -0.023819 15 C -0.000001 -0.000516 0.000002 0.533519 -0.066363 -0.043518 16 H 0.000002 0.000008 0.000000 -0.035585 0.005981 0.000199 17 H -0.000000 -0.000000 0.000000 0.003715 0.000743 0.004674 18 H -0.000000 0.000000 -0.000000 0.000535 0.004793 -0.043185 19 H 0.000000 -0.000000 0.000000 0.003640 -0.039165 0.358287 20 H 0.000001 0.000170 -0.000001 -0.033521 0.349999 -0.040926 21 C 0.000800 -0.011123 0.000568 0.000162 -0.000014 -0.000001 22 H 0.000005 0.000542 -0.000054 0.000198 0.000006 -0.000000 23 C 0.000823 0.140213 -0.011280 -0.000009 -0.000002 0.000000 24 H -0.000052 -0.015706 -0.001829 0.000001 -0.000000 -0.000000 25 O -0.000625 -0.045658 -0.000633 0.000001 -0.000000 -0.000000 26 C -0.010090 -0.024952 0.000809 0.000065 0.000000 -0.000000 27 C 0.000443 -0.031571 0.000830 0.000207 -0.000005 -0.000000 28 H -0.000053 0.000156 0.000005 0.000025 0.000001 -0.000000 29 H -0.001714 0.001369 -0.000051 0.000001 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000011 -0.000059 0.003380 -0.000070 0.000001 0.000000 2 O 0.000003 -0.000007 0.000070 0.000002 -0.000000 0.000000 3 N 0.000313 0.004907 -0.055595 -0.011544 -0.000116 0.000004 4 C 0.000011 0.000058 -0.001429 0.003996 -0.000006 0.000000 5 O 0.000004 0.000037 -0.002105 0.008811 -0.000004 0.000000 6 C 0.000000 -0.000005 0.000550 -0.000135 -0.000000 0.000000 7 H -0.000000 0.000000 -0.000001 0.000002 -0.000000 -0.000000 8 C 0.000000 0.000002 -0.000516 0.000008 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000002 0.000000 0.000000 -0.000000 10 C -0.038502 -0.008676 0.533519 -0.035585 0.003715 0.000535 11 C -0.036165 -0.043123 -0.066363 0.005981 0.000743 0.004793 12 C 0.545563 -0.023819 -0.043518 0.000199 0.004674 -0.043185 13 C 4.856760 0.546047 -0.036777 0.004714 -0.042698 0.359913 14 C 0.546047 4.866242 0.526057 -0.041026 0.357818 -0.043403 15 C -0.036777 0.526057 4.964428 0.348293 -0.039598 0.004878 16 H 0.004714 -0.041026 0.348293 0.573003 -0.005685 -0.000158 17 H -0.042698 0.357818 -0.039598 -0.005685 0.595384 -0.005556 18 H 0.359913 -0.043403 0.004878 -0.000158 -0.005556 0.598719 19 H -0.043065 0.004687 0.000763 0.000014 -0.000192 -0.005556 20 H 0.004583 0.000204 0.005801 -0.000147 0.000013 -0.000150 21 C 0.000000 0.000001 -0.000039 0.000084 -0.000000 0.000000 22 H -0.000000 -0.000001 0.000029 0.000003 0.000000 -0.000000 23 C -0.000000 -0.000000 0.000016 0.000003 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 -0.000003 -0.000025 0.000000 0.000000 27 C 0.000000 0.000002 -0.000214 0.000243 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000203 0.000849 -0.000001 -0.000000 29 H 0.000000 0.000000 -0.000001 0.000002 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000005 0.003830 -0.003583 0.001318 -0.012623 -0.000054 2 O -0.000005 0.011728 -0.001399 0.000378 -0.000585 0.000382 3 N -0.000117 -0.011375 0.003634 -0.000286 -0.002626 -0.000016 4 C 0.000001 -0.000101 -0.000454 -0.000147 0.000487 -0.000048 5 O -0.000000 0.000003 0.000099 0.000002 0.000022 0.000000 6 C -0.000000 -0.000025 -0.034313 0.000045 -0.024801 0.001431 7 H 0.000000 0.000001 0.000800 0.000005 0.000823 -0.000052 8 C -0.000000 0.000170 -0.011123 0.000542 0.140213 -0.015706 9 H 0.000000 -0.000001 0.000568 -0.000054 -0.011280 -0.001829 10 C 0.003640 -0.033521 0.000162 0.000198 -0.000009 0.000001 11 C -0.039165 0.349999 -0.000014 0.000006 -0.000002 -0.000000 12 C 0.358287 -0.040926 -0.000001 -0.000000 0.000000 -0.000000 13 C -0.043065 0.004583 0.000000 -0.000000 -0.000000 0.000000 14 C 0.004687 0.000204 0.000001 -0.000001 -0.000000 0.000000 15 C 0.000763 0.005801 -0.000039 0.000029 0.000016 0.000000 16 H 0.000014 -0.000147 0.000084 0.000003 0.000003 0.000000 17 H -0.000192 0.000013 -0.000000 0.000000 0.000000 -0.000000 18 H -0.005556 -0.000150 0.000000 -0.000000 0.000000 0.000000 19 H 0.592972 -0.005500 -0.000000 -0.000000 -0.000000 -0.000000 20 H -0.005500 0.552930 0.000003 0.000001 0.000001 -0.000000 21 C -0.000000 0.000003 4.947001 0.368321 0.463750 -0.044635 22 H -0.000000 0.000001 0.368321 0.526921 -0.040004 -0.000830 23 C -0.000000 0.000001 0.463750 -0.040004 4.898793 0.379069 24 H -0.000000 -0.000000 -0.044635 -0.000830 0.379069 0.532294 25 O 0.000000 -0.000000 -0.052186 0.002874 0.278962 -0.035318 26 C -0.000000 -0.000000 -0.052020 0.005842 -0.094347 0.006068 27 C 0.000000 -0.000001 0.571097 -0.037678 -0.051807 0.005357 28 H 0.000000 -0.000000 -0.038254 -0.002561 0.005898 -0.000104 29 H 0.000000 0.000000 0.005413 -0.000101 0.006029 -0.000215 25 26 27 28 29 1 C 0.001071 -0.000140 -0.001086 -0.000192 -0.000050 2 O 0.000014 0.000017 0.000072 0.000001 0.000000 3 N 0.000087 -0.002170 0.003487 -0.000181 -0.000016 4 C 0.001239 -0.012075 -0.003419 0.001145 0.000122 5 O 0.000014 -0.000666 -0.001220 0.000187 0.000366 6 C -0.045357 0.138431 -0.009136 0.000434 -0.015500 7 H -0.000625 -0.010090 0.000443 -0.000053 -0.001714 8 C -0.045658 -0.024952 -0.031571 0.000156 0.001369 9 H -0.000633 0.000809 0.000830 0.000005 -0.000051 10 C 0.000001 0.000065 0.000207 0.000025 0.000001 11 C -0.000000 0.000000 -0.000005 0.000001 0.000000 12 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000000 0.000002 -0.000000 0.000000 15 C -0.000000 -0.000003 -0.000214 0.000203 -0.000001 16 H 0.000000 -0.000025 0.000243 0.000849 0.000002 17 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 18 H -0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 -0.000001 -0.000000 0.000000 21 C -0.052186 -0.052020 0.571097 -0.038254 0.005413 22 H 0.002874 0.005842 -0.037678 -0.002561 -0.000101 23 C 0.278962 -0.094347 -0.051807 0.005898 0.006029 24 H -0.035318 0.006068 0.005357 -0.000104 -0.000215 25 O 8.074110 0.281132 -0.053122 0.002890 -0.035415 26 C 0.281132 4.892401 0.464882 -0.040423 0.379077 27 C -0.053122 0.464882 4.947044 0.367458 -0.045172 28 H 0.002890 -0.040423 0.367458 0.533581 -0.000865 29 H -0.035415 0.379077 -0.045172 -0.000865 0.533090 Mulliken charges: 1 1 C 0.617991 2 O -0.495971 3 N -0.614417 4 C 0.613120 5 O -0.492668 6 C -0.244533 7 H 0.175836 8 C -0.246229 9 H 0.176160 10 C 0.301084 11 C -0.140586 12 C -0.147192 13 C -0.120717 14 C -0.145941 15 C -0.141831 16 H 0.148168 17 H 0.131510 18 H 0.129169 19 H 0.133241 20 H 0.162480 21 C -0.122913 22 H 0.175180 23 C 0.064015 24 H 0.174203 25 O -0.374082 26 C 0.068188 27 C -0.126693 28 H 0.169799 29 H 0.173630 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.617991 2 O -0.495971 3 N -0.614417 4 C 0.613120 5 O -0.492668 6 C -0.068697 8 C -0.070069 10 C 0.301084 11 C 0.021894 12 C -0.013951 13 C 0.008451 14 C -0.014431 15 C 0.006337 21 C 0.052267 23 C 0.238218 25 O -0.374082 26 C 0.241818 27 C 0.043106 Electronic spatial extent (au): = 4083.8841 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1519 Y= -0.4450 Z= 1.5649 Tot= 2.6977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.8252 YY= -104.7382 ZZ= -100.9818 XY= -0.1443 XZ= -2.9024 YZ= -5.9861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0232 YY= -5.8898 ZZ= -2.1334 XY= -0.1443 XZ= -2.9024 YZ= -5.9861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3691 YYY= -13.1209 ZZZ= -2.5076 XYY= 16.5642 XXY= 6.3519 XXZ= 0.4381 XZZ= 17.1461 YZZ= 9.8036 YYZ= 10.2734 XYZ= 13.0815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3731.9334 YYYY= -973.4842 ZZZZ= -592.5936 XXXY= -13.6167 XXXZ= -78.5361 YYYX= -1.0400 YYYZ= -28.8021 ZZZX= -4.1755 ZZZY= 8.4902 XXYY= -700.1104 XXZZ= -763.0788 YYZZ= -258.4686 XXYZ= 1.7841 YYXZ= -3.0079 ZZXY= 9.6052 N-N= 1.291576314682D+03 E-N=-4.493290678467D+03 KE= 8.129392561630D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007831 0.000007220 0.000005279 2 8 -0.000000147 -0.000004871 -0.000001850 3 7 0.000001497 0.000007940 -0.000004370 4 6 0.000007061 -0.000000835 0.000000942 5 8 -0.000000722 -0.000000422 0.000000781 6 6 -0.000011604 0.000009441 -0.000003703 7 1 0.000001291 -0.000002256 -0.000001261 8 6 0.000007545 -0.000016086 -0.000001811 9 1 0.000000018 -0.000000638 -0.000001167 10 6 0.000000780 -0.000004944 -0.000002720 11 6 0.000000162 0.000000462 0.000000865 12 6 0.000000426 -0.000000144 -0.000000153 13 6 0.000000663 0.000001142 -0.000000191 14 6 0.000000877 0.000001328 -0.000000123 15 6 -0.000000936 0.000001196 0.000001616 16 1 0.000000133 0.000000707 -0.000000609 17 1 -0.000000051 0.000001361 0.000000383 18 1 0.000000107 0.000000976 0.000000053 19 1 0.000000533 -0.000000194 0.000000059 20 1 0.000000909 0.000000115 -0.000000245 21 6 -0.000002496 -0.000005038 -0.000000230 22 1 -0.000001383 0.000000121 0.000000152 23 6 -0.000000664 0.000013540 0.000002063 24 1 0.000000353 -0.000001628 0.000000322 25 8 -0.000000927 -0.000000165 -0.000000164 26 6 0.000000841 -0.000012097 0.000006309 27 6 0.000002856 0.000002631 -0.000000923 28 1 -0.000000247 0.000001004 0.000001156 29 1 0.000000957 0.000000134 -0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016086 RMS 0.000003942 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007634 RMS 0.000001487 Search for a saddle point. Step number 1 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01074 0.01109 0.01232 0.01341 Eigenvalues --- 0.01420 0.01854 0.01977 0.02086 0.02116 Eigenvalues --- 0.02117 0.02126 0.02145 0.02149 0.02154 Eigenvalues --- 0.02157 0.02161 0.02678 0.03359 0.03687 Eigenvalues --- 0.04005 0.04179 0.04443 0.04958 0.05402 Eigenvalues --- 0.06730 0.06941 0.07092 0.07683 0.08574 Eigenvalues --- 0.09148 0.09349 0.12919 0.14757 0.14806 Eigenvalues --- 0.15606 0.15804 0.15996 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16511 0.21469 0.21999 Eigenvalues --- 0.22000 0.23484 0.24977 0.24997 0.24998 Eigenvalues --- 0.25000 0.30349 0.31556 0.33934 0.34541 Eigenvalues --- 0.35200 0.35203 0.35220 0.35600 0.35629 Eigenvalues --- 0.35673 0.35764 0.35768 0.35776 0.35802 Eigenvalues --- 0.35807 0.38144 0.40633 0.41493 0.41601 Eigenvalues --- 0.41843 0.42008 0.43039 0.44648 0.45677 Eigenvalues --- 0.45961 0.46428 0.46623 0.48532 0.97607 Eigenvalues --- 0.97936 Eigenvectors required to have negative eigenvalues: D50 D39 D49 D38 D44 1 -0.20118 -0.20065 -0.20047 -0.20003 -0.19438 D43 D36 D51 D47 D35 1 -0.19367 -0.19361 -0.19353 -0.19340 -0.19299 RFO step: Lambda0=8.593201173D-03 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29612 -0.00000 0.00000 -0.00000 -0.00000 2.29612 R2 2.67860 0.00001 0.00000 0.00002 0.00002 2.67861 R3 2.81736 -0.00000 0.00000 -0.00000 -0.00000 2.81735 R4 2.68417 -0.00000 0.00000 -0.00000 -0.00000 2.68417 R5 2.69574 0.00000 0.00000 0.00000 0.00000 2.69574 R6 2.29477 -0.00000 0.00000 -0.00000 -0.00000 2.29477 R7 2.81420 0.00000 0.00000 0.00001 0.00001 2.81421 R8 2.04665 0.00000 0.00000 0.00000 0.00000 2.04666 R9 2.66358 -0.00000 0.00000 -0.00000 -0.00000 2.66357 R10 4.03165 -0.00001 0.00000 -0.00011 -0.00011 4.03154 R11 2.04711 -0.00000 0.00000 -0.00000 -0.00000 2.04711 R12 3.99327 0.00001 0.00000 0.00010 0.00010 3.99337 R13 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R14 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R15 2.63514 0.00000 0.00000 0.00000 0.00000 2.63514 R16 2.04453 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.63665 0.00000 0.00000 0.00000 0.00000 2.63665 R18 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R19 2.63745 -0.00000 0.00000 -0.00000 -0.00000 2.63745 R20 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 R21 2.63370 0.00000 0.00000 0.00000 0.00000 2.63371 R22 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R23 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R24 2.04393 -0.00000 0.00000 -0.00000 -0.00000 2.04393 R25 2.69083 -0.00000 0.00000 -0.00001 -0.00001 2.69082 R26 2.59947 0.00000 0.00000 0.00000 0.00000 2.59947 R27 2.04445 -0.00000 0.00000 -0.00000 -0.00000 2.04445 R28 2.59655 0.00000 0.00000 0.00000 0.00000 2.59655 R29 2.59289 0.00000 0.00000 -0.00000 -0.00000 2.59289 R30 2.68910 0.00000 0.00000 0.00001 0.00001 2.68911 R31 2.04433 0.00000 0.00000 0.00000 0.00000 2.04433 R32 2.04385 0.00000 0.00000 0.00000 0.00000 2.04385 A1 2.19312 0.00000 0.00000 0.00000 0.00000 2.19312 A2 2.22898 0.00000 0.00000 0.00000 0.00000 2.22899 A3 1.86101 -0.00000 0.00000 -0.00001 -0.00001 1.86101 A4 1.92678 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A5 2.18229 0.00000 0.00000 0.00002 0.00002 2.18230 A6 2.17360 -0.00000 0.00000 -0.00002 -0.00002 2.17359 A7 2.18781 0.00000 0.00000 0.00000 0.00000 2.18781 A8 1.86037 0.00000 0.00000 -0.00000 -0.00000 1.86037 A9 2.23497 -0.00000 0.00000 -0.00000 -0.00000 2.23497 A10 2.06410 0.00000 0.00000 -0.00001 -0.00001 2.06409 A11 1.88543 -0.00000 0.00000 -0.00001 -0.00001 1.88542 A12 1.86562 -0.00000 0.00000 -0.00003 -0.00003 1.86560 A13 2.17860 0.00000 0.00000 -0.00000 -0.00000 2.17859 A14 1.64423 0.00000 0.00000 0.00003 0.00003 1.64426 A15 1.74078 0.00000 0.00000 0.00002 0.00002 1.74080 A16 1.88437 0.00000 0.00000 0.00001 0.00001 1.88438 A17 2.06141 -0.00000 0.00000 0.00001 0.00001 2.06142 A18 1.86155 -0.00000 0.00000 -0.00002 -0.00002 1.86153 A19 2.17576 -0.00000 0.00000 0.00000 0.00000 2.17576 A20 1.75290 -0.00000 0.00000 -0.00002 -0.00002 1.75289 A21 1.64693 0.00000 0.00000 0.00000 0.00000 1.64693 A22 2.09874 0.00000 0.00000 0.00001 0.00001 2.09875 A23 2.09143 -0.00000 0.00000 -0.00001 -0.00001 2.09142 A24 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A25 2.08821 0.00000 0.00000 0.00000 0.00000 2.08821 A26 2.09198 0.00000 0.00000 0.00000 0.00000 2.09199 A27 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A28 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A29 2.08017 -0.00000 0.00000 -0.00000 -0.00000 2.08017 A30 2.09706 -0.00000 0.00000 -0.00000 -0.00000 2.09706 A31 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A32 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A33 2.09908 -0.00000 0.00000 -0.00000 -0.00000 2.09908 A34 2.10365 -0.00000 0.00000 -0.00000 -0.00000 2.10365 A35 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A36 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A37 2.09083 0.00000 0.00000 0.00000 0.00000 2.09083 A38 2.09244 -0.00000 0.00000 -0.00000 -0.00000 2.09244 A39 2.09971 -0.00000 0.00000 -0.00000 -0.00000 2.09971 A40 2.18876 -0.00000 0.00000 -0.00000 -0.00000 2.18876 A41 2.23697 -0.00000 0.00000 0.00000 0.00000 2.23697 A42 1.84689 0.00000 0.00000 -0.00000 -0.00000 1.84689 A43 1.76508 -0.00000 0.00000 -0.00003 -0.00003 1.76505 A44 1.84665 0.00000 0.00000 0.00001 0.00001 1.84667 A45 1.57694 -0.00000 0.00000 -0.00001 -0.00001 1.57693 A46 2.23171 0.00000 0.00000 0.00001 0.00001 2.23172 A47 1.88950 0.00000 0.00000 0.00000 0.00000 1.88950 A48 2.01105 0.00000 0.00000 -0.00000 -0.00000 2.01105 A49 1.80250 -0.00000 0.00000 -0.00000 -0.00000 1.80250 A50 1.56941 0.00000 0.00000 0.00001 0.00001 1.56943 A51 1.75964 0.00000 0.00000 0.00003 0.00003 1.75967 A52 1.84633 -0.00000 0.00000 -0.00002 -0.00002 1.84631 A53 1.89089 -0.00000 0.00000 -0.00000 -0.00000 1.89089 A54 2.01274 0.00000 0.00000 0.00001 0.00001 2.01275 A55 2.23558 -0.00000 0.00000 -0.00002 -0.00002 2.23556 A56 1.84806 -0.00000 0.00000 0.00000 0.00000 1.84806 A57 2.23660 -0.00000 0.00000 -0.00000 -0.00000 2.23659 A58 2.18912 0.00000 0.00000 0.00001 0.00001 2.18912 D1 3.04406 -0.00000 0.00000 -0.00018 -0.00018 3.04388 D2 -0.06408 -0.00000 0.00000 -0.00006 -0.00006 -0.06414 D3 -0.10945 -0.00000 0.00000 -0.00003 -0.00003 -0.10948 D4 3.06560 0.00000 0.00000 0.00008 0.00008 3.06568 D5 -3.08695 0.00000 0.00000 0.00011 0.00011 -3.08684 D6 -0.49814 0.00000 0.00000 0.00014 0.00014 -0.49800 D7 1.32518 0.00000 0.00000 0.00014 0.00014 1.32532 D8 0.06688 -0.00000 0.00000 -0.00004 -0.00004 0.06684 D9 2.65569 0.00000 0.00000 -0.00001 -0.00001 2.65568 D10 -1.80417 0.00000 0.00000 -0.00001 -0.00001 -1.80418 D11 -3.04169 0.00000 0.00000 0.00007 0.00007 -3.04162 D12 0.10832 0.00000 0.00000 0.00009 0.00009 0.10840 D13 0.06665 -0.00000 0.00000 -0.00004 -0.00004 0.06661 D14 -3.06653 -0.00000 0.00000 -0.00003 -0.00003 -3.06655 D15 0.63020 -0.00000 0.00000 -0.00005 -0.00005 0.63015 D16 -2.51269 -0.00000 0.00000 -0.00002 -0.00002 -2.51271 D17 -2.47332 0.00000 0.00000 0.00007 0.00007 -2.47325 D18 0.66697 0.00000 0.00000 0.00011 0.00011 0.66708 D19 -2.66347 -0.00000 0.00000 -0.00008 -0.00008 -2.66355 D20 -0.06363 -0.00000 0.00000 -0.00011 -0.00011 -0.06374 D21 1.79591 -0.00000 0.00000 -0.00010 -0.00010 1.79581 D22 0.48684 -0.00000 0.00000 -0.00007 -0.00007 0.48677 D23 3.08667 -0.00000 0.00000 -0.00009 -0.00009 3.08658 D24 -1.33697 -0.00000 0.00000 -0.00009 -0.00009 -1.33705 D25 -0.00189 0.00000 0.00000 0.00009 0.00009 -0.00180 D26 -2.54541 -0.00000 0.00000 0.00005 0.00005 -2.54536 D27 1.94378 -0.00000 0.00000 0.00006 0.00006 1.94384 D28 2.55344 0.00000 0.00000 0.00006 0.00006 2.55350 D29 0.00992 -0.00000 0.00000 0.00002 0.00002 0.00994 D30 -1.78407 -0.00000 0.00000 0.00003 0.00003 -1.78404 D31 -1.94729 0.00000 0.00000 0.00011 0.00011 -1.94718 D32 1.79237 0.00000 0.00000 0.00008 0.00008 1.79245 D33 -0.00162 0.00000 0.00000 0.00009 0.00009 -0.00154 D34 -2.60848 0.00000 0.00000 -0.00008 -0.00008 -2.60857 D35 -0.71186 0.00000 0.00000 -0.00008 -0.00008 -0.71194 D36 1.64377 -0.00000 0.00000 -0.00010 -0.00010 1.64367 D37 1.55873 0.00000 0.00000 -0.00008 -0.00008 1.55865 D38 -2.82783 0.00000 0.00000 -0.00008 -0.00008 -2.82791 D39 -0.47220 -0.00000 0.00000 -0.00010 -0.00010 -0.47229 D40 -0.64760 -0.00000 0.00000 -0.00009 -0.00009 -0.64769 D41 1.24903 -0.00000 0.00000 -0.00009 -0.00009 1.24894 D42 -2.67853 -0.00000 0.00000 -0.00010 -0.00010 -2.67863 D43 0.71611 0.00000 0.00000 -0.00009 -0.00009 0.71601 D44 -1.63837 0.00000 0.00000 -0.00010 -0.00010 -1.63847 D45 2.61322 0.00000 0.00000 -0.00010 -0.00010 2.61313 D46 -1.24718 -0.00000 0.00000 -0.00009 -0.00009 -1.24727 D47 2.68153 -0.00000 0.00000 -0.00009 -0.00009 2.68143 D48 0.64993 -0.00000 0.00000 -0.00009 -0.00009 0.64984 D49 2.82916 0.00000 0.00000 -0.00009 -0.00009 2.82907 D50 0.47468 0.00000 0.00000 -0.00009 -0.00009 0.47459 D51 -1.55691 0.00000 0.00000 -0.00009 -0.00009 -1.55700 D52 -3.13401 0.00000 0.00000 0.00001 0.00001 -3.13400 D53 -0.00969 0.00000 0.00000 0.00002 0.00002 -0.00967 D54 0.00888 -0.00000 0.00000 -0.00002 -0.00002 0.00886 D55 3.13320 -0.00000 0.00000 -0.00002 -0.00002 3.13318 D56 -3.13792 -0.00000 0.00000 -0.00002 -0.00002 -3.13795 D57 -0.01791 -0.00000 0.00000 -0.00003 -0.00003 -0.01794 D58 0.00238 0.00000 0.00000 0.00001 0.00001 0.00239 D59 3.12239 0.00000 0.00000 0.00001 0.00001 3.12239 D60 -0.01233 0.00000 0.00000 0.00002 0.00002 -0.01231 D61 3.13560 0.00000 0.00000 0.00001 0.00001 3.13561 D62 -3.13654 0.00000 0.00000 0.00001 0.00001 -3.13653 D63 0.01138 0.00000 0.00000 0.00001 0.00001 0.01139 D64 0.00442 -0.00000 0.00000 -0.00001 -0.00001 0.00441 D65 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D66 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D67 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D68 0.00701 -0.00000 0.00000 -0.00001 -0.00001 0.00701 D69 -3.13765 -0.00000 0.00000 -0.00000 -0.00000 -3.13766 D70 -3.13687 -0.00000 0.00000 -0.00000 -0.00000 -3.13688 D71 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D72 -0.01038 0.00000 0.00000 0.00000 0.00000 -0.01038 D73 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D74 3.13425 0.00000 0.00000 0.00000 0.00000 3.13426 D75 0.01434 0.00000 0.00000 0.00001 0.00001 0.01434 D76 -1.66482 -0.00000 0.00000 -0.00004 -0.00004 -1.66485 D77 0.43494 -0.00000 0.00000 -0.00004 -0.00004 0.43490 D78 2.97600 0.00000 0.00000 -0.00002 -0.00002 2.97598 D79 1.33145 -0.00000 0.00000 -0.00005 -0.00005 1.33141 D80 -2.85197 -0.00000 0.00000 -0.00005 -0.00005 -2.85203 D81 -0.31092 0.00000 0.00000 -0.00003 -0.00003 -0.31094 D82 2.99273 -0.00000 0.00000 0.00002 0.00002 2.99274 D83 -0.00658 -0.00000 0.00000 -0.00002 -0.00002 -0.00660 D84 0.00183 -0.00000 0.00000 0.00003 0.00003 0.00186 D85 -2.99748 -0.00000 0.00000 -0.00001 -0.00001 -2.99748 D86 -1.28521 0.00000 0.00000 0.00005 0.00005 -1.28516 D87 0.49239 -0.00000 0.00000 0.00001 0.00001 0.49241 D88 3.11831 0.00000 0.00000 0.00004 0.00004 3.11835 D89 1.27795 0.00000 0.00000 0.00004 0.00004 1.27799 D90 -0.49146 -0.00000 0.00000 0.00001 0.00001 -0.49145 D91 -3.12941 0.00000 0.00000 0.00003 0.00003 -3.12938 D92 -1.32432 -0.00000 0.00000 -0.00005 -0.00005 -1.32437 D93 1.67998 -0.00000 0.00000 -0.00001 -0.00001 1.67997 D94 0.30839 0.00000 0.00000 -0.00002 -0.00002 0.30836 D95 -2.97050 0.00000 0.00000 0.00001 0.00001 -2.97048 D96 2.86247 0.00000 0.00000 -0.00004 -0.00004 2.86243 D97 -0.41641 -0.00000 0.00000 -0.00000 -0.00000 -0.41642 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.708162D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2151 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4175 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4909 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4204 -DE/DX = 0.0 ! ! R5 R(3,10) 1.4265 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2143 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4892 -DE/DX = 0.0 ! ! R8 R(6,7) 1.083 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4095 -DE/DX = 0.0 ! ! R10 R(6,26) 2.1335 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R12 R(8,23) 2.1131 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4009 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4011 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3945 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0819 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3953 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0866 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3957 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0865 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3937 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0827 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0816 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4239 -DE/DX = 0.0 ! ! R26 R(21,27) 1.3756 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0819 -DE/DX = 0.0 ! ! R28 R(23,25) 1.374 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3721 -DE/DX = 0.0 ! ! R30 R(26,27) 1.423 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0818 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.6564 -DE/DX = 0.0 ! ! A2 A(2,1,8) 127.7114 -DE/DX = 0.0 ! ! A3 A(3,1,8) 106.6282 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.3961 -DE/DX = 0.0 ! ! A5 A(1,3,10) 125.0358 -DE/DX = 0.0 ! ! A6 A(4,3,10) 124.5382 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.3523 -DE/DX = 0.0 ! ! A8 A(3,4,6) 106.5915 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.0542 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2641 -DE/DX = 0.0 ! ! A11 A(4,6,8) 108.027 -DE/DX = 0.0 ! ! A12 A(4,6,26) 106.8924 -DE/DX = 0.0 ! ! A13 A(7,6,8) 124.8243 -DE/DX = 0.0 ! ! A14 A(7,6,26) 94.2072 -DE/DX = 0.0 ! ! A15 A(8,6,26) 99.7395 -DE/DX = 0.0 ! ! A16 A(1,8,6) 107.9667 -DE/DX = 0.0 ! ! A17 A(1,8,9) 118.1103 -DE/DX = 0.0 ! ! A18 A(1,8,23) 106.6591 -DE/DX = 0.0 ! ! A19 A(6,8,9) 124.6618 -DE/DX = 0.0 ! ! A20 A(6,8,23) 100.434 -DE/DX = 0.0 ! ! A21 A(9,8,23) 94.362 -DE/DX = 0.0 ! ! A22 A(3,10,11) 120.2489 -DE/DX = 0.0 ! ! A23 A(3,10,15) 119.83 -DE/DX = 0.0 ! ! A24 A(11,10,15) 119.9211 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.6457 -DE/DX = 0.0 ! ! A26 A(10,11,20) 119.8618 -DE/DX = 0.0 ! ! A27 A(12,11,20) 120.485 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.6612 -DE/DX = 0.0 ! ! A29 A(11,12,19) 119.1849 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.1529 -DE/DX = 0.0 ! ! A31 A(12,13,14) 119.4409 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.2905 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.2684 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.5302 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.1871 -DE/DX = 0.0 ! ! A36 A(15,14,17) 119.2825 -DE/DX = 0.0 ! ! A37 A(10,15,14) 119.7957 -DE/DX = 0.0 ! ! A38 A(10,15,16) 119.8881 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.3046 -DE/DX = 0.0 ! ! A40 A(22,21,23) 125.4068 -DE/DX = 0.0 ! ! A41 A(22,21,27) 128.1692 -DE/DX = 0.0 ! ! A42 A(23,21,27) 105.8191 -DE/DX = 0.0 ! ! A43 A(8,23,21) 101.1315 -DE/DX = 0.0 ! ! A44 A(8,23,24) 105.8055 -DE/DX = 0.0 ! ! A45 A(8,23,25) 90.3519 -DE/DX = 0.0 ! ! A46 A(21,23,24) 127.8677 -DE/DX = 0.0 ! ! A47 A(21,23,25) 108.2603 -DE/DX = 0.0 ! ! A48 A(24,23,25) 115.2248 -DE/DX = 0.0 ! ! A49 A(23,25,26) 103.2759 -DE/DX = 0.0 ! ! A50 A(6,26,25) 89.9207 -DE/DX = 0.0 ! ! A51 A(6,26,27) 100.8199 -DE/DX = 0.0 ! ! A52 A(6,26,29) 105.787 -DE/DX = 0.0 ! ! A53 A(25,26,27) 108.3403 -DE/DX = 0.0 ! ! A54 A(25,26,29) 115.3213 -DE/DX = 0.0 ! ! A55 A(27,26,29) 128.0894 -DE/DX = 0.0 ! ! A56 A(21,27,26) 105.886 -DE/DX = 0.0 ! ! A57 A(21,27,28) 128.1476 -DE/DX = 0.0 ! ! A58 A(26,27,28) 125.4271 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 174.4118 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) -3.6715 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -6.2709 -DE/DX = 0.0 ! ! D4 D(8,1,3,10) 175.6457 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -176.8692 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -28.5413 -DE/DX = 0.0 ! ! D7 D(2,1,8,23) 75.9275 -DE/DX = 0.0 ! ! D8 D(3,1,8,6) 3.832 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 152.1599 -DE/DX = 0.0 ! ! D10 D(3,1,8,23) -103.3713 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -174.276 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) 6.2061 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 3.8189 -DE/DX = 0.0 ! ! D14 D(10,3,4,6) -175.699 -DE/DX = 0.0 ! ! D15 D(1,3,10,11) 36.1081 -DE/DX = 0.0 ! ! D16 D(1,3,10,15) -143.9663 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -141.7109 -DE/DX = 0.0 ! ! D18 D(4,3,10,15) 38.2147 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -152.6054 -DE/DX = 0.0 ! ! D20 D(3,4,6,8) -3.6459 -DE/DX = 0.0 ! ! D21 D(3,4,6,26) 102.8981 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 27.8939 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 176.8534 -DE/DX = 0.0 ! ! D24 D(5,4,6,26) -76.6025 -DE/DX = 0.0 ! ! D25 D(4,6,8,1) -0.1084 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -145.8413 -DE/DX = 0.0 ! ! D27 D(4,6,8,23) 111.3703 -DE/DX = 0.0 ! ! D28 D(7,6,8,1) 146.3014 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) 0.5685 -DE/DX = 0.0 ! ! D30 D(7,6,8,23) -102.2199 -DE/DX = 0.0 ! ! D31 D(26,6,8,1) -111.5717 -DE/DX = 0.0 ! ! D32 D(26,6,8,9) 102.6955 -DE/DX = 0.0 ! ! D33 D(26,6,8,23) -0.0929 -DE/DX = 0.0 ! ! D34 D(4,6,26,25) -149.4551 -DE/DX = 0.0 ! ! D35 D(4,6,26,27) -40.7867 -DE/DX = 0.0 ! ! D36 D(4,6,26,29) 94.1812 -DE/DX = 0.0 ! ! D37 D(7,6,26,25) 89.3087 -DE/DX = 0.0 ! ! D38 D(7,6,26,27) -162.0229 -DE/DX = 0.0 ! ! D39 D(7,6,26,29) -27.055 -DE/DX = 0.0 ! ! D40 D(8,6,26,25) -37.1045 -DE/DX = 0.0 ! ! D41 D(8,6,26,27) 71.5639 -DE/DX = 0.0 ! ! D42 D(8,6,26,29) -153.4682 -DE/DX = 0.0 ! ! D43 D(1,8,23,21) 41.03 -DE/DX = 0.0 ! ! D44 D(1,8,23,24) -93.8716 -DE/DX = 0.0 ! ! D45 D(1,8,23,25) 149.7266 -DE/DX = 0.0 ! ! D46 D(6,8,23,21) -71.4584 -DE/DX = 0.0 ! ! D47 D(6,8,23,24) 153.6401 -DE/DX = 0.0 ! ! D48 D(6,8,23,25) 37.2382 -DE/DX = 0.0 ! ! D49 D(9,8,23,21) 162.0988 -DE/DX = 0.0 ! ! D50 D(9,8,23,24) 27.1972 -DE/DX = 0.0 ! ! D51 D(9,8,23,25) -89.2046 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -179.5658 -DE/DX = 0.0 ! ! D53 D(3,10,11,20) -0.5553 -DE/DX = 0.0 ! ! D54 D(15,10,11,12) 0.5087 -DE/DX = 0.0 ! ! D55 D(15,10,11,20) 179.5191 -DE/DX = 0.0 ! ! D56 D(3,10,15,14) -179.7896 -DE/DX = 0.0 ! ! D57 D(3,10,15,16) -1.0264 -DE/DX = 0.0 ! ! D58 D(11,10,15,14) 0.1362 -DE/DX = 0.0 ! ! D59 D(11,10,15,16) 178.8995 -DE/DX = 0.0 ! ! D60 D(10,11,12,13) -0.7063 -DE/DX = 0.0 ! ! D61 D(10,11,12,19) 179.6564 -DE/DX = 0.0 ! ! D62 D(20,11,12,13) -179.7105 -DE/DX = 0.0 ! ! D63 D(20,11,12,19) 0.6523 -DE/DX = 0.0 ! ! D64 D(11,12,13,14) 0.2531 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) -179.6154 -DE/DX = 0.0 ! ! D66 D(19,12,13,14) 179.8868 -DE/DX = 0.0 ! ! D67 D(19,12,13,18) 0.0184 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 0.4019 -DE/DX = 0.0 ! ! D69 D(12,13,14,17) -179.7742 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -179.7296 -DE/DX = 0.0 ! ! D71 D(18,13,14,17) 0.0943 -DE/DX = 0.0 ! ! D72 D(13,14,15,10) -0.595 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -179.353 -DE/DX = 0.0 ! ! D74 D(17,14,15,10) 179.5795 -DE/DX = 0.0 ! ! D75 D(17,14,15,16) 0.8215 -DE/DX = 0.0 ! ! D76 D(22,21,23,8) -95.387 -DE/DX = 0.0 ! ! D77 D(22,21,23,24) 24.9202 -DE/DX = 0.0 ! ! D78 D(22,21,23,25) 170.512 -DE/DX = 0.0 ! ! D79 D(27,21,23,8) 76.2867 -DE/DX = 0.0 ! ! D80 D(27,21,23,24) -163.4061 -DE/DX = 0.0 ! ! D81 D(27,21,23,25) -17.8143 -DE/DX = 0.0 ! ! D82 D(22,21,27,26) 171.4706 -DE/DX = 0.0 ! ! D83 D(22,21,27,28) -0.3771 -DE/DX = 0.0 ! ! D84 D(23,21,27,26) 0.1049 -DE/DX = 0.0 ! ! D85 D(23,21,27,28) -171.7427 -DE/DX = 0.0 ! ! D86 D(8,23,25,26) -73.6369 -DE/DX = 0.0 ! ! D87 D(21,23,25,26) 28.2119 -DE/DX = 0.0 ! ! D88 D(24,23,25,26) 178.6662 -DE/DX = 0.0 ! ! D89 D(23,25,26,6) 73.2211 -DE/DX = 0.0 ! ! D90 D(23,25,26,27) -28.1586 -DE/DX = 0.0 ! ! D91 D(23,25,26,29) -179.3019 -DE/DX = 0.0 ! ! D92 D(6,26,27,21) -75.8781 -DE/DX = 0.0 ! ! D93 D(6,26,27,28) 96.2559 -DE/DX = 0.0 ! ! D94 D(25,26,27,21) 17.6692 -DE/DX = 0.0 ! ! D95 D(25,26,27,28) -170.1969 -DE/DX = 0.0 ! ! D96 D(29,26,27,21) 164.0074 -DE/DX = 0.0 ! ! D97 D(29,26,27,28) -23.8587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 8 0 0.000000 -0.000000 1.215057 3 7 0 1.151720 0.000000 -0.826266 4 6 0 0.781551 -0.129645 -2.191443 5 8 0 1.553838 -0.258643 -3.119641 6 6 0 -0.705473 -0.063053 -2.237000 7 1 0 -1.216873 -0.567941 -3.047270 8 6 0 -1.179315 0.017021 -0.911948 9 1 0 -2.103033 -0.426226 -0.560121 10 6 0 2.496613 0.074797 -0.356545 11 6 0 2.864614 -0.563936 0.834674 12 6 0 4.180702 -0.475035 1.286899 13 6 0 5.137573 0.231273 0.557334 14 6 0 4.767407 0.857696 -0.633670 15 6 0 3.452675 0.788762 -1.090961 16 1 0 3.171835 1.267241 -2.020681 17 1 0 5.503635 1.407918 -1.213404 18 1 0 6.162757 0.291432 0.912115 19 1 0 4.456648 -0.968686 2.214777 20 1 0 2.123855 -1.108447 1.405050 21 6 0 -0.723718 2.745976 -0.918674 22 1 0 -0.216875 3.147042 -0.051427 23 6 0 -1.931236 1.991777 -0.893085 24 1 0 -2.706448 2.004719 -0.138540 25 8 0 -2.374294 1.844450 -2.185357 26 6 0 -1.217802 1.891331 -2.922233 27 6 0 -0.267793 2.680005 -2.214821 28 1 0 0.679972 3.022097 -2.607859 29 1 0 -1.347327 1.803360 -3.992656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215057 0.000000 3 N 1.417453 2.343813 0.000000 4 C 2.330247 3.497409 1.420402 0.000000 5 O 3.494777 4.612040 2.342683 1.214339 0.000000 6 C 2.346452 3.523970 2.333090 1.489212 2.433475 7 H 3.330044 4.468866 3.296308 2.217711 2.788861 8 C 1.490880 2.432123 2.332671 2.345979 3.524206 9 H 2.217691 2.784901 3.293314 3.327161 4.466759 10 C 2.523053 2.951034 1.426524 2.519938 2.938487 11 C 3.036563 2.944270 2.451684 3.699344 4.177074 12 C 4.400005 4.208217 3.723690 4.875694 5.134670 13 C 5.172887 5.184664 4.225501 5.163425 5.157840 14 C 4.885218 5.184747 3.721012 4.391873 4.213465 15 C 3.705847 4.226207 2.446754 3.031407 2.969542 16 H 3.968575 4.704938 2.667095 2.773789 2.480715 17 H 5.809008 6.178159 4.590346 5.061495 4.691701 18 H 6.236703 6.177077 5.312005 6.226295 6.148152 19 H 5.070039 4.668994 4.594436 5.798715 6.114448 20 H 2.777333 2.403229 2.674410 3.961640 4.638956 21 C 2.984646 3.552036 3.326588 3.486398 4.365691 22 H 3.154925 3.399248 3.518138 4.038960 4.914067 23 C 2.914524 3.484410 3.671002 3.680405 4.708257 24 H 3.370898 3.629874 4.401968 4.575594 5.670962 25 O 3.716860 4.538952 4.204984 3.722425 4.552594 26 C 3.687767 4.709283 3.685762 2.935270 3.513310 27 C 3.487058 4.360987 3.335495 2.999300 3.573890 28 H 4.049242 4.920378 3.539730 3.180754 3.433485 29 H 4.583525 5.673418 4.418525 3.393081 3.664802 6 7 8 9 10 6 C 0.000000 7 H 1.083041 0.000000 8 C 1.409504 2.214315 0.000000 9 H 2.212915 2.644102 1.083284 0.000000 10 C 3.715975 4.630669 3.718099 4.631329 0.000000 11 C 4.736200 5.632765 4.443148 5.161582 1.400859 12 C 6.038403 6.922967 5.814365 6.549748 2.416481 13 C 6.483526 7.349210 6.489050 7.355772 2.798987 14 C 5.776752 6.608292 6.012294 6.989765 2.417899 15 C 4.396497 5.241418 4.699251 5.711731 1.401131 16 H 4.104874 4.866470 4.660992 5.729337 2.155736 17 H 6.462548 7.241016 6.832810 7.851895 3.399058 18 H 7.564071 8.418681 7.570240 8.426494 3.885491 19 H 6.876480 7.748456 6.520131 7.143090 3.397394 20 H 4.728898 5.592474 4.188806 4.711041 2.154583 21 C 3.103057 3.969404 2.766732 3.477633 4.221578 22 H 3.914099 4.876081 3.385825 4.072419 4.110329 23 C 2.744254 3.420962 2.113149 2.446858 4.854744 24 H 3.561336 4.159101 2.623211 2.539947 5.553735 25 O 2.534995 2.811075 2.527655 2.805520 5.495631 26 C 2.133458 2.462449 2.748775 3.425533 4.866152 27 C 2.777845 3.484663 3.101586 3.969233 4.228740 28 H 3.402227 4.084051 3.919635 4.881524 4.129791 29 H 2.641553 2.556138 3.565108 4.162264 5.566427 11 12 13 14 15 11 C 0.000000 12 C 1.394453 0.000000 13 C 2.423967 1.395255 0.000000 14 C 2.792435 2.410183 1.395678 0.000000 15 C 2.425629 2.789521 2.422097 1.393696 0.000000 16 H 3.405972 3.872135 3.403456 2.153457 1.082678 17 H 3.879080 3.398114 2.157315 1.086677 2.145876 18 H 3.408137 2.157887 1.086504 2.158033 3.406494 19 H 2.145479 1.086644 2.156543 3.397925 3.876144 20 H 1.081917 2.155410 3.405285 3.874334 3.405177 21 C 5.187087 6.268397 6.546531 5.813716 4.615477 22 H 4.904294 5.852285 6.127186 5.515721 4.484162 23 C 5.702367 6.942138 7.427728 6.798916 5.520226 24 H 6.211430 7.457473 8.072052 7.577555 6.349838 25 O 6.508999 7.772036 8.157992 7.374640 6.022104 26 C 6.067026 7.242951 7.433301 6.490659 5.136396 27 C 5.443762 6.481160 6.549741 5.583376 4.322237 28 H 5.429854 6.297156 6.138187 5.028835 3.869966 29 H 6.829909 7.976459 8.076373 7.040387 5.699935 16 17 18 19 20 16 H 0.000000 17 H 2.471594 0.000000 18 H 4.301059 2.489742 0.000000 19 H 4.958752 4.300797 2.489103 0.000000 20 H 4.298579 4.960977 4.302949 2.473280 0.000000 21 C 4.310037 6.376299 7.536585 7.103057 5.325874 22 H 4.346835 6.090893 7.055680 6.626968 5.070456 23 C 5.276150 7.464637 8.465379 7.695986 5.597908 24 H 6.216152 8.301624 9.094066 8.104886 5.950319 25 O 5.578516 7.949655 9.213438 8.598644 6.468691 26 C 4.524511 6.952086 8.469626 8.171166 6.236242 27 C 3.723524 5.994198 7.538898 7.433345 5.759845 28 H 3.103817 5.274258 7.064536 7.310776 5.937139 29 H 4.959731 7.403803 9.096377 8.938825 7.047194 21 22 23 24 25 21 C 0.000000 22 H 1.081601 0.000000 23 C 1.423928 2.232053 0.000000 24 H 2.255945 2.740523 1.081878 0.000000 25 O 2.267518 3.302251 1.374035 2.079777 0.000000 26 C 2.233559 3.289406 2.153258 3.158777 1.372100 27 C 1.375579 2.213818 2.233313 3.273224 2.266356 28 H 2.213580 2.712064 3.289440 4.312822 3.300592 29 H 3.275176 4.314706 3.159713 4.091694 2.079105 26 27 28 29 26 C 0.000000 27 C 1.423010 0.000000 28 H 2.231370 1.081556 0.000000 29 H 1.081813 2.257121 2.740972 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393438 1.383173 -0.417473 2 8 0 -0.027426 2.447207 -0.008733 3 7 0 -0.363916 0.192945 -0.555116 4 6 0 0.412846 -0.818518 -1.180515 5 8 0 0.003250 -1.910392 -1.519132 6 6 0 1.792171 -0.273378 -1.314815 7 1 0 2.413516 -0.643139 -2.121156 8 6 0 1.782004 1.057946 -0.852025 9 1 0 2.389400 1.856720 -1.260112 10 6 0 -1.727023 0.039709 -0.163415 11 6 0 -2.628272 1.101493 -0.314315 12 6 0 -3.955792 0.940903 0.081162 13 6 0 -4.398468 -0.271173 0.611866 14 6 0 -3.498323 -1.328659 0.751080 15 6 0 -2.165425 -1.178298 0.372710 16 1 0 -1.472667 -2.004319 0.472549 17 1 0 -3.830903 -2.279136 1.159553 18 1 0 -5.435637 -0.391677 0.912284 19 1 0 -4.647164 1.771278 -0.034062 20 1 0 -2.286957 2.044111 -0.721155 21 6 0 2.034626 0.150819 1.749534 22 1 0 1.372447 0.599586 2.477537 23 6 0 2.936611 0.860553 0.906758 24 1 0 3.380806 1.832020 1.078228 25 8 0 3.749868 -0.052889 0.280492 26 6 0 2.968619 -1.179083 0.217279 27 6 0 2.054442 -1.151637 1.307455 28 1 0 1.414952 -1.969679 1.610149 29 1 0 3.435370 -2.040876 -0.240734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9530860 0.3038703 0.2792298 B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 N,1,B2,2,A1 C,3,B3,1,A2,2,D1,0 O,4,B4,3,A3,1,D2,0 C,4,B5,5,A4,3,D3,0 H,6,B6,4,A5,5,D4,0 C,1,B7,2,A6,3,D5,0 H,8,B8,1,A7,2,D6,0 C,3,B9,1,A8,2,D7,0 C,10,B10,3,A9,1,D8,0 C,11,B11,10,A10,3,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,3,A13,1,D12,0 H,15,B15,10,A14,3,D13,0 H,14,B16,15,A15,10,D14,0 H,13,B17,12,A16,11,D15,0 H,12,B18,11,A17,10,D16,0 H,11,B19,10,A18,3,D17,0 C,1,B20,2,A19,3,D18,0 H,21,B21,1,A20,2,D19,0 C,21,B22,22,A21,1,D20,0 H,23,B23,21,A22,22,D21,0 O,23,B24,21,A23,22,D22,0 C,25,B25,23,A24,21,D23,0 C,21,B26,22,A25,23,D24,0 H,27,B27,21,A26,22,D25,0 H,26,B28,27,A27,21,D26,0 Variables: B1=1.21505689 B2=1.41745313 B3=1.42040153 B4=1.21433899 B5=1.48921173 B6=1.08304137 B7=1.49088014 B8=1.08328427 B9=1.42652432 B10=1.40085896 B11=1.3944535 B12=1.39525518 B13=1.3956784 B14=1.40113075 B15=1.08267824 B16=1.08667667 B17=1.08650436 B18=1.08664366 B19=1.08191654 B20=2.98464634 B21=1.08160123 B22=1.4239279 B23=1.08187767 B24=1.37403506 B25=1.37210015 B26=1.37557921 B27=1.08155621 B28=1.0818131 A1=125.6563943 A2=110.3960874 A3=125.3523242 A4=128.054173 A5=118.2641131 A6=127.7113945 A7=118.1102662 A8=125.0358404 A9=120.2488766 A10=119.6457025 A11=120.6612395 A12=119.4409352 A13=119.8299596 A14=119.8880726 A15=119.2824513 A16=120.290536 A17=119.184871 A18=119.8618424 A19=107.9266934 A20=88.8957518 A21=125.4068466 A22=127.867651 A23=108.2602786 A24=103.2759216 A25=128.1691553 A26=128.1475728 A27=128.0894405 D1=174.4117803 D2=-174.2759664 D3=179.4132663 D4=27.8938918 D5=-179.1730881 D6=-28.54130861 D7=-3.6715442 D8=36.10807016 D9=-179.5657637 D10=-0.70630982 D11=0.25309372 D12=-143.9662875 D13=-1.02637603 D14=179.5794971 D15=-179.6153825 D16=179.656433 D17=-0.55531837 D18=-104.7648898 D19=33.21170843 D20=68.52186587 D21=24.92022843 D22=170.5120312 D23=28.21194129 D24=-169.7923191 D25=-0.37707031 D26=164.0073877 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FTS\RB3LYP\6-31G(d)\C14H11N1O3\BESSELMAN\08-Apr-2 024\0\\#N B3LYP/6-31G(d) OPT=(TS,NoEigenTest,NewEstmFC) Geom=Connectiv ity FREQ\\C14H11O3N endo transition state (B3LYP/6-31G(d))\\0,1\C,0.,0 .,0.\O,0.,0.,1.215056891\N,1.1517195094,0.,-0.8262660236\C,0.781551397 9,-0.1296446217,-2.1914430657\O,1.5538384912,-0.2586432051,-3.11964088 86\C,-0.7054730485,-0.0630532775,-2.2370002114\H,-1.2168730799,-0.5679 409488,-3.0472699569\C,-1.1793152794,0.0170214553,-0.9119480915\H,-2.1 030330378,-0.4262255458,-0.5601208583\C,2.4966131519,0.0747966616,-0.3 565446293\C,2.8646137584,-0.5639357092,0.8346742186\C,4.1807024564,-0. 4750346254,1.2868994851\C,5.1375728169,0.2312727658,0.5573338688\C,4.7 674073748,0.8576957321,-0.6336699145\C,3.4526745003,0.7887622567,-1.09 09608658\H,3.1718351042,1.2672405087,-2.0206812328\H,5.5036346179,1.40 7917738,-1.2134037907\H,6.162757079,0.2914317669,0.9121152768\H,4.4566 475497,-0.9686861041,2.2147771579\H,2.1238552002,-1.1084465088,1.40504 96702\C,-0.7237182632,2.7459759465,-0.9186739061\H,-0.2168750798,3.147 0415619,-0.051426781\C,-1.9312361138,1.9917766821,-0.8930851219\H,-2.7 064482863,2.0047186672,-0.1385403032\O,-2.3742940328,1.8444495074,-2.1 853570445\C,-1.2178019108,1.8913310125,-2.9222334954\C,-0.2677925868,2 .6800050152,-2.2148211828\H,0.67997245,3.0220966915,-2.6078587779\H,-1 .3473272526,1.8033600793,-3.9926557858\\Version=ES64L-G16RevC.01\State =1-A\HF=-820.4691557\RMSD=7.913e-09\RMSF=3.942e-06\Dipole=-0.621152,0. 8266129,-0.2394459\Quadrupole=4.9917223,-0.1156893,-4.876033,1.6135711 ,4.3114969,-2.750571\PG=C01 [X(C14H11N1O3)]\\@ The archive entry for this job was punched. IF YOU PERCEIVE THAT THERE ARE FOUR POSSIBLE WAYS IN WHICH A PROCEDURE CAN GO WRONG AND CIRCUMVENT THESE, THEN A FIFTH WAY WILL DEVELOP. -- MURPHY'S TWELFTH LAW Job cpu time: 0 days 0 hours 4 minutes 11.6 seconds. Elapsed time: 0 days 0 hours 4 minutes 12.3 seconds. File lengths (MBytes): RWF= 52 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 09:36:12 2024. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/128791/Gau-186247.chk" ------------------------------------------------ C14H11O3N endo transition state (B3LYP/6-31G(d)) ------------------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. O,0,0.,0.,1.215056891 N,0,1.1517195094,0.,-0.8262660236 C,0,0.7815513979,-0.1296446217,-2.1914430657 O,0,1.5538384912,-0.2586432051,-3.1196408886 C,0,-0.7054730485,-0.0630532775,-2.2370002114 H,0,-1.2168730799,-0.5679409488,-3.0472699569 C,0,-1.1793152794,0.0170214553,-0.9119480915 H,0,-2.1030330378,-0.4262255458,-0.5601208583 C,0,2.4966131519,0.0747966616,-0.3565446293 C,0,2.8646137584,-0.5639357092,0.8346742186 C,0,4.1807024564,-0.4750346254,1.2868994851 C,0,5.1375728169,0.2312727658,0.5573338688 C,0,4.7674073748,0.8576957321,-0.6336699145 C,0,3.4526745003,0.7887622567,-1.0909608658 H,0,3.1718351042,1.2672405087,-2.0206812328 H,0,5.5036346179,1.407917738,-1.2134037907 H,0,6.162757079,0.2914317669,0.9121152768 H,0,4.4566475497,-0.9686861041,2.2147771579 H,0,2.1238552002,-1.1084465088,1.4050496702 C,0,-0.7237182632,2.7459759465,-0.9186739061 H,0,-0.2168750798,3.1470415619,-0.051426781 C,0,-1.9312361138,1.9917766821,-0.8930851219 H,0,-2.7064482863,2.0047186672,-0.1385403032 O,0,-2.3742940328,1.8444495074,-2.1853570445 C,0,-1.2178019108,1.8913310125,-2.9222334954 C,0,-0.2677925868,2.6800050152,-2.2148211828 H,0,0.67997245,3.0220966915,-2.6078587779 H,0,-1.3473272526,1.8033600793,-3.9926557858 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2151 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4175 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4909 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4204 calculate D2E/DX2 analytically ! ! R5 R(3,10) 1.4265 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.2143 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4892 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.083 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.4095 calculate D2E/DX2 analytically ! ! R10 R(6,26) 2.1335 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0833 calculate D2E/DX2 analytically ! ! R12 R(8,23) 2.1131 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.4009 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.4011 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3945 calculate D2E/DX2 analytically ! ! R16 R(11,20) 1.0819 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.3953 calculate D2E/DX2 analytically ! ! R18 R(12,19) 1.0866 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.3957 calculate D2E/DX2 analytically ! ! R20 R(13,18) 1.0865 calculate D2E/DX2 analytically ! ! R21 R(14,15) 1.3937 calculate D2E/DX2 analytically ! ! R22 R(14,17) 1.0867 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.0827 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.0816 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.4239 calculate D2E/DX2 analytically ! ! R26 R(21,27) 1.3756 calculate D2E/DX2 analytically ! ! R27 R(23,24) 1.0819 calculate D2E/DX2 analytically ! ! R28 R(23,25) 1.374 calculate D2E/DX2 analytically ! ! R29 R(25,26) 1.3721 calculate D2E/DX2 analytically ! ! R30 R(26,27) 1.423 calculate D2E/DX2 analytically ! ! R31 R(26,29) 1.0818 calculate D2E/DX2 analytically ! ! R32 R(27,28) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 125.6564 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 127.7114 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 106.6282 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 110.3961 calculate D2E/DX2 analytically ! ! A5 A(1,3,10) 125.0358 calculate D2E/DX2 analytically ! ! A6 A(4,3,10) 124.5382 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 125.3523 calculate D2E/DX2 analytically ! ! A8 A(3,4,6) 106.5915 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 128.0542 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.2641 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 108.027 calculate D2E/DX2 analytically ! ! A12 A(4,6,26) 106.8924 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 124.8243 calculate D2E/DX2 analytically ! ! A14 A(7,6,26) 94.2072 calculate D2E/DX2 analytically ! ! A15 A(8,6,26) 99.7395 calculate D2E/DX2 analytically ! ! A16 A(1,8,6) 107.9667 calculate D2E/DX2 analytically ! ! A17 A(1,8,9) 118.1103 calculate D2E/DX2 analytically ! ! A18 A(1,8,23) 106.6591 calculate D2E/DX2 analytically ! ! A19 A(6,8,9) 124.6618 calculate D2E/DX2 analytically ! ! A20 A(6,8,23) 100.434 calculate D2E/DX2 analytically ! ! A21 A(9,8,23) 94.362 calculate D2E/DX2 analytically ! ! A22 A(3,10,11) 120.2489 calculate D2E/DX2 analytically ! ! A23 A(3,10,15) 119.83 calculate D2E/DX2 analytically ! ! A24 A(11,10,15) 119.9211 calculate D2E/DX2 analytically ! ! A25 A(10,11,12) 119.6457 calculate D2E/DX2 analytically ! ! A26 A(10,11,20) 119.8618 calculate D2E/DX2 analytically ! ! A27 A(12,11,20) 120.485 calculate D2E/DX2 analytically ! ! A28 A(11,12,13) 120.6612 calculate D2E/DX2 analytically ! ! A29 A(11,12,19) 119.1849 calculate D2E/DX2 analytically ! ! A30 A(13,12,19) 120.1529 calculate D2E/DX2 analytically ! ! A31 A(12,13,14) 119.4409 calculate D2E/DX2 analytically ! ! A32 A(12,13,18) 120.2905 calculate D2E/DX2 analytically ! ! A33 A(14,13,18) 120.2684 calculate D2E/DX2 analytically ! ! A34 A(13,14,15) 120.5302 calculate D2E/DX2 analytically ! ! A35 A(13,14,17) 120.1871 calculate D2E/DX2 analytically ! ! A36 A(15,14,17) 119.2825 calculate D2E/DX2 analytically ! ! A37 A(10,15,14) 119.7957 calculate D2E/DX2 analytically ! ! A38 A(10,15,16) 119.8881 calculate D2E/DX2 analytically ! ! A39 A(14,15,16) 120.3046 calculate D2E/DX2 analytically ! ! A40 A(22,21,23) 125.4068 calculate D2E/DX2 analytically ! ! A41 A(22,21,27) 128.1692 calculate D2E/DX2 analytically ! ! A42 A(23,21,27) 105.8191 calculate D2E/DX2 analytically ! ! A43 A(8,23,21) 101.1315 calculate D2E/DX2 analytically ! ! A44 A(8,23,24) 105.8055 calculate D2E/DX2 analytically ! ! A45 A(8,23,25) 90.3519 calculate D2E/DX2 analytically ! ! A46 A(21,23,24) 127.8677 calculate D2E/DX2 analytically ! ! A47 A(21,23,25) 108.2603 calculate D2E/DX2 analytically ! ! A48 A(24,23,25) 115.2248 calculate D2E/DX2 analytically ! ! A49 A(23,25,26) 103.2759 calculate D2E/DX2 analytically ! ! A50 A(6,26,25) 89.9207 calculate D2E/DX2 analytically ! ! A51 A(6,26,27) 100.8199 calculate D2E/DX2 analytically ! ! A52 A(6,26,29) 105.787 calculate D2E/DX2 analytically ! ! A53 A(25,26,27) 108.3403 calculate D2E/DX2 analytically ! ! A54 A(25,26,29) 115.3213 calculate D2E/DX2 analytically ! ! A55 A(27,26,29) 128.0894 calculate D2E/DX2 analytically ! ! A56 A(21,27,26) 105.886 calculate D2E/DX2 analytically ! ! A57 A(21,27,28) 128.1476 calculate D2E/DX2 analytically ! ! A58 A(26,27,28) 125.4271 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 174.4118 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,10) -3.6715 calculate D2E/DX2 analytically ! ! D3 D(8,1,3,4) -6.2709 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,10) 175.6457 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,6) -176.8692 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) -28.5413 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,23) 75.9275 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,6) 3.832 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,9) 152.1599 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,23) -103.3713 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) -174.276 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,6) 6.2061 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) 3.8189 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,6) -175.699 calculate D2E/DX2 analytically ! ! D15 D(1,3,10,11) 36.1081 calculate D2E/DX2 analytically ! ! D16 D(1,3,10,15) -143.9663 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,11) -141.7109 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,15) 38.2147 calculate D2E/DX2 analytically ! ! D19 D(3,4,6,7) -152.6054 calculate D2E/DX2 analytically ! ! D20 D(3,4,6,8) -3.6459 calculate D2E/DX2 analytically ! ! D21 D(3,4,6,26) 102.8981 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 27.8939 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 176.8534 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,26) -76.6025 calculate D2E/DX2 analytically ! ! D25 D(4,6,8,1) -0.1084 calculate D2E/DX2 analytically ! ! D26 D(4,6,8,9) -145.8413 calculate D2E/DX2 analytically ! ! D27 D(4,6,8,23) 111.3703 calculate D2E/DX2 analytically ! ! D28 D(7,6,8,1) 146.3014 calculate D2E/DX2 analytically ! ! D29 D(7,6,8,9) 0.5685 calculate D2E/DX2 analytically ! ! D30 D(7,6,8,23) -102.2199 calculate D2E/DX2 analytically ! ! D31 D(26,6,8,1) -111.5717 calculate D2E/DX2 analytically ! ! D32 D(26,6,8,9) 102.6955 calculate D2E/DX2 analytically ! ! D33 D(26,6,8,23) -0.0929 calculate D2E/DX2 analytically ! ! D34 D(4,6,26,25) -149.4551 calculate D2E/DX2 analytically ! ! D35 D(4,6,26,27) -40.7867 calculate D2E/DX2 analytically ! ! D36 D(4,6,26,29) 94.1812 calculate D2E/DX2 analytically ! ! D37 D(7,6,26,25) 89.3087 calculate D2E/DX2 analytically ! ! D38 D(7,6,26,27) -162.0229 calculate D2E/DX2 analytically ! ! D39 D(7,6,26,29) -27.055 calculate D2E/DX2 analytically ! ! D40 D(8,6,26,25) -37.1045 calculate D2E/DX2 analytically ! ! D41 D(8,6,26,27) 71.5639 calculate D2E/DX2 analytically ! ! D42 D(8,6,26,29) -153.4682 calculate D2E/DX2 analytically ! ! D43 D(1,8,23,21) 41.03 calculate D2E/DX2 analytically ! ! D44 D(1,8,23,24) -93.8716 calculate D2E/DX2 analytically ! ! D45 D(1,8,23,25) 149.7266 calculate D2E/DX2 analytically ! ! D46 D(6,8,23,21) -71.4584 calculate D2E/DX2 analytically ! ! D47 D(6,8,23,24) 153.6401 calculate D2E/DX2 analytically ! ! D48 D(6,8,23,25) 37.2382 calculate D2E/DX2 analytically ! ! D49 D(9,8,23,21) 162.0988 calculate D2E/DX2 analytically ! ! D50 D(9,8,23,24) 27.1972 calculate D2E/DX2 analytically ! ! D51 D(9,8,23,25) -89.2046 calculate D2E/DX2 analytically ! ! D52 D(3,10,11,12) -179.5658 calculate D2E/DX2 analytically ! ! D53 D(3,10,11,20) -0.5553 calculate D2E/DX2 analytically ! ! D54 D(15,10,11,12) 0.5087 calculate D2E/DX2 analytically ! ! D55 D(15,10,11,20) 179.5191 calculate D2E/DX2 analytically ! ! D56 D(3,10,15,14) -179.7896 calculate D2E/DX2 analytically ! ! D57 D(3,10,15,16) -1.0264 calculate D2E/DX2 analytically ! ! D58 D(11,10,15,14) 0.1362 calculate D2E/DX2 analytically ! ! D59 D(11,10,15,16) 178.8995 calculate D2E/DX2 analytically ! ! D60 D(10,11,12,13) -0.7063 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,19) 179.6564 calculate D2E/DX2 analytically ! ! D62 D(20,11,12,13) -179.7105 calculate D2E/DX2 analytically ! ! D63 D(20,11,12,19) 0.6523 calculate D2E/DX2 analytically ! ! D64 D(11,12,13,14) 0.2531 calculate D2E/DX2 analytically ! ! D65 D(11,12,13,18) -179.6154 calculate D2E/DX2 analytically ! ! D66 D(19,12,13,14) 179.8868 calculate D2E/DX2 analytically ! ! D67 D(19,12,13,18) 0.0184 calculate D2E/DX2 analytically ! ! D68 D(12,13,14,15) 0.4019 calculate D2E/DX2 analytically ! ! D69 D(12,13,14,17) -179.7742 calculate D2E/DX2 analytically ! ! D70 D(18,13,14,15) -179.7296 calculate D2E/DX2 analytically ! ! D71 D(18,13,14,17) 0.0943 calculate D2E/DX2 analytically ! ! D72 D(13,14,15,10) -0.595 calculate D2E/DX2 analytically ! ! D73 D(13,14,15,16) -179.353 calculate D2E/DX2 analytically ! ! D74 D(17,14,15,10) 179.5795 calculate D2E/DX2 analytically ! ! D75 D(17,14,15,16) 0.8215 calculate D2E/DX2 analytically ! ! D76 D(22,21,23,8) -95.387 calculate D2E/DX2 analytically ! ! D77 D(22,21,23,24) 24.9202 calculate D2E/DX2 analytically ! ! D78 D(22,21,23,25) 170.512 calculate D2E/DX2 analytically ! ! D79 D(27,21,23,8) 76.2867 calculate D2E/DX2 analytically ! ! D80 D(27,21,23,24) -163.4061 calculate D2E/DX2 analytically ! ! D81 D(27,21,23,25) -17.8143 calculate D2E/DX2 analytically ! ! D82 D(22,21,27,26) 171.4706 calculate D2E/DX2 analytically ! ! D83 D(22,21,27,28) -0.3771 calculate D2E/DX2 analytically ! ! D84 D(23,21,27,26) 0.1049 calculate D2E/DX2 analytically ! ! D85 D(23,21,27,28) -171.7427 calculate D2E/DX2 analytically ! ! D86 D(8,23,25,26) -73.6369 calculate D2E/DX2 analytically ! ! D87 D(21,23,25,26) 28.2119 calculate D2E/DX2 analytically ! ! D88 D(24,23,25,26) 178.6662 calculate D2E/DX2 analytically ! ! D89 D(23,25,26,6) 73.2211 calculate D2E/DX2 analytically ! ! D90 D(23,25,26,27) -28.1586 calculate D2E/DX2 analytically ! ! D91 D(23,25,26,29) -179.3019 calculate D2E/DX2 analytically ! ! D92 D(6,26,27,21) -75.8781 calculate D2E/DX2 analytically ! ! D93 D(6,26,27,28) 96.2559 calculate D2E/DX2 analytically ! ! D94 D(25,26,27,21) 17.6692 calculate D2E/DX2 analytically ! ! D95 D(25,26,27,28) -170.1969 calculate D2E/DX2 analytically ! ! D96 D(29,26,27,21) 164.0074 calculate D2E/DX2 analytically ! ! D97 D(29,26,27,28) -23.8587 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.000000 2 8 0 -0.000000 0.000000 1.215057 3 7 0 1.151720 -0.000000 -0.826266 4 6 0 0.781551 -0.129645 -2.191443 5 8 0 1.553838 -0.258643 -3.119641 6 6 0 -0.705473 -0.063053 -2.237000 7 1 0 -1.216873 -0.567941 -3.047270 8 6 0 -1.179315 0.017021 -0.911948 9 1 0 -2.103033 -0.426226 -0.560121 10 6 0 2.496613 0.074797 -0.356545 11 6 0 2.864614 -0.563936 0.834674 12 6 0 4.180702 -0.475035 1.286899 13 6 0 5.137573 0.231273 0.557334 14 6 0 4.767407 0.857696 -0.633670 15 6 0 3.452675 0.788762 -1.090961 16 1 0 3.171835 1.267241 -2.020681 17 1 0 5.503635 1.407918 -1.213404 18 1 0 6.162757 0.291432 0.912115 19 1 0 4.456648 -0.968686 2.214777 20 1 0 2.123855 -1.108447 1.405050 21 6 0 -0.723718 2.745976 -0.918674 22 1 0 -0.216875 3.147042 -0.051427 23 6 0 -1.931236 1.991777 -0.893085 24 1 0 -2.706448 2.004719 -0.138540 25 8 0 -2.374294 1.844450 -2.185357 26 6 0 -1.217802 1.891331 -2.922233 27 6 0 -0.267793 2.680005 -2.214821 28 1 0 0.679972 3.022097 -2.607859 29 1 0 -1.347327 1.803360 -3.992656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.215057 0.000000 3 N 1.417453 2.343813 0.000000 4 C 2.330247 3.497409 1.420402 0.000000 5 O 3.494777 4.612040 2.342683 1.214339 0.000000 6 C 2.346452 3.523970 2.333090 1.489212 2.433475 7 H 3.330044 4.468866 3.296308 2.217711 2.788861 8 C 1.490880 2.432123 2.332671 2.345979 3.524206 9 H 2.217691 2.784901 3.293314 3.327161 4.466759 10 C 2.523053 2.951034 1.426524 2.519938 2.938487 11 C 3.036563 2.944270 2.451684 3.699344 4.177074 12 C 4.400005 4.208217 3.723690 4.875694 5.134670 13 C 5.172887 5.184664 4.225501 5.163425 5.157840 14 C 4.885218 5.184747 3.721012 4.391873 4.213465 15 C 3.705847 4.226207 2.446754 3.031407 2.969542 16 H 3.968575 4.704938 2.667095 2.773789 2.480715 17 H 5.809008 6.178159 4.590346 5.061495 4.691701 18 H 6.236703 6.177077 5.312005 6.226295 6.148152 19 H 5.070039 4.668994 4.594436 5.798715 6.114448 20 H 2.777333 2.403229 2.674410 3.961640 4.638956 21 C 2.984646 3.552036 3.326588 3.486398 4.365691 22 H 3.154925 3.399248 3.518138 4.038960 4.914067 23 C 2.914524 3.484410 3.671002 3.680405 4.708257 24 H 3.370898 3.629874 4.401968 4.575594 5.670962 25 O 3.716860 4.538952 4.204984 3.722425 4.552594 26 C 3.687767 4.709283 3.685762 2.935270 3.513310 27 C 3.487058 4.360987 3.335495 2.999300 3.573890 28 H 4.049242 4.920378 3.539730 3.180754 3.433485 29 H 4.583525 5.673418 4.418525 3.393081 3.664802 6 7 8 9 10 6 C 0.000000 7 H 1.083041 0.000000 8 C 1.409504 2.214315 0.000000 9 H 2.212915 2.644102 1.083284 0.000000 10 C 3.715975 4.630669 3.718099 4.631329 0.000000 11 C 4.736200 5.632765 4.443148 5.161582 1.400859 12 C 6.038403 6.922967 5.814365 6.549748 2.416481 13 C 6.483526 7.349210 6.489050 7.355772 2.798987 14 C 5.776752 6.608292 6.012294 6.989765 2.417899 15 C 4.396497 5.241418 4.699251 5.711731 1.401131 16 H 4.104874 4.866470 4.660992 5.729337 2.155736 17 H 6.462548 7.241016 6.832810 7.851895 3.399058 18 H 7.564071 8.418681 7.570240 8.426494 3.885491 19 H 6.876480 7.748456 6.520131 7.143090 3.397394 20 H 4.728898 5.592474 4.188806 4.711041 2.154583 21 C 3.103057 3.969404 2.766732 3.477633 4.221578 22 H 3.914099 4.876081 3.385825 4.072419 4.110329 23 C 2.744254 3.420962 2.113149 2.446858 4.854744 24 H 3.561336 4.159101 2.623211 2.539947 5.553735 25 O 2.534995 2.811075 2.527655 2.805520 5.495631 26 C 2.133458 2.462449 2.748775 3.425533 4.866152 27 C 2.777845 3.484663 3.101586 3.969233 4.228740 28 H 3.402227 4.084051 3.919635 4.881524 4.129791 29 H 2.641553 2.556138 3.565108 4.162264 5.566427 11 12 13 14 15 11 C 0.000000 12 C 1.394453 0.000000 13 C 2.423967 1.395255 0.000000 14 C 2.792435 2.410183 1.395678 0.000000 15 C 2.425629 2.789521 2.422097 1.393696 0.000000 16 H 3.405972 3.872135 3.403456 2.153457 1.082678 17 H 3.879080 3.398114 2.157315 1.086677 2.145876 18 H 3.408137 2.157887 1.086504 2.158033 3.406494 19 H 2.145479 1.086644 2.156543 3.397925 3.876144 20 H 1.081917 2.155410 3.405285 3.874334 3.405177 21 C 5.187087 6.268397 6.546531 5.813716 4.615477 22 H 4.904294 5.852285 6.127186 5.515721 4.484162 23 C 5.702367 6.942138 7.427728 6.798916 5.520226 24 H 6.211430 7.457473 8.072052 7.577555 6.349838 25 O 6.508999 7.772036 8.157992 7.374640 6.022104 26 C 6.067026 7.242951 7.433301 6.490659 5.136396 27 C 5.443762 6.481160 6.549741 5.583376 4.322237 28 H 5.429854 6.297156 6.138187 5.028835 3.869966 29 H 6.829909 7.976459 8.076373 7.040387 5.699935 16 17 18 19 20 16 H 0.000000 17 H 2.471594 0.000000 18 H 4.301059 2.489742 0.000000 19 H 4.958752 4.300797 2.489103 0.000000 20 H 4.298579 4.960977 4.302949 2.473280 0.000000 21 C 4.310037 6.376299 7.536585 7.103057 5.325874 22 H 4.346835 6.090893 7.055680 6.626968 5.070456 23 C 5.276150 7.464637 8.465379 7.695986 5.597908 24 H 6.216152 8.301624 9.094066 8.104886 5.950319 25 O 5.578516 7.949655 9.213438 8.598644 6.468691 26 C 4.524511 6.952086 8.469626 8.171166 6.236242 27 C 3.723524 5.994198 7.538898 7.433345 5.759845 28 H 3.103817 5.274258 7.064536 7.310776 5.937139 29 H 4.959731 7.403803 9.096377 8.938825 7.047194 21 22 23 24 25 21 C 0.000000 22 H 1.081601 0.000000 23 C 1.423928 2.232053 0.000000 24 H 2.255945 2.740523 1.081878 0.000000 25 O 2.267518 3.302251 1.374035 2.079777 0.000000 26 C 2.233559 3.289406 2.153258 3.158777 1.372100 27 C 1.375579 2.213818 2.233313 3.273224 2.266356 28 H 2.213580 2.712064 3.289440 4.312822 3.300592 29 H 3.275176 4.314706 3.159713 4.091694 2.079105 26 27 28 29 26 C 0.000000 27 C 1.423010 0.000000 28 H 2.231370 1.081556 0.000000 29 H 1.081813 2.257121 2.740972 0.000000 Stoichiometry C14H11NO3 Framework group C1[X(C14H11NO3)] Deg. of freedom 81 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393438 1.383173 -0.417473 2 8 0 -0.027426 2.447207 -0.008733 3 7 0 -0.363916 0.192945 -0.555116 4 6 0 0.412846 -0.818518 -1.180515 5 8 0 0.003250 -1.910392 -1.519132 6 6 0 1.792171 -0.273378 -1.314815 7 1 0 2.413516 -0.643139 -2.121156 8 6 0 1.782004 1.057946 -0.852025 9 1 0 2.389400 1.856720 -1.260112 10 6 0 -1.727023 0.039709 -0.163415 11 6 0 -2.628272 1.101493 -0.314315 12 6 0 -3.955792 0.940903 0.081162 13 6 0 -4.398468 -0.271173 0.611866 14 6 0 -3.498323 -1.328659 0.751080 15 6 0 -2.165425 -1.178298 0.372710 16 1 0 -1.472667 -2.004319 0.472549 17 1 0 -3.830903 -2.279136 1.159553 18 1 0 -5.435637 -0.391677 0.912284 19 1 0 -4.647164 1.771278 -0.034062 20 1 0 -2.286957 2.044111 -0.721155 21 6 0 2.034626 0.150819 1.749534 22 1 0 1.372447 0.599586 2.477537 23 6 0 2.936611 0.860553 0.906758 24 1 0 3.380806 1.832020 1.078228 25 8 0 3.749868 -0.052889 0.280492 26 6 0 2.968619 -1.179083 0.217279 27 6 0 2.054442 -1.151637 1.307455 28 1 0 1.414952 -1.969679 1.610149 29 1 0 3.435370 -2.040876 -0.240734 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9530860 0.3038703 0.2792298 Standard basis: 6-31G(d) (6D, 7F) There are 292 symmetry adapted cartesian basis functions of A symmetry. There are 292 symmetry adapted basis functions of A symmetry. 292 basis functions, 548 primitive gaussians, 292 cartesian basis functions 63 alpha electrons 63 beta electrons nuclear repulsion energy 1291.5763146821 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 292 RedAO= T EigKep= 4.59D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Initial guess from the checkpoint file: "/scratch/webmo-1704971/128791/Gau-186247.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(RB3LYP) = -820.469155665 A.U. after 1 cycles NFock= 1 Conv=0.66D-08 -V/T= 2.0093 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 292 NBasis= 292 NAE= 63 NBE= 63 NFC= 0 NFV= 0 NROrb= 292 NOA= 63 NOB= 63 NVA= 229 NVB= 229 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. IDoAtm=11111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.60D-14 1.11D-09 XBig12= 2.29D+02 7.74D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.60D-14 1.11D-09 XBig12= 4.87D+01 1.24D+00. 87 vectors produced by pass 2 Test12= 1.60D-14 1.11D-09 XBig12= 6.22D-01 7.50D-02. 87 vectors produced by pass 3 Test12= 1.60D-14 1.11D-09 XBig12= 3.48D-03 8.44D-03. 87 vectors produced by pass 4 Test12= 1.60D-14 1.11D-09 XBig12= 6.72D-06 2.93D-04. 80 vectors produced by pass 5 Test12= 1.60D-14 1.11D-09 XBig12= 7.58D-09 8.57D-06. 13 vectors produced by pass 6 Test12= 1.60D-14 1.11D-09 XBig12= 7.00D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 1.60D-14 1.11D-09 XBig12= 6.47D-15 7.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 531 with 90 vectors. Isotropic polarizability for W= 0.000000 153.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22100 -19.13624 -19.13551 -14.38488 -10.30365 Alpha occ. eigenvalues -- -10.30300 -10.27991 -10.27948 -10.23195 -10.21674 Alpha occ. eigenvalues -- -10.21597 -10.21288 -10.21196 -10.18885 -10.18828 Alpha occ. eigenvalues -- -10.18790 -10.18675 -10.18636 -1.12627 -1.06094 Alpha occ. eigenvalues -- -1.04221 -0.95447 -0.85615 -0.83019 -0.80706 Alpha occ. eigenvalues -- -0.76584 -0.74393 -0.73369 -0.67055 -0.63115 Alpha occ. eigenvalues -- -0.61737 -0.61038 -0.60021 -0.58025 -0.56398 Alpha occ. eigenvalues -- -0.55885 -0.50476 -0.49772 -0.48372 -0.46629 Alpha occ. eigenvalues -- -0.46523 -0.45618 -0.44620 -0.43271 -0.43036 Alpha occ. eigenvalues -- -0.42400 -0.42299 -0.42287 -0.41264 -0.41116 Alpha occ. eigenvalues -- -0.39034 -0.38860 -0.36500 -0.36042 -0.34679 Alpha occ. eigenvalues -- -0.30607 -0.29690 -0.27993 -0.27753 -0.26233 Alpha occ. eigenvalues -- -0.25411 -0.24623 -0.22805 Alpha virt. eigenvalues -- -0.05666 -0.02394 0.00065 0.00425 0.00661 Alpha virt. eigenvalues -- 0.07489 0.08726 0.09389 0.11717 0.11903 Alpha virt. eigenvalues -- 0.13018 0.13241 0.13942 0.15382 0.16168 Alpha virt. eigenvalues -- 0.17015 0.17413 0.18159 0.19052 0.19208 Alpha virt. eigenvalues -- 0.20058 0.20720 0.22985 0.23508 0.25737 Alpha virt. eigenvalues -- 0.26300 0.30446 0.30857 0.31426 0.33351 Alpha virt. eigenvalues -- 0.33971 0.35880 0.36514 0.38859 0.40814 Alpha virt. eigenvalues -- 0.43833 0.44304 0.47362 0.49511 0.50308 Alpha virt. eigenvalues -- 0.51804 0.52848 0.52948 0.54084 0.54839 Alpha virt. eigenvalues -- 0.55505 0.56172 0.56496 0.57216 0.58144 Alpha virt. eigenvalues -- 0.59627 0.59664 0.60630 0.60727 0.61419 Alpha virt. eigenvalues -- 0.61851 0.61958 0.62350 0.64273 0.65934 Alpha virt. eigenvalues -- 0.66652 0.67365 0.68312 0.69798 0.70882 Alpha virt. eigenvalues -- 0.72117 0.73796 0.76636 0.76727 0.77427 Alpha virt. eigenvalues -- 0.79774 0.80194 0.81190 0.82669 0.83135 Alpha virt. eigenvalues -- 0.84360 0.84722 0.85091 0.86681 0.87388 Alpha virt. eigenvalues -- 0.88399 0.89084 0.90007 0.91450 0.91707 Alpha virt. eigenvalues -- 0.92858 0.93807 0.95787 0.96389 0.96952 Alpha virt. eigenvalues -- 0.99319 1.01231 1.02956 1.04023 1.05814 Alpha virt. eigenvalues -- 1.06665 1.08417 1.08585 1.10256 1.11299 Alpha virt. eigenvalues -- 1.12523 1.15751 1.16236 1.17445 1.19083 Alpha virt. eigenvalues -- 1.20116 1.22717 1.26130 1.27712 1.28442 Alpha virt. eigenvalues -- 1.30212 1.35966 1.37002 1.39884 1.40417 Alpha virt. eigenvalues -- 1.41401 1.42286 1.43517 1.45661 1.46266 Alpha virt. eigenvalues -- 1.47856 1.48436 1.49480 1.51261 1.51483 Alpha virt. eigenvalues -- 1.52400 1.54721 1.57392 1.59068 1.62246 Alpha virt. eigenvalues -- 1.66147 1.66878 1.67802 1.74434 1.74990 Alpha virt. eigenvalues -- 1.75623 1.79234 1.80016 1.80814 1.81803 Alpha virt. eigenvalues -- 1.82253 1.86674 1.87542 1.88822 1.89760 Alpha virt. eigenvalues -- 1.90675 1.92450 1.94001 1.94837 1.97549 Alpha virt. eigenvalues -- 1.98176 1.98813 2.00707 2.02076 2.03406 Alpha virt. eigenvalues -- 2.06415 2.07354 2.07718 2.08789 2.12073 Alpha virt. eigenvalues -- 2.15203 2.16039 2.16928 2.17117 2.17895 Alpha virt. eigenvalues -- 2.18555 2.22602 2.24683 2.25365 2.25814 Alpha virt. eigenvalues -- 2.28204 2.30809 2.31330 2.32517 2.35326 Alpha virt. eigenvalues -- 2.37536 2.40521 2.42111 2.42318 2.44507 Alpha virt. eigenvalues -- 2.45054 2.47531 2.55778 2.56604 2.58478 Alpha virt. eigenvalues -- 2.60985 2.61947 2.62943 2.64278 2.67246 Alpha virt. eigenvalues -- 2.68586 2.69478 2.71621 2.73779 2.74191 Alpha virt. eigenvalues -- 2.75174 2.77715 2.78787 2.79911 2.81964 Alpha virt. eigenvalues -- 2.85732 2.90283 2.93590 2.94601 2.99121 Alpha virt. eigenvalues -- 2.99985 3.05506 3.08139 3.16990 3.32388 Alpha virt. eigenvalues -- 3.43315 3.99993 4.06132 4.07007 4.09267 Alpha virt. eigenvalues -- 4.12079 4.16008 4.18282 4.20134 4.33254 Alpha virt. eigenvalues -- 4.36021 4.38403 4.43703 4.50066 4.56401 Alpha virt. eigenvalues -- 4.62319 4.64920 4.77147 4.98772 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.346071 0.578243 0.222259 -0.033274 0.000086 -0.029142 2 O 0.578243 8.058647 -0.083702 0.000045 -0.000020 0.004078 3 N 0.222259 -0.083702 7.494645 0.216262 -0.084760 -0.112209 4 C -0.033274 0.000045 0.216262 4.352682 0.582794 0.343591 5 O 0.000086 -0.000020 -0.084760 0.582794 8.053978 -0.071829 6 C -0.029142 0.004078 -0.112209 0.343591 -0.071829 5.408996 7 H 0.002930 -0.000043 0.003727 -0.027770 0.000763 0.358700 8 C 0.353312 -0.069734 -0.112564 -0.024702 0.004256 0.353166 9 H -0.028114 0.000843 0.003870 0.002511 -0.000045 -0.027803 10 C -0.020556 0.000287 0.189006 -0.017361 0.001904 0.005912 11 C -0.001662 -0.003521 -0.055432 0.002774 -0.000004 -0.000550 12 C 0.000106 0.000177 0.004924 -0.000051 -0.000007 0.000002 13 C 0.000011 0.000003 0.000313 0.000011 0.000004 0.000000 14 C -0.000059 -0.000007 0.004907 0.000058 0.000037 -0.000005 15 C 0.003380 0.000070 -0.055595 -0.001429 -0.002105 0.000550 16 H -0.000070 0.000002 -0.011544 0.003996 0.008811 -0.000135 17 H 0.000001 -0.000000 -0.000116 -0.000006 -0.000004 -0.000000 18 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000000 19 H -0.000005 -0.000005 -0.000117 0.000001 -0.000000 -0.000000 20 H 0.003830 0.011728 -0.011375 -0.000101 0.000003 -0.000025 21 C -0.003583 -0.001399 0.003634 -0.000454 0.000099 -0.034313 22 H 0.001318 0.000378 -0.000286 -0.000147 0.000002 0.000045 23 C -0.012623 -0.000585 -0.002626 0.000487 0.000022 -0.024801 24 H -0.000054 0.000382 -0.000016 -0.000048 0.000000 0.001431 25 O 0.001071 0.000014 0.000087 0.001239 0.000014 -0.045357 26 C -0.000140 0.000017 -0.002170 -0.012075 -0.000666 0.138431 27 C -0.001086 0.000072 0.003487 -0.003419 -0.001220 -0.009136 28 H -0.000192 0.000001 -0.000181 0.001145 0.000187 0.000434 29 H -0.000050 0.000000 -0.000016 0.000122 0.000366 -0.015500 7 8 9 10 11 12 1 C 0.002930 0.353312 -0.028114 -0.020556 -0.001662 0.000106 2 O -0.000043 -0.069734 0.000843 0.000287 -0.003521 0.000177 3 N 0.003727 -0.112564 0.003870 0.189006 -0.055432 0.004924 4 C -0.027770 -0.024702 0.002511 -0.017361 0.002774 -0.000051 5 O 0.000763 0.004256 -0.000045 0.001904 -0.000004 -0.000007 6 C 0.358700 0.353166 -0.027803 0.005912 -0.000550 0.000002 7 H 0.527758 -0.028109 -0.003269 -0.000067 0.000004 -0.000000 8 C -0.028109 5.392554 0.358800 0.005619 0.000702 -0.000004 9 H -0.003269 0.358800 0.528728 -0.000043 -0.000005 -0.000000 10 C -0.000067 0.005619 -0.000043 4.579072 0.537996 -0.008633 11 C 0.000004 0.000702 -0.000005 0.537996 4.964342 0.519256 12 C -0.000000 -0.000004 -0.000000 -0.008633 0.519256 4.874149 13 C -0.000000 0.000000 0.000000 -0.038501 -0.036165 0.545563 14 C 0.000000 0.000002 -0.000000 -0.008676 -0.043123 -0.023820 15 C -0.000001 -0.000516 0.000002 0.533519 -0.066363 -0.043518 16 H 0.000002 0.000008 0.000000 -0.035585 0.005981 0.000199 17 H -0.000000 -0.000000 0.000000 0.003715 0.000743 0.004674 18 H -0.000000 0.000000 -0.000000 0.000535 0.004793 -0.043185 19 H 0.000000 -0.000000 0.000000 0.003640 -0.039165 0.358287 20 H 0.000001 0.000170 -0.000001 -0.033521 0.349999 -0.040926 21 C 0.000800 -0.011123 0.000568 0.000162 -0.000014 -0.000001 22 H 0.000005 0.000542 -0.000054 0.000198 0.000006 -0.000000 23 C 0.000823 0.140213 -0.011280 -0.000009 -0.000002 0.000000 24 H -0.000052 -0.015706 -0.001829 0.000001 -0.000000 -0.000000 25 O -0.000625 -0.045658 -0.000633 0.000001 -0.000000 -0.000000 26 C -0.010090 -0.024952 0.000809 0.000065 0.000000 -0.000000 27 C 0.000443 -0.031571 0.000830 0.000207 -0.000005 -0.000000 28 H -0.000053 0.000156 0.000005 0.000025 0.000001 -0.000000 29 H -0.001714 0.001369 -0.000051 0.000001 0.000000 -0.000000 13 14 15 16 17 18 1 C 0.000011 -0.000059 0.003380 -0.000070 0.000001 0.000000 2 O 0.000003 -0.000007 0.000070 0.000002 -0.000000 0.000000 3 N 0.000313 0.004907 -0.055595 -0.011544 -0.000116 0.000004 4 C 0.000011 0.000058 -0.001429 0.003996 -0.000006 0.000000 5 O 0.000004 0.000037 -0.002105 0.008811 -0.000004 0.000000 6 C 0.000000 -0.000005 0.000550 -0.000135 -0.000000 0.000000 7 H -0.000000 0.000000 -0.000001 0.000002 -0.000000 -0.000000 8 C 0.000000 0.000002 -0.000516 0.000008 -0.000000 0.000000 9 H 0.000000 -0.000000 0.000002 0.000000 0.000000 -0.000000 10 C -0.038501 -0.008676 0.533519 -0.035585 0.003715 0.000535 11 C -0.036165 -0.043123 -0.066363 0.005981 0.000743 0.004793 12 C 0.545563 -0.023820 -0.043518 0.000199 0.004674 -0.043185 13 C 4.856761 0.546047 -0.036777 0.004714 -0.042698 0.359913 14 C 0.546047 4.866241 0.526057 -0.041026 0.357818 -0.043403 15 C -0.036777 0.526057 4.964429 0.348293 -0.039598 0.004878 16 H 0.004714 -0.041026 0.348293 0.573003 -0.005685 -0.000158 17 H -0.042698 0.357818 -0.039598 -0.005685 0.595384 -0.005556 18 H 0.359913 -0.043403 0.004878 -0.000158 -0.005556 0.598719 19 H -0.043065 0.004687 0.000763 0.000014 -0.000192 -0.005556 20 H 0.004583 0.000204 0.005801 -0.000147 0.000013 -0.000150 21 C 0.000000 0.000001 -0.000039 0.000084 -0.000000 0.000000 22 H -0.000000 -0.000001 0.000029 0.000003 0.000000 -0.000000 23 C -0.000000 -0.000000 0.000016 0.000003 0.000000 0.000000 24 H 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 O 0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 26 C -0.000000 -0.000000 -0.000003 -0.000025 0.000000 0.000000 27 C 0.000000 0.000002 -0.000214 0.000243 -0.000000 0.000000 28 H 0.000000 -0.000000 0.000203 0.000849 -0.000001 -0.000000 29 H 0.000000 0.000000 -0.000001 0.000002 -0.000000 0.000000 19 20 21 22 23 24 1 C -0.000005 0.003830 -0.003583 0.001318 -0.012623 -0.000054 2 O -0.000005 0.011728 -0.001399 0.000378 -0.000585 0.000382 3 N -0.000117 -0.011375 0.003634 -0.000286 -0.002626 -0.000016 4 C 0.000001 -0.000101 -0.000454 -0.000147 0.000487 -0.000048 5 O -0.000000 0.000003 0.000099 0.000002 0.000022 0.000000 6 C -0.000000 -0.000025 -0.034313 0.000045 -0.024801 0.001431 7 H 0.000000 0.000001 0.000800 0.000005 0.000823 -0.000052 8 C -0.000000 0.000170 -0.011123 0.000542 0.140213 -0.015706 9 H 0.000000 -0.000001 0.000568 -0.000054 -0.011280 -0.001829 10 C 0.003640 -0.033521 0.000162 0.000198 -0.000009 0.000001 11 C -0.039165 0.349999 -0.000014 0.000006 -0.000002 -0.000000 12 C 0.358287 -0.040926 -0.000001 -0.000000 0.000000 -0.000000 13 C -0.043065 0.004583 0.000000 -0.000000 -0.000000 0.000000 14 C 0.004687 0.000204 0.000001 -0.000001 -0.000000 0.000000 15 C 0.000763 0.005801 -0.000039 0.000029 0.000016 0.000000 16 H 0.000014 -0.000147 0.000084 0.000003 0.000003 0.000000 17 H -0.000192 0.000013 -0.000000 0.000000 0.000000 -0.000000 18 H -0.005556 -0.000150 0.000000 -0.000000 0.000000 0.000000 19 H 0.592972 -0.005500 -0.000000 -0.000000 -0.000000 -0.000000 20 H -0.005500 0.552930 0.000003 0.000001 0.000001 -0.000000 21 C -0.000000 0.000003 4.947002 0.368321 0.463750 -0.044635 22 H -0.000000 0.000001 0.368321 0.526921 -0.040003 -0.000830 23 C -0.000000 0.000001 0.463750 -0.040003 4.898793 0.379069 24 H -0.000000 -0.000000 -0.044635 -0.000830 0.379069 0.532295 25 O 0.000000 -0.000000 -0.052186 0.002874 0.278962 -0.035318 26 C -0.000000 -0.000000 -0.052020 0.005842 -0.094347 0.006068 27 C 0.000000 -0.000001 0.571097 -0.037678 -0.051807 0.005357 28 H 0.000000 -0.000000 -0.038254 -0.002561 0.005898 -0.000104 29 H 0.000000 0.000000 0.005413 -0.000101 0.006029 -0.000215 25 26 27 28 29 1 C 0.001071 -0.000140 -0.001086 -0.000192 -0.000050 2 O 0.000014 0.000017 0.000072 0.000001 0.000000 3 N 0.000087 -0.002170 0.003487 -0.000181 -0.000016 4 C 0.001239 -0.012075 -0.003419 0.001145 0.000122 5 O 0.000014 -0.000666 -0.001220 0.000187 0.000366 6 C -0.045357 0.138431 -0.009136 0.000434 -0.015500 7 H -0.000625 -0.010090 0.000443 -0.000053 -0.001714 8 C -0.045658 -0.024952 -0.031571 0.000156 0.001369 9 H -0.000633 0.000809 0.000830 0.000005 -0.000051 10 C 0.000001 0.000065 0.000207 0.000025 0.000001 11 C -0.000000 0.000000 -0.000005 0.000001 0.000000 12 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 13 C 0.000000 -0.000000 0.000000 0.000000 0.000000 14 C 0.000000 -0.000000 0.000002 -0.000000 0.000000 15 C -0.000000 -0.000003 -0.000214 0.000203 -0.000001 16 H 0.000000 -0.000025 0.000243 0.000849 0.000002 17 H -0.000000 0.000000 -0.000000 -0.000001 -0.000000 18 H -0.000000 0.000000 0.000000 -0.000000 0.000000 19 H 0.000000 -0.000000 0.000000 0.000000 0.000000 20 H -0.000000 -0.000000 -0.000001 -0.000000 0.000000 21 C -0.052186 -0.052020 0.571097 -0.038254 0.005413 22 H 0.002874 0.005842 -0.037678 -0.002561 -0.000101 23 C 0.278962 -0.094347 -0.051807 0.005898 0.006029 24 H -0.035318 0.006068 0.005357 -0.000104 -0.000215 25 O 8.074110 0.281132 -0.053121 0.002890 -0.035415 26 C 0.281132 4.892401 0.464882 -0.040423 0.379077 27 C -0.053121 0.464882 4.947044 0.367458 -0.045172 28 H 0.002890 -0.040423 0.367458 0.533581 -0.000865 29 H -0.035415 0.379077 -0.045172 -0.000865 0.533090 Mulliken charges: 1 1 C 0.617992 2 O -0.495972 3 N -0.614417 4 C 0.613119 5 O -0.492667 6 C -0.244532 7 H 0.175836 8 C -0.246228 9 H 0.176160 10 C 0.301086 11 C -0.140587 12 C -0.147193 13 C -0.120718 14 C -0.145940 15 C -0.141831 16 H 0.148168 17 H 0.131510 18 H 0.129169 19 H 0.133241 20 H 0.162480 21 C -0.122914 22 H 0.175180 23 C 0.064015 24 H 0.174203 25 O -0.374083 26 C 0.068188 27 C -0.126694 28 H 0.169799 29 H 0.173630 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.617992 2 O -0.495972 3 N -0.614417 4 C 0.613119 5 O -0.492667 6 C -0.068696 8 C -0.070069 10 C 0.301086 11 C 0.021893 12 C -0.013952 13 C 0.008451 14 C -0.014430 15 C 0.006337 21 C 0.052266 23 C 0.238218 25 O -0.374083 26 C 0.241818 27 C 0.043106 APT charges: 1 1 C 1.024585 2 O -0.704730 3 N -0.938931 4 C 1.045751 5 O -0.705604 6 C -0.159102 7 H 0.021031 8 C -0.142702 9 H 0.017580 10 C 0.431940 11 C -0.102486 12 C 0.018802 13 C -0.045029 14 C 0.012559 15 C -0.096197 16 H 0.053604 17 H 0.010847 18 H 0.013421 19 H 0.010357 20 H 0.076729 21 C -0.110378 22 H 0.088485 23 C 0.377749 24 H 0.035790 25 O -0.634830 26 C 0.389953 27 C -0.111717 28 H 0.087947 29 H 0.034575 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.024585 2 O -0.704730 3 N -0.938931 4 C 1.045751 5 O -0.705604 6 C -0.138071 8 C -0.125122 10 C 0.431940 11 C -0.025757 12 C 0.029159 13 C -0.031607 14 C 0.023406 15 C -0.042593 21 C -0.021893 23 C 0.413539 25 O -0.634830 26 C 0.424528 27 C -0.023771 Electronic spatial extent (au): = 4083.8842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1519 Y= -0.4450 Z= 1.5649 Tot= 2.6977 Quadrupole moment (field-independent basis, Debye-Ang): XX= -90.8253 YY= -104.7382 ZZ= -100.9818 XY= -0.1443 XZ= -2.9024 YZ= -5.9861 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.0231 YY= -5.8898 ZZ= -2.1334 XY= -0.1443 XZ= -2.9024 YZ= -5.9861 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.3689 YYY= -13.1210 ZZZ= -2.5076 XYY= 16.5642 XXY= 6.3519 XXZ= 0.4381 XZZ= 17.1461 YZZ= 9.8036 YYZ= 10.2734 XYZ= 13.0815 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3731.9356 YYYY= -973.4845 ZZZZ= -592.5937 XXXY= -13.6165 XXXZ= -78.5362 YYYX= -1.0400 YYYZ= -28.8020 ZZZX= -4.1755 ZZZY= 8.4902 XXYY= -700.1106 XXZZ= -763.0790 YYZZ= -258.4686 XXYZ= 1.7841 YYXZ= -3.0079 ZZXY= 9.6052 N-N= 1.291576314682D+03 E-N=-4.493290653201D+03 KE= 8.129392522294D+02 Exact polarizability: 197.835 -2.105 154.510 -9.485 -4.829 107.155 Approx polarizability: 282.394 -6.691 311.100 -15.544 -1.271 190.580 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -506.6898 -4.0313 -1.2402 -0.0006 0.0003 0.0006 Low frequencies --- 4.3500 40.6995 47.9832 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 32.5626043 17.8214203 32.8231513 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 -- -506.6898 40.6972 47.9831 Red. masses -- 9.9378 5.8118 4.1007 Frc consts -- 1.5032 0.0057 0.0056 IR Inten -- 27.6699 0.7898 0.6413 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.04 0.03 0.02 -0.12 0.00 0.03 -0.01 2 8 -0.01 0.00 -0.01 0.02 0.03 -0.17 -0.02 0.02 -0.00 3 7 0.03 0.01 -0.02 0.02 0.02 -0.13 0.01 0.03 -0.04 4 6 0.04 -0.02 0.03 0.03 0.01 -0.10 0.01 0.05 -0.05 5 8 -0.01 0.01 -0.01 0.03 0.02 -0.12 0.01 0.05 -0.07 6 6 0.19 -0.22 0.32 0.05 -0.02 -0.02 0.02 0.05 -0.02 7 1 -0.14 0.17 -0.13 0.10 -0.05 0.04 0.03 0.08 -0.02 8 6 0.19 -0.02 0.40 0.04 -0.01 -0.04 0.01 0.03 0.03 9 1 -0.15 -0.05 -0.21 0.08 -0.03 -0.02 0.04 0.04 0.08 10 6 0.01 0.00 -0.02 0.04 -0.00 -0.05 0.02 0.02 -0.02 11 6 0.01 0.00 -0.00 0.04 0.02 0.12 -0.04 -0.06 -0.19 12 6 0.00 0.00 -0.00 0.08 0.01 0.24 -0.02 -0.07 -0.14 13 6 0.01 0.00 -0.00 0.11 -0.02 0.19 0.06 -0.01 0.07 14 6 0.01 0.00 -0.00 0.11 -0.05 0.00 0.12 0.06 0.23 15 6 0.01 0.00 -0.01 0.07 -0.04 -0.12 0.10 0.08 0.18 16 1 0.00 0.00 -0.01 0.06 -0.07 -0.26 0.16 0.14 0.31 17 1 0.01 0.00 0.00 0.13 -0.08 -0.05 0.18 0.11 0.40 18 1 0.01 -0.00 -0.00 0.14 -0.03 0.28 0.07 -0.02 0.11 19 1 0.01 0.00 -0.00 0.08 0.03 0.38 -0.07 -0.13 -0.27 20 1 0.00 0.00 -0.00 0.02 0.05 0.18 -0.09 -0.11 -0.35 21 6 -0.03 -0.06 0.00 -0.19 0.05 -0.00 -0.09 -0.11 0.00 22 1 0.06 -0.06 0.10 -0.24 0.09 -0.07 -0.11 -0.15 0.01 23 6 -0.24 0.10 -0.38 -0.10 0.00 0.05 -0.06 -0.06 0.08 24 1 -0.09 -0.01 -0.04 -0.09 -0.01 0.06 -0.07 -0.07 0.15 25 8 0.05 -0.00 0.00 -0.08 -0.04 0.14 -0.03 -0.02 0.05 26 6 -0.23 0.15 -0.36 -0.10 -0.02 0.11 -0.03 -0.02 -0.04 27 6 -0.04 0.04 0.04 -0.19 0.04 0.03 -0.06 -0.08 -0.07 28 1 0.06 -0.01 0.12 -0.24 0.06 0.00 -0.07 -0.11 -0.14 29 1 -0.09 0.03 -0.03 -0.09 -0.04 0.17 -0.01 0.01 -0.07 4 5 6 A A A Frequencies -- 77.7515 97.7183 121.8870 Red. masses -- 4.7430 6.7689 5.8833 Frc consts -- 0.0169 0.0381 0.0515 IR Inten -- 0.5213 0.7311 1.7196 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.06 -0.02 -0.13 0.07 -0.07 -0.02 0.00 2 8 0.05 -0.03 0.15 0.02 -0.19 0.27 -0.15 -0.09 0.09 3 7 0.01 0.02 0.02 -0.02 -0.09 -0.09 -0.04 -0.05 -0.13 4 6 -0.03 0.03 -0.06 0.01 -0.07 -0.12 0.07 -0.02 -0.00 5 8 -0.08 0.08 -0.16 -0.01 -0.03 -0.21 0.22 -0.11 0.09 6 6 -0.02 -0.01 -0.00 0.00 -0.05 -0.05 0.05 0.08 0.05 7 1 0.01 -0.04 0.03 0.07 -0.05 0.00 0.06 0.15 0.02 8 6 0.02 -0.01 -0.01 -0.01 -0.07 0.01 -0.06 0.09 0.01 9 1 -0.01 -0.01 -0.05 -0.08 -0.04 -0.03 -0.06 0.13 0.09 10 6 0.01 -0.00 0.02 -0.02 -0.06 -0.09 -0.04 -0.06 -0.14 11 6 -0.02 -0.04 -0.03 0.03 -0.02 -0.10 -0.01 -0.03 -0.11 12 6 -0.02 -0.08 -0.06 0.05 0.10 0.01 0.03 0.07 0.04 13 6 0.01 -0.08 -0.04 0.02 0.16 0.11 0.02 0.12 0.14 14 6 0.05 -0.04 0.02 -0.05 0.09 0.08 -0.03 0.06 0.04 15 6 0.05 0.00 0.05 -0.06 -0.02 -0.03 -0.06 -0.04 -0.11 16 1 0.08 0.03 0.09 -0.10 -0.05 -0.04 -0.10 -0.08 -0.17 17 1 0.07 -0.04 0.04 -0.08 0.14 0.15 -0.05 0.08 0.09 18 1 0.01 -0.11 -0.07 0.04 0.24 0.21 0.05 0.19 0.29 19 1 -0.05 -0.11 -0.11 0.10 0.13 0.01 0.07 0.11 0.09 20 1 -0.04 -0.04 -0.05 0.07 -0.06 -0.17 0.00 -0.06 -0.17 21 6 0.09 0.21 0.01 -0.07 0.06 -0.04 0.11 0.03 0.07 22 1 0.18 0.37 -0.01 -0.16 0.04 -0.11 0.21 0.06 0.14 23 6 0.15 0.01 -0.09 -0.15 0.11 -0.10 0.19 -0.03 0.11 24 1 0.29 -0.04 -0.20 -0.25 0.16 -0.11 0.27 -0.07 0.10 25 8 -0.01 -0.16 -0.04 0.00 0.14 0.04 0.01 -0.06 -0.03 26 6 -0.17 -0.06 0.08 0.17 0.04 0.14 -0.17 0.04 -0.13 27 6 -0.12 0.17 0.12 0.10 0.03 0.07 -0.08 0.06 -0.04 28 1 -0.22 0.29 0.22 0.20 -0.03 0.11 -0.19 0.13 -0.08 29 1 -0.30 -0.16 0.15 0.26 0.07 0.17 -0.26 0.00 -0.15 7 8 9 A A A Frequencies -- 133.2506 171.8679 235.4725 Red. masses -- 7.4597 6.8358 7.3275 Frc consts -- 0.0780 0.1190 0.2394 IR Inten -- 6.9442 1.0775 1.7161 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.00 0.04 0.02 0.06 -0.01 0.08 -0.04 -0.09 2 8 0.12 -0.07 0.27 0.12 0.03 0.16 0.18 -0.07 0.09 3 7 0.07 -0.01 0.05 -0.10 0.17 -0.25 -0.03 -0.01 -0.10 4 6 0.05 -0.02 0.05 -0.05 0.03 0.01 -0.10 -0.08 0.02 5 8 0.09 -0.11 0.27 -0.04 -0.05 0.25 -0.19 -0.03 -0.05 6 6 -0.01 0.05 -0.14 -0.04 -0.03 0.00 0.04 -0.21 0.13 7 1 -0.03 0.01 -0.14 -0.03 -0.08 0.04 -0.08 -0.23 0.04 8 6 0.01 0.04 -0.15 0.04 -0.04 0.04 -0.04 -0.09 -0.21 9 1 -0.01 0.06 -0.14 0.06 -0.07 0.01 0.10 -0.18 -0.14 10 6 0.08 -0.00 0.08 -0.08 0.13 -0.18 -0.00 0.04 -0.01 11 6 0.10 0.01 0.06 -0.18 0.06 -0.09 -0.01 0.03 0.02 12 6 0.07 0.01 -0.04 -0.13 -0.07 0.04 -0.02 -0.02 0.01 13 6 0.03 -0.01 -0.11 0.03 -0.11 0.08 0.01 -0.04 -0.03 14 6 0.03 -0.01 -0.04 0.13 -0.04 -0.03 0.04 -0.01 -0.01 15 6 0.06 -0.00 0.06 0.07 0.09 -0.16 0.03 0.03 0.01 16 1 0.05 -0.01 0.08 0.14 0.15 -0.24 0.05 0.05 0.02 17 1 -0.00 -0.01 -0.08 0.26 -0.07 -0.00 0.07 -0.02 -0.01 18 1 0.01 -0.02 -0.20 0.07 -0.20 0.20 0.00 -0.08 -0.07 19 1 0.08 0.01 -0.08 -0.21 -0.13 0.13 -0.04 -0.03 0.02 20 1 0.13 0.01 0.09 -0.29 0.10 -0.11 -0.03 0.04 0.04 21 6 -0.24 0.05 -0.17 0.03 -0.02 -0.01 0.05 -0.02 0.14 22 1 -0.32 0.07 -0.26 0.02 -0.01 -0.03 0.11 -0.12 0.26 23 6 -0.13 0.03 -0.08 -0.03 -0.02 -0.09 0.10 0.06 0.30 24 1 -0.13 0.02 -0.04 -0.04 -0.01 -0.10 0.03 0.09 0.28 25 8 -0.08 0.01 0.01 0.02 -0.04 -0.02 -0.01 0.18 0.06 26 6 -0.10 0.02 -0.07 0.09 -0.08 0.09 -0.11 0.22 -0.19 27 6 -0.22 0.05 -0.17 0.08 -0.05 0.07 -0.02 0.06 -0.08 28 1 -0.28 0.07 -0.25 0.14 -0.07 0.14 -0.05 0.03 -0.20 29 1 -0.09 0.01 -0.03 0.09 -0.07 0.08 -0.04 0.25 -0.18 10 11 12 A A A Frequencies -- 275.4021 281.5960 317.8297 Red. masses -- 5.3709 6.1711 6.9003 Frc consts -- 0.2400 0.2883 0.4107 IR Inten -- 1.5783 5.8358 5.5846 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.06 0.03 -0.04 -0.04 0.09 0.04 -0.04 2 8 0.16 0.09 -0.03 0.05 -0.05 -0.01 0.33 0.12 -0.00 3 7 0.04 0.00 0.16 -0.05 -0.00 -0.13 0.01 0.01 0.01 4 6 0.01 0.04 0.09 0.07 -0.03 -0.06 0.07 0.05 -0.05 5 8 -0.08 0.09 0.02 0.22 -0.07 -0.11 0.22 -0.01 -0.05 6 6 0.04 -0.02 0.04 0.09 -0.02 0.03 0.02 0.06 -0.10 7 1 -0.04 -0.03 -0.02 0.08 -0.00 0.02 0.05 -0.01 -0.04 8 6 0.06 -0.01 0.01 0.07 -0.02 0.03 0.03 0.03 -0.09 9 1 0.04 -0.01 -0.03 0.04 -0.00 0.01 0.07 0.04 -0.01 10 6 -0.05 -0.09 -0.06 -0.08 0.09 0.06 -0.03 -0.07 0.02 11 6 -0.08 -0.13 -0.15 -0.15 0.07 0.17 -0.05 -0.09 0.00 12 6 -0.06 -0.05 -0.02 -0.19 -0.02 0.06 -0.07 -0.04 -0.02 13 6 -0.05 0.03 0.18 -0.21 -0.07 -0.07 -0.12 0.01 0.06 14 6 -0.10 -0.03 0.02 -0.11 0.04 0.08 -0.13 -0.00 0.06 15 6 -0.13 -0.11 -0.14 -0.08 0.12 0.15 -0.12 -0.07 0.01 16 1 -0.18 -0.17 -0.20 -0.06 0.14 0.20 -0.17 -0.12 0.01 17 1 -0.10 -0.02 0.05 -0.04 0.02 0.08 -0.15 0.01 0.08 18 1 -0.00 0.13 0.39 -0.24 -0.17 -0.23 -0.12 0.06 0.09 19 1 -0.03 -0.03 -0.02 -0.21 -0.04 0.03 -0.03 -0.02 -0.07 20 1 -0.09 -0.15 -0.21 -0.20 0.13 0.25 -0.04 -0.10 -0.01 21 6 -0.07 0.04 -0.13 -0.04 0.04 -0.11 0.06 -0.05 0.16 22 1 -0.18 0.08 -0.26 -0.14 0.08 -0.23 0.22 -0.11 0.35 23 6 0.09 0.01 0.01 0.10 -0.00 -0.00 -0.14 0.01 -0.01 24 1 0.10 -0.00 0.05 0.11 -0.02 0.04 -0.16 0.02 -0.05 25 8 0.12 -0.01 0.09 0.14 -0.03 0.10 -0.18 0.04 -0.11 26 6 0.08 0.02 -0.02 0.09 -0.00 0.01 -0.14 0.01 -0.02 27 6 -0.07 0.05 -0.15 -0.04 0.04 -0.11 0.06 -0.05 0.16 28 1 -0.20 0.10 -0.30 -0.14 0.08 -0.22 0.22 -0.11 0.34 29 1 0.10 0.01 0.02 0.11 -0.02 0.05 -0.16 0.02 -0.06 13 14 15 A A A Frequencies -- 380.0096 417.6847 455.9398 Red. masses -- 6.4479 3.0312 6.2185 Frc consts -- 0.5486 0.3116 0.7616 IR Inten -- 0.1614 0.8462 1.1005 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.06 0.00 0.00 0.00 0.05 -0.15 0.16 2 8 -0.05 -0.09 -0.02 0.02 0.01 -0.00 0.14 -0.02 -0.13 3 7 0.10 -0.10 0.34 -0.01 0.00 0.00 -0.02 -0.08 0.03 4 6 0.04 -0.08 0.11 0.00 -0.00 -0.00 -0.08 -0.06 -0.14 5 8 0.15 -0.05 -0.11 0.02 -0.01 -0.01 -0.06 -0.14 0.04 6 6 -0.01 -0.05 0.01 -0.00 -0.00 0.00 -0.13 0.13 -0.25 7 1 -0.06 -0.12 0.00 0.00 -0.00 0.00 -0.03 0.27 -0.23 8 6 -0.02 -0.03 -0.10 0.00 -0.00 0.00 0.05 -0.08 0.33 9 1 -0.02 -0.03 -0.11 0.00 -0.00 0.00 -0.07 0.05 0.40 10 6 -0.03 0.23 -0.00 -0.01 -0.00 0.00 -0.03 0.03 -0.04 11 6 -0.14 0.17 -0.09 -0.06 -0.07 -0.20 -0.01 0.05 -0.01 12 6 -0.12 -0.02 -0.01 0.04 0.07 0.20 -0.00 0.01 0.01 13 6 0.04 -0.03 0.11 -0.00 -0.00 0.00 0.03 -0.02 -0.02 14 6 0.11 0.01 -0.07 -0.06 -0.07 -0.19 0.04 -0.01 0.01 15 6 0.04 0.18 -0.15 0.04 0.07 0.20 0.02 0.03 -0.01 16 1 0.15 0.27 -0.21 0.10 0.15 0.42 0.07 0.08 -0.00 17 1 0.24 -0.05 -0.10 -0.11 -0.14 -0.40 0.06 -0.00 0.04 18 1 0.10 -0.09 0.28 -0.00 0.00 0.00 0.03 -0.04 -0.02 19 1 -0.23 -0.11 0.03 0.09 0.14 0.41 -0.03 -0.01 0.05 20 1 -0.28 0.22 -0.08 -0.11 -0.15 -0.42 -0.00 0.07 0.02 21 6 -0.02 -0.01 0.00 -0.00 0.00 -0.00 0.09 0.02 0.13 22 1 -0.00 -0.02 0.02 -0.00 0.00 -0.00 0.17 -0.02 0.22 23 6 -0.04 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.06 0.04 24 1 -0.07 0.01 -0.04 -0.00 0.00 -0.00 0.04 0.03 0.07 25 8 -0.07 0.02 -0.05 -0.00 0.00 -0.00 -0.01 0.05 -0.01 26 6 -0.04 0.00 -0.02 -0.00 0.00 -0.00 0.02 0.06 0.01 27 6 -0.00 -0.02 0.01 -0.00 0.00 -0.00 -0.11 0.10 -0.12 28 1 0.03 -0.03 0.05 0.00 -0.00 -0.00 -0.21 0.14 -0.25 29 1 -0.04 0.01 -0.03 -0.00 0.00 -0.00 -0.05 0.07 -0.06 16 17 18 A A A Frequencies -- 464.5093 518.9095 561.5397 Red. masses -- 7.8670 3.4695 5.7366 Frc consts -- 1.0001 0.5504 1.0658 IR Inten -- 2.4293 6.1041 32.8341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.05 0.10 0.00 0.03 -0.04 -0.09 0.07 -0.00 2 8 0.18 0.22 0.01 -0.02 0.00 0.01 0.03 0.11 0.03 3 7 -0.19 0.01 -0.00 -0.04 0.05 -0.09 -0.05 -0.03 0.08 4 6 -0.09 -0.07 0.13 -0.06 -0.01 -0.05 -0.08 -0.05 -0.05 5 8 0.20 -0.10 -0.15 0.04 -0.06 -0.02 0.03 -0.11 -0.04 6 6 -0.18 -0.07 0.26 -0.05 -0.02 -0.01 -0.08 0.03 -0.15 7 1 -0.18 -0.11 0.29 -0.06 -0.01 -0.01 -0.27 0.18 -0.37 8 6 -0.23 -0.07 0.11 0.02 -0.02 0.03 -0.10 0.07 -0.14 9 1 -0.19 -0.10 0.12 0.04 -0.06 -0.02 -0.28 0.09 -0.39 10 6 -0.08 -0.04 -0.02 0.07 0.08 0.30 -0.07 -0.01 -0.02 11 6 0.06 0.05 -0.01 -0.00 -0.02 0.02 -0.00 0.04 -0.02 12 6 0.09 0.06 -0.04 -0.03 -0.03 -0.13 0.02 0.03 0.00 13 6 0.16 0.01 -0.08 0.06 0.08 0.17 0.06 -0.01 -0.04 14 6 0.09 -0.03 0.03 -0.03 -0.03 -0.13 0.03 -0.03 0.02 15 6 0.07 -0.07 0.01 0.02 -0.02 0.02 0.00 -0.03 -0.01 16 1 0.14 -0.01 -0.00 -0.07 -0.14 -0.30 0.07 0.04 0.04 17 1 0.02 0.02 0.09 -0.13 -0.13 -0.45 0.01 0.01 0.09 18 1 0.15 0.01 -0.11 0.07 0.08 0.22 0.07 0.00 -0.03 19 1 0.05 0.03 0.00 -0.11 -0.13 -0.46 -0.01 0.02 0.08 20 1 0.19 0.02 0.01 -0.05 -0.13 -0.30 0.05 0.05 0.04 21 6 -0.06 0.03 -0.12 0.02 -0.00 0.02 0.05 -0.03 0.05 22 1 -0.18 0.09 -0.27 0.03 -0.01 0.03 0.14 -0.07 0.15 23 6 0.05 -0.02 0.03 -0.00 0.01 -0.01 -0.04 0.02 -0.11 24 1 0.01 0.01 -0.06 0.01 0.00 0.01 -0.02 0.01 -0.03 25 8 -0.04 0.03 -0.12 0.03 -0.00 0.03 0.20 -0.11 0.34 26 6 0.05 -0.03 0.03 0.02 0.01 0.00 -0.06 0.05 -0.11 27 6 -0.01 0.00 -0.06 -0.01 0.01 -0.02 0.07 -0.02 0.08 28 1 -0.09 0.03 -0.16 -0.03 0.02 -0.05 0.17 -0.05 0.21 29 1 0.03 -0.00 -0.03 0.02 0.00 0.01 -0.04 0.01 -0.04 19 20 21 A A A Frequencies -- 583.4155 620.2128 631.5324 Red. masses -- 3.5218 9.1921 6.3646 Frc consts -- 0.7063 2.0833 1.4956 IR Inten -- 1.6557 28.8860 0.7745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.07 -0.04 -0.02 -0.30 -0.05 -0.01 -0.01 -0.04 2 8 -0.06 0.02 0.04 0.11 -0.29 -0.12 0.02 -0.03 -0.00 3 7 0.00 0.04 0.02 -0.21 0.00 -0.01 -0.03 -0.00 -0.03 4 6 0.01 0.02 0.07 -0.04 0.28 0.14 -0.01 0.03 0.01 5 8 0.06 0.03 -0.02 0.12 0.31 0.08 0.01 0.03 0.01 6 6 -0.04 -0.07 0.02 -0.00 0.04 -0.01 0.00 0.02 0.03 7 1 -0.07 -0.24 0.08 -0.25 -0.16 -0.11 0.00 -0.00 0.04 8 6 0.04 -0.04 -0.07 0.01 -0.03 -0.05 0.00 0.02 -0.00 9 1 0.06 -0.14 -0.23 -0.23 0.17 -0.01 -0.02 0.04 -0.00 10 6 -0.00 -0.02 -0.03 -0.20 -0.04 0.08 -0.04 0.13 -0.02 11 6 0.00 -0.02 -0.01 -0.06 0.08 -0.01 0.19 0.23 -0.10 12 6 0.01 0.01 0.02 -0.05 0.15 -0.04 0.28 -0.19 -0.03 13 6 -0.01 -0.00 -0.03 0.19 0.05 -0.05 0.05 -0.11 0.06 14 6 0.00 0.01 0.02 0.06 -0.08 0.01 -0.20 -0.27 0.12 15 6 0.00 -0.02 -0.00 0.05 -0.15 0.06 -0.26 0.15 0.03 16 1 -0.00 -0.02 0.03 0.15 -0.08 -0.07 -0.13 0.24 -0.08 17 1 0.00 0.03 0.07 -0.15 -0.02 -0.02 -0.09 -0.35 0.04 18 1 -0.01 -0.00 -0.03 0.19 -0.01 -0.06 -0.03 0.28 -0.07 19 1 0.03 0.03 0.06 -0.17 0.05 -0.02 0.14 -0.31 -0.03 20 1 0.02 -0.01 0.03 0.14 -0.01 -0.06 0.04 0.27 -0.13 21 6 0.18 -0.06 0.17 0.02 -0.00 0.01 0.01 -0.01 0.01 22 1 0.34 -0.15 0.38 0.05 -0.02 0.05 0.02 -0.01 0.01 23 6 -0.12 0.03 -0.10 -0.03 0.01 -0.04 -0.01 0.00 -0.02 24 1 -0.12 0.04 -0.16 -0.04 0.02 -0.05 -0.01 0.00 -0.02 25 8 0.00 -0.00 0.01 0.02 -0.02 0.06 0.00 -0.00 0.00 26 6 0.11 -0.03 0.10 -0.02 0.01 -0.03 0.01 -0.01 0.01 27 6 -0.18 0.05 -0.18 0.01 -0.00 0.00 -0.01 -0.00 -0.01 28 1 -0.32 0.09 -0.37 0.04 -0.01 0.04 -0.02 0.00 -0.02 29 1 0.12 -0.06 0.15 -0.03 0.01 -0.04 0.01 -0.01 0.01 22 23 24 A A A Frequencies -- 654.4337 702.0272 712.8590 Red. masses -- 4.1819 2.0801 5.7927 Frc consts -- 1.0552 0.6040 1.7344 IR Inten -- 18.3295 16.4351 7.9119 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.10 0.02 -0.00 0.02 -0.00 0.08 -0.10 0.07 2 8 -0.12 -0.03 0.01 -0.02 0.02 0.01 0.06 -0.09 -0.07 3 7 -0.00 0.08 0.02 0.00 0.01 0.01 -0.02 0.00 -0.14 4 6 -0.18 0.09 0.03 -0.01 0.03 -0.04 -0.02 -0.07 0.32 5 8 0.12 -0.02 -0.03 0.02 0.01 0.01 -0.00 0.04 -0.08 6 6 -0.21 -0.07 -0.08 0.00 -0.04 -0.02 -0.20 0.14 0.04 7 1 -0.43 -0.27 -0.15 -0.01 -0.06 -0.02 -0.42 0.07 -0.09 8 6 0.22 -0.10 0.02 0.02 -0.05 0.00 -0.04 0.11 -0.00 9 1 0.44 -0.31 -0.04 0.07 -0.08 0.03 -0.25 0.17 -0.20 10 6 -0.00 -0.01 -0.01 -0.04 -0.05 -0.11 0.14 -0.01 -0.10 11 6 0.01 -0.03 -0.04 0.02 0.03 0.08 0.09 -0.12 0.07 12 6 0.05 0.00 0.05 -0.04 -0.04 -0.14 0.06 -0.15 -0.02 13 6 -0.02 -0.02 -0.06 0.03 0.04 0.08 -0.15 -0.00 0.09 14 6 -0.01 -0.00 0.07 -0.04 -0.06 -0.14 0.00 0.13 -0.11 15 6 -0.03 -0.04 -0.03 0.02 0.01 0.08 0.03 0.14 -0.01 16 1 -0.03 -0.04 -0.01 0.13 0.15 0.49 -0.07 0.07 0.13 17 1 -0.01 0.03 0.15 0.01 0.05 0.13 0.19 0.06 -0.11 18 1 -0.03 0.02 -0.09 0.14 0.18 0.50 -0.14 0.02 0.15 19 1 0.08 0.04 0.12 0.02 0.05 0.12 0.23 -0.03 -0.10 20 1 0.03 -0.04 -0.04 0.13 0.15 0.47 -0.03 -0.06 0.13 21 6 -0.07 0.03 -0.03 -0.01 0.01 0.00 0.00 0.00 -0.01 22 1 -0.13 0.04 -0.09 -0.01 0.01 -0.01 0.07 -0.03 0.07 23 6 0.04 0.00 0.06 0.01 -0.00 0.01 -0.02 0.02 -0.04 24 1 0.06 -0.02 0.12 0.00 0.00 0.01 0.00 0.00 -0.03 25 8 -0.00 0.02 0.00 0.00 0.00 -0.00 -0.00 -0.03 0.06 26 6 -0.04 0.04 -0.05 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 27 6 0.06 0.01 0.04 0.00 0.01 0.00 0.01 -0.01 -0.01 28 1 0.12 -0.01 0.09 0.01 0.00 0.00 0.08 -0.04 0.07 29 1 -0.06 0.06 -0.11 0.00 0.00 0.01 -0.07 0.03 -0.13 25 26 27 A A A Frequencies -- 717.8922 749.2410 770.7217 Red. masses -- 6.5627 5.1725 2.6637 Frc consts -- 1.9927 1.7108 0.9322 IR Inten -- 14.7728 18.1442 32.2561 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.32 0.14 0.02 0.28 0.09 -0.06 0.19 2 8 -0.06 0.11 -0.05 -0.08 0.08 -0.03 -0.01 -0.01 -0.06 3 7 -0.01 0.09 -0.05 -0.00 0.03 -0.14 -0.01 0.03 -0.05 4 6 0.12 0.11 -0.06 0.10 -0.16 0.19 -0.07 0.04 -0.12 5 8 0.09 0.14 0.06 -0.07 -0.04 -0.07 0.00 -0.04 0.02 6 6 0.09 -0.23 -0.16 0.09 0.02 -0.07 0.01 0.00 0.11 7 1 -0.08 -0.10 -0.36 -0.03 0.05 -0.19 0.08 0.01 0.16 8 6 -0.20 -0.30 -0.05 0.12 0.06 -0.10 -0.01 0.07 -0.09 9 1 -0.28 -0.21 0.04 0.02 0.07 -0.25 -0.14 0.12 -0.19 10 6 0.08 0.02 -0.02 -0.10 -0.04 -0.05 0.04 0.05 0.14 11 6 0.05 -0.05 0.02 -0.05 0.11 0.03 -0.01 -0.02 -0.06 12 6 0.06 -0.07 0.04 -0.07 0.10 -0.03 0.01 -0.01 -0.01 13 6 -0.08 -0.01 0.04 0.13 0.03 0.02 -0.03 -0.03 -0.09 14 6 -0.00 0.07 -0.00 -0.03 -0.12 0.04 -0.01 -0.01 -0.01 15 6 0.00 0.09 -0.02 -0.01 -0.09 0.09 -0.02 -0.02 -0.07 16 1 -0.08 0.00 -0.15 0.02 -0.09 -0.08 0.03 0.05 0.14 17 1 0.07 -0.03 -0.19 -0.24 -0.14 -0.16 0.10 0.14 0.44 18 1 -0.14 -0.05 -0.17 0.06 -0.05 -0.22 0.11 0.17 0.45 19 1 0.09 -0.08 -0.19 -0.24 -0.06 -0.18 0.11 0.14 0.41 20 1 -0.07 -0.08 -0.14 0.02 0.03 -0.09 0.04 0.03 0.11 21 6 -0.00 0.02 0.00 -0.04 0.00 -0.02 0.00 -0.02 -0.02 22 1 0.04 0.02 0.05 0.21 -0.05 0.24 0.12 -0.04 0.10 23 6 0.02 -0.01 0.03 0.01 0.00 0.01 -0.00 0.01 -0.02 24 1 -0.09 0.07 -0.14 0.08 -0.05 0.13 0.00 0.00 0.01 25 8 -0.00 0.01 0.04 -0.05 0.01 -0.04 -0.00 0.01 0.00 26 6 -0.04 0.02 -0.06 0.01 -0.01 0.02 0.01 -0.01 0.03 27 6 0.01 0.02 0.00 -0.04 0.01 -0.02 -0.03 -0.02 -0.02 28 1 0.03 0.02 0.05 0.21 -0.10 0.21 0.06 -0.06 0.06 29 1 0.05 0.00 0.06 0.09 -0.03 0.13 0.05 -0.01 0.07 28 29 30 A A A Frequencies -- 775.7447 788.8223 842.1622 Red. masses -- 2.9784 1.3768 1.2585 Frc consts -- 1.0560 0.5048 0.5259 IR Inten -- 33.0304 37.8679 0.5607 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 -0.12 -0.02 0.00 -0.04 0.00 0.00 0.00 2 8 0.00 0.02 0.04 0.01 -0.01 0.01 -0.00 -0.00 -0.00 3 7 -0.02 0.04 -0.05 -0.00 -0.01 0.03 -0.00 0.00 -0.00 4 6 0.12 -0.10 0.18 -0.03 0.03 -0.04 0.00 -0.00 0.00 5 8 -0.02 0.04 -0.04 0.01 0.00 0.01 -0.00 0.00 0.00 6 6 0.04 -0.01 -0.14 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.07 0.09 -0.27 -0.00 -0.02 0.03 0.04 -0.03 0.05 8 6 -0.02 -0.08 0.09 -0.01 -0.00 0.02 0.00 -0.00 -0.00 9 1 0.02 -0.07 0.16 0.00 -0.01 0.02 0.04 -0.00 0.05 10 6 0.03 0.05 0.16 0.00 -0.01 -0.02 0.00 -0.00 0.00 11 6 -0.02 -0.00 -0.07 0.01 -0.01 0.01 0.02 0.02 0.07 12 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.02 0.06 13 6 -0.01 -0.03 -0.09 -0.01 0.00 0.02 0.01 0.00 0.00 14 6 -0.01 -0.02 0.00 0.01 0.02 -0.00 -0.01 -0.02 -0.05 15 6 -0.02 -0.03 -0.07 0.00 0.01 -0.00 -0.02 -0.03 -0.08 16 1 0.02 0.03 0.11 0.00 0.02 0.00 0.12 0.17 0.51 17 1 0.08 0.13 0.42 0.01 -0.01 -0.08 0.09 0.13 0.39 18 1 0.12 0.16 0.42 -0.04 -0.03 -0.09 -0.00 -0.01 -0.04 19 1 0.08 0.13 0.40 0.01 -0.03 -0.09 -0.11 -0.14 -0.42 20 1 0.02 0.04 0.06 -0.01 -0.02 -0.02 -0.13 -0.16 -0.47 21 6 -0.03 0.02 -0.01 -0.07 0.01 -0.07 0.01 0.01 -0.00 22 1 0.10 0.02 0.12 0.46 -0.06 0.45 -0.00 -0.00 -0.01 23 6 0.02 -0.02 0.03 0.02 -0.01 0.01 -0.01 0.00 -0.00 24 1 0.04 -0.03 0.05 0.09 -0.07 0.19 -0.03 0.02 -0.05 25 8 -0.01 -0.00 -0.01 0.03 0.01 -0.01 -0.01 -0.01 0.01 26 6 0.00 0.00 -0.02 0.02 0.00 0.02 -0.00 -0.00 -0.01 27 6 -0.01 0.03 -0.01 -0.07 0.03 -0.06 0.01 0.00 -0.01 28 1 0.16 -0.04 0.15 0.46 -0.22 0.40 0.02 0.00 0.01 29 1 0.04 -0.03 0.07 0.09 -0.05 0.20 -0.02 0.01 -0.04 31 32 33 A A A Frequencies -- 851.2620 863.0526 866.9303 Red. masses -- 1.7419 1.8737 1.5620 Frc consts -- 0.7437 0.8223 0.6917 IR Inten -- 12.1367 7.9725 5.3440 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.03 -0.02 0.03 -0.04 -0.01 -0.02 2 8 -0.01 0.00 -0.00 -0.00 0.01 -0.00 0.01 0.01 0.01 3 7 0.01 0.00 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.01 4 6 0.02 -0.01 0.01 0.04 -0.02 0.02 0.03 0.00 -0.02 5 8 -0.01 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.01 0.01 6 6 -0.01 0.03 0.02 -0.03 0.01 -0.03 -0.01 -0.03 -0.01 7 1 0.29 -0.24 0.38 0.21 -0.29 0.30 -0.02 -0.01 -0.02 8 6 -0.00 -0.04 0.00 0.01 -0.02 -0.02 0.03 -0.01 0.03 9 1 0.26 -0.05 0.38 0.02 -0.00 0.03 -0.22 -0.04 -0.42 10 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.01 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 16 1 -0.02 -0.03 -0.08 -0.00 -0.00 -0.01 0.01 0.01 0.02 17 1 -0.03 -0.03 -0.06 0.00 0.00 0.01 0.01 0.01 0.01 18 1 0.01 0.01 0.01 0.01 0.01 0.02 -0.00 -0.00 -0.00 19 1 0.00 0.03 0.08 0.00 0.00 0.01 -0.00 -0.01 -0.02 20 1 0.02 0.03 0.07 -0.01 -0.00 -0.02 -0.00 -0.00 -0.01 21 6 0.06 0.05 -0.08 -0.05 -0.02 0.00 0.03 -0.02 -0.07 22 1 0.18 -0.09 0.11 0.10 0.07 0.09 0.06 -0.15 0.04 23 6 -0.03 0.06 -0.01 -0.04 -0.02 -0.03 0.02 0.13 -0.01 24 1 -0.11 0.15 -0.27 -0.06 -0.06 0.23 0.52 -0.18 0.53 25 8 -0.08 -0.04 0.11 0.15 0.00 -0.07 -0.10 -0.02 0.03 26 6 -0.02 -0.04 -0.03 -0.02 0.11 0.09 0.03 -0.01 0.04 27 6 0.06 0.00 -0.09 -0.04 -0.04 0.05 0.02 -0.04 0.01 28 1 0.17 0.01 0.12 -0.02 -0.13 -0.14 -0.15 0.07 -0.06 29 1 -0.18 0.08 -0.41 -0.57 0.14 -0.50 -0.04 0.12 -0.27 34 35 36 A A A Frequencies -- 879.6437 914.5456 925.8929 Red. masses -- 4.1221 1.4021 1.3188 Frc consts -- 1.8793 0.6909 0.6661 IR Inten -- 2.5067 2.5713 10.3796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.00 0.01 -0.00 0.02 0.00 -0.00 2 8 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 3 7 -0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.00 -0.00 4 6 0.02 0.00 -0.03 -0.00 0.01 -0.00 -0.01 0.00 0.00 5 8 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.00 6 6 -0.01 -0.00 0.03 -0.00 -0.00 0.00 0.01 -0.00 0.01 7 1 0.09 -0.08 0.14 -0.02 -0.01 -0.01 -0.07 0.10 -0.10 8 6 0.01 0.02 -0.02 0.01 0.00 -0.00 -0.01 0.00 -0.01 9 1 -0.13 0.02 -0.23 0.03 -0.01 0.02 0.07 0.01 0.14 10 6 0.00 0.00 0.00 -0.02 -0.02 -0.06 0.00 0.00 0.01 11 6 -0.00 -0.00 -0.00 0.02 0.03 0.09 -0.00 -0.00 -0.01 12 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 13 6 -0.00 -0.00 0.00 -0.02 -0.03 -0.09 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 15 6 -0.00 0.00 -0.00 0.02 0.03 0.09 -0.00 -0.00 -0.01 16 1 0.00 0.00 -0.00 -0.12 -0.16 -0.51 0.01 0.01 0.06 17 1 0.00 -0.00 -0.01 0.04 0.04 0.12 0.00 0.00 0.01 18 1 -0.00 -0.00 -0.00 0.13 0.17 0.53 -0.01 -0.02 -0.06 19 1 0.00 0.00 0.01 -0.00 0.00 0.01 -0.01 -0.00 -0.01 20 1 0.00 0.01 0.01 -0.15 -0.16 -0.50 0.02 0.02 0.06 21 6 -0.17 0.12 0.22 -0.01 0.00 -0.01 -0.08 0.04 -0.06 22 1 -0.36 -0.10 0.19 0.06 -0.01 0.06 0.47 -0.04 0.48 23 6 -0.12 -0.08 0.05 -0.00 -0.00 0.00 -0.02 -0.03 0.00 24 1 0.28 -0.28 0.13 0.00 -0.01 0.01 -0.07 -0.00 -0.03 25 8 -0.01 -0.16 -0.05 -0.00 -0.00 0.00 0.00 -0.00 -0.00 26 6 0.13 -0.05 -0.09 0.00 -0.00 -0.01 0.02 -0.02 -0.02 27 6 0.17 0.24 -0.10 0.01 0.00 0.01 0.08 -0.01 0.07 28 1 0.35 0.07 -0.19 -0.05 0.03 -0.04 -0.47 0.24 -0.41 29 1 -0.19 -0.16 -0.23 0.02 -0.01 0.02 0.05 -0.02 0.01 37 38 39 A A A Frequencies -- 948.2736 961.8681 989.8673 Red. masses -- 1.7958 1.3437 1.2472 Frc consts -- 0.9514 0.7325 0.7200 IR Inten -- 10.5235 0.4973 0.2132 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 8 0.00 -0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 7 0.11 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 -0.00 4 6 0.05 0.01 -0.04 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 8 0.00 0.02 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.08 0.01 0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 7 1 -0.17 0.48 -0.22 0.00 0.01 0.00 0.01 -0.00 0.01 8 6 -0.08 -0.05 0.04 0.00 -0.00 0.00 0.00 0.00 0.00 9 1 -0.13 -0.25 -0.41 -0.00 -0.00 -0.01 -0.01 0.00 -0.01 10 6 0.06 0.01 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.01 11 6 -0.01 0.03 -0.00 -0.02 -0.02 -0.08 -0.01 -0.01 -0.03 12 6 -0.06 0.06 -0.01 0.02 0.03 0.08 0.02 0.03 0.08 13 6 0.02 0.00 -0.01 -0.00 0.00 0.01 -0.02 -0.03 -0.08 14 6 -0.03 -0.07 0.03 -0.02 -0.03 -0.09 0.01 0.02 0.06 15 6 -0.00 -0.03 0.01 0.02 0.02 0.07 -0.00 -0.01 -0.02 16 1 -0.01 -0.04 0.01 -0.09 -0.13 -0.39 0.04 0.06 0.19 17 1 -0.09 -0.05 0.03 0.13 0.19 0.54 -0.11 -0.15 -0.43 18 1 0.02 0.01 0.01 -0.03 -0.03 -0.08 0.13 0.18 0.52 19 1 -0.10 0.02 0.02 -0.11 -0.16 -0.45 -0.12 -0.18 -0.51 20 1 -0.04 0.03 -0.03 0.12 0.14 0.41 0.08 0.08 0.26 21 6 -0.01 0.02 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 22 1 0.06 0.01 0.06 -0.01 -0.00 -0.01 0.00 0.00 0.00 23 6 0.01 -0.01 0.04 0.00 0.00 0.00 0.00 -0.00 0.00 24 1 -0.22 0.15 -0.28 -0.01 0.01 -0.01 -0.00 0.00 -0.01 25 8 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 26 6 0.02 -0.02 0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 -0.02 -0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 28 1 0.08 -0.05 0.07 0.02 -0.01 0.02 -0.01 0.00 -0.01 29 1 -0.24 0.06 -0.35 -0.01 0.00 -0.01 0.00 -0.00 0.01 40 41 42 A A A Frequencies -- 995.3360 1000.6444 1020.5800 Red. masses -- 1.7433 1.6071 6.0919 Frc consts -- 1.0176 0.9481 3.7385 IR Inten -- 2.4596 2.3521 0.1817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.01 0.04 0.00 0.00 0.00 -0.00 0.00 2 8 0.01 -0.01 -0.00 0.00 -0.02 -0.01 -0.00 0.00 0.00 3 7 0.09 0.01 -0.03 0.08 0.00 -0.02 0.00 0.01 0.00 4 6 0.05 -0.00 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 5 8 0.00 0.02 0.00 0.01 0.01 0.00 -0.00 -0.00 -0.00 6 6 -0.12 0.02 -0.04 -0.03 -0.03 0.03 -0.00 0.00 0.00 7 1 0.20 -0.44 0.44 -0.20 0.05 -0.14 0.02 0.01 0.01 8 6 -0.05 -0.00 0.05 -0.11 0.01 -0.04 -0.00 -0.00 -0.00 9 1 -0.22 0.01 -0.18 0.19 0.11 0.64 -0.00 -0.01 -0.01 10 6 0.08 0.01 -0.02 0.07 0.01 -0.02 -0.02 -0.00 0.01 11 6 -0.01 0.02 -0.00 -0.00 0.01 -0.01 0.10 0.36 -0.15 12 6 -0.05 0.05 -0.01 -0.04 0.05 -0.00 0.04 -0.06 0.01 13 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.35 -0.04 0.10 14 6 -0.03 -0.06 0.03 -0.02 -0.06 0.02 0.01 0.07 -0.02 15 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.24 -0.32 0.04 16 1 -0.01 -0.03 0.01 -0.01 -0.03 0.01 0.20 -0.36 0.16 17 1 -0.06 -0.05 0.05 -0.05 -0.05 0.03 -0.04 0.06 -0.05 18 1 -0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.35 -0.04 0.11 19 1 -0.08 0.04 0.01 -0.07 0.03 -0.01 -0.00 -0.07 0.04 20 1 -0.02 0.03 -0.00 -0.01 0.03 0.01 0.02 0.38 -0.20 21 6 -0.02 -0.02 -0.00 0.04 0.00 0.01 -0.00 -0.00 -0.00 22 1 -0.01 -0.09 0.05 -0.02 0.14 -0.14 0.00 -0.01 0.01 23 6 0.03 0.00 -0.01 -0.06 -0.01 -0.07 -0.00 0.00 0.00 24 1 0.07 -0.01 -0.03 0.25 -0.25 0.48 -0.00 0.00 0.01 25 8 0.01 -0.01 0.01 0.01 -0.00 0.01 0.00 0.00 -0.00 26 6 -0.06 0.05 -0.05 0.03 0.00 -0.01 -0.00 -0.00 -0.00 27 6 0.04 -0.01 0.01 -0.02 0.02 0.01 0.00 -0.00 0.00 28 1 -0.03 -0.03 -0.19 -0.01 0.04 0.10 -0.01 0.01 -0.00 29 1 0.26 -0.09 0.53 0.07 0.04 -0.03 0.00 -0.01 0.01 43 44 45 A A A Frequencies -- 1036.8107 1053.1528 1055.4672 Red. masses -- 1.7227 2.4038 1.9365 Frc consts -- 1.0911 1.5709 1.2710 IR Inten -- 35.4787 3.0008 14.9694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.08 0.01 -0.04 0.04 -0.01 -0.02 2 8 -0.00 0.00 0.00 -0.01 -0.06 -0.01 -0.00 -0.05 -0.01 3 7 -0.01 -0.00 0.00 -0.00 0.19 0.06 -0.00 0.16 0.05 4 6 -0.00 0.00 -0.01 -0.07 -0.02 0.04 -0.04 -0.02 0.02 5 8 -0.00 -0.00 0.00 0.01 -0.06 -0.03 0.00 -0.04 -0.02 6 6 0.01 0.01 0.01 0.08 -0.02 -0.02 0.03 0.01 -0.04 7 1 0.00 0.05 -0.02 0.18 0.28 -0.09 0.33 -0.03 0.22 8 6 0.01 -0.01 0.00 -0.08 -0.03 0.00 -0.03 -0.02 0.03 9 1 0.00 -0.03 -0.05 -0.19 0.19 0.27 -0.35 0.11 -0.21 10 6 -0.01 -0.00 0.00 -0.01 0.02 -0.05 -0.01 0.02 -0.04 11 6 -0.00 0.00 -0.00 -0.01 -0.03 0.03 -0.01 -0.03 0.02 12 6 0.01 -0.01 0.00 0.03 -0.02 -0.00 0.02 -0.02 -0.00 13 6 0.00 -0.00 -0.00 -0.00 0.03 -0.01 -0.00 0.02 -0.01 14 6 0.00 0.01 -0.00 -0.02 -0.02 0.01 -0.02 -0.02 0.01 15 6 -0.00 -0.00 0.00 0.03 -0.03 0.02 0.02 -0.02 0.01 16 1 -0.00 -0.01 -0.01 0.03 -0.04 -0.06 0.03 -0.03 -0.05 17 1 0.00 0.01 -0.00 -0.10 0.01 0.03 -0.08 0.01 0.02 18 1 0.00 -0.00 -0.00 -0.03 0.15 -0.05 -0.02 0.13 -0.04 19 1 0.00 -0.01 0.00 0.08 0.02 -0.02 0.07 0.02 -0.01 20 1 -0.00 0.00 -0.00 -0.07 -0.04 -0.04 -0.06 -0.04 -0.03 21 6 -0.01 0.03 0.03 -0.03 -0.03 0.01 0.03 0.02 -0.01 22 1 0.22 0.54 -0.08 -0.16 -0.38 0.11 0.16 0.37 -0.10 23 6 0.04 -0.12 -0.07 0.04 0.10 -0.03 -0.04 -0.10 0.02 24 1 0.18 -0.17 -0.22 0.23 0.05 -0.20 -0.19 -0.07 0.21 25 8 -0.11 -0.02 0.05 0.00 -0.05 -0.02 -0.00 0.04 0.02 26 6 0.04 0.14 0.02 -0.04 0.06 0.08 0.05 -0.06 -0.08 27 6 -0.00 -0.04 0.01 0.03 -0.01 -0.02 -0.03 0.01 0.02 28 1 0.24 -0.38 -0.41 0.17 -0.23 -0.32 -0.17 0.23 0.31 29 1 0.16 0.26 -0.06 -0.23 -0.09 0.19 0.20 0.10 -0.23 46 47 48 A A A Frequencies -- 1061.2090 1071.4387 1104.0727 Red. masses -- 1.9744 1.3384 1.3841 Frc consts -- 1.3101 0.9052 0.9941 IR Inten -- 4.9457 7.1313 11.9579 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.01 -0.00 0.02 0.02 0.00 0.01 2 8 0.00 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 -0.01 -0.01 3 7 0.02 -0.00 -0.01 -0.04 0.00 0.01 -0.02 -0.00 0.00 4 6 0.03 -0.01 -0.00 0.01 -0.01 0.02 0.01 -0.01 0.01 5 8 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.04 0.03 0.01 -0.01 0.06 0.01 -0.03 0.04 0.00 7 1 0.15 0.21 0.09 0.31 0.43 0.10 0.25 0.20 0.15 8 6 -0.04 -0.03 -0.01 -0.01 -0.06 -0.03 -0.03 -0.03 -0.02 9 1 0.16 -0.22 -0.05 0.31 -0.39 -0.18 0.26 -0.24 0.02 10 6 -0.01 -0.00 0.00 -0.04 -0.00 0.01 -0.02 -0.00 0.01 11 6 -0.06 0.04 -0.00 0.02 -0.02 0.00 0.00 -0.00 0.00 12 6 0.04 -0.14 0.04 0.00 0.04 -0.01 0.01 -0.00 -0.00 13 6 0.13 0.01 -0.04 -0.05 -0.01 0.01 -0.01 -0.00 0.00 14 6 -0.01 0.15 -0.05 0.02 -0.04 0.01 0.01 0.00 -0.00 15 6 -0.04 -0.05 0.03 0.01 0.03 -0.01 -0.00 0.00 -0.00 16 1 -0.26 -0.22 0.15 0.11 0.10 -0.07 0.02 0.02 -0.01 17 1 -0.33 0.28 -0.01 0.16 -0.10 -0.01 0.03 -0.01 -0.01 18 1 0.14 0.01 -0.04 -0.05 -0.00 0.01 -0.00 -0.01 0.00 19 1 -0.21 -0.35 0.16 0.11 0.13 -0.07 0.02 0.01 -0.01 20 1 -0.33 0.15 0.03 0.15 -0.08 -0.01 0.04 -0.02 -0.00 21 6 0.02 0.00 -0.01 0.04 0.01 -0.02 -0.06 -0.03 0.05 22 1 0.01 0.04 -0.05 0.05 0.13 -0.09 -0.18 -0.33 0.13 23 6 -0.03 0.00 -0.01 -0.05 -0.00 -0.00 0.05 -0.01 -0.06 24 1 0.01 -0.05 0.20 -0.05 -0.06 0.33 0.34 -0.10 -0.28 25 8 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 -0.00 26 6 -0.03 0.00 -0.01 -0.05 0.00 -0.00 0.05 0.05 -0.04 27 6 0.02 0.01 -0.01 0.04 0.01 -0.02 -0.06 -0.01 0.05 28 1 0.02 -0.00 -0.05 0.05 -0.05 -0.14 -0.18 0.17 0.30 29 1 0.00 -0.08 0.18 -0.06 -0.15 0.28 0.31 0.25 -0.16 49 50 51 A A A Frequencies -- 1118.3305 1156.0371 1170.7125 Red. masses -- 1.6630 3.2388 2.9424 Frc consts -- 1.2254 2.5502 2.3761 IR Inten -- 1.9729 50.5678 4.1797 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.02 -0.15 -0.12 0.03 -0.00 -0.00 0.01 2 8 0.01 0.01 -0.00 0.02 -0.05 -0.02 0.00 -0.00 -0.00 3 7 0.00 -0.01 0.00 -0.01 0.24 0.08 0.00 -0.00 -0.00 4 6 0.07 -0.02 -0.03 0.15 -0.08 -0.09 -0.01 0.00 0.01 5 8 -0.01 0.00 0.01 -0.02 -0.05 -0.01 0.00 0.00 -0.00 6 6 -0.04 0.01 0.03 -0.07 0.03 0.07 -0.01 0.00 -0.01 7 1 -0.20 -0.07 -0.06 -0.41 -0.09 -0.14 0.11 0.02 0.08 8 6 0.03 0.03 -0.02 0.07 0.07 -0.04 -0.01 0.00 -0.01 9 1 0.22 -0.10 0.01 0.42 -0.15 0.07 0.11 -0.06 0.07 10 6 -0.01 0.05 -0.01 -0.01 0.01 -0.03 0.01 0.00 -0.00 11 6 -0.09 -0.05 0.04 0.05 0.01 -0.00 -0.00 0.00 -0.00 12 6 0.06 -0.05 0.00 -0.02 0.02 -0.00 -0.00 0.00 0.00 13 6 -0.02 0.08 -0.02 0.01 -0.03 0.01 0.00 0.00 -0.00 14 6 -0.04 -0.06 0.03 0.01 0.02 -0.01 -0.00 -0.00 0.00 15 6 0.10 -0.03 -0.02 -0.05 -0.00 0.02 0.00 -0.00 0.00 16 1 0.38 0.18 -0.15 -0.28 -0.19 0.08 -0.01 -0.01 -0.00 17 1 -0.24 0.02 0.05 0.09 -0.01 -0.01 -0.00 -0.00 0.00 18 1 -0.11 0.52 -0.15 0.05 -0.25 0.07 0.00 0.00 -0.00 19 1 0.22 0.06 -0.08 -0.08 -0.03 0.04 -0.00 -0.00 0.00 20 1 -0.43 0.09 0.08 0.31 -0.13 -0.10 -0.01 0.01 0.00 21 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.08 0.09 0.12 22 1 0.00 0.00 -0.00 0.03 0.05 -0.03 0.10 0.55 0.04 23 6 0.00 0.00 0.01 -0.01 0.03 0.05 0.01 0.23 0.02 24 1 -0.03 0.02 -0.02 -0.14 0.10 -0.04 0.21 0.19 -0.06 25 8 0.00 -0.01 -0.00 0.00 -0.07 -0.02 0.07 0.00 -0.03 26 6 -0.00 0.01 -0.01 0.01 0.06 -0.02 0.02 -0.19 -0.12 27 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.08 -0.15 0.05 28 1 -0.01 0.01 0.01 -0.03 0.03 0.06 0.10 -0.45 -0.29 29 1 0.04 0.01 0.03 0.15 0.07 0.09 0.24 -0.09 -0.16 52 53 54 A A A Frequencies -- 1194.3437 1199.2562 1214.6379 Red. masses -- 1.0949 3.6564 1.2594 Frc consts -- 0.9202 3.0984 1.0948 IR Inten -- 0.1929 60.2286 11.9972 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.05 -0.04 0.01 0.05 0.02 -0.01 2 8 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.01 -0.00 0.00 3 7 0.00 -0.00 -0.00 -0.00 0.07 0.02 0.02 0.00 -0.01 4 6 0.00 0.00 -0.00 0.05 -0.02 -0.03 0.05 -0.01 -0.02 5 8 0.00 0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.00 0.00 6 6 0.00 0.00 -0.00 -0.01 0.02 0.01 -0.03 -0.01 0.00 7 1 -0.00 -0.00 0.00 -0.16 -0.16 -0.02 -0.05 -0.04 0.00 8 6 -0.00 0.00 0.00 0.01 0.03 0.00 -0.03 0.01 0.01 9 1 0.00 -0.00 -0.00 0.17 -0.14 -0.07 -0.05 0.03 0.03 10 6 0.00 -0.01 0.00 -0.00 0.01 -0.01 -0.08 -0.01 0.02 11 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.04 -0.02 -0.00 12 6 -0.03 -0.02 0.02 0.00 0.00 -0.00 -0.02 -0.04 0.02 13 6 -0.01 0.06 -0.02 0.00 -0.01 0.00 -0.01 -0.00 0.00 14 6 0.04 -0.02 -0.01 -0.00 0.00 0.00 -0.03 0.04 -0.01 15 6 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.03 0.03 -0.02 16 1 -0.14 -0.11 0.07 -0.04 -0.03 0.00 0.41 0.33 -0.21 17 1 0.47 -0.18 -0.05 -0.05 0.02 0.01 -0.36 0.17 0.03 18 1 -0.12 0.62 -0.18 0.02 -0.09 0.03 -0.01 0.01 -0.00 19 1 -0.36 -0.27 0.18 0.03 0.02 -0.01 -0.29 -0.25 0.16 20 1 0.16 -0.07 -0.02 0.05 -0.03 -0.02 0.52 -0.22 -0.06 21 6 -0.00 0.00 0.00 -0.04 0.01 0.05 0.00 0.00 -0.00 22 1 -0.00 -0.01 0.00 -0.10 -0.17 0.11 0.01 0.01 -0.00 23 6 0.00 -0.00 -0.00 0.10 -0.13 -0.14 -0.00 0.00 0.00 24 1 0.01 -0.01 -0.00 0.42 -0.29 -0.09 0.00 0.00 0.01 25 8 0.00 0.01 0.00 -0.00 0.28 0.09 0.00 -0.00 0.00 26 6 -0.00 -0.01 0.00 -0.09 -0.21 0.02 0.00 -0.00 -0.00 27 6 0.00 0.00 -0.00 0.03 0.03 -0.03 0.00 -0.00 0.00 28 1 0.00 -0.00 -0.01 0.11 -0.10 -0.21 0.00 -0.00 -0.01 29 1 -0.01 -0.01 -0.00 -0.42 -0.32 -0.10 0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 1231.5301 1301.0069 1337.4301 Red. masses -- 3.2543 1.2596 1.9480 Frc consts -- 2.9080 1.2562 2.0529 IR Inten -- 47.0615 0.6549 1.8635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 -0.07 0.03 0.00 0.00 0.00 -0.05 -0.03 -0.01 2 8 0.02 0.02 0.00 0.00 -0.00 -0.00 -0.01 0.03 0.01 3 7 -0.05 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.00 4 6 -0.18 0.03 0.07 -0.00 0.00 -0.00 0.05 -0.03 -0.01 5 8 0.02 -0.02 -0.02 -0.00 -0.00 0.00 0.01 0.03 0.01 6 6 0.10 0.04 -0.01 0.00 0.00 -0.00 -0.16 -0.09 0.03 7 1 0.17 0.16 -0.01 -0.00 -0.01 0.00 0.30 0.59 0.09 8 6 0.10 -0.03 -0.03 -0.00 0.00 0.00 0.16 -0.05 -0.08 9 1 0.17 -0.12 -0.11 0.00 -0.01 -0.01 -0.32 0.52 0.29 10 6 0.25 0.03 -0.07 0.00 -0.00 0.00 0.01 -0.05 0.01 11 6 0.08 -0.01 -0.02 0.00 0.00 -0.00 -0.02 0.02 0.00 12 6 -0.10 0.03 0.02 -0.00 0.00 -0.00 0.02 0.02 -0.01 13 6 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.02 0.01 14 6 -0.08 -0.05 0.04 0.00 0.00 -0.00 -0.03 0.01 0.00 15 6 0.07 0.02 -0.02 -0.00 -0.00 -0.00 0.02 0.02 -0.01 16 1 0.06 0.00 -0.02 0.00 0.00 0.00 0.03 0.03 -0.02 17 1 -0.55 0.13 0.09 0.00 -0.00 -0.00 0.05 -0.02 -0.01 18 1 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.01 19 1 -0.48 -0.26 0.21 -0.00 -0.00 0.00 -0.04 -0.03 0.02 20 1 0.06 0.01 -0.01 -0.00 0.00 0.00 -0.04 0.02 -0.00 21 6 -0.00 0.00 0.00 -0.02 -0.06 -0.00 -0.00 -0.00 0.00 22 1 -0.02 -0.02 0.00 0.16 0.35 -0.09 0.00 0.01 0.00 23 6 0.00 -0.01 -0.00 -0.06 0.03 0.05 0.01 -0.01 0.00 24 1 -0.01 -0.00 -0.02 0.42 -0.12 -0.37 0.01 -0.00 -0.04 25 8 -0.00 0.00 -0.01 -0.00 0.02 0.01 -0.00 0.03 0.01 26 6 0.00 0.01 0.00 0.06 0.05 -0.02 -0.01 -0.01 -0.01 27 6 -0.00 -0.00 0.00 0.02 -0.05 -0.04 0.00 0.00 -0.00 28 1 -0.02 0.02 0.02 -0.17 0.22 0.28 -0.00 0.01 0.00 29 1 -0.01 0.01 -0.01 -0.42 -0.33 0.22 -0.01 -0.03 0.03 58 59 60 A A A Frequencies -- 1351.3279 1371.8097 1388.1500 Red. masses -- 4.1597 1.5317 8.1307 Frc consts -- 4.4754 1.6983 9.2311 IR Inten -- 0.2294 1.1690 501.4375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.28 -0.16 0.03 2 8 -0.01 0.03 0.01 -0.00 0.01 0.00 0.03 0.05 0.01 3 7 0.00 -0.07 -0.02 0.01 -0.03 -0.00 0.51 0.06 -0.14 4 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.27 0.10 0.13 5 8 0.01 0.03 0.01 0.00 0.01 0.00 0.03 -0.05 -0.03 6 6 -0.05 -0.03 0.01 0.00 0.00 -0.00 0.04 0.03 -0.00 7 1 0.10 0.18 0.04 0.00 -0.01 0.00 0.09 0.11 -0.01 8 6 0.05 -0.02 -0.03 -0.00 -0.00 0.00 0.05 -0.02 -0.02 9 1 -0.12 0.16 0.08 0.00 -0.01 -0.01 0.09 -0.07 -0.07 10 6 -0.06 0.31 -0.07 -0.01 0.03 -0.01 -0.24 -0.03 0.07 11 6 0.14 -0.08 -0.01 -0.12 0.03 0.02 -0.07 0.02 0.01 12 6 -0.15 -0.13 0.08 0.03 0.00 -0.01 0.03 -0.06 0.02 13 6 -0.03 0.15 -0.04 0.02 -0.11 0.03 0.02 0.01 -0.01 14 6 0.19 -0.09 -0.02 -0.03 -0.00 0.01 0.01 0.06 -0.02 15 6 -0.10 -0.11 0.06 0.10 0.06 -0.04 -0.07 -0.05 0.03 16 1 -0.22 -0.20 0.14 -0.40 -0.33 0.20 0.23 0.20 -0.09 17 1 -0.42 0.15 0.06 -0.29 0.10 0.04 0.32 -0.05 -0.06 18 1 0.01 -0.03 0.01 -0.07 0.34 -0.10 0.04 -0.02 -0.00 19 1 0.34 0.24 -0.17 0.24 0.17 -0.11 0.26 0.10 -0.10 20 1 0.29 -0.14 -0.01 0.51 -0.23 -0.06 0.21 -0.11 -0.06 21 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 22 1 0.00 0.00 0.00 0.00 0.00 -0.00 -0.02 -0.03 0.01 23 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 -0.01 0.01 24 1 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.04 -0.02 -0.04 25 8 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 0.01 27 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.01 28 1 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 0.02 0.02 29 1 0.00 -0.00 0.01 0.00 0.00 -0.00 0.03 0.04 -0.02 61 62 63 A A A Frequencies -- 1411.3123 1438.9381 1465.1464 Red. masses -- 3.0841 3.1131 2.8546 Frc consts -- 3.6194 3.7977 3.6104 IR Inten -- 28.4911 7.9679 11.7443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 -0.01 -0.01 0.02 -0.00 -0.00 0.00 2 8 0.02 -0.02 -0.01 0.02 -0.02 -0.01 -0.00 0.00 0.00 3 7 0.00 0.00 -0.01 -0.02 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.02 0.00 0.03 -0.01 -0.01 0.02 0.00 -0.00 -0.00 5 8 0.02 0.03 0.00 0.02 0.03 0.00 0.00 0.00 0.00 6 6 -0.05 -0.20 -0.09 -0.03 -0.21 -0.08 -0.01 0.00 -0.01 7 1 0.37 0.15 0.05 0.24 0.15 -0.06 0.02 -0.02 0.03 8 6 -0.05 0.21 0.05 -0.03 0.21 0.06 0.01 -0.00 0.01 9 1 0.37 -0.14 -0.04 0.24 -0.07 -0.14 -0.03 0.00 -0.04 10 6 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.00 17 1 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 0.00 0.00 18 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 19 1 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 20 1 0.00 -0.00 -0.00 -0.01 0.01 0.00 -0.00 0.00 -0.00 21 6 -0.04 -0.11 0.01 0.05 0.07 -0.05 0.15 0.12 -0.13 22 1 0.05 0.07 -0.04 0.03 -0.02 -0.02 -0.13 -0.52 -0.02 23 6 0.14 0.02 -0.05 -0.14 -0.04 0.11 -0.12 -0.06 0.10 24 1 -0.39 0.24 0.18 0.39 -0.22 -0.35 0.20 -0.18 -0.21 25 8 -0.08 -0.01 0.03 0.08 0.01 -0.03 -0.00 0.02 0.01 26 6 0.13 0.02 -0.05 -0.14 -0.04 0.10 0.13 0.01 -0.12 27 6 -0.04 0.09 0.07 0.05 -0.02 -0.07 -0.15 0.02 0.18 28 1 0.04 -0.02 -0.06 0.04 0.02 -0.02 0.15 -0.42 -0.30 29 1 -0.38 -0.30 -0.00 0.38 0.39 -0.14 -0.21 -0.30 0.06 64 65 66 A A A Frequencies -- 1503.5610 1536.9108 1548.9089 Red. masses -- 2.3164 3.8282 2.2600 Frc consts -- 3.0853 5.3278 3.1945 IR Inten -- 5.8813 1.7626 88.1090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 2 8 0.00 -0.01 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 -0.00 3 7 -0.00 0.04 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.01 4 6 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 5 8 -0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.00 -0.06 -0.01 0.00 -0.00 -0.00 7 1 -0.01 -0.00 -0.00 0.04 0.03 -0.03 0.01 0.00 -0.00 8 6 0.00 -0.00 -0.00 -0.01 0.05 0.03 0.00 0.00 -0.00 9 1 0.00 -0.00 0.00 0.04 -0.01 -0.04 0.01 0.00 -0.00 10 6 0.03 -0.16 0.04 -0.00 0.00 0.00 0.15 0.02 -0.04 11 6 0.09 0.06 -0.04 0.00 -0.00 0.00 -0.09 0.09 -0.01 12 6 -0.14 -0.01 0.04 0.00 0.00 -0.00 -0.08 -0.11 0.06 13 6 0.03 -0.13 0.04 -0.00 -0.00 0.00 0.10 0.01 -0.03 14 6 0.14 0.03 -0.04 0.00 -0.00 0.00 -0.12 0.09 0.00 15 6 -0.11 0.04 0.01 0.00 0.00 -0.00 -0.05 -0.10 0.05 16 1 0.10 0.22 -0.10 -0.01 -0.00 0.00 0.38 0.21 -0.16 17 1 -0.33 0.23 0.00 -0.01 0.00 0.00 0.44 -0.13 -0.07 18 1 -0.12 0.61 -0.18 -0.00 -0.00 0.00 0.12 0.01 -0.03 19 1 0.23 0.30 -0.16 -0.01 -0.00 0.00 0.37 0.23 -0.17 20 1 -0.18 0.19 -0.02 -0.01 0.00 0.00 0.45 -0.12 -0.08 21 6 -0.00 0.00 0.00 0.01 0.32 0.09 0.00 0.00 0.00 22 1 -0.00 0.00 0.00 -0.29 -0.27 0.24 -0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.05 -0.07 -0.07 -0.00 -0.00 -0.00 24 1 -0.00 0.00 0.00 -0.27 0.00 0.29 -0.00 -0.00 0.00 25 8 0.00 0.00 0.00 -0.03 -0.00 0.01 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.05 0.10 -0.01 -0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 0.02 -0.31 -0.12 0.00 -0.00 -0.00 28 1 -0.00 0.00 0.00 -0.29 0.06 0.34 -0.00 0.00 0.00 29 1 0.00 -0.00 0.00 -0.27 -0.19 0.23 0.00 0.00 0.00 67 68 69 A A A Frequencies -- 1645.3481 1661.3210 1794.8807 Red. masses -- 5.8143 5.4868 12.3713 Frc consts -- 9.2739 8.9222 23.4820 IR Inten -- 2.4753 22.4466 524.9451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.02 -0.01 -0.01 -0.25 0.49 0.20 2 8 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.14 -0.32 -0.13 3 7 -0.00 0.04 0.00 0.01 0.00 -0.00 0.00 -0.06 -0.02 4 6 0.00 0.01 0.00 0.02 0.01 -0.00 0.24 0.48 0.14 5 8 -0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.13 -0.31 -0.10 6 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.03 -0.06 -0.01 7 1 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 0.08 0.11 0.02 8 6 0.00 -0.00 0.00 -0.01 0.00 0.00 0.03 -0.05 -0.03 9 1 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.09 0.11 0.05 10 6 0.06 -0.30 0.08 -0.18 -0.03 0.05 -0.01 0.06 -0.00 11 6 -0.13 0.17 -0.03 0.29 -0.04 -0.06 -0.01 -0.01 0.00 12 6 -0.03 -0.21 0.08 -0.25 -0.11 0.10 0.01 0.01 -0.01 13 6 -0.07 0.35 -0.10 0.14 0.02 -0.04 0.00 -0.01 0.00 14 6 0.12 -0.19 0.04 -0.28 0.04 0.06 -0.02 0.00 0.00 15 6 0.05 0.19 -0.08 0.26 0.11 -0.10 0.01 -0.01 -0.00 16 1 -0.28 -0.05 0.07 -0.24 -0.29 0.15 -0.03 -0.04 0.06 17 1 -0.24 -0.07 0.08 0.29 -0.20 -0.00 0.02 -0.01 -0.00 18 1 0.09 -0.47 0.14 0.16 0.01 -0.04 0.00 -0.01 0.01 19 1 0.25 -0.02 -0.06 0.21 0.25 -0.14 -0.01 -0.01 0.01 20 1 0.29 0.01 -0.09 -0.33 0.22 0.01 0.09 -0.03 0.03 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 23 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.01 24 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.02 25 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 27 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.01 0.00 0.01 29 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.02 -0.00 0.02 70 71 72 A A A Frequencies -- 1847.4553 3184.8095 3195.3087 Red. masses -- 12.4381 1.0855 1.0905 Frc consts -- 25.0123 6.4870 6.5601 IR Inten -- 65.9549 0.0504 20.5775 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.49 -0.19 -0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -0.12 0.30 0.12 0.00 0.00 0.00 0.00 -0.00 0.00 3 7 -0.07 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 4 6 0.23 0.53 0.16 -0.00 0.00 0.00 0.00 0.00 0.00 5 8 -0.13 -0.32 -0.10 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 -0.04 -0.05 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 1 0.09 0.12 0.04 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 6 -0.04 0.05 0.02 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.09 -0.11 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 -0.02 0.00 0.01 0.00 0.00 -0.00 0.00 0.01 -0.00 12 6 0.01 0.01 -0.00 0.03 -0.03 0.00 0.04 -0.05 0.01 13 6 -0.00 -0.00 0.00 -0.05 -0.01 0.02 -0.00 0.00 0.00 14 6 0.01 -0.00 -0.00 0.02 0.04 -0.02 -0.02 -0.05 0.02 15 6 -0.02 -0.01 0.01 0.00 -0.00 0.00 -0.00 0.01 -0.00 16 1 -0.00 0.02 0.03 -0.05 0.06 -0.01 0.06 -0.08 0.01 17 1 -0.02 0.01 0.00 -0.17 -0.48 0.21 0.21 0.60 -0.26 18 1 -0.01 0.00 0.00 0.63 0.07 -0.18 0.05 0.00 -0.01 19 1 -0.02 -0.01 0.01 -0.32 0.38 -0.05 -0.45 0.54 -0.07 20 1 -0.02 -0.01 -0.02 -0.02 -0.05 0.02 -0.02 -0.07 0.03 21 6 0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 22 1 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 1 0.01 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 25 8 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 27 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 1 -0.00 0.01 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 1 0.02 0.01 0.02 -0.00 0.00 0.00 0.00 -0.00 -0.00 73 74 75 A A A Frequencies -- 3208.6178 3229.6609 3242.9335 Red. masses -- 1.0961 1.0895 1.0968 Frc consts -- 6.6489 6.6956 6.7962 IR Inten -- 33.8444 1.2478 0.7004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 7 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 4 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 8 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.00 0.00 0.00 0.03 -0.02 -0.04 0.04 -0.03 -0.05 7 1 0.00 -0.00 -0.00 -0.35 0.21 0.44 -0.46 0.27 0.58 8 6 -0.00 -0.00 0.00 -0.04 -0.05 0.02 0.03 0.04 -0.02 9 1 0.00 0.00 -0.00 0.45 0.58 -0.29 -0.34 -0.44 0.22 10 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 -0.03 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.06 -0.01 0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.01 -0.04 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 1 0.07 -0.08 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 17 1 0.13 0.38 -0.16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 1 0.71 0.08 -0.21 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.30 -0.37 0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 20 1 0.02 0.07 -0.03 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 1 0.00 -0.00 -0.00 -0.01 0.01 0.01 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 0.00 0.00 0.00 -0.02 -0.05 -0.01 0.02 0.05 0.01 25 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 26 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 28 1 0.00 0.00 -0.00 0.01 0.01 -0.00 0.01 0.01 -0.00 29 1 0.00 -0.00 -0.00 0.02 -0.03 -0.02 0.03 -0.05 -0.03 76 77 78 A A A Frequencies -- 3244.6094 3256.3255 3259.5885 Red. masses -- 1.0925 1.0925 1.0883 Frc consts -- 6.7765 6.8252 6.8131 IR Inten -- 2.9859 0.6669 1.1874 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.03 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.03 -0.02 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 -0.00 -0.00 0.00 -0.03 -0.08 0.03 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 14 6 -0.01 -0.01 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 15 6 0.06 -0.07 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 1 -0.63 0.75 -0.09 0.00 -0.00 0.00 0.00 -0.01 0.00 17 1 0.05 0.14 -0.06 -0.00 -0.01 0.00 -0.00 -0.00 0.00 18 1 0.03 0.00 -0.01 -0.02 -0.00 0.01 -0.00 -0.00 0.00 19 1 0.01 -0.01 0.00 -0.08 0.09 -0.01 -0.00 0.00 -0.00 20 1 0.00 0.01 -0.00 0.31 0.86 -0.37 -0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.03 0.02 0.03 22 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.31 -0.21 -0.34 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.01 24 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.20 0.44 0.07 25 8 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.03 -0.02 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.01 28 1 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.31 -0.39 0.15 29 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.20 0.37 0.20 79 80 81 A A A Frequencies -- 3267.1462 3272.6264 3284.7984 Red. masses -- 1.0957 1.0957 1.1071 Frc consts -- 6.8909 6.9139 7.0378 IR Inten -- 0.8502 1.3545 0.3646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 7 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 4 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 5 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 0.03 -0.02 -0.04 -0.02 0.01 0.02 -0.01 0.01 0.01 8 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 9 1 0.03 0.04 -0.02 0.01 0.02 -0.01 -0.01 -0.01 0.01 10 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.00 0.01 -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 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 -0.01 0.01 0.02 0.03 -0.02 -0.03 -0.04 0.03 0.04 22 1 0.16 -0.12 -0.18 -0.31 0.20 0.34 0.39 -0.26 -0.43 23 6 -0.02 -0.05 -0.01 -0.02 -0.04 -0.00 0.01 0.03 0.00 24 1 0.27 0.59 0.10 0.19 0.41 0.07 -0.13 -0.28 -0.04 25 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 -0.02 0.04 0.02 0.02 -0.04 -0.02 0.01 -0.02 -0.02 27 6 -0.02 -0.03 0.01 -0.03 -0.03 0.01 -0.03 -0.05 0.02 28 1 0.22 0.28 -0.10 0.27 0.34 -0.13 0.37 0.47 -0.18 29 1 0.25 -0.46 -0.25 -0.25 0.45 0.25 -0.14 0.26 0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 8 and mass 15.99491 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Molecular mass: 241.07389 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1893.576511 5939.182050 6463.283418 X 0.999981 0.000628 -0.006200 Y -0.000865 0.999260 -0.038457 Z 0.006171 0.038462 0.999241 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04574 0.01458 0.01340 Rotational constants (GHZ): 0.95309 0.30387 0.27923 1 imaginary frequencies ignored. Zero-point vibrational energy 581887.2 (Joules/Mol) 139.07438 (Kcal/Mol) Warning -- explicit consideration of 19 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 58.55 69.04 111.87 140.59 175.37 (Kelvin) 191.72 247.28 338.79 396.24 405.15 457.29 546.75 600.96 656.00 668.33 746.60 807.93 839.40 892.35 908.63 941.58 1010.06 1025.65 1032.89 1077.99 1108.90 1116.12 1134.94 1211.68 1224.78 1241.74 1247.32 1265.61 1315.83 1332.15 1364.35 1383.91 1424.20 1432.07 1439.70 1468.39 1491.74 1515.25 1518.58 1526.84 1541.56 1588.51 1609.03 1663.28 1684.39 1718.39 1725.46 1747.59 1771.90 1871.86 1924.26 1944.26 1973.73 1997.24 2030.56 2070.31 2108.02 2163.29 2211.27 2228.53 2367.29 2390.27 2582.43 2658.08 4582.23 4597.34 4616.49 4646.76 4665.86 4668.27 4685.13 4689.82 4700.69 4708.58 4726.09 Zero-point correction= 0.221629 (Hartree/Particle) Thermal correction to Energy= 0.235273 Thermal correction to Enthalpy= 0.236217 Thermal correction to Gibbs Free Energy= 0.180204 Sum of electronic and zero-point Energies= -820.247527 Sum of electronic and thermal Energies= -820.233883 Sum of electronic and thermal Enthalpies= -820.232939 Sum of electronic and thermal Free Energies= -820.288952 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 147.636 54.258 117.890 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.341 Rotational 0.889 2.981 32.652 Vibrational 145.859 48.296 42.897 Vibration 1 0.594 1.981 5.225 Vibration 2 0.595 1.978 4.899 Vibration 3 0.599 1.964 3.947 Vibration 4 0.603 1.951 3.499 Vibration 5 0.609 1.931 3.070 Vibration 6 0.613 1.920 2.899 Vibration 7 0.626 1.877 2.415 Vibration 8 0.655 1.787 1.837 Vibration 9 0.677 1.719 1.562 Vibration 10 0.681 1.708 1.524 Vibration 11 0.704 1.640 1.321 Vibration 12 0.750 1.513 1.039 Vibration 13 0.781 1.432 0.900 Vibration 14 0.814 1.348 0.778 Vibration 15 0.822 1.329 0.753 Vibration 16 0.874 1.208 0.612 Vibration 17 0.917 1.115 0.521 Vibration 18 0.940 1.067 0.479 Vibration 19 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.129459D-82 -82.887868 -190.856369 Total V=0 0.113335D+20 19.054363 43.874291 Vib (Bot) 0.288321D-97 -97.540124 -224.594435 Vib (Bot) 1 0.508369D+01 0.706179 1.626038 Vib (Bot) 2 0.430907D+01 0.634384 1.460722 Vib (Bot) 3 0.264965D+01 0.423188 0.974426 Vib (Bot) 4 0.210111D+01 0.322449 0.742467 Vib (Bot) 5 0.167587D+01 0.224241 0.516335 Vib (Bot) 6 0.152868D+01 0.184315 0.424402 Vib (Bot) 7 0.117184D+01 0.068870 0.158578 Vib (Bot) 8 0.834415D+00 -0.078618 -0.181024 Vib (Bot) 9 0.699794D+00 -0.155030 -0.356969 Vib (Bot) 10 0.682181D+00 -0.166101 -0.382461 Vib (Bot) 11 0.592221D+00 -0.227516 -0.523875 Vib (Bot) 12 0.475788D+00 -0.322586 -0.742782 Vib (Bot) 13 0.421129D+00 -0.375584 -0.864815 Vib (Bot) 14 0.374299D+00 -0.426782 -0.982701 Vib (Bot) 15 0.364798D+00 -0.437948 -1.008412 Vib (Bot) 16 0.311374D+00 -0.506718 -1.166761 Vib (Bot) 17 0.276363D+00 -0.558520 -1.286039 Vib (Bot) 18 0.260295D+00 -0.584534 -1.345939 Vib (Bot) 19 0.235738D+00 -0.627571 -1.445035 Vib (V=0) 0.252410D+05 4.402106 10.136225 Vib (V=0) 1 0.560822D+01 0.748825 1.724234 Vib (V=0) 2 0.483798D+01 0.684664 1.576498 Vib (V=0) 3 0.319641D+01 0.504663 1.162028 Vib (V=0) 4 0.265978D+01 0.424847 0.978245 Vib (V=0) 5 0.224887D+01 0.351965 0.810429 Vib (V=0) 6 0.210837D+01 0.323947 0.745915 Vib (V=0) 7 0.177406D+01 0.248967 0.573268 Vib (V=0) 8 0.147275D+01 0.168130 0.387134 Vib (V=0) 9 0.136007D+01 0.133560 0.307533 Vib (V=0) 10 0.134580D+01 0.128979 0.296985 Vib (V=0) 11 0.127507D+01 0.105532 0.242997 Vib (V=0) 12 0.119020D+01 0.075620 0.174120 Vib (V=0) 13 0.115372D+01 0.062100 0.142992 Vib (V=0) 14 0.112458D+01 0.050990 0.117409 Vib (V=0) 15 0.111893D+01 0.048804 0.112375 Vib (V=0) 16 0.108903D+01 0.037039 0.085285 Vib (V=0) 17 0.107129D+01 0.029909 0.068867 Vib (V=0) 18 0.106370D+01 0.026818 0.061750 Vib (V=0) 19 0.105279D+01 0.022340 0.051440 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.147123D+09 8.167679 18.806776 Rotational 0.305195D+07 6.484577 14.931290 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007836 0.000007213 0.000004820 2 8 -0.000000139 -0.000004875 -0.000001686 3 7 0.000001704 0.000007962 -0.000004120 4 6 0.000007172 -0.000000894 0.000000632 5 8 -0.000000954 -0.000000377 0.000001103 6 6 -0.000011642 0.000009379 -0.000003499 7 1 0.000001336 -0.000002187 -0.000001197 8 6 0.000007670 -0.000016194 -0.000001969 9 1 0.000000058 -0.000000593 -0.000001167 10 6 0.000000782 -0.000004872 -0.000002814 11 6 0.000000008 0.000000586 0.000000586 12 6 0.000000426 -0.000000188 -0.000000083 13 6 0.000000729 0.000001214 -0.000000280 14 6 0.000000784 0.000001347 -0.000000195 15 6 -0.000001100 0.000001033 0.000001805 16 1 0.000000167 0.000000700 -0.000000580 17 1 -0.000000046 0.000001350 0.000000403 18 1 0.000000147 0.000000969 0.000000084 19 1 0.000000554 -0.000000219 0.000000111 20 1 0.000000913 0.000000080 -0.000000185 21 6 -0.000002564 -0.000005008 -0.000000152 22 1 -0.000001370 0.000000136 0.000000175 23 6 -0.000000665 0.000013503 0.000002085 24 1 0.000000351 -0.000001611 0.000000325 25 8 -0.000000964 -0.000000098 -0.000000153 26 6 0.000000907 -0.000012144 0.000006289 27 6 0.000002874 0.000002626 -0.000001065 28 1 -0.000000257 0.000001005 0.000001166 29 1 0.000000954 0.000000158 -0.000000438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016194 RMS 0.000003943 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007603 RMS 0.000001485 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02860 0.00363 0.00431 0.00571 0.00693 Eigenvalues --- 0.01008 0.01171 0.01257 0.01345 0.01674 Eigenvalues --- 0.01698 0.01782 0.02042 0.02263 0.02327 Eigenvalues --- 0.02373 0.02425 0.02697 0.02712 0.02771 Eigenvalues --- 0.02824 0.02972 0.03086 0.03673 0.03801 Eigenvalues --- 0.03949 0.04328 0.04667 0.05057 0.05190 Eigenvalues --- 0.06956 0.08457 0.09586 0.10170 0.10905 Eigenvalues --- 0.11051 0.11676 0.11906 0.12501 0.12969 Eigenvalues --- 0.13266 0.15662 0.16193 0.17615 0.17727 Eigenvalues --- 0.18226 0.19269 0.19531 0.20450 0.22993 Eigenvalues --- 0.23792 0.25018 0.26395 0.29293 0.29357 Eigenvalues --- 0.29508 0.31893 0.32694 0.34317 0.35854 Eigenvalues --- 0.35886 0.36239 0.36314 0.36799 0.36869 Eigenvalues --- 0.36952 0.37543 0.37575 0.37645 0.37865 Eigenvalues --- 0.38486 0.39362 0.40633 0.43042 0.45651 Eigenvalues --- 0.47545 0.47617 0.47825 0.51754 0.85084 Eigenvalues --- 0.86003 Eigenvectors required to have negative eigenvalues: R12 R10 D90 D87 D26 1 0.55896 0.55445 0.18824 -0.18819 -0.13892 D28 D81 D94 D6 D22 1 0.13687 0.12253 -0.12209 0.11981 -0.11737 Angle between quadratic step and forces= 50.89 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00024396 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29612 -0.00000 0.00000 -0.00000 -0.00000 2.29612 R2 2.67860 0.00001 0.00000 0.00011 0.00011 2.67871 R3 2.81736 -0.00000 0.00000 -0.00013 -0.00013 2.81723 R4 2.68417 -0.00000 0.00000 -0.00010 -0.00010 2.68407 R5 2.69574 0.00000 0.00000 0.00000 0.00000 2.69574 R6 2.29477 -0.00000 0.00000 -0.00001 -0.00001 2.29476 R7 2.81420 0.00000 0.00000 0.00014 0.00014 2.81434 R8 2.04665 0.00000 0.00000 0.00002 0.00002 2.04667 R9 2.66358 -0.00000 0.00000 -0.00000 -0.00000 2.66357 R10 4.03165 -0.00001 0.00000 -0.00136 -0.00136 4.03029 R11 2.04711 -0.00000 0.00000 -0.00002 -0.00002 2.04709 R12 3.99327 0.00001 0.00000 0.00129 0.00129 3.99457 R13 2.64724 0.00000 0.00000 0.00000 0.00000 2.64724 R14 2.64775 0.00000 0.00000 0.00000 0.00000 2.64775 R15 2.63514 0.00000 0.00000 0.00000 0.00000 2.63514 R16 2.04453 -0.00000 0.00000 -0.00000 -0.00000 2.04452 R17 2.63665 0.00000 0.00000 0.00000 0.00000 2.63665 R18 2.05346 0.00000 0.00000 0.00000 0.00000 2.05346 R19 2.63745 -0.00000 0.00000 0.00000 0.00000 2.63745 R20 2.05320 0.00000 0.00000 0.00000 0.00000 2.05320 R21 2.63370 0.00000 0.00000 0.00000 0.00000 2.63370 R22 2.05352 0.00000 0.00000 0.00000 0.00000 2.05352 R23 2.04597 0.00000 0.00000 0.00000 0.00000 2.04597 R24 2.04393 -0.00000 0.00000 0.00000 0.00000 2.04393 R25 2.69083 -0.00000 0.00000 -0.00008 -0.00008 2.69076 R26 2.59947 0.00000 0.00000 -0.00000 -0.00000 2.59947 R27 2.04445 -0.00000 0.00000 -0.00001 -0.00001 2.04444 R28 2.59655 0.00000 0.00000 -0.00010 -0.00010 2.59645 R29 2.59289 0.00000 0.00000 0.00011 0.00011 2.59300 R30 2.68910 0.00000 0.00000 0.00008 0.00008 2.68918 R31 2.04433 0.00000 0.00000 0.00001 0.00001 2.04434 R32 2.04385 0.00000 0.00000 -0.00000 -0.00000 2.04384 A1 2.19312 0.00000 0.00000 -0.00005 -0.00005 2.19307 A2 2.22898 0.00000 0.00000 0.00007 0.00007 2.22905 A3 1.86101 -0.00000 0.00000 -0.00002 -0.00002 1.86100 A4 1.92678 -0.00000 0.00000 -0.00000 -0.00000 1.92677 A5 2.18229 0.00000 0.00000 0.00002 0.00002 2.18231 A6 2.17360 -0.00000 0.00000 -0.00002 -0.00002 2.17358 A7 2.18781 0.00000 0.00000 0.00006 0.00006 2.18787 A8 1.86037 0.00000 0.00000 0.00001 0.00001 1.86038 A9 2.23497 -0.00000 0.00000 -0.00006 -0.00006 2.23490 A10 2.06410 0.00000 0.00000 -0.00012 -0.00012 2.06397 A11 1.88543 -0.00000 0.00000 -0.00008 -0.00008 1.88535 A12 1.86562 -0.00000 0.00000 -0.00009 -0.00009 1.86553 A13 2.17860 0.00000 0.00000 -0.00010 -0.00010 2.17849 A14 1.64423 0.00000 0.00000 0.00023 0.00023 1.64445 A15 1.74078 0.00000 0.00000 0.00037 0.00037 1.74115 A16 1.88437 0.00000 0.00000 0.00008 0.00008 1.88445 A17 2.06141 -0.00000 0.00000 0.00012 0.00012 2.06154 A18 1.86155 -0.00000 0.00000 -0.00000 -0.00000 1.86155 A19 2.17576 -0.00000 0.00000 0.00011 0.00011 2.17587 A20 1.75290 -0.00000 0.00000 -0.00036 -0.00036 1.75254 A21 1.64693 0.00000 0.00000 -0.00015 -0.00015 1.64678 A22 2.09874 0.00000 0.00000 0.00002 0.00002 2.09876 A23 2.09143 -0.00000 0.00000 -0.00002 -0.00002 2.09141 A24 2.09302 -0.00000 0.00000 -0.00000 -0.00000 2.09301 A25 2.08821 0.00000 0.00000 -0.00000 -0.00000 2.08821 A26 2.09198 0.00000 0.00000 0.00000 0.00000 2.09199 A27 2.10286 -0.00000 0.00000 -0.00000 -0.00000 2.10286 A28 2.10594 0.00000 0.00000 0.00000 0.00000 2.10594 A29 2.08017 -0.00000 0.00000 -0.00000 -0.00000 2.08017 A30 2.09706 -0.00000 0.00000 -0.00000 -0.00000 2.09706 A31 2.08464 -0.00000 0.00000 -0.00000 -0.00000 2.08464 A32 2.09947 0.00000 0.00000 0.00000 0.00000 2.09947 A33 2.09908 0.00000 0.00000 0.00000 0.00000 2.09908 A34 2.10365 -0.00000 0.00000 -0.00000 -0.00000 2.10364 A35 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A36 2.08187 0.00000 0.00000 0.00000 0.00000 2.08187 A37 2.09083 0.00000 0.00000 0.00001 0.00001 2.09084 A38 2.09244 -0.00000 0.00000 0.00000 0.00000 2.09244 A39 2.09971 -0.00000 0.00000 -0.00001 -0.00001 2.09970 A40 2.18876 -0.00000 0.00000 0.00000 0.00000 2.18877 A41 2.23697 -0.00000 0.00000 0.00001 0.00001 2.23698 A42 1.84689 0.00000 0.00000 0.00002 0.00002 1.84691 A43 1.76508 -0.00000 0.00000 -0.00020 -0.00020 1.76487 A44 1.84665 0.00000 0.00000 -0.00002 -0.00002 1.84663 A45 1.57694 -0.00000 0.00000 -0.00029 -0.00029 1.57664 A46 2.23171 0.00000 0.00000 0.00013 0.00013 2.23184 A47 1.88950 0.00000 0.00000 0.00007 0.00007 1.88957 A48 2.01105 0.00000 0.00000 0.00007 0.00007 2.01113 A49 1.80250 -0.00000 0.00000 -0.00001 -0.00001 1.80250 A50 1.56941 0.00000 0.00000 0.00031 0.00031 1.56972 A51 1.75964 0.00000 0.00000 0.00023 0.00023 1.75987 A52 1.84633 -0.00000 0.00000 0.00001 0.00001 1.84634 A53 1.89089 -0.00000 0.00000 -0.00008 -0.00008 1.89082 A54 2.01274 0.00000 0.00000 -0.00006 -0.00006 2.01268 A55 2.23558 -0.00000 0.00000 -0.00015 -0.00015 2.23543 A56 1.84806 -0.00000 0.00000 -0.00002 -0.00002 1.84804 A57 2.23660 -0.00000 0.00000 -0.00001 -0.00001 2.23658 A58 2.18912 0.00000 0.00000 0.00001 0.00001 2.18913 D1 3.04406 -0.00000 0.00000 -0.00017 -0.00017 3.04389 D2 -0.06408 -0.00000 0.00000 0.00005 0.00005 -0.06403 D3 -0.10945 -0.00000 0.00000 -0.00006 -0.00006 -0.10951 D4 3.06560 0.00000 0.00000 0.00017 0.00017 3.06576 D5 -3.08695 0.00000 0.00000 0.00001 0.00001 -3.08694 D6 -0.49814 0.00000 0.00000 0.00052 0.00052 -0.49762 D7 1.32518 0.00000 0.00000 0.00039 0.00039 1.32558 D8 0.06688 -0.00000 0.00000 -0.00011 -0.00011 0.06677 D9 2.65569 0.00000 0.00000 0.00040 0.00040 2.65609 D10 -1.80417 0.00000 0.00000 0.00027 0.00027 -1.80390 D11 -3.04169 0.00000 0.00000 0.00013 0.00013 -3.04156 D12 0.10832 0.00000 0.00000 0.00019 0.00019 0.10850 D13 0.06665 -0.00000 0.00000 -0.00009 -0.00009 0.06656 D14 -3.06653 -0.00000 0.00000 -0.00003 -0.00003 -3.06656 D15 0.63020 -0.00000 0.00000 -0.00011 -0.00011 0.63010 D16 -2.51269 -0.00000 0.00000 -0.00008 -0.00008 -2.51276 D17 -2.47332 0.00000 0.00000 0.00014 0.00014 -2.47318 D18 0.66697 0.00000 0.00000 0.00018 0.00018 0.66715 D19 -2.66347 -0.00000 0.00000 0.00025 0.00025 -2.66321 D20 -0.06363 -0.00000 0.00000 -0.00025 -0.00025 -0.06389 D21 1.79591 -0.00000 0.00000 0.00009 0.00009 1.79600 D22 0.48684 -0.00000 0.00000 0.00031 0.00031 0.48715 D23 3.08667 -0.00000 0.00000 -0.00019 -0.00019 3.08648 D24 -1.33697 -0.00000 0.00000 0.00015 0.00015 -1.33682 D25 -0.00189 0.00000 0.00000 0.00022 0.00022 -0.00168 D26 -2.54541 -0.00000 0.00000 -0.00034 -0.00034 -2.54575 D27 1.94378 -0.00000 0.00000 0.00009 0.00009 1.94387 D28 2.55344 0.00000 0.00000 -0.00034 -0.00034 2.55310 D29 0.00992 -0.00000 0.00000 -0.00089 -0.00089 0.00903 D30 -1.78407 -0.00000 0.00000 -0.00047 -0.00047 -1.78454 D31 -1.94729 0.00000 0.00000 0.00019 0.00019 -1.94711 D32 1.79237 0.00000 0.00000 -0.00037 -0.00037 1.79201 D33 -0.00162 0.00000 0.00000 0.00006 0.00006 -0.00156 D34 -2.60848 0.00000 0.00000 -0.00006 -0.00006 -2.60855 D35 -0.71186 0.00000 0.00000 -0.00007 -0.00007 -0.71193 D36 1.64377 -0.00000 0.00000 -0.00010 -0.00010 1.64367 D37 1.55873 0.00000 0.00000 0.00000 0.00000 1.55874 D38 -2.82783 0.00000 0.00000 0.00000 0.00000 -2.82783 D39 -0.47220 -0.00000 0.00000 -0.00003 -0.00003 -0.47223 D40 -0.64760 -0.00000 0.00000 -0.00003 -0.00003 -0.64763 D41 1.24903 -0.00000 0.00000 -0.00004 -0.00004 1.24899 D42 -2.67853 -0.00000 0.00000 -0.00007 -0.00007 -2.67859 D43 0.71611 0.00000 0.00000 -0.00009 -0.00009 0.71602 D44 -1.63837 0.00000 0.00000 -0.00011 -0.00011 -1.63848 D45 2.61322 0.00000 0.00000 -0.00009 -0.00009 2.61313 D46 -1.24718 -0.00000 0.00000 -0.00003 -0.00003 -1.24721 D47 2.68153 -0.00000 0.00000 -0.00005 -0.00005 2.68147 D48 0.64993 -0.00000 0.00000 -0.00003 -0.00003 0.64990 D49 2.82916 0.00000 0.00000 -0.00002 -0.00002 2.82914 D50 0.47468 0.00000 0.00000 -0.00004 -0.00004 0.47464 D51 -1.55691 0.00000 0.00000 -0.00002 -0.00002 -1.55693 D52 -3.13401 0.00000 0.00000 0.00001 0.00001 -3.13401 D53 -0.00969 0.00000 0.00000 0.00001 0.00001 -0.00968 D54 0.00888 -0.00000 0.00000 -0.00002 -0.00002 0.00885 D55 3.13320 -0.00000 0.00000 -0.00002 -0.00002 3.13318 D56 -3.13792 -0.00000 0.00000 -0.00002 -0.00002 -3.13794 D57 -0.01791 -0.00000 0.00000 -0.00003 -0.00003 -0.01794 D58 0.00238 0.00000 0.00000 0.00002 0.00002 0.00239 D59 3.12239 0.00000 0.00000 0.00001 0.00001 3.12239 D60 -0.01233 0.00000 0.00000 0.00002 0.00002 -0.01231 D61 3.13560 0.00000 0.00000 0.00001 0.00001 3.13561 D62 -3.13654 0.00000 0.00000 0.00002 0.00002 -3.13652 D63 0.01138 0.00000 0.00000 0.00001 0.00001 0.01140 D64 0.00442 -0.00000 0.00000 -0.00001 -0.00001 0.00441 D65 -3.13488 -0.00000 0.00000 -0.00001 -0.00001 -3.13489 D66 3.13962 0.00000 0.00000 0.00000 0.00000 3.13962 D67 0.00032 -0.00000 0.00000 -0.00000 -0.00000 0.00032 D68 0.00701 -0.00000 0.00000 -0.00000 -0.00000 0.00701 D69 -3.13765 -0.00000 0.00000 -0.00001 -0.00001 -3.13766 D70 -3.13687 -0.00000 0.00000 -0.00000 -0.00000 -3.13687 D71 0.00165 -0.00000 0.00000 -0.00000 -0.00000 0.00164 D72 -0.01038 0.00000 0.00000 -0.00000 -0.00000 -0.01039 D73 -3.13030 0.00000 0.00000 0.00001 0.00001 -3.13029 D74 3.13425 0.00000 0.00000 0.00000 0.00000 3.13426 D75 0.01434 0.00000 0.00000 0.00001 0.00001 0.01435 D76 -1.66482 -0.00000 0.00000 -0.00037 -0.00037 -1.66519 D77 0.43494 -0.00000 0.00000 -0.00052 -0.00052 0.43442 D78 2.97600 0.00000 0.00000 -0.00000 -0.00000 2.97600 D79 1.33145 -0.00000 0.00000 -0.00018 -0.00018 1.33127 D80 -2.85197 -0.00000 0.00000 -0.00033 -0.00033 -2.85230 D81 -0.31092 0.00000 0.00000 0.00019 0.00019 -0.31073 D82 2.99273 -0.00000 0.00000 -0.00007 -0.00007 2.99266 D83 -0.00658 -0.00000 0.00000 0.00008 0.00008 -0.00650 D84 0.00183 -0.00000 0.00000 -0.00027 -0.00027 0.00156 D85 -2.99748 -0.00000 0.00000 -0.00012 -0.00012 -2.99759 D86 -1.28521 0.00000 0.00000 0.00027 0.00027 -1.28494 D87 0.49239 -0.00000 0.00000 -0.00004 -0.00004 0.49235 D88 3.11831 0.00000 0.00000 0.00043 0.00043 3.11874 D89 1.27795 0.00000 0.00000 0.00025 0.00025 1.27820 D90 -0.49146 -0.00000 0.00000 -0.00010 -0.00010 -0.49156 D91 -3.12941 0.00000 0.00000 0.00040 0.00040 -3.12900 D92 -1.32432 -0.00000 0.00000 -0.00017 -0.00017 -1.32449 D93 1.67998 -0.00000 0.00000 -0.00032 -0.00032 1.67966 D94 0.30839 0.00000 0.00000 0.00022 0.00022 0.30861 D95 -2.97050 0.00000 0.00000 0.00008 0.00008 -2.97042 D96 2.86247 0.00000 0.00000 -0.00032 -0.00032 2.86215 D97 -0.41641 -0.00000 0.00000 -0.00047 -0.00047 -0.41688 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-1.893856D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2151 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4175 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4909 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4204 -DE/DX = 0.0 ! ! R5 R(3,10) 1.4265 -DE/DX = 0.0 ! ! R6 R(4,5) 1.2143 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4892 -DE/DX = 0.0 ! ! R8 R(6,7) 1.083 -DE/DX = 0.0 ! ! R9 R(6,8) 1.4095 -DE/DX = 0.0 ! ! R10 R(6,26) 2.1335 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R12 R(8,23) 2.1131 -DE/DX = 0.0 ! ! R13 R(10,11) 1.4009 -DE/DX = 0.0 ! ! R14 R(10,15) 1.4011 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3945 -DE/DX = 0.0 ! ! R16 R(11,20) 1.0819 -DE/DX = 0.0 ! ! R17 R(12,13) 1.3953 -DE/DX = 0.0 ! ! R18 R(12,19) 1.0866 -DE/DX = 0.0 ! ! R19 R(13,14) 1.3957 -DE/DX = 0.0 ! ! R20 R(13,18) 1.0865 -DE/DX = 0.0 ! ! R21 R(14,15) 1.3937 -DE/DX = 0.0 ! ! R22 R(14,17) 1.0867 -DE/DX = 0.0 ! ! R23 R(15,16) 1.0827 -DE/DX = 0.0 ! ! R24 R(21,22) 1.0816 -DE/DX = 0.0 ! ! R25 R(21,23) 1.4239 -DE/DX = 0.0 ! ! R26 R(21,27) 1.3756 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0819 -DE/DX = 0.0 ! ! R28 R(23,25) 1.374 -DE/DX = 0.0 ! ! R29 R(25,26) 1.3721 -DE/DX = 0.0 ! ! R30 R(26,27) 1.423 -DE/DX = 0.0 ! ! R31 R(26,29) 1.0818 -DE/DX = 0.0 ! ! R32 R(27,28) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 125.6564 -DE/DX = 0.0 ! ! A2 A(2,1,8) 127.7114 -DE/DX = 0.0 ! ! A3 A(3,1,8) 106.6282 -DE/DX = 0.0 ! ! A4 A(1,3,4) 110.3961 -DE/DX = 0.0 ! ! A5 A(1,3,10) 125.0358 -DE/DX = 0.0 ! ! A6 A(4,3,10) 124.5382 -DE/DX = 0.0 ! ! A7 A(3,4,5) 125.3523 -DE/DX = 0.0 ! ! A8 A(3,4,6) 106.5915 -DE/DX = 0.0 ! ! A9 A(5,4,6) 128.0542 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2641 -DE/DX = 0.0 ! ! A11 A(4,6,8) 108.027 -DE/DX = 0.0 ! ! A12 A(4,6,26) 106.8924 -DE/DX = 0.0 ! ! A13 A(7,6,8) 124.8243 -DE/DX = 0.0 ! ! A14 A(7,6,26) 94.2072 -DE/DX = 0.0 ! ! A15 A(8,6,26) 99.7395 -DE/DX = 0.0 ! ! A16 A(1,8,6) 107.9667 -DE/DX = 0.0 ! ! A17 A(1,8,9) 118.1103 -DE/DX = 0.0 ! ! A18 A(1,8,23) 106.6591 -DE/DX = 0.0 ! ! A19 A(6,8,9) 124.6618 -DE/DX = 0.0 ! ! A20 A(6,8,23) 100.434 -DE/DX = 0.0 ! ! A21 A(9,8,23) 94.362 -DE/DX = 0.0 ! ! A22 A(3,10,11) 120.2489 -DE/DX = 0.0 ! ! A23 A(3,10,15) 119.83 -DE/DX = 0.0 ! ! A24 A(11,10,15) 119.9211 -DE/DX = 0.0 ! ! A25 A(10,11,12) 119.6457 -DE/DX = 0.0 ! ! A26 A(10,11,20) 119.8618 -DE/DX = 0.0 ! ! A27 A(12,11,20) 120.485 -DE/DX = 0.0 ! ! A28 A(11,12,13) 120.6612 -DE/DX = 0.0 ! ! A29 A(11,12,19) 119.1849 -DE/DX = 0.0 ! ! A30 A(13,12,19) 120.1529 -DE/DX = 0.0 ! ! A31 A(12,13,14) 119.4409 -DE/DX = 0.0 ! ! A32 A(12,13,18) 120.2905 -DE/DX = 0.0 ! ! A33 A(14,13,18) 120.2684 -DE/DX = 0.0 ! ! A34 A(13,14,15) 120.5302 -DE/DX = 0.0 ! ! A35 A(13,14,17) 120.1871 -DE/DX = 0.0 ! ! A36 A(15,14,17) 119.2825 -DE/DX = 0.0 ! ! A37 A(10,15,14) 119.7957 -DE/DX = 0.0 ! ! A38 A(10,15,16) 119.8881 -DE/DX = 0.0 ! ! A39 A(14,15,16) 120.3046 -DE/DX = 0.0 ! ! A40 A(22,21,23) 125.4068 -DE/DX = 0.0 ! ! A41 A(22,21,27) 128.1692 -DE/DX = 0.0 ! ! A42 A(23,21,27) 105.8191 -DE/DX = 0.0 ! ! A43 A(8,23,21) 101.1315 -DE/DX = 0.0 ! ! A44 A(8,23,24) 105.8055 -DE/DX = 0.0 ! ! A45 A(8,23,25) 90.3519 -DE/DX = 0.0 ! ! A46 A(21,23,24) 127.8677 -DE/DX = 0.0 ! ! A47 A(21,23,25) 108.2603 -DE/DX = 0.0 ! ! A48 A(24,23,25) 115.2248 -DE/DX = 0.0 ! ! A49 A(23,25,26) 103.2759 -DE/DX = 0.0 ! ! A50 A(6,26,25) 89.9207 -DE/DX = 0.0 ! ! A51 A(6,26,27) 100.8199 -DE/DX = 0.0 ! ! A52 A(6,26,29) 105.787 -DE/DX = 0.0 ! ! A53 A(25,26,27) 108.3403 -DE/DX = 0.0 ! ! A54 A(25,26,29) 115.3213 -DE/DX = 0.0 ! ! A55 A(27,26,29) 128.0894 -DE/DX = 0.0 ! ! A56 A(21,27,26) 105.886 -DE/DX = 0.0 ! ! A57 A(21,27,28) 128.1476 -DE/DX = 0.0 ! ! A58 A(26,27,28) 125.4271 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 174.4118 -DE/DX = 0.0 ! ! D2 D(2,1,3,10) -3.6715 -DE/DX = 0.0 ! ! D3 D(8,1,3,4) -6.2709 -DE/DX = 0.0 ! ! D4 D(8,1,3,10) 175.6457 -DE/DX = 0.0 ! ! D5 D(2,1,8,6) -176.8692 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -28.5413 -DE/DX = 0.0 ! ! D7 D(2,1,8,23) 75.9275 -DE/DX = 0.0 ! ! D8 D(3,1,8,6) 3.832 -DE/DX = 0.0 ! ! D9 D(3,1,8,9) 152.1599 -DE/DX = 0.0 ! ! D10 D(3,1,8,23) -103.3713 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) -174.276 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) 6.2061 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) 3.8189 -DE/DX = 0.0 ! ! D14 D(10,3,4,6) -175.699 -DE/DX = 0.0 ! ! D15 D(1,3,10,11) 36.1081 -DE/DX = 0.0 ! ! D16 D(1,3,10,15) -143.9663 -DE/DX = 0.0 ! ! D17 D(4,3,10,11) -141.7109 -DE/DX = 0.0 ! ! D18 D(4,3,10,15) 38.2147 -DE/DX = 0.0 ! ! D19 D(3,4,6,7) -152.6054 -DE/DX = 0.0 ! ! D20 D(3,4,6,8) -3.6459 -DE/DX = 0.0 ! ! D21 D(3,4,6,26) 102.8981 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 27.8939 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) 176.8534 -DE/DX = 0.0 ! ! D24 D(5,4,6,26) -76.6025 -DE/DX = 0.0 ! ! D25 D(4,6,8,1) -0.1084 -DE/DX = 0.0 ! ! D26 D(4,6,8,9) -145.8413 -DE/DX = 0.0 ! ! D27 D(4,6,8,23) 111.3703 -DE/DX = 0.0 ! ! D28 D(7,6,8,1) 146.3014 -DE/DX = 0.0 ! ! D29 D(7,6,8,9) 0.5685 -DE/DX = 0.0 ! ! D30 D(7,6,8,23) -102.2199 -DE/DX = 0.0 ! ! D31 D(26,6,8,1) -111.5717 -DE/DX = 0.0 ! ! D32 D(26,6,8,9) 102.6955 -DE/DX = 0.0 ! ! D33 D(26,6,8,23) -0.0929 -DE/DX = 0.0 ! ! D34 D(4,6,26,25) -149.4551 -DE/DX = 0.0 ! ! D35 D(4,6,26,27) -40.7867 -DE/DX = 0.0 ! ! D36 D(4,6,26,29) 94.1812 -DE/DX = 0.0 ! ! D37 D(7,6,26,25) 89.3087 -DE/DX = 0.0 ! ! D38 D(7,6,26,27) -162.0229 -DE/DX = 0.0 ! ! D39 D(7,6,26,29) -27.055 -DE/DX = 0.0 ! ! D40 D(8,6,26,25) -37.1045 -DE/DX = 0.0 ! ! D41 D(8,6,26,27) 71.5639 -DE/DX = 0.0 ! ! D42 D(8,6,26,29) -153.4682 -DE/DX = 0.0 ! ! D43 D(1,8,23,21) 41.03 -DE/DX = 0.0 ! ! D44 D(1,8,23,24) -93.8716 -DE/DX = 0.0 ! ! D45 D(1,8,23,25) 149.7266 -DE/DX = 0.0 ! ! D46 D(6,8,23,21) -71.4584 -DE/DX = 0.0 ! ! D47 D(6,8,23,24) 153.6401 -DE/DX = 0.0 ! ! D48 D(6,8,23,25) 37.2382 -DE/DX = 0.0 ! ! D49 D(9,8,23,21) 162.0988 -DE/DX = 0.0 ! ! D50 D(9,8,23,24) 27.1972 -DE/DX = 0.0 ! ! D51 D(9,8,23,25) -89.2046 -DE/DX = 0.0 ! ! D52 D(3,10,11,12) -179.5658 -DE/DX = 0.0 ! ! D53 D(3,10,11,20) -0.5553 -DE/DX = 0.0 ! ! D54 D(15,10,11,12) 0.5087 -DE/DX = 0.0 ! ! D55 D(15,10,11,20) 179.5191 -DE/DX = 0.0 ! ! D56 D(3,10,15,14) -179.7896 -DE/DX = 0.0 ! ! D57 D(3,10,15,16) -1.0264 -DE/DX = 0.0 ! ! D58 D(11,10,15,14) 0.1362 -DE/DX = 0.0 ! ! D59 D(11,10,15,16) 178.8995 -DE/DX = 0.0 ! ! D60 D(10,11,12,13) -0.7063 -DE/DX = 0.0 ! ! D61 D(10,11,12,19) 179.6564 -DE/DX = 0.0 ! ! D62 D(20,11,12,13) -179.7105 -DE/DX = 0.0 ! ! D63 D(20,11,12,19) 0.6523 -DE/DX = 0.0 ! ! D64 D(11,12,13,14) 0.2531 -DE/DX = 0.0 ! ! D65 D(11,12,13,18) -179.6154 -DE/DX = 0.0 ! ! D66 D(19,12,13,14) 179.8868 -DE/DX = 0.0 ! ! D67 D(19,12,13,18) 0.0184 -DE/DX = 0.0 ! ! D68 D(12,13,14,15) 0.4019 -DE/DX = 0.0 ! ! D69 D(12,13,14,17) -179.7742 -DE/DX = 0.0 ! ! D70 D(18,13,14,15) -179.7296 -DE/DX = 0.0 ! ! D71 D(18,13,14,17) 0.0943 -DE/DX = 0.0 ! ! D72 D(13,14,15,10) -0.595 -DE/DX = 0.0 ! ! D73 D(13,14,15,16) -179.353 -DE/DX = 0.0 ! ! D74 D(17,14,15,10) 179.5795 -DE/DX = 0.0 ! ! D75 D(17,14,15,16) 0.8215 -DE/DX = 0.0 ! ! D76 D(22,21,23,8) -95.387 -DE/DX = 0.0 ! ! D77 D(22,21,23,24) 24.9202 -DE/DX = 0.0 ! ! D78 D(22,21,23,25) 170.512 -DE/DX = 0.0 ! ! D79 D(27,21,23,8) 76.2867 -DE/DX = 0.0 ! ! D80 D(27,21,23,24) -163.4061 -DE/DX = 0.0 ! ! D81 D(27,21,23,25) -17.8143 -DE/DX = 0.0 ! ! D82 D(22,21,27,26) 171.4706 -DE/DX = 0.0 ! ! D83 D(22,21,27,28) -0.3771 -DE/DX = 0.0 ! ! D84 D(23,21,27,26) 0.1049 -DE/DX = 0.0 ! ! D85 D(23,21,27,28) -171.7427 -DE/DX = 0.0 ! ! D86 D(8,23,25,26) -73.6369 -DE/DX = 0.0 ! ! D87 D(21,23,25,26) 28.2119 -DE/DX = 0.0 ! ! D88 D(24,23,25,26) 178.6662 -DE/DX = 0.0 ! ! D89 D(23,25,26,6) 73.2211 -DE/DX = 0.0 ! ! D90 D(23,25,26,27) -28.1586 -DE/DX = 0.0 ! ! D91 D(23,25,26,29) -179.3019 -DE/DX = 0.0 ! ! D92 D(6,26,27,21) -75.8781 -DE/DX = 0.0 ! ! D93 D(6,26,27,28) 96.2559 -DE/DX = 0.0 ! ! D94 D(25,26,27,21) 17.6692 -DE/DX = 0.0 ! ! D95 D(25,26,27,28) -170.1969 -DE/DX = 0.0 ! ! D96 D(29,26,27,21) 164.0074 -DE/DX = 0.0 ! ! D97 D(29,26,27,28) -23.8587 -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 0.106134D+01 0.269767D+01 0.899845D+01 x -0.621154D+00 -0.157882D+01 -0.526636D+01 y 0.826608D+00 0.210103D+01 0.700828D+01 z -0.239454D+00 -0.608632D+00 -0.203018D+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 0.153167D+03 0.226970D+02 0.252538D+02 aniso 0.807729D+02 0.119693D+02 0.133177D+02 xx 0.190401D+03 0.282145D+02 0.313929D+02 yx -0.549358D+01 -0.814065D+00 -0.905769D+00 yy 0.114108D+03 0.169090D+02 0.188138D+02 zx 0.164659D+02 0.244000D+01 0.271487D+01 zy -0.203906D+02 -0.302157D+01 -0.336195D+01 zz 0.154992D+03 0.229674D+02 0.255547D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.00000000 8 -1.34381122 -1.78829428 -0.51803845 7 2.48201298 0.40665261 -0.92148445 6 3.39671372 2.79978585 -0.12085731 8 5.38416123 3.74624918 -0.76910131 6 1.46915354 3.84835648 1.64117163 1 1.31412269 5.88220394 1.80913763 6 -0.58521979 2.15476096 1.71814231 1 -2.54358432 2.70920206 1.93737993 6 3.84630294 -1.30125443 -2.49907187 6 2.58102784 -2.70344620 -4.35401543 6 3.93535944 -4.37882093 -5.87152753 6 6.54150920 -4.65169691 -5.57921580 6 7.79494775 -3.23655131 -3.74008642 6 6.46209795 -1.57373231 -2.19252617 1 7.44421766 -0.46470793 -0.78132809 1 9.82526249 -3.42590024 -3.49735468 1 7.58731249 -5.95177508 -6.77575445 1 2.93794983 -5.46721121 -7.29885867 1 0.55890715 -2.50259029 -4.57934011 6 1.96047099 -0.76022967 5.23355100 1 1.97331610 -2.77563796 4.89352942 6 -0.24204669 0.77061019 5.44810049 1 -2.12298726 0.19255348 6.00280675 8 0.48034882 3.12454758 6.27223342 6 2.90294671 3.35153754 5.37635864 6 3.96839336 0.88995446 5.18482953 1 5.93398623 0.47581485 4.80768825 1 3.84860830 5.10195742 5.84650913 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.106134D+01 0.269767D+01 0.899845D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.106134D+01 0.269767D+01 0.899845D+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 0.153167D+03 0.226970D+02 0.252538D+02 aniso 0.807729D+02 0.119693D+02 0.133177D+02 xx 0.159765D+03 0.236748D+02 0.263417D+02 yx -0.482733D+01 -0.715336D+00 -0.795919D+00 yy 0.140892D+03 0.208780D+02 0.232300D+02 zx -0.146928D+02 -0.217725D+01 -0.242251D+01 zy 0.426891D+02 0.632588D+01 0.703849D+01 zz 0.158843D+03 0.235381D+02 0.261897D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C14H11N1O3\BESSELMAN\08-Apr- 2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d ) Freq\\C14H11O3N endo transition state (B3LYP/6-31G(d))\\0,1\C,0.,0., 0.\O,0.,0.,1.215056891\N,1.1517195094,0.,-0.8262660236\C,0.7815513979, -0.1296446217,-2.1914430657\O,1.5538384912,-0.2586432051,-3.1196408886 \C,-0.7054730485,-0.0630532775,-2.2370002114\H,-1.2168730799,-0.567940 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NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 40 minutes 43.4 seconds. Elapsed time: 0 days 0 hours 40 minutes 50.4 seconds. File lengths (MBytes): RWF= 293 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 16 at Mon Apr 8 10:17:03 2024.