Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/122276/Gau-1320875.inp" -scrdir="/scratch/webmo-1704971/122276/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1320876. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 10-Mar-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=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//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- C10H9O2N N-Phenylsuccinimide C2v twisted 90 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 C 4 B5 3 A4 2 D3 0 C 6 B6 4 A5 3 D4 0 C 7 B7 6 A6 4 D5 0 O 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 4 D7 0 H 7 B10 6 A9 4 D8 0 H 6 B11 4 A10 3 D9 0 H 6 B12 4 A11 3 D10 0 C 1 B13 2 A12 3 D11 0 C 14 B14 1 A13 2 D12 0 C 15 B15 14 A14 1 D13 0 C 16 B16 15 A15 14 D14 0 H 17 B17 16 A16 15 D15 0 H 16 B18 15 A17 14 D16 0 H 15 B19 16 A18 17 D17 0 H 14 B20 1 A19 2 D18 0 H 1 B21 2 A20 17 D19 0 Variables: B1 1.39198 B2 1.43148 B3 1.40539 B4 1.20417 B5 1.52006 B6 1.52955 B7 1.52006 B8 1.20417 B9 1.09087 B10 1.09087 B11 1.09087 B12 1.09087 B13 1.38941 B14 1.39086 B15 1.39086 B16 1.38941 B17 1.08107 B18 1.08318 B19 1.08329 B20 1.08318 B21 1.08107 A1 119.76414 A2 123.6279 A3 125.14968 A4 108.15899 A5 105.46891 A6 105.46891 A7 126.69133 A8 113.65475 A9 113.65475 A10 108.18026 A11 108.18026 A12 119.5518 A13 120.32094 A14 119.7828 A15 120.32094 A16 120.47094 A17 120.18876 A18 120.1086 A19 119.4903 A20 119.97726 D1 90. D2 0. D3 -180. D4 0. D5 0. D6 -180. D7 118.33657 D8 -118.33657 D9 121.94204 D10 -121.94204 D11 -180. D12 0. D13 0. D14 0. D15 -180. D16 -180. D17 180. D18 180. D19 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.392 estimate D2E/DX2 ! ! R2 R(1,14) 1.3894 estimate D2E/DX2 ! ! R3 R(1,22) 1.0811 estimate D2E/DX2 ! ! R4 R(2,3) 1.4315 estimate D2E/DX2 ! ! R5 R(2,17) 1.392 estimate D2E/DX2 ! ! R6 R(3,4) 1.4054 estimate D2E/DX2 ! ! R7 R(3,8) 1.4054 estimate D2E/DX2 ! ! R8 R(4,5) 1.2042 estimate D2E/DX2 ! ! R9 R(4,6) 1.5201 estimate D2E/DX2 ! ! R10 R(6,7) 1.5296 estimate D2E/DX2 ! ! R11 R(6,12) 1.0909 estimate D2E/DX2 ! ! R12 R(6,13) 1.0909 estimate D2E/DX2 ! ! R13 R(7,8) 1.5201 estimate D2E/DX2 ! ! R14 R(7,10) 1.0909 estimate D2E/DX2 ! ! R15 R(7,11) 1.0909 estimate D2E/DX2 ! ! R16 R(8,9) 1.2042 estimate D2E/DX2 ! ! R17 R(14,15) 1.3909 estimate D2E/DX2 ! ! R18 R(14,21) 1.0832 estimate D2E/DX2 ! ! R19 R(15,16) 1.3909 estimate D2E/DX2 ! ! R20 R(15,20) 1.0833 estimate D2E/DX2 ! ! R21 R(16,17) 1.3894 estimate D2E/DX2 ! ! R22 R(16,19) 1.0832 estimate D2E/DX2 ! ! R23 R(17,18) 1.0811 estimate D2E/DX2 ! ! A1 A(2,1,14) 119.5518 estimate D2E/DX2 ! ! A2 A(2,1,22) 119.9773 estimate D2E/DX2 ! ! A3 A(14,1,22) 120.4709 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.7641 estimate D2E/DX2 ! ! A5 A(1,2,17) 120.4717 estimate D2E/DX2 ! ! A6 A(3,2,17) 119.7641 estimate D2E/DX2 ! ! A7 A(2,3,4) 123.6279 estimate D2E/DX2 ! ! A8 A(2,3,8) 123.6279 estimate D2E/DX2 ! ! A9 A(4,3,8) 112.7442 estimate D2E/DX2 ! ! A10 A(3,4,5) 125.1497 estimate D2E/DX2 ! ! A11 A(3,4,6) 108.159 estimate D2E/DX2 ! ! A12 A(5,4,6) 126.6913 estimate D2E/DX2 ! ! A13 A(4,6,7) 105.4689 estimate D2E/DX2 ! ! A14 A(4,6,12) 108.1803 estimate D2E/DX2 ! ! A15 A(4,6,13) 108.1803 estimate D2E/DX2 ! ! A16 A(7,6,12) 113.6548 estimate D2E/DX2 ! ! A17 A(7,6,13) 113.6548 estimate D2E/DX2 ! ! A18 A(12,6,13) 107.4569 estimate D2E/DX2 ! ! A19 A(6,7,8) 105.4689 estimate D2E/DX2 ! ! A20 A(6,7,10) 113.6548 estimate D2E/DX2 ! ! A21 A(6,7,11) 113.6548 estimate D2E/DX2 ! ! A22 A(8,7,10) 108.1803 estimate D2E/DX2 ! ! A23 A(8,7,11) 108.1803 estimate D2E/DX2 ! ! A24 A(10,7,11) 107.4569 estimate D2E/DX2 ! ! A25 A(3,8,7) 108.159 estimate D2E/DX2 ! ! A26 A(3,8,9) 125.1497 estimate D2E/DX2 ! ! A27 A(7,8,9) 126.6913 estimate D2E/DX2 ! ! A28 A(1,14,15) 120.3209 estimate D2E/DX2 ! ! A29 A(1,14,21) 119.4903 estimate D2E/DX2 ! ! A30 A(15,14,21) 120.1888 estimate D2E/DX2 ! ! A31 A(14,15,16) 119.7828 estimate D2E/DX2 ! ! A32 A(14,15,20) 120.1086 estimate D2E/DX2 ! ! A33 A(16,15,20) 120.1086 estimate D2E/DX2 ! ! A34 A(15,16,17) 120.3209 estimate D2E/DX2 ! ! A35 A(15,16,19) 120.1888 estimate D2E/DX2 ! ! A36 A(17,16,19) 119.4903 estimate D2E/DX2 ! ! A37 A(2,17,16) 119.5518 estimate D2E/DX2 ! ! A38 A(2,17,18) 119.9773 estimate D2E/DX2 ! ! A39 A(16,17,18) 120.4709 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(14,1,2,17) 0.0 estimate D2E/DX2 ! ! D3 D(22,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(22,1,2,17) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,14,15) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,14,21) 180.0 estimate D2E/DX2 ! ! D7 D(22,1,14,15) 180.0 estimate D2E/DX2 ! ! D8 D(22,1,14,21) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 90.0 estimate D2E/DX2 ! ! D10 D(1,2,3,8) -90.0 estimate D2E/DX2 ! ! D11 D(17,2,3,4) -90.0 estimate D2E/DX2 ! ! D12 D(17,2,3,8) 90.0 estimate D2E/DX2 ! ! D13 D(1,2,17,16) 0.0 estimate D2E/DX2 ! ! D14 D(1,2,17,18) 180.0 estimate D2E/DX2 ! ! D15 D(3,2,17,16) 180.0 estimate D2E/DX2 ! ! D16 D(3,2,17,18) 0.0 estimate D2E/DX2 ! ! D17 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D18 D(2,3,4,6) -180.0 estimate D2E/DX2 ! ! D19 D(8,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(8,3,4,6) 0.0 estimate D2E/DX2 ! ! D21 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D22 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D23 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D25 D(3,4,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(3,4,6,12) 121.942 estimate D2E/DX2 ! ! D27 D(3,4,6,13) -121.942 estimate D2E/DX2 ! ! D28 D(5,4,6,7) 180.0 estimate D2E/DX2 ! ! D29 D(5,4,6,12) -58.058 estimate D2E/DX2 ! ! D30 D(5,4,6,13) 58.058 estimate D2E/DX2 ! ! D31 D(4,6,7,8) 0.0 estimate D2E/DX2 ! ! D32 D(4,6,7,10) 118.3366 estimate D2E/DX2 ! ! D33 D(4,6,7,11) -118.3366 estimate D2E/DX2 ! ! D34 D(12,6,7,8) -118.3366 estimate D2E/DX2 ! ! D35 D(12,6,7,10) 0.0 estimate D2E/DX2 ! ! D36 D(12,6,7,11) 123.3269 estimate D2E/DX2 ! ! D37 D(13,6,7,8) 118.3366 estimate D2E/DX2 ! ! D38 D(13,6,7,10) -123.3269 estimate D2E/DX2 ! ! D39 D(13,6,7,11) 0.0 estimate D2E/DX2 ! ! D40 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D41 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D42 D(10,7,8,3) -121.942 estimate D2E/DX2 ! ! D43 D(10,7,8,9) 58.058 estimate D2E/DX2 ! ! D44 D(11,7,8,3) 121.942 estimate D2E/DX2 ! ! D45 D(11,7,8,9) -58.058 estimate D2E/DX2 ! ! D46 D(1,14,15,16) 0.0 estimate D2E/DX2 ! ! D47 D(1,14,15,20) -180.0 estimate D2E/DX2 ! ! D48 D(21,14,15,16) 180.0 estimate D2E/DX2 ! ! D49 D(21,14,15,20) 0.0 estimate D2E/DX2 ! ! D50 D(14,15,16,17) 0.0 estimate D2E/DX2 ! ! D51 D(14,15,16,19) 180.0 estimate D2E/DX2 ! ! D52 D(20,15,16,17) 180.0 estimate D2E/DX2 ! ! D53 D(20,15,16,19) 0.0 estimate D2E/DX2 ! ! D54 D(15,16,17,2) 0.0 estimate D2E/DX2 ! ! D55 D(15,16,17,18) -180.0 estimate D2E/DX2 ! ! D56 D(19,16,17,2) 180.0 estimate D2E/DX2 ! ! D57 D(19,16,17,18) 0.0 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= 129 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.391982 3 7 0 1.242633 0.000000 2.102613 4 6 0 1.918258 1.170200 2.488985 5 8 0 1.539866 2.292708 2.272592 6 6 0 3.189989 0.764776 3.216256 7 6 0 3.189989 -0.764776 3.216256 8 6 0 1.918258 -1.170200 2.488985 9 8 0 1.539866 -2.292708 2.272592 10 1 0 4.038304 -1.202461 2.688240 11 1 0 3.165095 -1.202461 4.215165 12 1 0 4.038304 1.202461 2.688240 13 1 0 3.165095 1.202461 4.215165 14 6 0 -1.208664 0.000000 -0.685272 15 6 0 -2.411634 0.000000 0.012830 16 6 0 -2.403272 0.000000 1.403663 17 6 0 -1.199721 0.000000 2.097875 18 1 0 -1.190392 -0.000000 3.178908 19 1 0 -3.336257 0.000000 1.953962 20 1 0 -3.352011 -0.000000 -0.524947 21 1 0 -1.207501 0.000000 -1.768456 22 1 0 0.936451 0.000000 -0.540165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391982 0.000000 3 N 2.442359 1.431479 0.000000 4 C 3.353227 2.500499 1.405390 0.000000 5 O 3.576642 2.898822 2.318135 1.204172 0.000000 6 C 4.594041 3.753516 2.370079 1.520063 2.438849 7 C 4.594041 3.753516 2.370079 2.427005 3.600224 8 C 3.353227 2.500499 1.405390 2.340400 3.490235 9 O 3.576642 2.898822 2.318135 3.490235 4.585416 10 H 4.998045 4.408413 3.099137 3.188075 4.316384 11 H 5.406603 4.408413 3.099137 3.188075 4.316384 12 H 4.998045 4.408413 3.099137 2.129634 2.757462 13 H 5.406603 4.408413 3.099137 2.129634 2.757462 14 C 1.389412 2.403301 3.712299 4.606834 4.643262 15 C 2.411668 2.778136 4.209616 5.123346 5.096801 16 C 2.783162 2.403301 3.712299 4.606834 4.643262 17 C 2.416694 1.391982 2.442359 3.353227 3.576642 18 H 3.394479 2.147122 2.660455 3.392501 3.678617 19 H 3.866339 3.383257 4.581303 5.409764 5.397648 20 H 3.392867 3.861425 5.292904 6.182952 6.083847 21 H 2.141377 3.383257 4.581303 5.409764 5.397648 22 H 1.081073 2.147122 2.660455 3.392501 3.678617 6 7 8 9 10 6 C 0.000000 7 C 1.529551 0.000000 8 C 2.427005 1.520063 0.000000 9 O 3.600224 2.438849 1.204172 0.000000 10 H 2.206459 1.090875 2.129634 2.757462 0.000000 11 H 2.206459 1.090875 2.129634 2.757462 1.758975 12 H 1.090875 2.206459 3.188075 4.316384 2.404923 13 H 1.090875 2.206459 3.188075 4.316384 2.979538 14 C 5.929161 5.929161 4.606834 4.643262 6.352730 15 C 6.498077 6.498077 5.123346 5.096801 7.085580 16 C 5.929161 5.929161 4.606834 4.643262 6.677572 17 C 4.594041 4.594041 3.353227 3.576642 5.406603 18 H 4.446798 4.446798 3.392501 3.678617 5.387572 19 H 6.691050 6.691050 5.409764 5.397648 7.507945 20 H 7.574909 7.574909 6.182952 6.083847 8.147837 21 H 6.691050 6.691050 5.409764 5.397648 6.987599 22 H 4.446798 4.446798 3.392501 3.678617 4.635732 11 12 13 14 15 11 H 0.000000 12 H 2.979538 0.000000 13 H 2.404923 1.758975 0.000000 14 C 6.677572 6.352730 6.677572 0.000000 15 C 7.085580 7.085580 7.085580 1.390858 0.000000 16 C 6.352730 6.677572 6.352730 2.406396 1.390858 17 C 4.998045 5.406603 4.998045 2.783162 2.411668 18 H 4.635732 5.387572 4.635732 3.864223 3.393447 19 H 6.987599 7.507945 6.987599 3.390016 2.150097 20 H 8.147837 8.147837 8.147837 2.149335 1.083288 21 H 7.507945 6.987599 7.507945 1.083184 2.150097 22 H 5.387572 4.635732 5.387572 2.150017 3.393447 16 17 18 19 20 16 C 0.000000 17 C 1.389412 0.000000 18 H 2.150017 1.081073 0.000000 19 H 1.083184 2.141377 2.470876 0.000000 20 H 2.149335 3.392867 4.288490 2.478959 0.000000 21 H 3.390016 3.866339 4.947394 4.288123 2.478959 22 H 3.864223 3.394479 4.284269 4.947394 4.288490 21 22 21 H 0.000000 22 H 2.470876 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C4O2),SGV'(C4H4),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.208347 -0.000000 -1.411664 2 6 0 0.000000 0.000000 -0.720641 3 7 0 -0.000000 -0.000000 0.710838 4 6 0 -0.000000 1.170200 1.489139 5 8 0 -0.000000 2.292708 1.053241 6 6 0 -0.000000 0.764776 2.954138 7 6 0 -0.000000 -0.764776 2.954138 8 6 0 -0.000000 -1.170200 1.489139 9 8 0 -0.000000 -2.292708 1.053241 10 1 0 0.879487 -1.202461 3.428418 11 1 0 -0.879487 -1.202461 3.428418 12 1 0 0.879487 1.202461 3.428418 13 1 0 -0.879487 1.202461 3.428418 14 6 0 1.203198 -0.000000 -2.801067 15 6 0 0.000000 0.000000 -3.498777 16 6 0 -1.203198 0.000000 -2.801067 17 6 0 -1.208347 0.000000 -1.411664 18 1 0 -2.142135 0.000000 -0.866907 19 1 0 -2.144061 0.000000 -3.337783 20 1 0 0.000000 0.000000 -4.582066 21 1 0 2.144061 -0.000000 -3.337783 22 1 0 2.142135 -0.000000 -0.866907 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6182170 0.5753265 0.5014245 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 101 symmetry adapted cartesian basis functions of B1 symmetry. There are 106 symmetry adapted cartesian basis functions of B2 symmetry. There are 154 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 97 symmetry adapted basis functions of B1 symmetry. There are 100 symmetry adapted basis functions of B2 symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 752.8948456557 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 405 RedAO= T EigKep= 1.29D-06 NBF= 154 54 97 100 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 154 54 97 100 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A2) (B1) (B2) Virtual (A2) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B2) (A1) (A1) (B1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (B1) (B2) (A1) (A1) (B1) (A1) (B1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (A2) (B2) (B1) (A2) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (A1) (B1) (A2) (B2) (A1) (A2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B1) (A2) (B2) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B1) (A2) (A2) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A2) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B1) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B1) (A2) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. 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) = -591.892546678 A.U. after 14 cycles NFock= 14 Conv=0.80D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A2) (B2) Virtual (A2) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B1) (B2) (B1) (B1) (A1) (A1) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (B1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (B1) (B1) (A1) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B1) (A1) (B2) (B1) (B2) (A1) (A2) (A2) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (A2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (A2) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (B2) (B1) (A1) (A1) (B1) (A2) (A2) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (B1) (A2) (A1) (A2) (A1) (B1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12091 -19.12090 -14.38019 -10.30013 -10.30012 Alpha occ. eigenvalues -- -10.22972 -10.20490 -10.20466 -10.19029 -10.19027 Alpha occ. eigenvalues -- -10.18760 -10.18732 -10.18674 -1.08268 -1.06395 Alpha occ. eigenvalues -- -0.97424 -0.87657 -0.82714 -0.76642 -0.75657 Alpha occ. eigenvalues -- -0.70716 -0.64941 -0.63072 -0.62860 -0.57644 Alpha occ. eigenvalues -- -0.52175 -0.51948 -0.49401 -0.48036 -0.47240 Alpha occ. eigenvalues -- -0.46725 -0.44718 -0.44125 -0.43464 -0.42792 Alpha occ. eigenvalues -- -0.42206 -0.41916 -0.38370 -0.37819 -0.36740 Alpha occ. eigenvalues -- -0.36223 -0.29910 -0.29735 -0.27847 -0.27104 Alpha occ. eigenvalues -- -0.26624 Alpha virt. eigenvalues -- -0.03306 -0.03128 -0.02517 -0.00896 -0.00023 Alpha virt. eigenvalues -- 0.00363 0.01710 0.02351 0.02679 0.03473 Alpha virt. eigenvalues -- 0.04225 0.05062 0.05585 0.05662 0.07123 Alpha virt. eigenvalues -- 0.07387 0.07728 0.08047 0.09079 0.09549 Alpha virt. eigenvalues -- 0.10419 0.10477 0.12064 0.12115 0.12533 Alpha virt. eigenvalues -- 0.13513 0.13647 0.14296 0.14469 0.14674 Alpha virt. eigenvalues -- 0.15509 0.15954 0.16182 0.16636 0.17463 Alpha virt. eigenvalues -- 0.17725 0.18099 0.18430 0.19634 0.19749 Alpha virt. eigenvalues -- 0.19863 0.20062 0.20579 0.21481 0.21607 Alpha virt. eigenvalues -- 0.22016 0.22114 0.22880 0.23820 0.24171 Alpha virt. eigenvalues -- 0.24219 0.24435 0.25227 0.25586 0.26498 Alpha virt. eigenvalues -- 0.26615 0.27126 0.28015 0.29285 0.29966 Alpha virt. eigenvalues -- 0.30462 0.31148 0.31365 0.31818 0.31931 Alpha virt. eigenvalues -- 0.33393 0.33826 0.34163 0.35016 0.36308 Alpha virt. eigenvalues -- 0.36975 0.37047 0.40361 0.41071 0.41460 Alpha virt. eigenvalues -- 0.43564 0.44240 0.45616 0.46046 0.47667 Alpha virt. eigenvalues -- 0.48392 0.48998 0.49531 0.50307 0.50543 Alpha virt. eigenvalues -- 0.51062 0.52210 0.52491 0.54164 0.55016 Alpha virt. eigenvalues -- 0.55042 0.55647 0.56078 0.57609 0.58339 Alpha virt. eigenvalues -- 0.60635 0.61566 0.62266 0.62693 0.62823 Alpha virt. eigenvalues -- 0.63807 0.64283 0.64415 0.65006 0.66121 Alpha virt. eigenvalues -- 0.67434 0.67876 0.68518 0.69045 0.69059 Alpha virt. eigenvalues -- 0.70673 0.70921 0.72590 0.73463 0.74917 Alpha virt. eigenvalues -- 0.75910 0.76365 0.78330 0.78424 0.78576 Alpha virt. eigenvalues -- 0.78749 0.80828 0.80949 0.81194 0.82653 Alpha virt. eigenvalues -- 0.83177 0.84286 0.85419 0.86241 0.86358 Alpha virt. eigenvalues -- 0.86463 0.87703 0.93230 0.94340 0.94706 Alpha virt. eigenvalues -- 0.98204 0.99022 1.00628 1.02580 1.02593 Alpha virt. eigenvalues -- 1.06912 1.08839 1.09809 1.10118 1.10890 Alpha virt. eigenvalues -- 1.11209 1.11979 1.12310 1.14101 1.15752 Alpha virt. eigenvalues -- 1.16029 1.17685 1.19524 1.20041 1.22633 Alpha virt. eigenvalues -- 1.22674 1.23248 1.24146 1.24894 1.25332 Alpha virt. eigenvalues -- 1.25789 1.27626 1.28580 1.30880 1.30995 Alpha virt. eigenvalues -- 1.33620 1.33768 1.34437 1.35308 1.35431 Alpha virt. eigenvalues -- 1.38985 1.39718 1.44791 1.44984 1.46240 Alpha virt. eigenvalues -- 1.47867 1.47970 1.49711 1.51580 1.51585 Alpha virt. eigenvalues -- 1.51623 1.56343 1.57519 1.60047 1.61218 Alpha virt. eigenvalues -- 1.61496 1.63339 1.64867 1.66484 1.71590 Alpha virt. eigenvalues -- 1.72548 1.73215 1.76670 1.79124 1.79264 Alpha virt. eigenvalues -- 1.82347 1.83962 1.85720 1.85801 1.86875 Alpha virt. eigenvalues -- 1.90433 1.90847 1.94576 1.98292 1.98961 Alpha virt. eigenvalues -- 2.00268 2.05759 2.06902 2.10421 2.12577 Alpha virt. eigenvalues -- 2.17267 2.17473 2.22278 2.23814 2.26020 Alpha virt. eigenvalues -- 2.29593 2.31544 2.33410 2.33760 2.36345 Alpha virt. eigenvalues -- 2.37658 2.47710 2.51582 2.52708 2.58524 Alpha virt. eigenvalues -- 2.59734 2.62283 2.63967 2.65006 2.66075 Alpha virt. eigenvalues -- 2.67581 2.68106 2.68336 2.73688 2.75035 Alpha virt. eigenvalues -- 2.75654 2.77676 2.78838 2.82241 2.83430 Alpha virt. eigenvalues -- 2.83513 2.84088 2.86476 2.86694 2.89713 Alpha virt. eigenvalues -- 2.93692 2.94111 2.96769 2.97668 3.01202 Alpha virt. eigenvalues -- 3.08179 3.08511 3.10377 3.12527 3.16068 Alpha virt. eigenvalues -- 3.18374 3.20209 3.20916 3.22787 3.24488 Alpha virt. eigenvalues -- 3.27253 3.28759 3.28845 3.30949 3.32130 Alpha virt. eigenvalues -- 3.32710 3.34385 3.35654 3.35767 3.40328 Alpha virt. eigenvalues -- 3.40955 3.41544 3.41573 3.43746 3.46287 Alpha virt. eigenvalues -- 3.48403 3.48895 3.49097 3.50257 3.53659 Alpha virt. eigenvalues -- 3.54457 3.56507 3.56651 3.56905 3.58650 Alpha virt. eigenvalues -- 3.59746 3.60512 3.61401 3.63215 3.63942 Alpha virt. eigenvalues -- 3.67953 3.68002 3.69890 3.73592 3.74462 Alpha virt. eigenvalues -- 3.76860 3.77530 3.79230 3.79751 3.83573 Alpha virt. eigenvalues -- 3.83655 3.86398 3.88471 3.88724 3.93187 Alpha virt. eigenvalues -- 3.95103 3.96832 3.98526 4.02570 4.14282 Alpha virt. eigenvalues -- 4.14894 4.17175 4.25811 4.29945 4.32502 Alpha virt. eigenvalues -- 4.40070 4.41285 4.53421 4.59498 4.61057 Alpha virt. eigenvalues -- 4.78865 4.81837 5.07376 5.07760 5.08448 Alpha virt. eigenvalues -- 5.08732 5.08764 5.21770 5.25472 5.30187 Alpha virt. eigenvalues -- 5.31684 5.42855 5.54825 5.85934 6.06265 Alpha virt. eigenvalues -- 6.19404 6.82743 6.83730 6.87068 6.88390 Alpha virt. eigenvalues -- 7.06412 7.08187 7.23762 7.25971 7.27863 Alpha virt. eigenvalues -- 7.30558 23.68489 23.90014 23.97901 23.99224 Alpha virt. eigenvalues -- 24.04631 24.08204 24.09413 24.13290 24.16253 Alpha virt. eigenvalues -- 24.18884 35.64522 50.02815 50.07710 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 16.074604 -3.954934 0.400647 0.007074 -0.093370 -0.062332 2 C -3.954934 17.801426 -1.394054 -0.034336 0.285360 0.167106 3 N 0.400647 -1.394054 6.904920 0.303331 -0.048393 -0.104851 4 C 0.007074 -0.034336 0.303331 6.322263 0.313267 -1.264621 5 O -0.093370 0.285360 -0.048393 0.313267 8.065098 0.044942 6 C -0.062332 0.167106 -0.104851 -1.264621 0.044942 6.965966 7 C -0.062332 0.167106 -0.104851 1.125008 -0.043638 -1.284276 8 C 0.007074 -0.034336 0.303331 -0.937378 0.032272 1.125008 9 O -0.093370 0.285360 -0.048393 0.032272 0.000758 -0.043638 10 H -0.001679 0.002824 -0.001478 0.015106 -0.000056 -0.056501 11 H 0.000342 0.002824 -0.001478 0.015106 -0.000056 -0.056501 12 H -0.001679 0.002824 -0.001478 -0.061534 0.000454 0.452111 13 H 0.000342 0.002824 -0.001478 -0.061534 0.000454 0.452111 14 C 0.840328 -0.250064 0.035688 -0.078461 -0.023172 0.003436 15 C 0.563699 -1.561556 0.064669 0.009465 -0.004452 -0.003162 16 C -1.261732 -0.250064 0.035688 -0.078461 -0.023172 0.003436 17 C -7.268016 -3.954934 0.400647 0.007074 -0.093370 -0.062332 18 H 0.020663 -0.167585 0.026170 0.007019 -0.000531 0.000836 19 H -0.001461 0.013773 0.000804 0.000717 0.000031 -0.000015 20 H 0.031331 -0.002770 0.000277 -0.000025 0.000001 -0.000006 21 H -0.058926 0.013773 0.000804 0.000717 0.000031 -0.000015 22 H 0.490766 -0.167585 0.026170 0.007019 -0.000531 0.000836 7 8 9 10 11 12 1 C -0.062332 0.007074 -0.093370 -0.001679 0.000342 -0.001679 2 C 0.167106 -0.034336 0.285360 0.002824 0.002824 0.002824 3 N -0.104851 0.303331 -0.048393 -0.001478 -0.001478 -0.001478 4 C 1.125008 -0.937378 0.032272 0.015106 0.015106 -0.061534 5 O -0.043638 0.032272 0.000758 -0.000056 -0.000056 0.000454 6 C -1.284276 1.125008 -0.043638 -0.056501 -0.056501 0.452111 7 C 6.965966 -1.264621 0.044942 0.452111 0.452111 -0.056501 8 C -1.264621 6.322263 0.313267 -0.061534 -0.061534 0.015106 9 O 0.044942 0.313267 8.065098 0.000454 0.000454 -0.000056 10 H 0.452111 -0.061534 0.000454 0.550623 -0.033600 -0.010529 11 H 0.452111 -0.061534 0.000454 -0.033600 0.550623 0.004270 12 H -0.056501 0.015106 -0.000056 -0.010529 0.004270 0.550623 13 H -0.056501 0.015106 -0.000056 0.004270 -0.010529 -0.033600 14 C 0.003436 -0.078461 -0.023172 0.000026 -0.000482 0.000026 15 C -0.003162 0.009465 -0.004452 0.000067 0.000067 0.000067 16 C 0.003436 -0.078461 -0.023172 -0.000482 0.000026 -0.000482 17 C -0.062332 0.007074 -0.093370 0.000342 -0.001679 0.000342 18 H 0.000836 0.007019 -0.000531 0.000011 -0.000041 0.000011 19 H -0.000015 0.000717 0.000031 -0.000000 0.000000 -0.000000 20 H -0.000006 -0.000025 0.000001 -0.000000 -0.000000 -0.000000 21 H -0.000015 0.000717 0.000031 0.000000 -0.000000 0.000000 22 H 0.000836 0.007019 -0.000531 -0.000041 0.000011 -0.000041 13 14 15 16 17 18 1 C 0.000342 0.840328 0.563699 -1.261732 -7.268016 0.020663 2 C 0.002824 -0.250064 -1.561556 -0.250064 -3.954934 -0.167585 3 N -0.001478 0.035688 0.064669 0.035688 0.400647 0.026170 4 C -0.061534 -0.078461 0.009465 -0.078461 0.007074 0.007019 5 O 0.000454 -0.023172 -0.004452 -0.023172 -0.093370 -0.000531 6 C 0.452111 0.003436 -0.003162 0.003436 -0.062332 0.000836 7 C -0.056501 0.003436 -0.003162 0.003436 -0.062332 0.000836 8 C 0.015106 -0.078461 0.009465 -0.078461 0.007074 0.007019 9 O -0.000056 -0.023172 -0.004452 -0.023172 -0.093370 -0.000531 10 H 0.004270 0.000026 0.000067 -0.000482 0.000342 0.000011 11 H -0.010529 -0.000482 0.000067 0.000026 -0.001679 -0.000041 12 H -0.033600 0.000026 0.000067 -0.000482 0.000342 0.000011 13 H 0.550623 -0.000482 0.000067 0.000026 -0.001679 -0.000041 14 C -0.000482 6.116491 0.187896 0.487208 -1.261732 -0.007693 15 C 0.000067 0.187896 5.512675 0.187896 0.563699 0.028516 16 C 0.000026 0.487208 0.187896 6.116491 0.840328 -0.059736 17 C -0.001679 -1.261732 0.563699 0.840328 16.074604 0.490766 18 H -0.000041 -0.007693 0.028516 -0.059736 0.490766 0.573394 19 H 0.000000 0.020199 -0.056181 0.416679 -0.058926 -0.006359 20 H -0.000000 -0.074281 0.426526 -0.074281 0.031331 -0.000405 21 H -0.000000 0.416679 -0.056181 0.020199 -0.001461 0.000106 22 H 0.000011 -0.059736 0.028516 -0.007693 0.020663 -0.000434 19 20 21 22 1 C -0.001461 0.031331 -0.058926 0.490766 2 C 0.013773 -0.002770 0.013773 -0.167585 3 N 0.000804 0.000277 0.000804 0.026170 4 C 0.000717 -0.000025 0.000717 0.007019 5 O 0.000031 0.000001 0.000031 -0.000531 6 C -0.000015 -0.000006 -0.000015 0.000836 7 C -0.000015 -0.000006 -0.000015 0.000836 8 C 0.000717 -0.000025 0.000717 0.007019 9 O 0.000031 0.000001 0.000031 -0.000531 10 H -0.000000 -0.000000 0.000000 -0.000041 11 H 0.000000 -0.000000 -0.000000 0.000011 12 H -0.000000 -0.000000 0.000000 -0.000041 13 H 0.000000 -0.000000 -0.000000 0.000011 14 C 0.020199 -0.074281 0.416679 -0.059736 15 C -0.056181 0.426526 -0.056181 0.028516 16 C 0.416679 -0.074281 0.020199 -0.007693 17 C -0.058926 0.031331 -0.001461 0.020663 18 H -0.006359 -0.000405 0.000106 -0.000434 19 H 0.587010 -0.005485 -0.000456 0.000106 20 H -0.005485 0.585285 -0.005485 -0.000405 21 H -0.000456 -0.005485 0.587010 -0.006359 22 H 0.000106 -0.000405 -0.006359 0.573394 Mulliken charges: 1 1 C 0.422959 2 C -0.972982 3 N 0.203306 4 C 0.350909 5 O -0.411926 6 C -0.277538 7 C -0.277538 8 C 0.350909 9 O -0.411926 10 H 0.140066 11 H 0.140066 12 H 0.140066 13 H 0.140066 14 C -0.253678 15 C 0.105857 16 C -0.253678 17 C 0.422959 18 H 0.088010 19 H 0.088831 20 H 0.088423 21 H 0.088831 22 H 0.088010 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.510969 2 C -0.972982 3 N 0.203306 4 C 0.350909 5 O -0.411926 6 C 0.002595 7 C 0.002595 8 C 0.350909 9 O -0.411926 14 C -0.164848 15 C 0.194280 16 C -0.164848 17 C 0.510969 Electronic spatial extent (au): = 2337.3822 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.1071 Tot= 1.1071 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.4261 YY= -95.3684 ZZ= -57.1453 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8871 YY= -22.0551 ZZ= 16.1680 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 17.0008 XYY= -0.0000 XXY= 0.0000 XXZ= 0.2268 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.9504 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.8323 YYYY= -714.9165 ZZZZ= -1982.1586 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -158.4771 XXZZ= -384.0112 YYZZ= -500.7558 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.528948456557D+02 E-N=-2.885919686873D+03 KE= 5.895430492498D+02 Symmetry A1 KE= 3.421039629660D+02 Symmetry A2 KE= 8.187729919379D+00 Symmetry B1 KE= 8.756182123594D+01 Symmetry B2 KE= 1.516895351284D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001238621 0.000000000 0.002684409 2 6 -0.002522214 -0.000000000 -0.001442390 3 7 0.004592513 0.000000000 0.002626341 4 6 -0.001606018 0.001038987 -0.000918441 5 8 -0.000813886 -0.000961724 -0.000465441 6 6 -0.000339997 -0.000049540 -0.000194436 7 6 -0.000339997 0.000049540 -0.000194436 8 6 -0.001606018 -0.001038987 -0.000918441 9 8 -0.000813886 0.000961724 -0.000465441 10 1 0.000199830 -0.000085892 0.000596440 11 1 0.000615396 -0.000085892 -0.000130233 12 1 0.000199830 0.000085892 0.000596440 13 1 0.000615396 0.000085892 -0.000130233 14 6 -0.000140338 -0.000000000 -0.001012405 15 6 0.000822970 0.000000000 0.000470635 16 6 -0.000943738 -0.000000000 0.000392449 17 6 0.001685516 -0.000000000 -0.002428841 18 1 0.000602160 0.000000000 0.001129125 19 1 -0.000129942 -0.000000000 -0.000140542 20 1 0.000069539 0.000000000 0.000039768 21 1 -0.000187026 -0.000000000 -0.000040724 22 1 0.001278533 0.000000000 -0.000053605 ------------------------------------------------------------------- Cartesian Forces: Max 0.004592513 RMS 0.001064515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002383845 RMS 0.000636587 Search for a local minimum. Step number 1 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00457 0.00860 0.00961 0.01146 0.01275 Eigenvalues --- 0.01545 0.01916 0.02198 0.02209 0.02210 Eigenvalues --- 0.02211 0.02216 0.02217 0.02221 0.02221 Eigenvalues --- 0.03979 0.04019 0.05293 0.05631 0.08497 Eigenvalues --- 0.08676 0.08715 0.10822 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.22675 0.23489 0.24790 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28819 0.29345 0.30302 Eigenvalues --- 0.34712 0.34712 0.34712 0.34712 0.35600 Eigenvalues --- 0.35612 0.35612 0.35865 0.35865 0.40777 Eigenvalues --- 0.42376 0.42776 0.42798 0.43741 0.47035 Eigenvalues --- 0.47075 0.47232 0.47421 1.02754 1.02754 RFO step: Lambda=-1.70929458D-04 EMin= 4.56957813D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00463805 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00001333 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 ClnCor: largest displacement from symmetrization is 2.20D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63047 -0.00209 0.00000 -0.00467 -0.00467 2.62580 R2 2.62561 0.00029 0.00000 0.00061 0.00061 2.62622 R3 2.04293 0.00113 0.00000 0.00316 0.00316 2.04609 R4 2.70510 0.00081 0.00000 0.00199 0.00199 2.70709 R5 2.63047 -0.00209 0.00000 -0.00467 -0.00467 2.62580 R6 2.65580 -0.00201 0.00000 -0.00457 -0.00456 2.65124 R7 2.65580 -0.00201 0.00000 -0.00457 -0.00456 2.65124 R8 2.27556 -0.00056 0.00000 -0.00054 -0.00054 2.27501 R9 2.87250 0.00079 0.00000 0.00265 0.00265 2.87515 R10 2.89043 0.00112 0.00000 0.00395 0.00394 2.89438 R11 2.06145 -0.00010 0.00000 -0.00028 -0.00028 2.06117 R12 2.06145 -0.00010 0.00000 -0.00028 -0.00028 2.06117 R13 2.87250 0.00079 0.00000 0.00265 0.00265 2.87515 R14 2.06145 -0.00010 0.00000 -0.00028 -0.00028 2.06117 R15 2.06145 -0.00010 0.00000 -0.00028 -0.00028 2.06117 R16 2.27556 -0.00056 0.00000 -0.00054 -0.00054 2.27501 R17 2.62834 0.00000 0.00000 0.00022 0.00022 2.62856 R18 2.04692 0.00004 0.00000 0.00011 0.00011 2.04704 R19 2.62834 0.00000 0.00000 0.00022 0.00022 2.62856 R20 2.04712 -0.00008 0.00000 -0.00022 -0.00022 2.04689 R21 2.62561 0.00029 0.00000 0.00061 0.00061 2.62622 R22 2.04692 0.00004 0.00000 0.00011 0.00011 2.04704 R23 2.04293 0.00113 0.00000 0.00316 0.00316 2.04609 A1 2.08657 0.00027 0.00000 0.00080 0.00080 2.08737 A2 2.09400 -0.00074 0.00000 -0.00418 -0.00418 2.08982 A3 2.10261 0.00047 0.00000 0.00338 0.00338 2.10599 A4 2.09028 -0.00035 0.00000 -0.00099 -0.00099 2.08929 A5 2.10263 0.00069 0.00000 0.00198 0.00198 2.10461 A6 2.09028 -0.00035 0.00000 -0.00099 -0.00099 2.08929 A7 2.15771 -0.00119 0.00000 -0.00438 -0.00438 2.15333 A8 2.15771 -0.00119 0.00000 -0.00438 -0.00438 2.15333 A9 1.96776 0.00238 0.00000 0.00876 0.00877 1.97653 A10 2.18427 -0.00092 0.00000 -0.00338 -0.00338 2.18090 A11 1.88773 -0.00094 0.00000 -0.00436 -0.00436 1.88337 A12 2.21118 0.00186 0.00000 0.00774 0.00774 2.21892 A13 1.84078 -0.00025 0.00000 -0.00002 -0.00002 1.84076 A14 1.88810 0.00027 0.00000 0.00335 0.00335 1.89145 A15 1.88810 0.00027 0.00000 0.00335 0.00335 1.89145 A16 1.98365 0.00006 0.00000 -0.00018 -0.00019 1.98346 A17 1.98365 0.00006 0.00000 -0.00018 -0.00019 1.98346 A18 1.87548 -0.00036 0.00000 -0.00563 -0.00564 1.86984 A19 1.84078 -0.00025 0.00000 -0.00002 -0.00002 1.84076 A20 1.98365 0.00006 0.00000 -0.00018 -0.00019 1.98346 A21 1.98365 0.00006 0.00000 -0.00018 -0.00019 1.98346 A22 1.88810 0.00027 0.00000 0.00335 0.00335 1.89145 A23 1.88810 0.00027 0.00000 0.00335 0.00335 1.89145 A24 1.87548 -0.00036 0.00000 -0.00563 -0.00564 1.86984 A25 1.88773 -0.00094 0.00000 -0.00436 -0.00436 1.88337 A26 2.18427 -0.00092 0.00000 -0.00338 -0.00338 2.18090 A27 2.21118 0.00186 0.00000 0.00774 0.00774 2.21892 A28 2.10000 -0.00080 0.00000 -0.00312 -0.00312 2.09687 A29 2.08550 0.00059 0.00000 0.00276 0.00276 2.08826 A30 2.09769 0.00021 0.00000 0.00037 0.00037 2.09806 A31 2.09060 0.00037 0.00000 0.00266 0.00266 2.09326 A32 2.09629 -0.00019 0.00000 -0.00133 -0.00133 2.09496 A33 2.09629 -0.00019 0.00000 -0.00133 -0.00133 2.09496 A34 2.10000 -0.00080 0.00000 -0.00312 -0.00312 2.09687 A35 2.09769 0.00021 0.00000 0.00037 0.00037 2.09806 A36 2.08550 0.00059 0.00000 0.00276 0.00276 2.08826 A37 2.08657 0.00027 0.00000 0.00080 0.00080 2.08737 A38 2.09400 -0.00074 0.00000 -0.00418 -0.00418 2.08982 A39 2.10261 0.00047 0.00000 0.00338 0.00338 2.10599 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.57080 -0.00000 0.00000 -0.00000 -0.00000 1.57080 D10 -1.57080 0.00000 0.00000 0.00000 -0.00000 -1.57080 D11 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D13 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 2.12829 0.00007 0.00000 0.00155 0.00155 2.12984 D27 -2.12829 -0.00007 0.00000 -0.00155 -0.00155 -2.12984 D28 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D29 -1.01330 0.00007 0.00000 0.00155 0.00155 -1.01175 D30 1.01330 -0.00007 0.00000 -0.00155 -0.00155 1.01175 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 2.06536 0.00020 0.00000 0.00398 0.00398 2.06934 D33 -2.06536 -0.00020 0.00000 -0.00398 -0.00398 -2.06934 D34 -2.06536 -0.00020 0.00000 -0.00398 -0.00398 -2.06934 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.15246 -0.00040 0.00000 -0.00797 -0.00796 2.14450 D37 2.06536 0.00020 0.00000 0.00398 0.00398 2.06934 D38 -2.15246 0.00040 0.00000 0.00797 0.00796 -2.14450 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -2.12829 -0.00007 0.00000 -0.00155 -0.00155 -2.12984 D43 1.01330 -0.00007 0.00000 -0.00155 -0.00155 1.01175 D44 2.12829 0.00007 0.00000 0.00155 0.00155 2.12984 D45 -1.01330 0.00007 0.00000 0.00155 0.00155 -1.01175 D46 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D57 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002384 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.021985 0.001800 NO RMS Displacement 0.004639 0.001200 NO Predicted change in Energy=-8.553315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001903 -0.000000 0.002773 2 6 0 0.000527 -0.000000 1.392284 3 7 0 1.244072 0.000000 2.103436 4 6 0 1.914083 1.171585 2.486598 5 8 0 1.528231 2.290409 2.265939 6 6 0 3.186996 0.765819 3.214544 7 6 0 3.186996 -0.765819 3.214544 8 6 0 1.914083 -1.171585 2.486598 9 8 0 1.528231 -2.290409 2.265939 10 1 0 4.037359 -1.203258 2.689940 11 1 0 3.166080 -1.203258 4.213488 12 1 0 4.037359 1.203258 2.689940 13 1 0 3.166080 1.203258 4.213488 14 6 0 -1.205814 -0.000000 -0.684825 15 6 0 -2.407954 -0.000000 0.014935 16 6 0 -2.401442 -0.000000 1.405893 17 6 0 -1.196366 -0.000000 2.098109 18 1 0 -1.181426 -0.000000 3.180751 19 1 0 -3.335008 -0.000000 1.955322 20 1 0 -3.348228 -0.000000 -0.522784 21 1 0 -1.205695 -0.000000 -1.768070 22 1 0 0.942587 -0.000000 -0.533372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389511 0.000000 3 N 2.440444 1.432530 0.000000 4 C 3.346406 2.496364 1.402975 0.000000 5 O 3.563365 2.888447 2.313682 1.203885 0.000000 6 C 4.587676 3.749760 2.365586 1.521466 2.444530 7 C 4.587676 3.749760 2.365586 2.429763 3.604425 8 C 3.346406 2.496364 1.402975 2.343169 3.490411 9 O 3.563365 2.888447 2.313682 3.490411 4.580818 10 H 4.995358 4.407693 3.097461 3.192103 4.322176 11 H 5.402774 4.407693 3.097461 3.192103 4.322176 12 H 4.995358 4.407693 3.097461 2.133225 2.767200 13 H 5.402774 4.407693 3.097461 2.133225 2.767200 14 C 1.389737 2.402007 3.711649 4.600466 4.629037 15 C 2.409888 2.774503 4.207033 5.114854 5.080014 16 C 2.782950 2.402007 3.711649 4.600466 4.629037 17 C 2.413769 1.389511 2.440444 3.346406 3.563365 18 H 3.391137 2.143742 2.653987 3.381809 3.664027 19 H 3.866190 3.382721 4.581475 5.404427 5.384566 20 H 3.391104 3.857672 5.290203 6.174213 6.066531 21 H 2.143403 3.382721 4.581475 5.404427 5.384566 22 H 1.082746 2.143742 2.653987 3.381809 3.664027 6 7 8 9 10 6 C 0.000000 7 C 1.531639 0.000000 8 C 2.429763 1.521466 0.000000 9 O 3.604425 2.444530 1.203885 0.000000 10 H 2.208074 1.090724 2.133225 2.767200 0.000000 11 H 2.208074 1.090724 2.133225 2.767200 1.755086 12 H 1.090724 2.208074 3.192103 4.322176 2.406516 13 H 1.090724 2.208074 3.192103 4.322176 2.978531 14 C 5.923541 5.923541 4.600466 4.629037 6.350411 15 C 6.490566 6.490566 5.114854 5.080014 7.081351 16 C 5.923541 5.923541 4.600466 4.629037 6.674935 17 C 4.587676 4.587676 3.346406 3.563365 5.402774 18 H 4.435169 4.435169 3.381809 3.664027 5.378144 19 H 6.686453 6.686453 5.404427 5.384566 7.505950 20 H 7.567248 7.567248 6.174213 6.066531 8.143482 21 H 6.686453 6.686453 5.404427 5.384566 6.986508 22 H 4.435169 4.435169 3.381809 3.664027 4.627654 11 12 13 14 15 11 H 0.000000 12 H 2.978531 0.000000 13 H 2.406516 1.755086 0.000000 14 C 6.674935 6.350411 6.674935 0.000000 15 C 7.081351 7.081351 7.081351 1.390973 0.000000 16 C 6.350411 6.674935 6.350411 2.408449 1.390973 17 C 4.995358 5.402774 4.995358 2.782950 2.409888 18 H 4.627654 5.378144 4.627654 3.865653 3.395109 19 H 6.986508 7.505950 6.986508 3.391732 2.150472 20 H 8.143482 8.143482 8.143482 2.148533 1.083169 21 H 7.505950 6.986508 7.505950 1.083245 2.150472 22 H 5.378144 4.627654 5.378144 2.153732 3.395109 16 17 18 19 20 16 C 0.000000 17 C 1.389737 0.000000 18 H 2.153732 1.082746 0.000000 19 H 1.083245 2.143403 2.477821 0.000000 20 H 2.148533 3.391104 4.290828 2.478141 0.000000 21 H 3.391732 3.866190 4.948881 4.289244 2.478141 22 H 3.865653 3.391137 4.278568 4.948881 4.290828 21 22 21 H 0.000000 22 H 2.477821 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C4H4),SGV'(C4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Omega: Change in point group or standard orientation. Old FWG=C02V [C2(H1C1C1N1),SGV(C4O2),SGV'(C4H4),X(H4)] New FWG=C02V [C2(H1C1C1N1),SGV(C4H4),SGV'(C4O2),X(H4)] Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.206884 -1.406692 2 6 0 -0.000000 -0.000000 -0.718091 3 7 0 0.000000 0.000000 0.714439 4 6 0 -1.171585 0.000000 1.486273 5 8 0 -2.290409 0.000000 1.041782 6 6 0 -0.765819 0.000000 2.952634 7 6 0 0.765819 0.000000 2.952634 8 6 0 1.171585 -0.000000 1.486273 9 8 0 2.290409 -0.000000 1.041782 10 1 0 1.203258 0.877543 3.430383 11 1 0 1.203258 -0.877543 3.430383 12 1 0 -1.203258 0.877543 3.430383 13 1 0 -1.203258 -0.877543 3.430383 14 6 0 -0.000000 1.204225 -2.796427 15 6 0 -0.000000 -0.000000 -3.492595 16 6 0 -0.000000 -1.204225 -2.796427 17 6 0 -0.000000 -1.206884 -1.406692 18 1 0 -0.000000 -2.139284 -0.856266 19 1 0 -0.000000 -2.144622 -3.334081 20 1 0 -0.000000 -0.000000 -4.575764 21 1 0 0.000000 2.144622 -3.334081 22 1 0 0.000000 2.139284 -0.856266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6196285 0.5771572 0.5028916 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 106 symmetry adapted cartesian basis functions of B1 symmetry. There are 101 symmetry adapted cartesian basis functions of B2 symmetry. There are 154 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 97 symmetry adapted basis functions of B2 symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.4455954156 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 405 RedAO= T EigKep= 1.25D-06 NBF= 154 54 100 97 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 154 54 100 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122276/Gau-1320876.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.707107 -0.000000 -0.000000 -0.707107 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B1) (A1) (A1) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -591.892646313 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000000812 0.000000000 0.000098388 2 6 -0.000923951 -0.000000000 -0.000528384 3 7 0.001655791 0.000000000 0.000946905 4 6 -0.000526784 -0.000117918 -0.000301254 5 8 -0.000063312 -0.000085890 -0.000036207 6 6 -0.000178167 -0.000058697 -0.000101889 7 6 -0.000178167 0.000058697 -0.000101889 8 6 -0.000526784 0.000117918 -0.000301254 9 8 -0.000063312 0.000085890 -0.000036207 10 1 0.000140303 0.000015651 0.000094445 11 1 0.000152549 0.000015651 0.000073030 12 1 0.000140303 -0.000015651 0.000094445 13 1 0.000152549 -0.000015651 0.000073030 14 6 0.000039948 -0.000000000 -0.000316010 15 6 0.000269350 0.000000000 0.000154034 16 6 -0.000252104 -0.000000000 0.000194683 17 6 0.000085211 0.000000000 -0.000049194 18 1 0.000098739 0.000000000 0.000050187 19 1 0.000023441 -0.000000000 -0.000110910 20 1 -0.000056036 -0.000000000 -0.000032046 21 1 -0.000083704 0.000000000 0.000076447 22 1 0.000093327 0.000000000 0.000059651 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655791 RMS 0.000305018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812104 RMS 0.000134573 Search for a local minimum. Step number 2 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -9.96D-05 DEPred=-8.55D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 5.0454D-01 8.8240D-02 Trust test= 1.16D+00 RLast= 2.94D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00457 0.00855 0.00956 0.01150 0.01275 Eigenvalues --- 0.01545 0.01917 0.02198 0.02209 0.02210 Eigenvalues --- 0.02211 0.02216 0.02217 0.02221 0.02221 Eigenvalues --- 0.03962 0.04013 0.05303 0.05365 0.08505 Eigenvalues --- 0.08667 0.08713 0.10834 0.15648 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.21164 0.22000 Eigenvalues --- 0.22665 0.23094 0.24105 0.25000 0.25000 Eigenvalues --- 0.25000 0.25175 0.28663 0.29346 0.30154 Eigenvalues --- 0.34712 0.34712 0.34712 0.34743 0.35568 Eigenvalues --- 0.35603 0.35612 0.35865 0.35920 0.39297 Eigenvalues --- 0.41803 0.42802 0.43324 0.43755 0.47034 Eigenvalues --- 0.47232 0.47411 0.47700 1.02752 1.02754 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-9.97273461D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25826 -0.25826 Iteration 1 RMS(Cart)= 0.00088386 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 7.52D-12 for atom 20. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62580 -0.00009 -0.00121 0.00084 -0.00036 2.62543 R2 2.62622 0.00003 0.00016 -0.00006 0.00010 2.62632 R3 2.04609 0.00005 0.00082 -0.00056 0.00025 2.04635 R4 2.70709 0.00081 0.00051 0.00192 0.00244 2.70953 R5 2.62580 -0.00009 -0.00121 0.00084 -0.00036 2.62543 R6 2.65124 -0.00055 -0.00118 -0.00043 -0.00161 2.64963 R7 2.65124 -0.00055 -0.00118 -0.00043 -0.00161 2.64963 R8 2.27501 -0.00005 -0.00014 0.00006 -0.00008 2.27494 R9 2.87515 0.00015 0.00068 -0.00000 0.00068 2.87583 R10 2.89438 0.00000 0.00102 -0.00086 0.00016 2.89453 R11 2.06117 0.00006 -0.00007 0.00027 0.00019 2.06136 R12 2.06117 0.00006 -0.00007 0.00027 0.00019 2.06136 R13 2.87515 0.00015 0.00068 -0.00000 0.00068 2.87583 R14 2.06117 0.00006 -0.00007 0.00027 0.00019 2.06136 R15 2.06117 0.00006 -0.00007 0.00027 0.00019 2.06136 R16 2.27501 -0.00005 -0.00014 0.00006 -0.00008 2.27494 R17 2.62856 0.00005 0.00006 0.00009 0.00014 2.62870 R18 2.04704 -0.00008 0.00003 -0.00028 -0.00025 2.04678 R19 2.62856 0.00005 0.00006 0.00009 0.00014 2.62870 R20 2.04689 0.00006 -0.00006 0.00027 0.00021 2.04710 R21 2.62622 0.00003 0.00016 -0.00006 0.00010 2.62632 R22 2.04704 -0.00008 0.00003 -0.00028 -0.00025 2.04678 R23 2.04609 0.00005 0.00082 -0.00056 0.00025 2.04635 A1 2.08737 -0.00004 0.00021 -0.00042 -0.00021 2.08716 A2 2.08982 -0.00008 -0.00108 0.00034 -0.00074 2.08908 A3 2.10599 0.00012 0.00087 0.00008 0.00095 2.10695 A4 2.08929 -0.00009 -0.00026 -0.00021 -0.00046 2.08883 A5 2.10461 0.00019 0.00051 0.00041 0.00093 2.10554 A6 2.08929 -0.00009 -0.00026 -0.00021 -0.00046 2.08883 A7 2.15333 -0.00022 -0.00113 0.00008 -0.00105 2.15228 A8 2.15333 -0.00022 -0.00113 0.00008 -0.00105 2.15228 A9 1.97653 0.00044 0.00226 -0.00016 0.00211 1.97863 A10 2.18090 -0.00004 -0.00087 0.00070 -0.00017 2.18073 A11 1.88337 -0.00016 -0.00113 0.00010 -0.00103 1.88234 A12 2.21892 0.00019 0.00200 -0.00080 0.00120 2.22012 A13 1.84076 -0.00006 -0.00001 -0.00002 -0.00003 1.84073 A14 1.89145 0.00010 0.00087 0.00068 0.00155 1.89300 A15 1.89145 0.00010 0.00087 0.00068 0.00155 1.89300 A16 1.98346 -0.00003 -0.00005 -0.00066 -0.00071 1.98275 A17 1.98346 -0.00003 -0.00005 -0.00066 -0.00071 1.98275 A18 1.86984 -0.00005 -0.00146 0.00011 -0.00135 1.86849 A19 1.84076 -0.00006 -0.00001 -0.00002 -0.00003 1.84073 A20 1.98346 -0.00003 -0.00005 -0.00066 -0.00071 1.98275 A21 1.98346 -0.00003 -0.00005 -0.00066 -0.00071 1.98275 A22 1.89145 0.00010 0.00087 0.00068 0.00155 1.89300 A23 1.89145 0.00010 0.00087 0.00068 0.00155 1.89300 A24 1.86984 -0.00005 -0.00146 0.00011 -0.00135 1.86849 A25 1.88337 -0.00016 -0.00113 0.00010 -0.00103 1.88234 A26 2.18090 -0.00004 -0.00087 0.00070 -0.00017 2.18073 A27 2.21892 0.00019 0.00200 -0.00080 0.00120 2.22012 A28 2.09687 -0.00015 -0.00081 -0.00006 -0.00087 2.09600 A29 2.08826 0.00016 0.00071 0.00039 0.00111 2.08936 A30 2.09806 -0.00001 0.00009 -0.00033 -0.00024 2.09782 A31 2.09326 0.00020 0.00069 0.00055 0.00124 2.09451 A32 2.09496 -0.00010 -0.00034 -0.00028 -0.00062 2.09434 A33 2.09496 -0.00010 -0.00034 -0.00028 -0.00062 2.09434 A34 2.09687 -0.00015 -0.00081 -0.00006 -0.00087 2.09600 A35 2.09806 -0.00001 0.00009 -0.00033 -0.00024 2.09782 A36 2.08826 0.00016 0.00071 0.00039 0.00111 2.08936 A37 2.08737 -0.00004 0.00021 -0.00042 -0.00021 2.08716 A38 2.08982 -0.00008 -0.00108 0.00034 -0.00074 2.08908 A39 2.10599 0.00012 0.00087 0.00008 0.00095 2.10695 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.57080 -0.00000 0.00000 -0.00000 -0.00000 1.57080 D10 -1.57080 0.00000 0.00000 0.00000 0.00000 -1.57080 D11 -1.57080 -0.00000 -0.00000 -0.00000 -0.00000 -1.57080 D12 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 2.12984 -0.00002 0.00040 -0.00043 -0.00003 2.12981 D27 -2.12984 0.00002 -0.00040 0.00043 0.00003 -2.12981 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.01175 -0.00002 0.00040 -0.00043 -0.00003 -1.01178 D30 1.01175 0.00002 -0.00040 0.00043 0.00003 1.01178 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 2.06934 0.00006 0.00103 0.00046 0.00148 2.07083 D33 -2.06934 -0.00006 -0.00103 -0.00046 -0.00148 -2.07083 D34 -2.06934 -0.00006 -0.00103 -0.00046 -0.00148 -2.07083 D35 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 2.14450 -0.00013 -0.00206 -0.00091 -0.00297 2.14153 D37 2.06934 0.00006 0.00103 0.00046 0.00148 2.07083 D38 -2.14450 0.00013 0.00206 0.00091 0.00297 -2.14153 D39 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D40 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -2.12984 0.00002 -0.00040 0.00043 0.00003 -2.12981 D43 1.01175 0.00002 -0.00040 0.00043 0.00003 1.01178 D44 2.12984 -0.00002 0.00040 -0.00043 -0.00003 2.12981 D45 -1.01175 -0.00002 0.00040 -0.00043 -0.00003 -1.01178 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D57 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.003717 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-4.986323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002112 -0.000000 0.002717 2 6 0 0.000093 -0.000000 1.392035 3 7 0 1.244758 0.000000 2.103828 4 6 0 1.913291 1.171684 2.486145 5 8 0 1.526264 2.289927 2.264814 6 6 0 3.186514 0.765861 3.214268 7 6 0 3.186514 -0.765861 3.214268 8 6 0 1.913291 -1.171684 2.486145 9 8 0 1.526264 -2.289927 2.264814 10 1 0 4.037998 -1.202629 2.690715 11 1 0 3.167073 -1.202629 4.213646 12 1 0 4.037998 1.202629 2.690715 13 1 0 3.167073 1.202629 4.213646 14 6 0 -1.205480 -0.000000 -0.685208 15 6 0 -2.407251 -0.000000 0.015337 16 6 0 -2.401602 -0.000000 1.406374 17 6 0 -1.196308 -0.000000 2.098317 18 1 0 -1.180063 -0.000000 3.181075 19 1 0 -3.335524 -0.000000 1.954934 20 1 0 -3.347622 -0.000000 -0.522437 21 1 0 -1.206291 -0.000000 -1.768317 22 1 0 0.943557 -0.000000 -0.532362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389319 0.000000 3 N 2.441072 1.433820 0.000000 4 C 3.345573 2.496046 1.402122 0.000000 5 O 3.561445 2.886990 2.312775 1.203845 0.000000 6 C 4.587049 3.749714 2.364326 1.521825 2.445541 7 C 4.587049 3.749714 2.364326 2.430091 3.604959 8 C 3.345573 2.496046 1.402122 2.343369 3.490205 9 O 3.561445 2.886990 2.312775 3.490205 4.579854 10 H 4.996001 4.408806 3.097248 3.192741 4.322979 11 H 5.403260 4.408806 3.097248 3.192741 4.322979 12 H 4.996001 4.408806 3.097248 2.134757 2.769913 13 H 5.403260 4.408806 3.097248 2.134757 2.769913 14 C 1.389791 2.401738 3.712463 4.599680 4.626967 15 C 2.409396 2.773194 4.207014 5.113201 5.077052 16 C 2.783540 2.401738 3.712463 4.599680 4.626967 17 C 2.414073 1.389319 2.441072 3.345573 3.561445 18 H 3.391091 2.143229 2.653341 3.380032 3.661627 19 H 3.866647 3.382779 4.582701 5.404173 5.383008 20 H 3.390650 3.856475 5.290295 6.172651 6.063605 21 H 2.144016 3.382779 4.582701 5.404173 5.383008 22 H 1.082880 2.143229 2.653341 3.380032 3.661627 6 7 8 9 10 6 C 0.000000 7 C 1.531722 0.000000 8 C 2.430091 1.521825 0.000000 9 O 3.604959 2.445541 1.203845 0.000000 10 H 2.207734 1.090826 2.134757 2.769913 0.000000 11 H 2.207734 1.090826 2.134757 2.769913 1.754375 12 H 1.090826 2.207734 3.192741 4.322979 2.405259 13 H 1.090826 2.207734 3.192741 4.322979 2.977096 14 C 5.923011 5.923011 4.599680 4.626967 6.351160 15 C 6.489215 6.489215 5.113201 5.077052 7.081328 16 C 5.923011 5.923011 4.599680 4.626967 6.675650 17 C 4.587049 4.587049 3.345573 3.561445 5.403260 18 H 4.433355 4.433355 3.380032 3.661627 5.377261 19 H 6.686512 6.686512 5.404173 5.383008 7.507098 20 H 7.566005 7.566005 6.172651 6.063605 8.143589 21 H 6.686512 6.686512 5.404173 5.383008 6.987980 22 H 4.433355 4.433355 3.380032 3.661627 4.627106 11 12 13 14 15 11 H 0.000000 12 H 2.977096 0.000000 13 H 2.405259 1.754375 0.000000 14 C 6.675650 6.351160 6.675650 0.000000 15 C 7.081328 7.081328 7.081328 1.391049 0.000000 16 C 6.351160 6.675650 6.351160 2.409445 1.391049 17 C 4.996001 5.403260 4.996001 2.783540 2.409396 18 H 4.627106 5.377261 4.627106 3.866366 3.395274 19 H 6.987980 7.507098 6.987980 3.392261 2.150285 20 H 8.143589 8.143589 8.143589 2.148317 1.083281 21 H 7.507098 6.987980 7.507098 1.083110 2.150285 22 H 5.377261 4.627106 5.377261 2.154465 3.395274 16 17 18 19 20 16 C 0.000000 17 C 1.389791 0.000000 18 H 2.154465 1.082880 0.000000 19 H 1.083110 2.144016 2.479805 0.000000 20 H 2.148317 3.390650 4.291190 2.477401 0.000000 21 H 3.392261 3.866647 4.949462 4.289083 2.477401 22 H 3.866366 3.391091 4.277777 4.949462 4.291190 21 22 21 H 0.000000 22 H 2.479805 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C4H4),SGV'(C4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207037 -1.406130 2 6 0 0.000000 0.000000 -0.718183 3 7 0 -0.000000 -0.000000 0.715637 4 6 0 -1.171684 0.000000 1.485769 5 8 0 -2.289927 0.000000 1.039925 6 6 0 -0.765861 0.000000 2.952486 7 6 0 0.765861 -0.000000 2.952486 8 6 0 1.171684 -0.000000 1.485769 9 8 0 2.289927 -0.000000 1.039925 10 1 0 1.202629 0.877188 3.431732 11 1 0 1.202629 -0.877188 3.431732 12 1 0 -1.202629 0.877188 3.431732 13 1 0 -1.202629 -0.877188 3.431732 14 6 0 0.000000 1.204722 -2.795919 15 6 0 0.000000 0.000000 -3.491376 16 6 0 -0.000000 -1.204722 -2.795919 17 6 0 -0.000000 -1.207037 -1.406130 18 1 0 0.000000 -2.138889 -0.854514 19 1 0 0.000000 -2.144541 -3.334312 20 1 0 0.000000 0.000000 -4.574658 21 1 0 0.000000 2.144541 -3.334312 22 1 0 0.000000 2.138889 -0.854514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6198287 0.5773604 0.5030962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 106 symmetry adapted cartesian basis functions of B1 symmetry. There are 101 symmetry adapted cartesian basis functions of B2 symmetry. There are 154 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 97 symmetry adapted basis functions of B2 symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5015331424 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 405 RedAO= T EigKep= 1.24D-06 NBF= 154 54 100 97 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 154 54 100 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122276/Gau-1320876.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1) (A1) (A1) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B1) 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) = -591.892651594 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0040 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000115363 0.000000000 -0.000037672 2 6 -0.000266542 -0.000000000 -0.000152429 3 7 0.000247536 0.000000000 0.000141560 4 6 -0.000047735 -0.000129241 -0.000027298 5 8 0.000010791 0.000068842 0.000006171 6 6 0.000003011 0.000059432 0.000001722 7 6 0.000003011 -0.000059432 0.000001722 8 6 -0.000047735 0.000129241 -0.000027298 9 8 0.000010791 -0.000068842 0.000006171 10 1 -0.000004147 -0.000006038 -0.000009734 11 1 -0.000010492 -0.000006038 0.000001362 12 1 -0.000004147 0.000006038 -0.000009734 13 1 -0.000010492 0.000006038 0.000001362 14 6 0.000002508 0.000000000 0.000029810 15 6 0.000007375 0.000000000 0.000004218 16 6 0.000026964 -0.000000000 -0.000012955 17 6 0.000026033 0.000000000 0.000118533 18 1 0.000003881 -0.000000000 -0.000037993 19 1 -0.000003456 -0.000000000 -0.000021805 20 1 -0.000011195 -0.000000000 -0.000006402 21 1 -0.000020546 0.000000000 0.000008079 22 1 -0.000030777 0.000000000 0.000022612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266542 RMS 0.000063710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173246 RMS 0.000025749 Search for a local minimum. Step number 3 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.28D-06 DEPred=-4.99D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-03 DXNew= 5.0454D-01 2.6315D-02 Trust test= 1.06D+00 RLast= 8.77D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00457 0.00855 0.00956 0.01151 0.01275 Eigenvalues --- 0.01546 0.01917 0.02198 0.02209 0.02210 Eigenvalues --- 0.02211 0.02216 0.02217 0.02221 0.02221 Eigenvalues --- 0.03958 0.04012 0.05312 0.05533 0.08505 Eigenvalues --- 0.08659 0.08764 0.10837 0.15242 0.16000 Eigenvalues --- 0.16000 0.16000 0.16042 0.20686 0.22000 Eigenvalues --- 0.22571 0.22662 0.24478 0.25000 0.25000 Eigenvalues --- 0.25000 0.25844 0.28373 0.29346 0.30358 Eigenvalues --- 0.34712 0.34712 0.34712 0.34735 0.35501 Eigenvalues --- 0.35605 0.35612 0.35865 0.36032 0.37149 Eigenvalues --- 0.41989 0.42806 0.43349 0.43758 0.47034 Eigenvalues --- 0.47232 0.47414 0.47708 1.02754 1.03015 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.70401165D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04146 -0.04626 0.00480 Iteration 1 RMS(Cart)= 0.00009844 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.84D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00001 0.00001 -0.00006 -0.00005 2.62538 R2 2.62632 -0.00000 0.00000 0.00000 0.00000 2.62633 R3 2.04635 -0.00004 -0.00000 -0.00009 -0.00009 2.04625 R4 2.70953 0.00017 0.00009 0.00042 0.00051 2.71004 R5 2.62543 -0.00001 0.00001 -0.00006 -0.00005 2.62538 R6 2.64963 -0.00006 -0.00004 -0.00016 -0.00021 2.64942 R7 2.64963 -0.00006 -0.00004 -0.00016 -0.00021 2.64942 R8 2.27494 0.00006 -0.00000 0.00006 0.00006 2.27500 R9 2.87583 -0.00002 0.00002 -0.00005 -0.00004 2.87580 R10 2.89453 0.00004 -0.00001 0.00022 0.00021 2.89474 R11 2.06136 0.00000 0.00001 0.00001 0.00001 2.06138 R12 2.06136 0.00000 0.00001 0.00001 0.00001 2.06138 R13 2.87583 -0.00002 0.00002 -0.00005 -0.00004 2.87580 R14 2.06136 0.00000 0.00001 0.00001 0.00001 2.06138 R15 2.06136 0.00000 0.00001 0.00001 0.00001 2.06138 R16 2.27494 0.00006 -0.00000 0.00006 0.00006 2.27500 R17 2.62870 -0.00001 0.00000 -0.00003 -0.00002 2.62868 R18 2.04678 -0.00001 -0.00001 -0.00002 -0.00003 2.04675 R19 2.62870 -0.00001 0.00000 -0.00003 -0.00002 2.62868 R20 2.04710 0.00001 0.00001 0.00003 0.00004 2.04715 R21 2.62632 -0.00000 0.00000 0.00000 0.00000 2.62633 R22 2.04678 -0.00001 -0.00001 -0.00002 -0.00003 2.04675 R23 2.04635 -0.00004 -0.00000 -0.00009 -0.00009 2.04625 A1 2.08716 -0.00005 -0.00001 -0.00023 -0.00024 2.08692 A2 2.08908 0.00002 -0.00001 0.00007 0.00006 2.08914 A3 2.10695 0.00003 0.00002 0.00016 0.00019 2.10713 A4 2.08883 -0.00004 -0.00001 -0.00017 -0.00018 2.08864 A5 2.10554 0.00007 0.00003 0.00034 0.00036 2.10590 A6 2.08883 -0.00004 -0.00001 -0.00017 -0.00018 2.08864 A7 2.15228 -0.00001 -0.00002 -0.00006 -0.00008 2.15219 A8 2.15228 -0.00001 -0.00002 -0.00006 -0.00008 2.15219 A9 1.97863 0.00003 0.00005 0.00012 0.00016 1.97880 A10 2.18073 0.00004 0.00001 0.00014 0.00015 2.18088 A11 1.88234 0.00000 -0.00002 -0.00001 -0.00003 1.88231 A12 2.22012 -0.00004 0.00001 -0.00014 -0.00013 2.21999 A13 1.84073 -0.00002 -0.00000 -0.00005 -0.00005 1.84068 A14 1.89300 -0.00000 0.00005 -0.00009 -0.00004 1.89296 A15 1.89300 -0.00000 0.00005 -0.00009 -0.00004 1.89296 A16 1.98275 0.00001 -0.00003 0.00008 0.00005 1.98281 A17 1.98275 0.00001 -0.00003 0.00008 0.00005 1.98281 A18 1.86849 -0.00000 -0.00003 0.00005 0.00002 1.86851 A19 1.84073 -0.00002 -0.00000 -0.00005 -0.00005 1.84068 A20 1.98275 0.00001 -0.00003 0.00008 0.00005 1.98281 A21 1.98275 0.00001 -0.00003 0.00008 0.00005 1.98281 A22 1.89300 -0.00000 0.00005 -0.00009 -0.00004 1.89296 A23 1.89300 -0.00000 0.00005 -0.00009 -0.00004 1.89296 A24 1.86849 -0.00000 -0.00003 0.00005 0.00002 1.86851 A25 1.88234 0.00000 -0.00002 -0.00001 -0.00003 1.88231 A26 2.18073 0.00004 0.00001 0.00014 0.00015 2.18088 A27 2.22012 -0.00004 0.00001 -0.00014 -0.00013 2.21999 A28 2.09600 0.00001 -0.00002 0.00004 0.00002 2.09602 A29 2.08936 0.00002 0.00003 0.00012 0.00015 2.08951 A30 2.09782 -0.00003 -0.00001 -0.00016 -0.00017 2.09765 A31 2.09451 0.00001 0.00004 0.00004 0.00008 2.09459 A32 2.09434 -0.00001 -0.00002 -0.00002 -0.00004 2.09430 A33 2.09434 -0.00001 -0.00002 -0.00002 -0.00004 2.09430 A34 2.09600 0.00001 -0.00002 0.00004 0.00002 2.09602 A35 2.09782 -0.00003 -0.00001 -0.00016 -0.00017 2.09765 A36 2.08936 0.00002 0.00003 0.00012 0.00015 2.08951 A37 2.08716 -0.00005 -0.00001 -0.00023 -0.00024 2.08692 A38 2.08908 0.00002 -0.00001 0.00007 0.00006 2.08914 A39 2.10695 0.00003 0.00002 0.00016 0.00019 2.10713 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 D10 -1.57080 -0.00000 -0.00000 0.00000 0.00000 -1.57080 D11 -1.57080 0.00000 -0.00000 -0.00000 0.00000 -1.57080 D12 1.57080 -0.00000 0.00000 0.00000 0.00000 1.57080 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 2.12981 0.00000 -0.00001 0.00002 0.00001 2.12983 D27 -2.12981 -0.00000 0.00001 -0.00002 -0.00001 -2.12983 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D29 -1.01178 0.00000 -0.00001 0.00002 0.00001 -1.01177 D30 1.01178 -0.00000 0.00001 -0.00002 -0.00001 1.01177 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 2.07083 -0.00001 0.00004 -0.00010 -0.00006 2.07077 D33 -2.07083 0.00001 -0.00004 0.00010 0.00006 -2.07077 D34 -2.07083 0.00001 -0.00004 0.00010 0.00006 -2.07077 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 2.14153 0.00001 -0.00008 0.00019 0.00011 2.14164 D37 2.07083 -0.00001 0.00004 -0.00010 -0.00006 2.07077 D38 -2.14153 -0.00001 0.00008 -0.00019 -0.00011 -2.14164 D39 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D40 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D42 -2.12981 -0.00000 0.00001 -0.00002 -0.00001 -2.12983 D43 1.01178 -0.00000 0.00001 -0.00002 -0.00001 1.01177 D44 2.12981 0.00000 -0.00001 0.00002 0.00001 2.12983 D45 -1.01178 0.00000 -0.00001 0.00002 0.00001 -1.01177 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D57 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-1.351740D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4338 -DE/DX = 0.0002 ! ! R5 R(2,17) 1.3893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4021 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.4021 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.2038 -DE/DX = 0.0001 ! ! R9 R(4,6) 1.5218 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5317 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5218 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2038 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3898 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5855 -DE/DX = -0.0001 ! ! A2 A(2,1,22) 119.6955 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.7191 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6809 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6383 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 119.6809 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3164 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3164 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3673 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9464 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8502 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.2033 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4661 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4609 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4609 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6033 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6033 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0565 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4661 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6033 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6033 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4609 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4609 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0565 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.8502 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9464 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.2033 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.0922 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.7116 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1961 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.0064 -DE/DX = 0.0 ! ! A32 A(14,15,20) 119.9968 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.9968 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.0922 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1961 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.7116 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5855 -DE/DX = -0.0001 ! ! A38 A(2,17,18) 119.6955 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.7191 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) 0.0 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 180.0 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 180.0 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 90.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -90.0 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -90.0 -DE/DX = 0.0 ! ! D12 D(17,2,3,8) 90.0 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.0293 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.0293 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.9707 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.9707 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.6497 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.6497 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.6497 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.0 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.7006 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.6497 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.7006 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.0 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.0293 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.9707 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.0293 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.9707 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.0 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 180.0 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 180.0 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 180.0 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 180.0 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.0 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 180.0 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002112 -0.000000 0.002717 2 6 0 0.000093 -0.000000 1.392035 3 7 0 1.244758 0.000000 2.103828 4 6 0 1.913291 1.171684 2.486145 5 8 0 1.526264 2.289927 2.264814 6 6 0 3.186514 0.765861 3.214268 7 6 0 3.186514 -0.765861 3.214268 8 6 0 1.913291 -1.171684 2.486145 9 8 0 1.526264 -2.289927 2.264814 10 1 0 4.037998 -1.202629 2.690715 11 1 0 3.167073 -1.202629 4.213646 12 1 0 4.037998 1.202629 2.690715 13 1 0 3.167073 1.202629 4.213646 14 6 0 -1.205480 -0.000000 -0.685208 15 6 0 -2.407251 -0.000000 0.015337 16 6 0 -2.401602 -0.000000 1.406374 17 6 0 -1.196308 -0.000000 2.098317 18 1 0 -1.180063 -0.000000 3.181075 19 1 0 -3.335524 -0.000000 1.954934 20 1 0 -3.347622 -0.000000 -0.522437 21 1 0 -1.206291 -0.000000 -1.768317 22 1 0 0.943557 -0.000000 -0.532362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389319 0.000000 3 N 2.441072 1.433820 0.000000 4 C 3.345573 2.496046 1.402122 0.000000 5 O 3.561445 2.886990 2.312775 1.203845 0.000000 6 C 4.587049 3.749714 2.364326 1.521825 2.445541 7 C 4.587049 3.749714 2.364326 2.430091 3.604959 8 C 3.345573 2.496046 1.402122 2.343369 3.490205 9 O 3.561445 2.886990 2.312775 3.490205 4.579854 10 H 4.996001 4.408806 3.097248 3.192741 4.322979 11 H 5.403260 4.408806 3.097248 3.192741 4.322979 12 H 4.996001 4.408806 3.097248 2.134757 2.769913 13 H 5.403260 4.408806 3.097248 2.134757 2.769913 14 C 1.389791 2.401738 3.712463 4.599680 4.626967 15 C 2.409396 2.773194 4.207014 5.113201 5.077052 16 C 2.783540 2.401738 3.712463 4.599680 4.626967 17 C 2.414073 1.389319 2.441072 3.345573 3.561445 18 H 3.391091 2.143229 2.653341 3.380032 3.661627 19 H 3.866647 3.382779 4.582701 5.404173 5.383008 20 H 3.390650 3.856475 5.290295 6.172651 6.063605 21 H 2.144016 3.382779 4.582701 5.404173 5.383008 22 H 1.082880 2.143229 2.653341 3.380032 3.661627 6 7 8 9 10 6 C 0.000000 7 C 1.531722 0.000000 8 C 2.430091 1.521825 0.000000 9 O 3.604959 2.445541 1.203845 0.000000 10 H 2.207734 1.090826 2.134757 2.769913 0.000000 11 H 2.207734 1.090826 2.134757 2.769913 1.754375 12 H 1.090826 2.207734 3.192741 4.322979 2.405259 13 H 1.090826 2.207734 3.192741 4.322979 2.977096 14 C 5.923011 5.923011 4.599680 4.626967 6.351160 15 C 6.489215 6.489215 5.113201 5.077052 7.081328 16 C 5.923011 5.923011 4.599680 4.626967 6.675650 17 C 4.587049 4.587049 3.345573 3.561445 5.403260 18 H 4.433355 4.433355 3.380032 3.661627 5.377261 19 H 6.686512 6.686512 5.404173 5.383008 7.507098 20 H 7.566005 7.566005 6.172651 6.063605 8.143589 21 H 6.686512 6.686512 5.404173 5.383008 6.987980 22 H 4.433355 4.433355 3.380032 3.661627 4.627106 11 12 13 14 15 11 H 0.000000 12 H 2.977096 0.000000 13 H 2.405259 1.754375 0.000000 14 C 6.675650 6.351160 6.675650 0.000000 15 C 7.081328 7.081328 7.081328 1.391049 0.000000 16 C 6.351160 6.675650 6.351160 2.409445 1.391049 17 C 4.996001 5.403260 4.996001 2.783540 2.409396 18 H 4.627106 5.377261 4.627106 3.866366 3.395274 19 H 6.987980 7.507098 6.987980 3.392261 2.150285 20 H 8.143589 8.143589 8.143589 2.148317 1.083281 21 H 7.507098 6.987980 7.507098 1.083110 2.150285 22 H 5.377261 4.627106 5.377261 2.154465 3.395274 16 17 18 19 20 16 C 0.000000 17 C 1.389791 0.000000 18 H 2.154465 1.082880 0.000000 19 H 1.083110 2.144016 2.479805 0.000000 20 H 2.148317 3.390650 4.291190 2.477401 0.000000 21 H 3.392261 3.866647 4.949462 4.289083 2.477401 22 H 3.866366 3.391091 4.277777 4.949462 4.291190 21 22 21 H 0.000000 22 H 2.479805 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C4H4),SGV'(C4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.207037 -1.406130 2 6 0 -0.000000 -0.000000 -0.718183 3 7 0 0.000000 0.000000 0.715637 4 6 0 -1.171684 0.000000 1.485769 5 8 0 -2.289927 0.000000 1.039925 6 6 0 -0.765861 0.000000 2.952486 7 6 0 0.765861 0.000000 2.952486 8 6 0 1.171684 -0.000000 1.485769 9 8 0 2.289927 -0.000000 1.039925 10 1 0 1.202629 0.877188 3.431732 11 1 0 1.202629 -0.877188 3.431732 12 1 0 -1.202629 0.877188 3.431732 13 1 0 -1.202629 -0.877188 3.431732 14 6 0 -0.000000 1.204722 -2.795919 15 6 0 -0.000000 -0.000000 -3.491376 16 6 0 -0.000000 -1.204722 -2.795919 17 6 0 -0.000000 -1.207037 -1.406130 18 1 0 -0.000000 -2.138889 -0.854514 19 1 0 -0.000000 -2.144541 -3.334312 20 1 0 -0.000000 -0.000000 -4.574658 21 1 0 0.000000 2.144541 -3.334312 22 1 0 0.000000 2.138889 -0.854514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6198287 0.5773604 0.5030962 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B1) (A1) (A1) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12091 -19.12090 -14.37979 -10.30010 -10.30009 Alpha occ. eigenvalues -- -10.22888 -10.20520 -10.20496 -10.19006 -10.19005 Alpha occ. eigenvalues -- -10.18755 -10.18732 -10.18660 -1.08327 -1.06420 Alpha occ. eigenvalues -- -0.97462 -0.87680 -0.82653 -0.76627 -0.75658 Alpha occ. eigenvalues -- -0.70759 -0.64869 -0.63197 -0.62898 -0.57624 Alpha occ. eigenvalues -- -0.52150 -0.51906 -0.49360 -0.48013 -0.47293 Alpha occ. eigenvalues -- -0.46712 -0.44673 -0.44122 -0.43418 -0.42867 Alpha occ. eigenvalues -- -0.42175 -0.41945 -0.38375 -0.37769 -0.36737 Alpha occ. eigenvalues -- -0.36234 -0.29941 -0.29749 -0.27797 -0.27087 Alpha occ. eigenvalues -- -0.26672 Alpha virt. eigenvalues -- -0.03321 -0.03053 -0.02528 -0.00894 0.00041 Alpha virt. eigenvalues -- 0.00366 0.01720 0.02345 0.02655 0.03486 Alpha virt. eigenvalues -- 0.04244 0.05068 0.05593 0.05675 0.07114 Alpha virt. eigenvalues -- 0.07387 0.07740 0.08045 0.09083 0.09562 Alpha virt. eigenvalues -- 0.10423 0.10473 0.12101 0.12110 0.12550 Alpha virt. eigenvalues -- 0.13503 0.13642 0.14286 0.14478 0.14681 Alpha virt. eigenvalues -- 0.15529 0.15938 0.16205 0.16603 0.17445 Alpha virt. eigenvalues -- 0.17762 0.18097 0.18437 0.19620 0.19779 Alpha virt. eigenvalues -- 0.19873 0.20075 0.20591 0.21474 0.21632 Alpha virt. eigenvalues -- 0.22016 0.22112 0.22854 0.23880 0.24148 Alpha virt. eigenvalues -- 0.24200 0.24471 0.25210 0.25594 0.26586 Alpha virt. eigenvalues -- 0.26587 0.27122 0.28042 0.29340 0.29985 Alpha virt. eigenvalues -- 0.30483 0.31196 0.31362 0.31789 0.31995 Alpha virt. eigenvalues -- 0.33379 0.33818 0.34171 0.35111 0.36255 Alpha virt. eigenvalues -- 0.36983 0.37128 0.40385 0.41126 0.41491 Alpha virt. eigenvalues -- 0.43682 0.44367 0.45486 0.46106 0.47687 Alpha virt. eigenvalues -- 0.48319 0.49045 0.49540 0.50295 0.50591 Alpha virt. eigenvalues -- 0.51056 0.52149 0.52496 0.54229 0.55048 Alpha virt. eigenvalues -- 0.55053 0.55660 0.56083 0.57618 0.58316 Alpha virt. eigenvalues -- 0.60478 0.61581 0.62287 0.62699 0.62857 Alpha virt. eigenvalues -- 0.63789 0.64353 0.64375 0.64966 0.66214 Alpha virt. eigenvalues -- 0.67386 0.67910 0.68543 0.69095 0.69125 Alpha virt. eigenvalues -- 0.70703 0.70915 0.72665 0.73524 0.74944 Alpha virt. eigenvalues -- 0.75915 0.76458 0.78363 0.78434 0.78665 Alpha virt. eigenvalues -- 0.78699 0.80873 0.81007 0.81298 0.82566 Alpha virt. eigenvalues -- 0.83256 0.84279 0.85423 0.86221 0.86322 Alpha virt. eigenvalues -- 0.86553 0.87781 0.93194 0.94291 0.94613 Alpha virt. eigenvalues -- 0.98175 0.99011 1.00601 1.02622 1.02704 Alpha virt. eigenvalues -- 1.06697 1.08808 1.09897 1.10207 1.10904 Alpha virt. eigenvalues -- 1.11221 1.11975 1.12294 1.14159 1.15750 Alpha virt. eigenvalues -- 1.16029 1.17794 1.19526 1.20116 1.22611 Alpha virt. eigenvalues -- 1.22733 1.23437 1.24147 1.24859 1.25336 Alpha virt. eigenvalues -- 1.25944 1.27770 1.28612 1.30828 1.30983 Alpha virt. eigenvalues -- 1.33586 1.33805 1.34491 1.35506 1.35582 Alpha virt. eigenvalues -- 1.39080 1.39805 1.44799 1.45011 1.46220 Alpha virt. eigenvalues -- 1.47837 1.47978 1.49751 1.51281 1.51468 Alpha virt. eigenvalues -- 1.51863 1.56726 1.57503 1.60247 1.61206 Alpha virt. eigenvalues -- 1.61607 1.63453 1.65037 1.66517 1.71658 Alpha virt. eigenvalues -- 1.72512 1.73320 1.76602 1.79115 1.79140 Alpha virt. eigenvalues -- 1.82566 1.83957 1.85403 1.85574 1.86976 Alpha virt. eigenvalues -- 1.90894 1.90896 1.94634 1.98701 1.98900 Alpha virt. eigenvalues -- 2.00431 2.05680 2.06995 2.10488 2.12507 Alpha virt. eigenvalues -- 2.17339 2.17575 2.22130 2.23838 2.26233 Alpha virt. eigenvalues -- 2.29695 2.31717 2.33307 2.33997 2.36373 Alpha virt. eigenvalues -- 2.37645 2.48220 2.51420 2.52498 2.58618 Alpha virt. eigenvalues -- 2.59814 2.62577 2.64129 2.64916 2.66115 Alpha virt. eigenvalues -- 2.67796 2.68022 2.68397 2.73750 2.75160 Alpha virt. eigenvalues -- 2.75532 2.77568 2.78528 2.81861 2.83411 Alpha virt. eigenvalues -- 2.83487 2.84088 2.86460 2.86806 2.89480 Alpha virt. eigenvalues -- 2.93943 2.93965 2.96702 2.97924 3.01168 Alpha virt. eigenvalues -- 3.08126 3.08457 3.10408 3.12619 3.15739 Alpha virt. eigenvalues -- 3.18380 3.20412 3.20832 3.22803 3.24323 Alpha virt. eigenvalues -- 3.27098 3.28725 3.28994 3.30928 3.32064 Alpha virt. eigenvalues -- 3.32642 3.34311 3.35706 3.36020 3.40273 Alpha virt. eigenvalues -- 3.40913 3.41648 3.41666 3.43795 3.46542 Alpha virt. eigenvalues -- 3.48461 3.48839 3.49261 3.50411 3.53709 Alpha virt. eigenvalues -- 3.54395 3.56547 3.56704 3.56761 3.58909 Alpha virt. eigenvalues -- 3.59633 3.60518 3.61541 3.63170 3.64089 Alpha virt. eigenvalues -- 3.67975 3.68216 3.69694 3.73612 3.74463 Alpha virt. eigenvalues -- 3.77051 3.77606 3.79031 3.79899 3.83678 Alpha virt. eigenvalues -- 3.83781 3.86584 3.88373 3.88715 3.93397 Alpha virt. eigenvalues -- 3.95203 3.96944 3.98512 4.02612 4.14114 Alpha virt. eigenvalues -- 4.14814 4.16741 4.25994 4.29953 4.32402 Alpha virt. eigenvalues -- 4.39781 4.41655 4.53236 4.59013 4.61108 Alpha virt. eigenvalues -- 4.78835 4.82060 5.07820 5.07871 5.08364 Alpha virt. eigenvalues -- 5.08516 5.08982 5.22030 5.25413 5.30404 Alpha virt. eigenvalues -- 5.32067 5.43101 5.54940 5.86438 6.06444 Alpha virt. eigenvalues -- 6.19732 6.82851 6.83811 6.87197 6.88475 Alpha virt. eigenvalues -- 7.06523 7.08233 7.23812 7.26011 7.28031 Alpha virt. eigenvalues -- 7.30718 23.68424 23.89847 23.98040 23.99183 Alpha virt. eigenvalues -- 24.04729 24.07999 24.09714 24.13332 24.17023 Alpha virt. eigenvalues -- 24.19106 35.64680 50.02923 50.07755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 16.548331 -4.136880 0.419456 0.009724 -0.097382 -0.065218 2 C -4.136880 18.244832 -1.434612 -0.040673 0.294918 0.174405 3 N 0.419456 -1.434612 6.909471 0.303797 -0.050521 -0.106639 4 C 0.009724 -0.040673 0.303797 6.326095 0.310016 -1.257622 5 O -0.097382 0.294918 -0.050521 0.310016 8.063240 0.050904 6 C -0.065218 0.174405 -0.106639 -1.257622 0.050904 6.938643 7 C -0.065218 0.174405 -0.106639 1.114703 -0.045679 -1.257177 8 C 0.009724 -0.040673 0.303797 -0.933783 0.032983 1.114703 9 O -0.097382 0.294918 -0.050521 0.032983 0.000783 -0.045679 10 H -0.002068 0.002824 -0.001370 0.014787 -0.000040 -0.056452 11 H 0.000660 0.002824 -0.001370 0.014787 -0.000040 -0.056452 12 H -0.002068 0.002824 -0.001370 -0.061246 0.000573 0.452407 13 H 0.000660 0.002824 -0.001370 -0.061246 0.000573 0.452407 14 C 0.869986 -0.249739 0.034985 -0.078140 -0.023188 0.003762 15 C 0.579441 -1.598926 0.065838 0.009821 -0.004512 -0.003335 16 C -1.281161 -0.249739 0.034985 -0.078140 -0.023188 0.003762 17 C -7.611362 -4.136880 0.419456 0.009724 -0.097382 -0.065218 18 H 0.020813 -0.169384 0.026189 0.007065 -0.000562 0.000875 19 H -0.001299 0.013251 0.000828 0.000724 0.000032 -0.000017 20 H 0.031158 -0.002440 0.000262 -0.000033 0.000001 -0.000006 21 H -0.058389 0.013251 0.000828 0.000724 0.000032 -0.000017 22 H 0.490698 -0.169384 0.026189 0.007065 -0.000562 0.000875 7 8 9 10 11 12 1 C -0.065218 0.009724 -0.097382 -0.002068 0.000660 -0.002068 2 C 0.174405 -0.040673 0.294918 0.002824 0.002824 0.002824 3 N -0.106639 0.303797 -0.050521 -0.001370 -0.001370 -0.001370 4 C 1.114703 -0.933783 0.032983 0.014787 0.014787 -0.061246 5 O -0.045679 0.032983 0.000783 -0.000040 -0.000040 0.000573 6 C -1.257177 1.114703 -0.045679 -0.056452 -0.056452 0.452407 7 C 6.938643 -1.257622 0.050904 0.452407 0.452407 -0.056452 8 C -1.257622 6.326095 0.310016 -0.061246 -0.061246 0.014787 9 O 0.050904 0.310016 8.063240 0.000573 0.000573 -0.000040 10 H 0.452407 -0.061246 0.000573 0.550741 -0.034104 -0.010488 11 H 0.452407 -0.061246 0.000573 -0.034104 0.550741 0.004280 12 H -0.056452 0.014787 -0.000040 -0.010488 0.004280 0.550741 13 H -0.056452 0.014787 -0.000040 0.004280 -0.010488 -0.034104 14 C 0.003762 -0.078140 -0.023188 0.000036 -0.000470 0.000036 15 C -0.003335 0.009821 -0.004512 0.000066 0.000066 0.000066 16 C 0.003762 -0.078140 -0.023188 -0.000470 0.000036 -0.000470 17 C -0.065218 0.009724 -0.097382 0.000660 -0.002068 0.000660 18 H 0.000875 0.007065 -0.000562 0.000011 -0.000040 0.000011 19 H -0.000017 0.000724 0.000032 -0.000000 0.000000 -0.000000 20 H -0.000006 -0.000033 0.000001 -0.000000 -0.000000 -0.000000 21 H -0.000017 0.000724 0.000032 0.000000 -0.000000 0.000000 22 H 0.000875 0.007065 -0.000562 -0.000040 0.000011 -0.000040 13 14 15 16 17 18 1 C 0.000660 0.869986 0.579441 -1.281161 -7.611362 0.020813 2 C 0.002824 -0.249739 -1.598926 -0.249739 -4.136880 -0.169384 3 N -0.001370 0.034985 0.065838 0.034985 0.419456 0.026189 4 C -0.061246 -0.078140 0.009821 -0.078140 0.009724 0.007065 5 O 0.000573 -0.023188 -0.004512 -0.023188 -0.097382 -0.000562 6 C 0.452407 0.003762 -0.003335 0.003762 -0.065218 0.000875 7 C -0.056452 0.003762 -0.003335 0.003762 -0.065218 0.000875 8 C 0.014787 -0.078140 0.009821 -0.078140 0.009724 0.007065 9 O -0.000040 -0.023188 -0.004512 -0.023188 -0.097382 -0.000562 10 H 0.004280 0.000036 0.000066 -0.000470 0.000660 0.000011 11 H -0.010488 -0.000470 0.000066 0.000036 -0.002068 -0.000040 12 H -0.034104 0.000036 0.000066 -0.000470 0.000660 0.000011 13 H 0.550741 -0.000470 0.000066 0.000036 -0.002068 -0.000040 14 C -0.000470 6.115297 0.188564 0.482611 -1.281161 -0.007780 15 C 0.000066 0.188564 5.511973 0.188564 0.579441 0.028512 16 C 0.000036 0.482611 0.188564 6.115297 0.869986 -0.058668 17 C -0.002068 -1.281161 0.579441 0.869986 16.548331 0.490698 18 H -0.000040 -0.007780 0.028512 -0.058668 0.490698 0.573997 19 H 0.000000 0.019872 -0.055765 0.416725 -0.058389 -0.006260 20 H -0.000000 -0.073957 0.425572 -0.073957 0.031158 -0.000405 21 H -0.000000 0.416725 -0.055765 0.019872 -0.001299 0.000105 22 H 0.000011 -0.058668 0.028512 -0.007780 0.020813 -0.000437 19 20 21 22 1 C -0.001299 0.031158 -0.058389 0.490698 2 C 0.013251 -0.002440 0.013251 -0.169384 3 N 0.000828 0.000262 0.000828 0.026189 4 C 0.000724 -0.000033 0.000724 0.007065 5 O 0.000032 0.000001 0.000032 -0.000562 6 C -0.000017 -0.000006 -0.000017 0.000875 7 C -0.000017 -0.000006 -0.000017 0.000875 8 C 0.000724 -0.000033 0.000724 0.007065 9 O 0.000032 0.000001 0.000032 -0.000562 10 H -0.000000 -0.000000 0.000000 -0.000040 11 H 0.000000 -0.000000 -0.000000 0.000011 12 H -0.000000 -0.000000 0.000000 -0.000040 13 H 0.000000 -0.000000 -0.000000 0.000011 14 C 0.019872 -0.073957 0.416725 -0.058668 15 C -0.055765 0.425572 -0.055765 0.028512 16 C 0.416725 -0.073957 0.019872 -0.007780 17 C -0.058389 0.031158 -0.001299 0.020813 18 H -0.006260 -0.000405 0.000105 -0.000437 19 H 0.586207 -0.005500 -0.000452 0.000105 20 H -0.005500 0.586101 -0.005500 -0.000405 21 H -0.000452 -0.005500 0.586207 -0.006260 22 H 0.000105 -0.000405 -0.006260 0.573997 Mulliken charges: 1 1 C 0.437777 2 C -0.991945 3 N 0.208333 4 C 0.348866 5 O -0.411000 6 C -0.278912 7 C -0.278912 8 C 0.348866 9 O -0.411000 10 H 0.139892 11 H 0.139892 12 H 0.139892 13 H 0.139892 14 C -0.260739 15 C 0.109831 16 C -0.260739 17 C 0.437777 18 H 0.087920 19 H 0.089198 20 H 0.087991 21 H 0.089198 22 H 0.087920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.525697 2 C -0.991945 3 N 0.208333 4 C 0.348866 5 O -0.411000 6 C 0.000873 7 C 0.000873 8 C 0.348866 9 O -0.411000 14 C -0.171541 15 C 0.197822 16 C -0.171541 17 C 0.525697 Electronic spatial extent (au): = 2331.1015 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 1.1481 Tot= 1.1481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.3037 YY= -67.4675 ZZ= -57.0793 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0202 YY= 5.8160 ZZ= 16.2042 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 17.4405 XYY= 0.0000 XXY= -0.0000 XXZ= -0.6857 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1310 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.8883 YYYY= -315.0701 ZZZZ= -1974.5391 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -158.4137 XXZZ= -498.5764 YYZZ= -382.8871 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 7.535015331424D+02 E-N=-2.887142710000D+03 KE= 5.895520093354D+02 Symmetry A1 KE= 3.421055265271D+02 Symmetry A2 KE= 8.186297716066D+00 Symmetry B1 KE= 1.516943091022D+02 Symmetry B2 KE= 8.756587599002D+01 B after Tr= 0.003858 0.000000 0.002206 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 O,4,B4,3,A3,2,D2,0 C,4,B5,3,A4,2,D3,0 C,6,B6,4,A5,3,D4,0 C,7,B7,6,A6,4,D5,0 O,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,4,D7,0 H,7,B10,6,A9,4,D8,0 H,6,B11,4,A10,3,D9,0 H,6,B12,4,A11,3,D10,0 C,1,B13,2,A12,3,D11,0 C,14,B14,1,A13,2,D12,0 C,15,B15,14,A14,1,D13,0 C,16,B16,15,A15,14,D14,0 H,17,B17,16,A16,15,D15,0 H,16,B18,15,A17,14,D16,0 H,15,B19,16,A18,17,D17,0 H,14,B20,1,A19,2,D18,0 H,1,B21,2,A20,17,D19,0 Variables: B1=1.38931945 B2=1.43381997 B3=1.40212243 B4=1.20384539 B5=1.52182532 B6=1.5317218 B7=1.52182532 B8=1.20384539 B9=1.09082585 B10=1.09082585 B11=1.09082585 B12=1.09082585 B13=1.3897912 B14=1.39104867 B15=1.39104867 B16=1.3897912 B17=1.08287962 B18=1.08311002 B19=1.08328125 B20=1.08311002 B21=1.08287962 A1=119.68085954 A2=123.31635938 A3=124.94643946 A4=107.85021586 A5=105.46614352 A6=105.46614352 A7=127.20334468 A8=113.60328827 A9=113.60328827 A10=108.46093719 A11=108.46093719 A12=119.58545018 A13=120.09221526 A14=120.0063882 A15=120.09221526 A16=120.71908906 A17=120.19613694 A18=119.9968059 A19=119.7116478 A20=119.69546076 D1=90. D2=0. D3=180. D4=0. D5=0. D6=180. D7=118.64969912 D8=-118.64969912 D9=122.02933167 D10=-122.02933167 D11=180. D12=0. D13=0. D14=0. D15=180. D16=180. D17=180. D18=180. D19=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H9N1O2\BESSELMAN\10- Mar-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C10H9O2 N N-Phenylsuccinimide C2v twisted 90\\0,1\C,0.0021120129,-0.0000000011 ,0.0027173983\C,0.0000926482,-0.0000000005,1.3920353827\N,1.2447578413 ,0.0000000001,2.1038276761\C,1.913291022,1.1716844059,2.4861447588\O,1 .5262643259,2.2899271246,2.2648140576\C,3.1865135904,0.7658609027,3.21 42682872\C,3.1865135908,-0.7658609005,3.2142682878\C,1.9132910227,-1.1 716844049,2.4861447597\O,1.5262643273,-2.289927124,2.2648140594\H,4.03 79982705,-1.2026293404,2.6907148516\H,3.1670726004,-1.2026293401,4.213 6462986\H,4.0379982698,1.2026293428,2.6907148506\H,3.1670725996,1.2026 293431,4.2136462977\C,-1.205480059,-0.0000000017,-0.6852077245\C,-2.40 72511248,-0.0000000018,0.0153368499\C,-2.4016023535,-0.0000000012,1.40 6374048\C,-1.1963080505,-0.0000000006,2.0983171308\H,-1.1800634909,-0. 0000000002,3.181074897\H,-3.3355238921,-0.0000000013,1.9549338685\H,-3 .3476219463,-0.0000000023,-0.5224372499\H,-1.2062913857,-0.0000000021, -1.7683174412\H,0.9435566065,-0.000000001,-0.5323623558\\Version=ES64L -G16RevC.01\State=1-A1\HF=-591.8926516\RMSD=5.357e-09\RMSF=6.371e-05\D ipole=0.392111,0.,0.2242383\Quadrupole=10.144076,-16.371507,6.227431,0 .,3.328327,0.\PG=C02V [C2(H1C1C1N1),SGV(C4H4),SGV'(C4O2),X(H4)]\\@ The archive entry for this job was punched. NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 10 minutes 42.1 seconds. Elapsed time: 0 days 0 hours 10 minutes 44.3 seconds. File lengths (MBytes): RWF= 104 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 10 08:59:01 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/122276/Gau-1320876.chk" ------------------------------------------- C10H9O2N N-Phenylsuccinimide C2v twisted 90 ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0021120129,-0.0000000011,0.0027173983 C,0,0.0000926482,-0.0000000005,1.3920353827 N,0,1.2447578413,0.0000000001,2.1038276761 C,0,1.913291022,1.1716844059,2.4861447588 O,0,1.5262643259,2.2899271246,2.2648140576 C,0,3.1865135904,0.7658609027,3.2142682872 C,0,3.1865135908,-0.7658609005,3.2142682878 C,0,1.9132910227,-1.1716844049,2.4861447597 O,0,1.5262643273,-2.289927124,2.2648140594 H,0,4.0379982705,-1.2026293404,2.6907148516 H,0,3.1670726004,-1.2026293401,4.2136462986 H,0,4.0379982698,1.2026293428,2.6907148506 H,0,3.1670725996,1.2026293431,4.2136462977 C,0,-1.205480059,-0.0000000017,-0.6852077245 C,0,-2.4072511248,-0.0000000018,0.0153368499 C,0,-2.4016023535,-0.0000000012,1.406374048 C,0,-1.1963080505,-0.0000000006,2.0983171308 H,0,-1.1800634909,-0.0000000002,3.181074897 H,0,-3.3355238921,-0.0000000013,1.9549338685 H,0,-3.3476219463,-0.0000000023,-0.5224372499 H,0,-1.2062913857,-0.0000000021,-1.7683174412 H,0,0.9435566065,-0.000000001,-0.5323623558 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.3898 calculate D2E/DX2 analytically ! ! R3 R(1,22) 1.0829 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4338 calculate D2E/DX2 analytically ! ! R5 R(2,17) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4021 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.4021 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.2038 calculate D2E/DX2 analytically ! ! R9 R(4,6) 1.5218 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.5317 calculate D2E/DX2 analytically ! ! R11 R(6,12) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0908 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.5218 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0908 calculate D2E/DX2 analytically ! ! R15 R(7,11) 1.0908 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.2038 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.391 calculate D2E/DX2 analytically ! ! R18 R(14,21) 1.0831 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.391 calculate D2E/DX2 analytically ! ! R20 R(15,20) 1.0833 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.3898 calculate D2E/DX2 analytically ! ! R22 R(16,19) 1.0831 calculate D2E/DX2 analytically ! ! R23 R(17,18) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 119.5855 calculate D2E/DX2 analytically ! ! A2 A(2,1,22) 119.6955 calculate D2E/DX2 analytically ! ! A3 A(14,1,22) 120.7191 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6809 calculate D2E/DX2 analytically ! ! A5 A(1,2,17) 120.6383 calculate D2E/DX2 analytically ! ! A6 A(3,2,17) 119.6809 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.3164 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 123.3164 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 113.3673 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 124.9464 calculate D2E/DX2 analytically ! ! A11 A(3,4,6) 107.8502 calculate D2E/DX2 analytically ! ! A12 A(5,4,6) 127.2033 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 105.4661 calculate D2E/DX2 analytically ! ! A14 A(4,6,12) 108.4609 calculate D2E/DX2 analytically ! ! A15 A(4,6,13) 108.4609 calculate D2E/DX2 analytically ! ! A16 A(7,6,12) 113.6033 calculate D2E/DX2 analytically ! ! A17 A(7,6,13) 113.6033 calculate D2E/DX2 analytically ! ! A18 A(12,6,13) 107.0565 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 105.4661 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 113.6033 calculate D2E/DX2 analytically ! ! A21 A(6,7,11) 113.6033 calculate D2E/DX2 analytically ! ! A22 A(8,7,10) 108.4609 calculate D2E/DX2 analytically ! ! A23 A(8,7,11) 108.4609 calculate D2E/DX2 analytically ! ! A24 A(10,7,11) 107.0565 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 107.8502 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 124.9464 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 127.2033 calculate D2E/DX2 analytically ! ! A28 A(1,14,15) 120.0922 calculate D2E/DX2 analytically ! ! A29 A(1,14,21) 119.7116 calculate D2E/DX2 analytically ! ! A30 A(15,14,21) 120.1961 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 120.0064 calculate D2E/DX2 analytically ! ! A32 A(14,15,20) 119.9968 calculate D2E/DX2 analytically ! ! A33 A(16,15,20) 119.9968 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 120.0922 calculate D2E/DX2 analytically ! ! A35 A(15,16,19) 120.1961 calculate D2E/DX2 analytically ! ! A36 A(17,16,19) 119.7116 calculate D2E/DX2 analytically ! ! A37 A(2,17,16) 119.5855 calculate D2E/DX2 analytically ! ! A38 A(2,17,18) 119.6955 calculate D2E/DX2 analytically ! ! A39 A(16,17,18) 120.7191 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,17) 0.0 calculate D2E/DX2 analytically ! ! D3 D(22,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(22,1,2,17) 180.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,15) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,21) 180.0 calculate D2E/DX2 analytically ! ! D7 D(22,1,14,15) 180.0 calculate D2E/DX2 analytically ! ! D8 D(22,1,14,21) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 90.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,8) -90.0 calculate D2E/DX2 analytically ! ! D11 D(17,2,3,4) -90.0 calculate D2E/DX2 analytically ! ! D12 D(17,2,3,8) 90.0 calculate D2E/DX2 analytically ! ! D13 D(1,2,17,16) 0.0 calculate D2E/DX2 analytically ! ! D14 D(1,2,17,18) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,2,17,16) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,2,17,18) 0.0 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,6) 180.0 calculate D2E/DX2 analytically ! ! D19 D(8,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D20 D(8,3,4,6) 0.0 calculate D2E/DX2 analytically ! ! D21 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D22 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,3,8,9) -180.0 calculate D2E/DX2 analytically ! ! D25 D(3,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(3,4,6,12) 122.0293 calculate D2E/DX2 analytically ! ! D27 D(3,4,6,13) -122.0293 calculate D2E/DX2 analytically ! ! D28 D(5,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D29 D(5,4,6,12) -57.9707 calculate D2E/DX2 analytically ! ! D30 D(5,4,6,13) 57.9707 calculate D2E/DX2 analytically ! ! D31 D(4,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D32 D(4,6,7,10) 118.6497 calculate D2E/DX2 analytically ! ! D33 D(4,6,7,11) -118.6497 calculate D2E/DX2 analytically ! ! D34 D(12,6,7,8) -118.6497 calculate D2E/DX2 analytically ! ! D35 D(12,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D36 D(12,6,7,11) 122.7006 calculate D2E/DX2 analytically ! ! D37 D(13,6,7,8) 118.6497 calculate D2E/DX2 analytically ! ! D38 D(13,6,7,10) -122.7006 calculate D2E/DX2 analytically ! ! D39 D(13,6,7,11) 0.0 calculate D2E/DX2 analytically ! ! D40 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D42 D(10,7,8,3) -122.0293 calculate D2E/DX2 analytically ! ! D43 D(10,7,8,9) 57.9707 calculate D2E/DX2 analytically ! ! D44 D(11,7,8,3) 122.0293 calculate D2E/DX2 analytically ! ! D45 D(11,7,8,9) -57.9707 calculate D2E/DX2 analytically ! ! D46 D(1,14,15,16) 0.0 calculate D2E/DX2 analytically ! ! D47 D(1,14,15,20) 180.0 calculate D2E/DX2 analytically ! ! D48 D(21,14,15,16) 180.0 calculate D2E/DX2 analytically ! ! D49 D(21,14,15,20) 0.0 calculate D2E/DX2 analytically ! ! D50 D(14,15,16,17) 0.0 calculate D2E/DX2 analytically ! ! D51 D(14,15,16,19) 180.0 calculate D2E/DX2 analytically ! ! D52 D(20,15,16,17) 180.0 calculate D2E/DX2 analytically ! ! D53 D(20,15,16,19) 0.0 calculate D2E/DX2 analytically ! ! D54 D(15,16,17,2) 0.0 calculate D2E/DX2 analytically ! ! D55 D(15,16,17,18) 180.0 calculate D2E/DX2 analytically ! ! D56 D(19,16,17,2) 180.0 calculate D2E/DX2 analytically ! ! D57 D(19,16,17,18) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002112 -0.000000 0.002717 2 6 0 0.000093 -0.000000 1.392035 3 7 0 1.244758 0.000000 2.103828 4 6 0 1.913291 1.171684 2.486145 5 8 0 1.526264 2.289927 2.264814 6 6 0 3.186514 0.765861 3.214268 7 6 0 3.186514 -0.765861 3.214268 8 6 0 1.913291 -1.171684 2.486145 9 8 0 1.526264 -2.289927 2.264814 10 1 0 4.037998 -1.202629 2.690715 11 1 0 3.167073 -1.202629 4.213646 12 1 0 4.037998 1.202629 2.690715 13 1 0 3.167073 1.202629 4.213646 14 6 0 -1.205480 -0.000000 -0.685208 15 6 0 -2.407251 -0.000000 0.015337 16 6 0 -2.401602 -0.000000 1.406374 17 6 0 -1.196308 -0.000000 2.098317 18 1 0 -1.180063 -0.000000 3.181075 19 1 0 -3.335524 -0.000000 1.954934 20 1 0 -3.347622 -0.000000 -0.522437 21 1 0 -1.206291 -0.000000 -1.768317 22 1 0 0.943557 -0.000000 -0.532362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389319 0.000000 3 N 2.441072 1.433820 0.000000 4 C 3.345573 2.496046 1.402122 0.000000 5 O 3.561445 2.886990 2.312775 1.203845 0.000000 6 C 4.587049 3.749714 2.364326 1.521825 2.445541 7 C 4.587049 3.749714 2.364326 2.430091 3.604959 8 C 3.345573 2.496046 1.402122 2.343369 3.490205 9 O 3.561445 2.886990 2.312775 3.490205 4.579854 10 H 4.996001 4.408806 3.097248 3.192741 4.322979 11 H 5.403260 4.408806 3.097248 3.192741 4.322979 12 H 4.996001 4.408806 3.097248 2.134757 2.769913 13 H 5.403260 4.408806 3.097248 2.134757 2.769913 14 C 1.389791 2.401738 3.712463 4.599680 4.626967 15 C 2.409396 2.773194 4.207014 5.113201 5.077052 16 C 2.783540 2.401738 3.712463 4.599680 4.626967 17 C 2.414073 1.389319 2.441072 3.345573 3.561445 18 H 3.391091 2.143229 2.653341 3.380032 3.661627 19 H 3.866647 3.382779 4.582701 5.404173 5.383008 20 H 3.390650 3.856475 5.290295 6.172651 6.063605 21 H 2.144016 3.382779 4.582701 5.404173 5.383008 22 H 1.082880 2.143229 2.653341 3.380032 3.661627 6 7 8 9 10 6 C 0.000000 7 C 1.531722 0.000000 8 C 2.430091 1.521825 0.000000 9 O 3.604959 2.445541 1.203845 0.000000 10 H 2.207734 1.090826 2.134757 2.769913 0.000000 11 H 2.207734 1.090826 2.134757 2.769913 1.754375 12 H 1.090826 2.207734 3.192741 4.322979 2.405259 13 H 1.090826 2.207734 3.192741 4.322979 2.977096 14 C 5.923011 5.923011 4.599680 4.626967 6.351160 15 C 6.489215 6.489215 5.113201 5.077052 7.081328 16 C 5.923011 5.923011 4.599680 4.626967 6.675650 17 C 4.587049 4.587049 3.345573 3.561445 5.403260 18 H 4.433355 4.433355 3.380032 3.661627 5.377261 19 H 6.686512 6.686512 5.404173 5.383008 7.507098 20 H 7.566005 7.566005 6.172651 6.063605 8.143589 21 H 6.686512 6.686512 5.404173 5.383008 6.987980 22 H 4.433355 4.433355 3.380032 3.661627 4.627106 11 12 13 14 15 11 H 0.000000 12 H 2.977096 0.000000 13 H 2.405259 1.754375 0.000000 14 C 6.675650 6.351160 6.675650 0.000000 15 C 7.081328 7.081328 7.081328 1.391049 0.000000 16 C 6.351160 6.675650 6.351160 2.409445 1.391049 17 C 4.996001 5.403260 4.996001 2.783540 2.409396 18 H 4.627106 5.377261 4.627106 3.866366 3.395274 19 H 6.987980 7.507098 6.987980 3.392261 2.150285 20 H 8.143589 8.143589 8.143589 2.148317 1.083281 21 H 7.507098 6.987980 7.507098 1.083110 2.150285 22 H 5.377261 4.627106 5.377261 2.154465 3.395274 16 17 18 19 20 16 C 0.000000 17 C 1.389791 0.000000 18 H 2.154465 1.082880 0.000000 19 H 1.083110 2.144016 2.479805 0.000000 20 H 2.148317 3.390650 4.291190 2.477401 0.000000 21 H 3.392261 3.866647 4.949462 4.289083 2.477401 22 H 3.866366 3.391091 4.277777 4.949462 4.291190 21 22 21 H 0.000000 22 H 2.479805 0.000000 Stoichiometry C10H9NO2 Framework group C2V[C2(HCCN),SGV(C4H4),SGV'(C4O2),X(H4)] Deg. of freedom 20 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.207037 -1.406130 2 6 0 -0.000000 0.000000 -0.718183 3 7 0 0.000000 -0.000000 0.715637 4 6 0 -1.171684 0.000000 1.485769 5 8 0 -2.289927 0.000000 1.039925 6 6 0 -0.765861 -0.000000 2.952486 7 6 0 0.765861 -0.000000 2.952486 8 6 0 1.171684 -0.000000 1.485769 9 8 0 2.289927 -0.000000 1.039925 10 1 0 1.202629 0.877188 3.431732 11 1 0 1.202629 -0.877188 3.431732 12 1 0 -1.202629 0.877188 3.431732 13 1 0 -1.202629 -0.877188 3.431732 14 6 0 0.000000 1.204722 -2.795919 15 6 0 -0.000000 0.000000 -3.491376 16 6 0 -0.000000 -1.204722 -2.795919 17 6 0 -0.000000 -1.207037 -1.406130 18 1 0 0.000000 -2.138889 -0.854514 19 1 0 0.000000 -2.144541 -3.334312 20 1 0 -0.000000 0.000000 -4.574658 21 1 0 0.000000 2.144541 -3.334312 22 1 0 0.000000 2.138889 -0.854514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6198287 0.5773604 0.5030962 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 170 symmetry adapted cartesian basis functions of A1 symmetry. There are 54 symmetry adapted cartesian basis functions of A2 symmetry. There are 106 symmetry adapted cartesian basis functions of B1 symmetry. There are 101 symmetry adapted cartesian basis functions of B2 symmetry. There are 154 symmetry adapted basis functions of A1 symmetry. There are 54 symmetry adapted basis functions of A2 symmetry. There are 100 symmetry adapted basis functions of B1 symmetry. There are 97 symmetry adapted basis functions of B2 symmetry. 405 basis functions, 618 primitive gaussians, 431 cartesian basis functions 46 alpha electrons 46 beta electrons nuclear repulsion energy 753.5015331424 Hartrees. NAtoms= 22 NActive= 22 NUniq= 12 SFac= 3.36D+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= 405 RedAO= T EigKep= 1.24D-06 NBF= 154 54 100 97 NBsUse= 405 1.00D-06 EigRej= -1.00D+00 NBFU= 154 54 100 97 Initial guess from the checkpoint file: "/scratch/webmo-1704971/122276/Gau-1320876.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1) (A1) (A1) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B1) 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) = -591.892651594 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 405 NBasis= 405 NAE= 46 NBE= 46 NFC= 0 NFV= 0 NROrb= 405 NOA= 46 NOB= 46 NVA= 359 NVB= 359 **** Warning!!: The largest alpha MO coefficient is 0.26188081D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 4.23D-14 2.56D-09 XBig12= 1.43D+02 6.13D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.23D-14 2.56D-09 XBig12= 4.26D+01 1.74D+00. 39 vectors produced by pass 2 Test12= 4.23D-14 2.56D-09 XBig12= 1.12D+00 1.73D-01. 39 vectors produced by pass 3 Test12= 4.23D-14 2.56D-09 XBig12= 2.45D-02 2.33D-02. 39 vectors produced by pass 4 Test12= 4.23D-14 2.56D-09 XBig12= 1.89D-04 1.60D-03. 39 vectors produced by pass 5 Test12= 4.23D-14 2.56D-09 XBig12= 7.37D-07 8.46D-05. 30 vectors produced by pass 6 Test12= 4.23D-14 2.56D-09 XBig12= 2.20D-09 4.19D-06. 6 vectors produced by pass 7 Test12= 4.23D-14 2.56D-09 XBig12= 3.83D-12 2.28D-07. 3 vectors produced by pass 8 Test12= 4.23D-14 2.56D-09 XBig12= 7.38D-15 9.64D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 273 with 39 vectors. Isotropic polarizability for W= 0.000000 125.12 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 (B1) (A1) (A1) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (A1) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A2) (B1) Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (A2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B1) (B2) (B1) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B1) (A2) (A1) (B1) (A1) (B2) (A2) (B1) (B1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (B2) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (A2) (B1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (B1) (B2) (A1) (A1) (B2) (A2) (A2) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (A1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (A1) (A1) (B1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.12091 -19.12090 -14.37979 -10.30010 -10.30009 Alpha occ. eigenvalues -- -10.22888 -10.20520 -10.20496 -10.19006 -10.19005 Alpha occ. eigenvalues -- -10.18755 -10.18732 -10.18660 -1.08327 -1.06420 Alpha occ. eigenvalues -- -0.97462 -0.87680 -0.82653 -0.76627 -0.75658 Alpha occ. eigenvalues -- -0.70759 -0.64869 -0.63197 -0.62898 -0.57624 Alpha occ. eigenvalues -- -0.52150 -0.51906 -0.49361 -0.48013 -0.47293 Alpha occ. eigenvalues -- -0.46712 -0.44673 -0.44122 -0.43418 -0.42867 Alpha occ. eigenvalues -- -0.42175 -0.41945 -0.38375 -0.37769 -0.36737 Alpha occ. eigenvalues -- -0.36234 -0.29941 -0.29749 -0.27797 -0.27087 Alpha occ. eigenvalues -- -0.26672 Alpha virt. eigenvalues -- -0.03321 -0.03053 -0.02528 -0.00894 0.00041 Alpha virt. eigenvalues -- 0.00366 0.01720 0.02345 0.02655 0.03486 Alpha virt. eigenvalues -- 0.04244 0.05068 0.05593 0.05675 0.07114 Alpha virt. eigenvalues -- 0.07387 0.07740 0.08045 0.09083 0.09562 Alpha virt. eigenvalues -- 0.10423 0.10473 0.12101 0.12110 0.12550 Alpha virt. eigenvalues -- 0.13503 0.13642 0.14286 0.14478 0.14681 Alpha virt. eigenvalues -- 0.15529 0.15938 0.16205 0.16603 0.17445 Alpha virt. eigenvalues -- 0.17762 0.18097 0.18437 0.19620 0.19779 Alpha virt. eigenvalues -- 0.19873 0.20075 0.20591 0.21474 0.21632 Alpha virt. eigenvalues -- 0.22016 0.22112 0.22854 0.23880 0.24148 Alpha virt. eigenvalues -- 0.24200 0.24471 0.25210 0.25594 0.26586 Alpha virt. eigenvalues -- 0.26587 0.27122 0.28042 0.29340 0.29985 Alpha virt. eigenvalues -- 0.30483 0.31196 0.31362 0.31789 0.31995 Alpha virt. eigenvalues -- 0.33379 0.33818 0.34171 0.35111 0.36255 Alpha virt. eigenvalues -- 0.36983 0.37128 0.40385 0.41126 0.41491 Alpha virt. eigenvalues -- 0.43682 0.44367 0.45486 0.46106 0.47687 Alpha virt. eigenvalues -- 0.48319 0.49045 0.49540 0.50295 0.50590 Alpha virt. eigenvalues -- 0.51056 0.52149 0.52496 0.54229 0.55048 Alpha virt. eigenvalues -- 0.55053 0.55660 0.56083 0.57618 0.58316 Alpha virt. eigenvalues -- 0.60478 0.61581 0.62287 0.62699 0.62857 Alpha virt. eigenvalues -- 0.63789 0.64353 0.64375 0.64966 0.66214 Alpha virt. eigenvalues -- 0.67386 0.67910 0.68543 0.69095 0.69125 Alpha virt. eigenvalues -- 0.70703 0.70915 0.72665 0.73524 0.74944 Alpha virt. eigenvalues -- 0.75915 0.76458 0.78363 0.78434 0.78665 Alpha virt. eigenvalues -- 0.78699 0.80873 0.81007 0.81298 0.82566 Alpha virt. eigenvalues -- 0.83256 0.84279 0.85423 0.86221 0.86322 Alpha virt. eigenvalues -- 0.86553 0.87781 0.93194 0.94291 0.94613 Alpha virt. eigenvalues -- 0.98175 0.99011 1.00601 1.02622 1.02704 Alpha virt. eigenvalues -- 1.06697 1.08808 1.09897 1.10207 1.10904 Alpha virt. eigenvalues -- 1.11221 1.11975 1.12294 1.14159 1.15750 Alpha virt. eigenvalues -- 1.16029 1.17794 1.19526 1.20116 1.22611 Alpha virt. eigenvalues -- 1.22733 1.23437 1.24147 1.24859 1.25336 Alpha virt. eigenvalues -- 1.25944 1.27770 1.28612 1.30828 1.30983 Alpha virt. eigenvalues -- 1.33586 1.33805 1.34491 1.35506 1.35582 Alpha virt. eigenvalues -- 1.39080 1.39805 1.44799 1.45011 1.46220 Alpha virt. eigenvalues -- 1.47837 1.47978 1.49751 1.51281 1.51468 Alpha virt. eigenvalues -- 1.51863 1.56726 1.57503 1.60247 1.61206 Alpha virt. eigenvalues -- 1.61607 1.63453 1.65037 1.66517 1.71658 Alpha virt. eigenvalues -- 1.72512 1.73320 1.76602 1.79115 1.79140 Alpha virt. eigenvalues -- 1.82566 1.83957 1.85403 1.85574 1.86976 Alpha virt. eigenvalues -- 1.90894 1.90896 1.94634 1.98701 1.98900 Alpha virt. eigenvalues -- 2.00431 2.05680 2.06995 2.10488 2.12507 Alpha virt. eigenvalues -- 2.17339 2.17575 2.22130 2.23838 2.26233 Alpha virt. eigenvalues -- 2.29695 2.31717 2.33307 2.33997 2.36373 Alpha virt. eigenvalues -- 2.37645 2.48220 2.51420 2.52498 2.58618 Alpha virt. eigenvalues -- 2.59814 2.62577 2.64129 2.64916 2.66115 Alpha virt. eigenvalues -- 2.67796 2.68022 2.68397 2.73750 2.75160 Alpha virt. eigenvalues -- 2.75532 2.77568 2.78528 2.81861 2.83411 Alpha virt. eigenvalues -- 2.83487 2.84088 2.86460 2.86806 2.89480 Alpha virt. eigenvalues -- 2.93943 2.93965 2.96702 2.97924 3.01168 Alpha virt. eigenvalues -- 3.08126 3.08457 3.10408 3.12619 3.15739 Alpha virt. eigenvalues -- 3.18380 3.20412 3.20832 3.22803 3.24323 Alpha virt. eigenvalues -- 3.27098 3.28725 3.28994 3.30928 3.32064 Alpha virt. eigenvalues -- 3.32642 3.34311 3.35706 3.36020 3.40273 Alpha virt. eigenvalues -- 3.40913 3.41648 3.41666 3.43795 3.46542 Alpha virt. eigenvalues -- 3.48461 3.48839 3.49261 3.50411 3.53709 Alpha virt. eigenvalues -- 3.54395 3.56547 3.56704 3.56761 3.58909 Alpha virt. eigenvalues -- 3.59633 3.60518 3.61541 3.63170 3.64089 Alpha virt. eigenvalues -- 3.67975 3.68216 3.69694 3.73612 3.74463 Alpha virt. eigenvalues -- 3.77051 3.77606 3.79031 3.79899 3.83678 Alpha virt. eigenvalues -- 3.83781 3.86584 3.88373 3.88715 3.93397 Alpha virt. eigenvalues -- 3.95203 3.96944 3.98512 4.02612 4.14114 Alpha virt. eigenvalues -- 4.14814 4.16741 4.25994 4.29953 4.32402 Alpha virt. eigenvalues -- 4.39781 4.41655 4.53236 4.59013 4.61108 Alpha virt. eigenvalues -- 4.78835 4.82060 5.07820 5.07871 5.08364 Alpha virt. eigenvalues -- 5.08516 5.08982 5.22030 5.25413 5.30404 Alpha virt. eigenvalues -- 5.32067 5.43101 5.54940 5.86438 6.06444 Alpha virt. eigenvalues -- 6.19732 6.82851 6.83811 6.87197 6.88475 Alpha virt. eigenvalues -- 7.06523 7.08233 7.23812 7.26011 7.28031 Alpha virt. eigenvalues -- 7.30718 23.68424 23.89847 23.98040 23.99183 Alpha virt. eigenvalues -- 24.04729 24.07999 24.09714 24.13332 24.17023 Alpha virt. eigenvalues -- 24.19106 35.64680 50.02923 50.07755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 16.548331 -4.136880 0.419456 0.009724 -0.097382 -0.065218 2 C -4.136880 18.244832 -1.434612 -0.040673 0.294918 0.174405 3 N 0.419456 -1.434612 6.909472 0.303797 -0.050521 -0.106639 4 C 0.009724 -0.040673 0.303797 6.326095 0.310016 -1.257622 5 O -0.097382 0.294918 -0.050521 0.310016 8.063240 0.050904 6 C -0.065218 0.174405 -0.106639 -1.257622 0.050904 6.938643 7 C -0.065218 0.174405 -0.106639 1.114703 -0.045679 -1.257177 8 C 0.009724 -0.040673 0.303797 -0.933783 0.032983 1.114703 9 O -0.097382 0.294918 -0.050521 0.032983 0.000783 -0.045679 10 H -0.002068 0.002824 -0.001370 0.014787 -0.000040 -0.056452 11 H 0.000660 0.002824 -0.001370 0.014787 -0.000040 -0.056452 12 H -0.002068 0.002824 -0.001370 -0.061246 0.000573 0.452407 13 H 0.000660 0.002824 -0.001370 -0.061246 0.000573 0.452407 14 C 0.869986 -0.249739 0.034985 -0.078139 -0.023188 0.003762 15 C 0.579441 -1.598926 0.065838 0.009821 -0.004512 -0.003335 16 C -1.281161 -0.249739 0.034985 -0.078139 -0.023188 0.003762 17 C -7.611362 -4.136880 0.419456 0.009724 -0.097382 -0.065218 18 H 0.020813 -0.169384 0.026189 0.007065 -0.000562 0.000875 19 H -0.001299 0.013251 0.000828 0.000724 0.000032 -0.000017 20 H 0.031158 -0.002440 0.000262 -0.000033 0.000001 -0.000006 21 H -0.058389 0.013251 0.000828 0.000724 0.000032 -0.000017 22 H 0.490698 -0.169384 0.026189 0.007065 -0.000562 0.000875 7 8 9 10 11 12 1 C -0.065218 0.009724 -0.097382 -0.002068 0.000660 -0.002068 2 C 0.174405 -0.040673 0.294918 0.002824 0.002824 0.002824 3 N -0.106639 0.303797 -0.050521 -0.001370 -0.001370 -0.001370 4 C 1.114703 -0.933783 0.032983 0.014787 0.014787 -0.061246 5 O -0.045679 0.032983 0.000783 -0.000040 -0.000040 0.000573 6 C -1.257177 1.114703 -0.045679 -0.056452 -0.056452 0.452407 7 C 6.938643 -1.257622 0.050904 0.452407 0.452407 -0.056452 8 C -1.257622 6.326095 0.310016 -0.061246 -0.061246 0.014787 9 O 0.050904 0.310016 8.063240 0.000573 0.000573 -0.000040 10 H 0.452407 -0.061246 0.000573 0.550741 -0.034104 -0.010488 11 H 0.452407 -0.061246 0.000573 -0.034104 0.550741 0.004280 12 H -0.056452 0.014787 -0.000040 -0.010488 0.004280 0.550741 13 H -0.056452 0.014787 -0.000040 0.004280 -0.010488 -0.034104 14 C 0.003762 -0.078139 -0.023188 0.000036 -0.000470 0.000036 15 C -0.003335 0.009821 -0.004512 0.000066 0.000066 0.000066 16 C 0.003762 -0.078139 -0.023188 -0.000470 0.000036 -0.000470 17 C -0.065218 0.009724 -0.097382 0.000660 -0.002068 0.000660 18 H 0.000875 0.007065 -0.000562 0.000011 -0.000040 0.000011 19 H -0.000017 0.000724 0.000032 -0.000000 0.000000 -0.000000 20 H -0.000006 -0.000033 0.000001 -0.000000 -0.000000 -0.000000 21 H -0.000017 0.000724 0.000032 0.000000 -0.000000 0.000000 22 H 0.000875 0.007065 -0.000562 -0.000040 0.000011 -0.000040 13 14 15 16 17 18 1 C 0.000660 0.869986 0.579441 -1.281161 -7.611362 0.020813 2 C 0.002824 -0.249739 -1.598926 -0.249739 -4.136880 -0.169384 3 N -0.001370 0.034985 0.065838 0.034985 0.419456 0.026189 4 C -0.061246 -0.078139 0.009821 -0.078139 0.009724 0.007065 5 O 0.000573 -0.023188 -0.004512 -0.023188 -0.097382 -0.000562 6 C 0.452407 0.003762 -0.003335 0.003762 -0.065218 0.000875 7 C -0.056452 0.003762 -0.003335 0.003762 -0.065218 0.000875 8 C 0.014787 -0.078139 0.009821 -0.078139 0.009724 0.007065 9 O -0.000040 -0.023188 -0.004512 -0.023188 -0.097382 -0.000562 10 H 0.004280 0.000036 0.000066 -0.000470 0.000660 0.000011 11 H -0.010488 -0.000470 0.000066 0.000036 -0.002068 -0.000040 12 H -0.034104 0.000036 0.000066 -0.000470 0.000660 0.000011 13 H 0.550741 -0.000470 0.000066 0.000036 -0.002068 -0.000040 14 C -0.000470 6.115297 0.188564 0.482611 -1.281161 -0.007780 15 C 0.000066 0.188564 5.511973 0.188564 0.579441 0.028512 16 C 0.000036 0.482611 0.188564 6.115297 0.869986 -0.058668 17 C -0.002068 -1.281161 0.579441 0.869986 16.548331 0.490698 18 H -0.000040 -0.007780 0.028512 -0.058668 0.490698 0.573997 19 H 0.000000 0.019872 -0.055765 0.416725 -0.058389 -0.006260 20 H -0.000000 -0.073957 0.425572 -0.073957 0.031158 -0.000405 21 H -0.000000 0.416725 -0.055765 0.019872 -0.001299 0.000105 22 H 0.000011 -0.058668 0.028512 -0.007780 0.020813 -0.000437 19 20 21 22 1 C -0.001299 0.031158 -0.058389 0.490698 2 C 0.013251 -0.002440 0.013251 -0.169384 3 N 0.000828 0.000262 0.000828 0.026189 4 C 0.000724 -0.000033 0.000724 0.007065 5 O 0.000032 0.000001 0.000032 -0.000562 6 C -0.000017 -0.000006 -0.000017 0.000875 7 C -0.000017 -0.000006 -0.000017 0.000875 8 C 0.000724 -0.000033 0.000724 0.007065 9 O 0.000032 0.000001 0.000032 -0.000562 10 H -0.000000 -0.000000 0.000000 -0.000040 11 H 0.000000 -0.000000 -0.000000 0.000011 12 H -0.000000 -0.000000 0.000000 -0.000040 13 H 0.000000 -0.000000 -0.000000 0.000011 14 C 0.019872 -0.073957 0.416725 -0.058668 15 C -0.055765 0.425572 -0.055765 0.028512 16 C 0.416725 -0.073957 0.019872 -0.007780 17 C -0.058389 0.031158 -0.001299 0.020813 18 H -0.006260 -0.000405 0.000105 -0.000437 19 H 0.586207 -0.005500 -0.000452 0.000105 20 H -0.005500 0.586101 -0.005500 -0.000405 21 H -0.000452 -0.005500 0.586207 -0.006260 22 H 0.000105 -0.000405 -0.006260 0.573997 Mulliken charges: 1 1 C 0.437777 2 C -0.991945 3 N 0.208332 4 C 0.348866 5 O -0.411000 6 C -0.278912 7 C -0.278912 8 C 0.348866 9 O -0.411000 10 H 0.139892 11 H 0.139892 12 H 0.139892 13 H 0.139892 14 C -0.260739 15 C 0.109831 16 C -0.260739 17 C 0.437777 18 H 0.087920 19 H 0.089198 20 H 0.087991 21 H 0.089198 22 H 0.087920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.525697 2 C -0.991945 3 N 0.208332 4 C 0.348866 5 O -0.411000 6 C 0.000873 7 C 0.000873 8 C 0.348866 9 O -0.411000 14 C -0.171541 15 C 0.197822 16 C -0.171541 17 C 0.525697 APT charges: 1 1 C -0.065368 2 C 0.305359 3 N -0.922796 4 C 1.097460 5 O -0.766716 6 C -0.045902 7 C -0.045902 8 C 1.097460 9 O -0.766716 10 H 0.013942 11 H 0.013942 12 H 0.013942 13 H 0.013942 14 C -0.026551 15 C -0.017612 16 C -0.026551 17 C -0.065369 18 H 0.047205 19 H 0.031791 20 H 0.035443 21 H 0.031791 22 H 0.047205 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018163 2 C 0.305359 3 N -0.922796 4 C 1.097460 5 O -0.766716 6 C -0.018018 7 C -0.018018 8 C 1.097460 9 O -0.766716 14 C 0.005240 15 C 0.017831 16 C 0.005240 17 C -0.018163 Electronic spatial extent (au): = 2331.1015 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.1481 Tot= 1.1481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.3037 YY= -67.4675 ZZ= -57.0793 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.0202 YY= 5.8160 ZZ= 16.2042 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 17.4405 XYY= -0.0000 XXY= 0.0000 XXZ= -0.6857 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.1310 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -713.8883 YYYY= -315.0701 ZZZZ= -1974.5390 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -158.4137 XXZZ= -498.5764 YYZZ= -382.8871 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.535015331424D+02 E-N=-2.887142714465D+03 KE= 5.895520110628D+02 Symmetry A1 KE= 3.421055272345D+02 Symmetry A2 KE= 8.186297867952D+00 Symmetry B1 KE= 1.516943094835D+02 Symmetry B2 KE= 8.756587647678D+01 Exact polarizability: 107.838 0.000 109.009 -0.000 -0.000 158.507 Approx polarizability: 175.380 -0.000 186.480 -0.000 -0.000 214.164 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -31.2925 -3.8738 -2.0007 -0.0012 -0.0002 0.0005 Low frequencies --- 0.8847 83.4270 85.5254 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 32.4361561 36.1758429 11.4053538 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 A2 B1 B2 Frequencies -- -31.2873 83.4268 85.5254 Red. masses -- 4.4345 6.2814 4.0419 Frc consts -- 0.0026 0.0258 0.0174 IR Inten -- 0.0000 3.1779 7.4580 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 -0.00 -0.07 0.00 -0.00 -0.00 -0.03 0.08 2 6 0.00 0.00 0.00 -0.16 0.00 0.00 -0.00 -0.08 -0.00 3 7 0.00 0.00 0.00 -0.15 0.00 0.00 -0.00 -0.11 -0.00 4 6 0.00 -0.09 -0.00 -0.07 0.00 0.12 -0.00 -0.04 0.00 5 8 0.00 -0.17 -0.00 -0.12 0.00 0.25 -0.00 -0.18 0.00 6 6 -0.00 -0.06 -0.00 0.09 -0.00 0.08 0.00 0.24 0.00 7 6 -0.00 0.06 0.00 0.09 -0.00 -0.08 0.00 0.24 -0.00 8 6 0.00 0.09 0.00 -0.07 0.00 -0.12 -0.00 -0.04 -0.00 9 8 0.00 0.17 0.00 -0.12 0.00 -0.25 -0.00 -0.18 -0.00 10 1 -0.06 0.09 0.00 0.14 0.00 -0.12 -0.00 0.34 -0.18 11 1 0.06 0.09 -0.00 0.14 -0.00 -0.12 0.00 0.34 0.18 12 1 -0.06 -0.09 -0.00 0.14 -0.00 0.12 0.00 0.34 -0.18 13 1 0.06 -0.09 0.00 0.14 0.00 0.12 -0.00 0.34 0.18 14 6 0.23 -0.00 -0.00 0.17 -0.00 -0.00 0.00 0.06 0.08 15 6 -0.00 -0.00 -0.00 0.30 -0.00 -0.00 0.00 0.11 0.00 16 6 -0.23 -0.00 0.00 0.17 -0.00 0.00 0.00 0.06 -0.08 17 6 -0.23 0.00 0.00 -0.07 0.00 0.00 -0.00 -0.03 -0.08 18 1 -0.41 0.00 0.00 -0.13 0.00 0.00 -0.00 -0.07 -0.14 19 1 -0.41 -0.00 0.00 0.26 -0.00 0.00 0.00 0.10 -0.14 20 1 -0.00 -0.00 -0.00 0.51 -0.00 -0.00 0.00 0.18 0.00 21 1 0.41 -0.00 -0.00 0.26 -0.00 -0.00 0.00 0.10 0.14 22 1 0.41 0.00 -0.00 -0.13 0.00 -0.00 -0.00 -0.07 0.14 4 5 6 A2 B2 B1 Frequencies -- 87.0668 120.6687 258.7301 Red. masses -- 1.7962 8.1524 4.8742 Frc consts -- 0.0080 0.0699 0.1922 IR Inten -- 0.0000 4.2356 0.1122 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 0.17 -0.14 0.28 0.00 0.00 2 6 0.00 0.00 -0.00 0.00 0.25 -0.00 0.16 0.00 0.00 3 7 0.00 0.00 -0.00 0.00 0.35 -0.00 -0.07 0.00 0.00 4 6 0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.08 -0.00 0.03 5 8 0.00 -0.08 -0.00 0.00 -0.33 -0.00 -0.12 0.00 0.13 6 6 -0.00 0.17 -0.00 -0.00 -0.01 -0.00 -0.02 -0.00 0.02 7 6 -0.00 -0.17 0.00 -0.00 -0.01 0.00 -0.02 -0.00 -0.02 8 6 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 -0.03 9 8 0.00 0.08 0.00 0.00 -0.33 0.00 -0.12 -0.00 -0.13 10 1 0.22 -0.38 0.19 -0.00 -0.01 -0.00 -0.00 0.00 -0.03 11 1 -0.22 -0.38 -0.19 0.00 -0.01 0.00 -0.00 -0.00 -0.03 12 1 0.22 0.38 -0.19 0.00 -0.01 -0.00 -0.00 -0.00 0.03 13 1 -0.22 0.38 0.19 -0.00 -0.01 0.00 -0.00 0.00 0.03 14 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.15 0.04 0.00 0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.09 -0.00 -0.23 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.01 0.15 0.04 -0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.17 0.14 0.28 -0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.24 0.26 0.41 0.00 0.00 19 1 0.00 -0.00 0.00 -0.00 -0.07 0.27 0.00 -0.00 0.00 20 1 -0.00 -0.00 0.00 -0.00 -0.22 -0.00 -0.57 -0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.07 -0.27 0.00 0.00 0.00 22 1 -0.00 0.00 -0.00 0.00 0.24 -0.26 0.41 0.00 0.00 7 8 9 A1 A2 B2 Frequencies -- 269.4404 417.6658 420.8988 Red. masses -- 8.8254 2.8573 4.3206 Frc consts -- 0.3775 0.2937 0.4510 IR Inten -- 6.7747 0.0000 0.0032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.22 -0.20 -0.00 0.00 0.00 -0.17 0.06 2 6 0.00 0.00 -0.12 0.00 -0.00 -0.00 -0.00 -0.17 -0.00 3 7 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.00 0.30 -0.00 4 6 0.01 0.00 0.13 0.00 -0.00 -0.00 -0.00 0.19 0.00 5 8 -0.06 0.00 0.34 -0.00 0.00 0.00 -0.00 -0.07 0.00 6 6 0.02 0.00 0.13 -0.00 -0.00 -0.00 0.00 -0.02 0.00 7 6 -0.02 0.00 0.13 -0.00 0.00 -0.00 0.00 -0.02 -0.00 8 6 -0.01 -0.00 0.13 -0.00 0.00 -0.00 -0.00 0.19 -0.00 9 8 0.06 0.00 0.34 0.00 -0.00 0.00 0.00 -0.07 0.00 10 1 -0.00 -0.00 0.11 0.00 -0.00 0.00 0.05 -0.19 0.26 11 1 -0.00 0.00 0.11 -0.00 -0.00 -0.00 -0.05 -0.19 -0.26 12 1 0.00 -0.00 0.11 0.00 0.00 -0.00 -0.05 -0.19 0.26 13 1 0.00 0.00 0.11 -0.00 0.00 0.00 0.05 -0.19 -0.26 14 6 0.00 -0.03 -0.24 0.21 0.00 0.00 -0.00 0.01 0.08 15 6 -0.00 -0.00 -0.29 0.00 0.00 0.00 0.00 0.07 0.00 16 6 0.00 0.03 -0.24 -0.21 -0.00 -0.00 0.00 0.01 -0.08 17 6 0.00 0.03 -0.22 0.20 -0.00 -0.00 -0.00 -0.17 -0.06 18 1 0.00 -0.01 -0.28 0.46 -0.00 -0.00 -0.00 -0.25 -0.18 19 1 0.00 0.01 -0.21 -0.45 0.00 -0.00 0.00 0.07 -0.19 20 1 -0.00 0.00 -0.29 0.00 0.00 0.00 0.00 0.14 0.00 21 1 0.00 -0.01 -0.21 0.45 0.00 0.00 -0.00 0.07 0.19 22 1 0.00 0.01 -0.28 -0.46 -0.00 0.00 0.00 -0.25 0.18 10 11 12 A1 B1 A2 Frequencies -- 459.5435 503.2031 569.2511 Red. masses -- 8.2468 3.6305 3.1443 Frc consts -- 1.0261 0.5416 0.6003 IR Inten -- 11.9549 3.7184 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 6 0.00 0.00 -0.08 0.32 -0.00 -0.00 -0.00 0.00 0.00 3 7 0.00 -0.00 -0.19 0.06 0.00 0.00 0.00 -0.00 0.00 4 6 -0.06 -0.00 -0.15 0.01 -0.00 -0.05 0.00 0.27 -0.00 5 8 -0.22 0.00 0.25 -0.05 0.00 0.11 0.00 -0.11 0.00 6 6 0.03 -0.00 -0.29 -0.05 -0.00 -0.06 -0.00 0.07 -0.00 7 6 -0.03 0.00 -0.29 -0.05 -0.00 0.06 -0.00 -0.07 0.00 8 6 0.06 0.00 -0.15 0.01 0.00 0.05 0.00 -0.27 0.00 9 8 0.22 0.00 0.25 -0.05 -0.00 -0.11 0.00 0.11 -0.00 10 1 -0.02 -0.01 -0.29 -0.09 0.00 0.10 -0.00 0.17 -0.42 11 1 -0.02 0.01 -0.29 -0.09 -0.00 0.10 0.00 0.17 0.42 12 1 0.02 -0.01 -0.29 -0.09 -0.00 -0.10 -0.00 -0.17 0.42 13 1 0.02 0.01 -0.29 -0.09 0.00 -0.10 0.00 -0.17 -0.42 14 6 -0.00 0.06 0.10 -0.13 0.00 -0.00 0.00 -0.00 0.00 15 6 0.00 0.00 0.19 0.20 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.06 0.10 -0.13 0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.06 0.07 -0.00 -0.00 0.00 0.00 0.00 0.00 18 1 -0.00 0.00 0.17 -0.29 -0.00 -0.00 -0.01 0.00 -0.00 19 1 -0.00 -0.01 0.03 -0.46 0.00 0.00 -0.01 -0.00 0.00 20 1 0.00 -0.00 0.19 0.31 -0.00 0.00 0.00 0.00 0.00 21 1 -0.00 0.01 0.03 -0.46 0.00 -0.00 0.01 -0.00 0.00 22 1 -0.00 -0.00 0.17 -0.29 -0.00 -0.00 0.01 0.00 -0.00 13 14 15 B1 B2 A1 Frequencies -- 578.4771 598.6753 625.0909 Red. masses -- 3.8308 2.4902 10.8886 Frc consts -- 0.7553 0.5259 2.5067 IR Inten -- 7.1879 3.3036 18.3799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 -0.00 -0.09 -0.04 -0.00 0.13 -0.02 2 6 -0.12 0.00 0.00 -0.00 -0.05 -0.00 0.00 -0.00 -0.22 3 7 0.10 0.00 0.00 0.00 0.20 -0.00 0.00 -0.00 -0.21 4 6 0.13 -0.00 -0.02 0.00 -0.15 0.00 0.36 0.00 -0.02 5 8 0.07 0.00 0.17 0.00 0.06 0.00 0.37 -0.00 0.13 6 6 -0.17 -0.00 -0.12 -0.00 -0.04 -0.00 0.09 0.00 -0.01 7 6 -0.17 0.00 0.12 -0.00 -0.04 0.00 -0.09 0.00 -0.01 8 6 0.13 0.00 0.02 -0.00 -0.15 -0.00 -0.36 0.00 -0.02 9 8 0.07 -0.00 -0.17 -0.00 0.06 -0.00 -0.37 0.00 0.13 10 1 -0.30 -0.00 0.23 -0.16 0.24 -0.36 0.03 0.01 -0.14 11 1 -0.30 0.00 0.23 0.16 0.24 0.36 0.03 -0.01 -0.14 12 1 -0.30 0.00 -0.23 0.16 0.24 -0.36 -0.03 0.01 -0.14 13 1 -0.30 -0.00 -0.23 -0.16 0.24 0.36 -0.03 -0.01 -0.14 14 6 0.06 -0.00 0.00 0.00 0.05 -0.03 0.00 0.13 0.02 15 6 -0.09 -0.00 -0.00 -0.00 0.05 0.00 -0.00 0.00 0.21 16 6 0.06 -0.00 -0.00 0.00 0.05 0.03 0.00 -0.13 0.02 17 6 -0.04 0.00 -0.00 -0.00 -0.09 0.04 -0.00 -0.13 -0.02 18 1 0.13 0.00 -0.00 0.00 -0.13 -0.03 0.00 -0.03 0.15 19 1 0.27 -0.00 -0.00 0.00 0.08 -0.03 0.00 -0.04 -0.14 20 1 -0.07 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 0.21 21 1 0.27 -0.00 0.00 0.00 0.08 0.03 0.00 0.04 -0.14 22 1 0.13 0.00 0.00 0.00 -0.13 0.03 0.00 0.03 0.15 16 17 18 B2 B1 B1 Frequencies -- 639.5502 671.7953 706.5746 Red. masses -- 5.5337 5.8739 1.6624 Frc consts -- 1.3336 1.5619 0.4890 IR Inten -- 0.1749 63.8859 59.6368 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.22 0.08 0.00 -0.00 0.06 -0.00 0.00 2 6 -0.00 0.11 -0.00 0.00 -0.00 -0.00 -0.09 -0.00 0.00 3 7 -0.00 0.17 -0.00 0.03 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.05 -0.00 0.00 -0.00 0.23 -0.00 0.00 -0.02 5 8 0.00 0.02 -0.00 0.15 0.00 0.01 -0.01 -0.00 -0.00 6 6 0.00 -0.03 -0.00 -0.23 -0.00 0.26 0.02 0.00 -0.03 7 6 0.00 -0.03 0.00 -0.23 -0.00 -0.26 0.02 0.00 0.03 8 6 -0.00 -0.05 0.00 0.00 -0.00 -0.23 -0.00 0.00 0.02 9 8 -0.00 0.02 0.00 0.15 0.00 -0.01 -0.01 -0.00 0.00 10 1 -0.10 0.12 -0.17 -0.15 -0.02 -0.30 0.01 0.00 0.03 11 1 0.10 0.12 0.17 -0.15 0.02 -0.30 0.01 -0.00 0.03 12 1 0.10 0.12 -0.17 -0.15 0.02 0.30 0.01 -0.00 -0.03 13 1 -0.10 0.12 0.17 -0.15 -0.02 0.30 0.01 0.00 -0.03 14 6 -0.00 -0.21 0.24 -0.07 0.00 -0.00 -0.14 -0.00 0.00 15 6 0.00 -0.11 0.00 0.09 0.00 0.00 0.06 0.00 -0.00 16 6 -0.00 -0.21 -0.24 -0.07 0.00 0.00 -0.14 0.00 0.00 17 6 0.00 0.14 -0.22 0.08 -0.00 0.00 0.06 0.00 0.00 18 1 0.00 0.20 -0.12 0.08 -0.00 0.00 0.51 0.00 -0.00 19 1 -0.00 -0.27 -0.15 -0.22 0.00 0.00 0.19 0.00 0.00 20 1 0.00 0.29 0.00 0.12 -0.00 0.00 0.59 -0.00 -0.00 21 1 -0.00 -0.27 0.15 -0.22 0.00 -0.00 0.19 0.00 0.00 22 1 0.00 0.20 0.12 0.08 0.00 -0.00 0.51 -0.00 -0.00 19 20 21 A1 B1 B2 Frequencies -- 711.5318 771.3342 831.1109 Red. masses -- 6.1525 1.9818 1.5978 Frc consts -- 1.8352 0.6947 0.6503 IR Inten -- 0.0646 5.2080 8.1389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 -0.07 -0.10 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 0.00 -0.23 0.21 0.00 0.00 -0.00 0.00 -0.00 3 7 0.00 -0.00 -0.05 0.04 0.00 0.00 0.00 0.07 -0.00 4 6 -0.12 -0.00 0.01 -0.02 0.00 0.01 0.00 -0.13 -0.00 5 8 -0.11 -0.00 -0.07 -0.01 0.00 -0.00 -0.00 0.03 0.00 6 6 -0.04 0.00 0.20 -0.01 -0.00 0.05 -0.00 0.08 0.00 7 6 0.04 -0.00 0.20 -0.01 -0.00 -0.05 -0.00 0.08 0.00 8 6 0.12 0.00 0.01 -0.02 0.00 -0.01 0.00 -0.13 0.00 9 8 0.11 0.00 -0.07 -0.01 0.00 0.00 0.00 0.03 -0.00 10 1 0.01 0.00 0.23 0.02 -0.00 -0.07 0.43 -0.19 0.10 11 1 0.01 -0.00 0.23 0.02 0.00 -0.07 -0.43 -0.19 -0.10 12 1 -0.01 0.00 0.23 0.02 0.00 0.07 -0.43 -0.19 0.10 13 1 -0.01 -0.00 0.23 0.02 -0.00 0.07 0.43 -0.19 -0.10 14 6 -0.00 0.21 -0.06 0.01 -0.00 0.00 0.00 -0.00 0.00 15 6 0.00 -0.00 0.25 -0.13 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.21 -0.06 0.01 0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 -0.20 -0.07 -0.10 0.00 -0.00 -0.00 -0.00 -0.00 18 1 0.00 -0.09 0.12 0.05 0.00 -0.00 0.00 -0.01 -0.01 19 1 0.00 -0.06 -0.32 0.57 -0.00 0.00 0.00 -0.00 -0.01 20 1 0.00 0.00 0.25 0.47 0.00 -0.00 0.00 0.01 -0.00 21 1 0.00 0.06 -0.32 0.57 -0.00 0.00 -0.00 -0.00 0.01 22 1 0.00 0.09 0.12 0.05 0.00 0.00 0.00 -0.01 0.01 22 23 24 A2 B1 A1 Frequencies -- 843.2954 922.5279 930.0612 Red. masses -- 1.2495 1.4423 7.1335 Frc consts -- 0.5235 0.7232 3.6356 IR Inten -- 0.0000 1.2198 16.2084 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.00 0.00 -0.10 -0.00 0.00 0.00 0.12 -0.03 2 6 -0.00 -0.00 -0.00 0.06 0.00 0.00 0.00 -0.00 0.17 3 7 -0.00 -0.00 -0.00 0.05 0.00 -0.00 0.00 0.00 0.36 4 6 -0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.04 0.00 0.19 5 8 0.00 -0.00 0.00 -0.02 -0.00 0.00 0.05 -0.00 -0.01 6 6 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 -0.27 7 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.02 -0.01 0.00 -0.27 8 6 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.04 -0.00 0.19 9 8 -0.00 0.00 0.00 -0.02 -0.00 -0.00 -0.05 0.00 -0.01 10 1 -0.00 0.00 -0.01 0.02 -0.00 -0.04 -0.11 -0.01 -0.16 11 1 0.00 0.00 0.01 0.02 0.00 -0.04 -0.11 0.01 -0.16 12 1 -0.00 -0.00 0.01 0.02 0.00 0.04 0.11 -0.01 -0.16 13 1 0.00 -0.00 -0.01 0.02 -0.00 0.04 0.11 0.01 -0.16 14 6 0.07 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.20 -0.14 15 6 0.00 -0.00 -0.00 0.09 -0.00 0.00 0.00 -0.00 0.06 16 6 -0.07 0.00 0.00 0.02 0.00 0.00 0.00 -0.20 -0.14 17 6 -0.08 0.00 0.00 -0.10 0.00 -0.00 -0.00 -0.12 -0.03 18 1 0.53 0.00 -0.00 0.56 0.00 -0.00 0.00 -0.16 -0.08 19 1 0.46 0.00 0.00 -0.10 -0.00 0.00 -0.00 -0.10 -0.34 20 1 -0.00 -0.00 -0.00 -0.56 0.00 0.00 -0.00 -0.00 0.05 21 1 -0.46 -0.00 0.00 -0.10 -0.00 -0.00 0.00 0.10 -0.34 22 1 -0.53 -0.00 0.00 0.56 -0.00 0.00 -0.00 0.16 -0.08 25 26 27 A2 B1 A1 Frequencies -- 972.8371 1000.5265 1012.9935 Red. masses -- 1.3770 1.3201 2.2070 Frc consts -- 0.7678 0.7786 1.3344 IR Inten -- 0.0000 0.0925 5.1329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.00 -0.03 -0.00 0.00 0.00 -0.01 -0.01 2 6 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 3 7 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 -0.02 4 6 -0.00 0.00 0.00 -0.00 0.00 -0.01 -0.02 0.00 0.01 5 8 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 -0.02 6 6 0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.23 -0.00 -0.00 7 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.23 0.00 -0.00 8 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.02 -0.00 0.01 9 8 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.01 0.00 -0.02 10 1 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.43 -0.01 0.18 11 1 -0.00 -0.00 -0.00 0.01 0.00 -0.01 -0.43 0.01 0.18 12 1 0.00 0.00 -0.00 0.01 0.00 0.01 0.43 -0.01 0.18 13 1 -0.00 0.00 0.00 0.01 -0.00 0.01 0.43 0.01 0.18 14 6 0.10 0.00 -0.00 0.08 -0.00 -0.00 -0.00 -0.01 0.01 15 6 -0.00 -0.00 -0.00 -0.11 -0.00 0.00 -0.00 -0.00 0.02 16 6 -0.10 0.00 -0.00 0.08 0.00 0.00 0.00 0.01 0.01 17 6 0.09 -0.00 0.00 -0.03 0.00 -0.00 -0.00 0.01 -0.01 18 1 -0.45 -0.00 -0.00 0.21 -0.00 -0.00 0.00 0.02 -0.01 19 1 0.53 0.00 -0.00 -0.50 0.00 0.00 -0.00 0.01 0.01 20 1 0.00 -0.00 -0.00 0.62 -0.00 0.00 0.00 -0.00 0.02 21 1 -0.53 -0.00 -0.00 -0.50 -0.00 -0.00 0.00 -0.01 0.01 22 1 0.45 0.00 -0.00 0.21 -0.00 -0.00 -0.00 -0.02 -0.01 28 29 30 A1 A2 B1 Frequencies -- 1024.3416 1026.7884 1045.7021 Red. masses -- 6.1195 2.3465 4.8689 Frc consts -- 3.7831 1.4576 3.1369 IR Inten -- 1.8718 0.0000 1.7288 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.32 -0.20 -0.00 -0.00 -0.00 0.05 -0.00 -0.00 2 6 -0.00 0.00 0.03 0.00 -0.00 0.00 -0.14 0.00 0.00 3 7 -0.00 -0.00 0.02 -0.00 -0.00 0.00 0.29 -0.00 -0.00 4 6 -0.01 0.00 0.02 -0.00 -0.15 0.00 0.05 -0.00 -0.25 5 8 0.01 -0.00 0.00 0.00 0.03 -0.00 -0.11 0.00 0.03 6 6 -0.03 -0.00 -0.02 -0.00 0.19 -0.00 -0.06 0.00 0.17 7 6 0.03 0.00 -0.02 0.00 -0.19 -0.00 -0.06 -0.00 -0.17 8 6 0.01 -0.00 0.02 0.00 0.15 0.00 0.05 0.00 0.25 9 8 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.11 -0.00 -0.03 10 1 0.04 0.00 -0.03 -0.17 0.13 -0.42 0.18 -0.03 -0.33 11 1 0.04 -0.00 -0.03 0.17 0.13 0.42 0.18 0.03 -0.33 12 1 -0.04 0.00 -0.03 -0.17 -0.13 0.42 0.18 0.03 0.33 13 1 -0.04 -0.00 -0.03 0.17 -0.13 -0.42 0.18 -0.03 0.33 14 6 0.00 0.01 -0.02 -0.00 -0.00 -0.00 -0.01 0.00 -0.00 15 6 0.00 0.00 0.41 -0.00 -0.00 0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.01 -0.02 0.00 0.00 -0.00 -0.01 0.00 0.00 17 6 0.00 0.32 -0.20 0.00 0.00 -0.00 0.05 0.00 -0.00 18 1 -0.00 0.31 -0.25 -0.02 0.00 -0.00 -0.23 0.00 -0.00 19 1 0.00 0.05 -0.08 0.00 0.00 -0.00 0.03 -0.00 0.00 20 1 -0.00 0.00 0.43 0.00 -0.00 0.00 0.01 -0.00 0.00 21 1 -0.00 -0.05 -0.08 -0.00 -0.00 -0.00 0.03 -0.00 -0.00 22 1 0.00 -0.31 -0.25 0.02 -0.00 -0.00 -0.23 -0.00 0.00 31 32 33 A1 B2 B2 Frequencies -- 1048.4987 1100.8591 1167.7360 Red. masses -- 2.1464 1.5437 1.2481 Frc consts -- 1.3902 1.1022 1.0027 IR Inten -- 3.0347 6.9740 0.6737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.10 0.03 -0.00 -0.04 -0.11 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.02 0.00 0.04 -0.00 0.00 -0.00 0.00 3 7 0.00 -0.00 -0.02 0.00 -0.02 0.00 -0.00 0.02 -0.00 4 6 0.00 -0.00 -0.02 -0.00 0.00 0.00 0.00 -0.09 -0.00 5 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.02 0.00 -0.00 -0.00 -0.00 0.05 0.00 7 6 -0.01 -0.00 0.02 0.00 -0.00 -0.00 -0.00 0.05 -0.00 8 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.09 0.00 9 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 10 1 -0.00 0.00 0.01 0.01 -0.00 -0.01 -0.32 -0.00 0.38 11 1 -0.00 -0.00 0.01 -0.01 -0.00 0.01 0.32 -0.00 -0.38 12 1 0.00 0.00 0.01 -0.01 -0.00 -0.01 0.32 -0.00 0.38 13 1 0.00 -0.00 0.01 0.01 -0.00 0.01 -0.32 -0.00 -0.38 14 6 0.00 0.18 -0.02 0.00 -0.05 0.06 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.11 -0.00 0.09 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.18 -0.02 0.00 -0.05 -0.06 0.00 -0.00 -0.00 17 6 0.00 0.10 0.03 -0.00 -0.04 0.11 -0.00 0.00 0.00 18 1 -0.00 0.29 0.35 -0.00 0.17 0.48 0.00 0.01 0.01 19 1 0.00 -0.38 0.30 -0.00 0.06 -0.28 -0.00 0.00 -0.01 20 1 0.00 -0.00 -0.12 0.00 0.52 -0.00 0.00 0.01 0.00 21 1 -0.00 0.38 0.30 -0.00 0.06 0.28 -0.00 0.00 0.01 22 1 0.00 -0.29 0.35 0.00 0.17 -0.48 0.00 0.01 -0.01 34 35 36 B2 A1 B1 Frequencies -- 1184.8596 1187.1443 1187.6214 Red. masses -- 1.1402 2.7044 9.7667 Frc consts -- 0.9431 2.2456 8.1162 IR Inten -- 0.0969 29.4679 286.4656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.00 0.02 -0.00 0.03 -0.00 0.00 2 6 0.00 0.01 -0.00 0.00 0.00 0.26 -0.12 0.00 0.00 3 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.60 -0.00 -0.00 4 6 0.00 0.00 -0.00 0.05 -0.00 -0.14 -0.23 -0.00 0.29 5 8 0.00 -0.00 0.00 -0.03 0.00 0.01 -0.10 0.00 -0.04 6 6 -0.00 0.00 0.00 0.06 -0.00 0.08 0.08 0.00 -0.13 7 6 -0.00 0.00 -0.00 -0.06 -0.00 0.08 0.08 0.00 0.13 8 6 0.00 0.00 0.00 -0.05 0.00 -0.14 -0.23 -0.00 -0.29 9 8 0.00 -0.00 -0.00 0.03 -0.00 0.01 -0.10 0.00 0.04 10 1 -0.00 0.00 0.00 0.10 0.01 -0.08 -0.14 0.08 0.17 11 1 0.00 0.00 -0.00 0.10 -0.01 -0.08 -0.14 -0.08 0.17 12 1 0.00 0.00 0.00 -0.10 0.01 -0.08 -0.14 -0.08 -0.17 13 1 -0.00 0.00 -0.00 -0.10 -0.01 -0.08 -0.14 0.08 -0.17 14 6 -0.00 -0.03 -0.04 -0.00 0.08 -0.04 0.00 -0.00 -0.00 15 6 0.00 0.08 -0.00 0.00 0.00 0.03 -0.00 0.00 0.00 16 6 -0.00 -0.03 0.04 -0.00 -0.08 -0.04 0.00 -0.00 0.00 17 6 -0.00 -0.01 -0.01 -0.00 -0.02 -0.00 0.03 -0.00 -0.00 18 1 0.00 -0.09 -0.14 0.00 -0.33 -0.51 -0.16 -0.00 -0.00 19 1 0.00 -0.24 0.41 0.00 -0.13 0.03 -0.00 -0.00 0.00 20 1 -0.00 0.69 -0.00 0.00 0.00 0.02 -0.00 0.00 0.00 21 1 0.00 -0.24 -0.41 -0.00 0.13 0.03 -0.00 -0.00 -0.00 22 1 0.00 -0.09 0.14 0.00 0.33 -0.51 -0.16 -0.00 0.00 37 38 39 A1 A2 A1 Frequencies -- 1200.3404 1251.9319 1283.2075 Red. masses -- 1.3547 1.1142 1.7045 Frc consts -- 1.1500 1.0289 1.6536 IR Inten -- 5.4335 0.0000 1.8995 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.06 -0.00 0.00 0.00 -0.00 0.01 -0.02 2 6 -0.00 -0.00 -0.08 -0.00 -0.00 -0.00 0.00 -0.00 -0.08 3 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.07 4 6 -0.02 -0.00 0.05 -0.00 -0.04 0.00 -0.02 -0.00 0.04 5 8 0.01 0.00 -0.00 -0.00 0.01 0.00 -0.02 0.00 -0.02 6 6 -0.02 -0.00 -0.03 -0.00 -0.06 -0.00 0.14 -0.00 0.04 7 6 0.02 0.00 -0.03 0.00 0.06 -0.00 -0.14 0.00 0.04 8 6 0.02 0.00 0.05 -0.00 0.04 -0.00 0.02 0.00 0.04 9 8 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.02 -0.00 -0.02 10 1 -0.04 -0.00 0.04 0.44 -0.02 -0.24 0.30 0.01 -0.37 11 1 -0.04 0.00 0.04 -0.44 -0.02 0.24 0.30 -0.01 -0.37 12 1 0.04 -0.00 0.04 0.44 0.02 0.24 -0.30 0.01 -0.37 13 1 0.04 0.00 0.04 -0.44 0.02 -0.24 -0.30 -0.01 -0.37 14 6 -0.00 0.01 0.07 -0.00 -0.00 -0.00 -0.00 -0.02 0.02 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 -0.01 0.07 0.00 0.00 -0.00 0.00 0.02 0.02 17 6 0.00 -0.02 -0.06 0.00 -0.00 0.00 -0.00 -0.01 -0.02 18 1 -0.00 -0.19 -0.35 -0.00 0.00 0.00 0.00 0.05 0.07 19 1 -0.00 -0.26 0.50 -0.00 0.00 -0.00 -0.00 -0.02 0.09 20 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 0.00 0.26 0.50 0.00 -0.00 -0.00 0.00 0.02 0.09 22 1 -0.00 0.19 -0.35 0.00 -0.00 0.00 -0.00 -0.05 0.07 40 41 42 B1 B2 B2 Frequencies -- 1316.6583 1322.0598 1354.8012 Red. masses -- 1.5842 4.5688 1.4619 Frc consts -- 1.6181 4.7049 1.5810 IR Inten -- 4.8637 2.0934 0.4651 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.12 0.15 0.00 -0.03 0.11 2 6 -0.00 0.00 0.00 -0.00 0.34 0.00 -0.00 -0.07 -0.00 3 7 0.00 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.02 0.00 4 6 0.01 0.00 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 -0.02 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.00 6 6 0.08 -0.00 0.14 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 6 0.08 -0.00 -0.14 -0.00 0.00 0.00 0.00 -0.00 0.00 8 6 0.01 0.00 0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 8 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.36 -0.04 0.33 -0.01 -0.00 0.02 0.00 -0.00 -0.00 11 1 -0.36 0.04 0.33 0.01 -0.00 -0.02 -0.00 -0.00 0.00 12 1 -0.36 0.04 -0.33 0.01 -0.00 0.02 -0.00 -0.00 -0.00 13 1 -0.36 -0.04 -0.33 -0.01 -0.00 -0.02 0.00 -0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.13 -0.18 -0.00 0.01 -0.03 15 6 -0.00 0.00 0.00 0.00 0.18 -0.00 0.00 0.10 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.13 0.18 -0.00 0.01 0.03 17 6 0.00 -0.00 -0.00 0.00 -0.12 -0.15 0.00 -0.03 -0.11 18 1 -0.00 -0.00 -0.00 -0.00 -0.14 -0.17 -0.00 0.32 0.48 19 1 -0.00 0.00 -0.00 -0.00 0.24 -0.46 -0.00 -0.13 0.28 20 1 -0.00 -0.00 0.00 -0.00 -0.19 0.00 -0.00 -0.33 -0.00 21 1 -0.00 0.00 0.00 -0.00 0.24 0.46 -0.00 -0.13 -0.28 22 1 -0.00 -0.00 0.00 -0.00 -0.14 0.17 -0.00 0.32 -0.48 43 44 45 A1 B1 A1 Frequencies -- 1391.0413 1460.5800 1480.1027 Red. masses -- 7.0878 1.0698 1.0990 Frc consts -- 8.0805 1.3447 1.4185 IR Inten -- 271.5263 0.0973 12.3684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.06 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 -0.00 0.00 -0.20 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 7 0.00 -0.00 0.49 -0.01 -0.00 0.00 0.00 0.00 -0.01 4 6 0.14 -0.00 -0.28 0.01 0.00 -0.01 -0.00 0.00 0.01 5 8 -0.04 -0.00 0.04 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.03 0.00 0.03 0.04 -0.00 -0.03 -0.04 -0.00 0.04 7 6 0.03 -0.00 0.03 0.04 -0.00 0.03 0.04 0.00 0.04 8 6 -0.14 -0.00 -0.28 0.01 0.00 0.01 0.00 -0.00 0.01 9 8 0.04 0.00 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 10 1 -0.19 0.05 0.13 -0.28 0.31 -0.27 -0.26 0.31 -0.28 11 1 -0.19 -0.05 0.13 -0.28 -0.31 -0.27 -0.26 -0.31 -0.28 12 1 0.19 0.05 0.13 -0.28 -0.31 0.27 0.26 0.31 -0.28 13 1 0.19 -0.05 0.13 -0.28 0.31 0.27 0.26 -0.31 -0.28 14 6 0.00 -0.05 0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 15 6 0.00 -0.00 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.03 -0.06 -0.00 -0.00 0.00 -0.00 0.00 0.00 18 1 -0.00 0.15 0.23 0.00 -0.00 -0.00 0.00 -0.00 -0.01 19 1 0.00 -0.07 0.24 0.00 -0.00 0.00 -0.00 0.00 -0.01 20 1 -0.00 0.00 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.00 0.07 0.24 0.00 0.00 0.00 0.00 -0.00 -0.01 22 1 0.00 -0.15 0.23 0.00 -0.00 0.00 -0.00 0.00 -0.01 46 47 48 B2 A1 B2 Frequencies -- 1488.9550 1533.5024 1630.5388 Red. masses -- 2.1709 2.2985 5.7544 Frc consts -- 2.8356 3.1847 9.0140 IR Inten -- 3.4876 42.1971 2.6644 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.09 0.00 0.10 -0.07 0.00 0.20 -0.10 2 6 -0.00 -0.15 0.00 -0.00 0.00 0.15 -0.00 -0.32 -0.00 3 7 0.00 0.02 -0.00 -0.00 -0.00 -0.05 -0.00 0.02 -0.00 4 6 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 5 8 0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 7 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 9 8 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 10 1 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.00 0.00 -0.01 11 1 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.00 0.01 12 1 -0.00 0.00 -0.01 0.00 0.01 -0.01 -0.00 0.00 -0.01 13 1 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 14 6 -0.00 0.01 -0.14 -0.00 -0.11 -0.11 -0.00 -0.21 -0.07 15 6 0.00 -0.14 0.00 -0.00 0.00 0.10 -0.00 0.36 0.00 16 6 -0.00 0.01 0.14 -0.00 0.11 -0.11 -0.00 -0.21 0.07 17 6 0.00 0.06 -0.09 0.00 -0.10 -0.07 0.00 0.20 0.10 18 1 -0.00 0.19 0.11 -0.00 0.16 0.40 -0.00 -0.02 -0.30 19 1 -0.00 0.29 -0.31 0.00 -0.21 0.45 -0.00 -0.04 -0.26 20 1 0.00 0.66 0.00 0.00 -0.00 0.13 0.00 -0.49 0.00 21 1 -0.00 0.29 0.31 -0.00 0.21 0.45 -0.00 -0.04 0.26 22 1 -0.00 0.19 -0.11 0.00 -0.16 0.40 -0.00 -0.02 0.30 49 50 51 A1 B1 A1 Frequencies -- 1640.6577 1770.5872 1834.7533 Red. masses -- 5.5222 12.9100 12.7358 Frc consts -- 8.7579 23.8458 25.2600 IR Inten -- 8.0465 723.3684 11.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.29 -0.00 0.00 0.00 0.00 0.01 -0.03 2 6 -0.00 0.00 -0.21 0.03 -0.00 -0.00 0.00 -0.00 0.06 3 7 0.00 -0.00 0.01 -0.04 0.00 0.00 -0.00 0.00 -0.07 4 6 0.02 -0.00 0.02 0.52 0.00 0.27 0.54 0.00 0.24 5 8 -0.01 -0.00 -0.01 -0.35 -0.00 -0.15 -0.33 -0.00 -0.14 6 6 0.00 0.00 -0.00 -0.05 -0.00 -0.03 -0.03 -0.00 -0.03 7 6 -0.00 -0.00 -0.00 -0.05 -0.00 0.03 0.03 0.00 -0.03 8 6 -0.02 0.00 0.02 0.52 0.00 -0.27 -0.54 -0.00 0.24 9 8 0.01 0.00 -0.01 -0.35 -0.00 0.15 0.33 0.00 -0.14 10 1 -0.00 0.00 -0.00 0.05 0.00 -0.06 -0.05 -0.02 0.05 11 1 -0.00 -0.00 -0.00 0.05 -0.00 -0.06 -0.05 0.02 0.05 12 1 0.00 0.00 -0.00 0.05 -0.00 0.06 0.05 -0.02 0.05 13 1 0.00 -0.00 -0.00 0.05 0.00 0.06 0.05 0.02 0.05 14 6 0.00 -0.07 -0.27 -0.00 -0.00 -0.00 0.00 0.00 0.01 15 6 0.00 -0.00 0.14 0.00 0.00 0.00 -0.00 0.00 -0.01 16 6 -0.00 0.07 -0.27 -0.00 -0.00 0.00 -0.00 -0.00 0.01 17 6 -0.00 0.09 0.29 -0.00 0.00 0.00 -0.00 -0.01 -0.03 18 1 -0.00 -0.27 -0.31 0.03 0.00 -0.00 0.00 0.03 0.04 19 1 0.00 -0.24 0.24 0.00 0.00 -0.00 0.00 0.01 -0.01 20 1 -0.00 0.00 0.16 0.00 -0.00 -0.00 0.00 -0.00 -0.01 21 1 -0.00 0.24 0.24 0.00 0.00 0.00 -0.00 -0.01 -0.01 22 1 0.00 0.27 -0.31 0.03 0.00 0.00 -0.00 -0.03 0.04 52 53 54 B1 A1 A2 Frequencies -- 3066.0028 3072.2651 3096.3780 Red. masses -- 1.0598 1.0615 1.1056 Frc consts -- 5.8695 5.9030 6.2452 IR Inten -- 12.3037 2.3330 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 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 -0.03 0.00 0.04 0.03 0.00 -0.04 -0.00 0.07 0.00 7 6 -0.03 0.00 -0.04 -0.03 -0.00 -0.04 0.00 -0.07 0.00 8 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 8 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 0.19 0.41 0.21 0.19 0.41 0.21 0.20 0.40 0.23 11 1 0.19 -0.41 0.21 0.19 -0.41 0.21 -0.20 0.40 -0.23 12 1 0.19 -0.41 -0.21 -0.19 0.41 0.21 0.20 -0.40 -0.23 13 1 0.19 0.41 -0.21 -0.19 -0.41 0.21 -0.20 -0.40 0.23 14 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 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 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 22 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 55 56 57 B2 A1 B2 Frequencies -- 3112.7063 3166.7954 3175.5388 Red. masses -- 1.1032 1.0858 1.0883 Frc consts -- 6.2976 6.4154 6.4661 IR Inten -- 4.2390 0.0963 2.6728 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.03 0.02 2 6 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 -0.07 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 -0.07 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 0.20 0.40 0.23 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 -0.20 0.40 -0.23 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.20 0.40 0.23 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.20 0.40 -0.23 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.00 -0.04 0.02 -0.00 -0.04 0.02 15 6 -0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.04 0.02 -0.00 -0.04 -0.02 17 6 -0.00 0.00 -0.00 0.00 -0.02 0.01 0.00 0.03 -0.02 18 1 0.00 -0.00 0.00 0.00 0.18 -0.10 0.00 -0.35 0.20 19 1 0.00 0.00 0.00 -0.00 -0.43 -0.25 0.00 0.50 0.29 20 1 -0.00 0.00 -0.00 -0.00 0.00 0.65 -0.00 -0.00 -0.00 21 1 0.00 0.00 -0.00 0.00 0.43 -0.25 0.00 0.50 -0.29 22 1 0.00 -0.00 -0.00 -0.00 -0.18 -0.10 0.00 -0.35 -0.20 58 59 60 A1 B2 A1 Frequencies -- 3182.9926 3190.0469 3195.0380 Red. masses -- 1.0917 1.0946 1.0977 Frc consts -- 6.5165 6.5630 6.6019 IR Inten -- 15.9697 13.1012 3.5677 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 -0.02 0.00 -0.04 -0.03 0.00 0.03 0.02 2 6 -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 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 11 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 12 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 0.04 -0.02 15 6 -0.00 -0.00 -0.05 -0.00 0.00 0.00 0.00 -0.00 -0.04 16 6 -0.00 -0.02 -0.01 0.00 -0.03 -0.02 -0.00 -0.04 -0.02 17 6 0.00 0.04 -0.02 0.00 -0.04 0.03 0.00 -0.03 0.02 18 1 -0.00 -0.45 0.26 -0.00 0.50 -0.29 -0.00 0.36 -0.21 19 1 0.00 0.16 0.09 0.00 0.35 0.20 0.00 0.41 0.23 20 1 -0.00 -0.00 0.61 0.00 -0.00 -0.00 -0.00 -0.00 0.44 21 1 -0.00 -0.16 0.09 0.00 0.35 -0.20 -0.00 -0.41 0.23 22 1 0.00 0.45 0.26 -0.00 0.50 0.29 0.00 -0.36 -0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 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 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 175.06333 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1114.155598 3125.848790 3587.268565 X 0.000000 1.000000 0.000000 Y 0.000000 -0.000000 1.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07774 0.02771 0.02414 Rotational constants (GHZ): 1.61983 0.57736 0.50310 1 imaginary frequencies ignored. Zero-point vibrational energy 450291.3 (Joules/Mol) 107.62222 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.03 123.05 125.27 173.62 372.25 (Kelvin) 387.66 600.93 605.58 661.18 724.00 819.03 832.30 861.36 899.37 920.17 966.56 1016.60 1023.74 1109.78 1195.78 1213.31 1327.31 1338.15 1399.70 1439.53 1457.47 1473.80 1477.32 1504.53 1508.56 1583.89 1680.11 1704.75 1708.04 1708.72 1727.02 1801.25 1846.25 1894.38 1902.15 1949.26 2001.40 2101.45 2129.54 2142.27 2206.37 2345.98 2360.54 2547.48 2639.80 4411.29 4420.30 4455.00 4478.49 4556.31 4568.89 4579.62 4589.77 4596.95 Zero-point correction= 0.171507 (Hartree/Particle) Thermal correction to Energy= 0.181226 Thermal correction to Enthalpy= 0.182170 Thermal correction to Gibbs Free Energy= 0.136129 Sum of electronic and zero-point Energies= -591.721145 Sum of electronic and thermal Energies= -591.711426 Sum of electronic and thermal Enthalpies= -591.710482 Sum of electronic and thermal Free Energies= -591.756523 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 113.721 38.299 96.901 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.387 Rotational 0.889 2.981 29.525 Vibrational 111.943 32.337 25.988 Vibration 1 0.600 1.961 3.809 Vibration 2 0.601 1.959 3.760 Vibration 3 0.601 1.958 3.725 Vibration 4 0.609 1.932 3.090 Vibration 5 0.668 1.748 1.670 Vibration 6 0.674 1.729 1.600 Vibration 7 0.781 1.432 0.900 Vibration 8 0.783 1.425 0.889 Vibration 9 0.817 1.340 0.767 Vibration 10 0.859 1.243 0.650 Vibration 11 0.925 1.098 0.506 Vibration 12 0.935 1.078 0.488 Vibration 13 0.957 1.035 0.452 Q Log10(Q) Ln(Q) Total Bot 0.242684D-62 -62.614958 -144.176269 Total V=0 0.187360D+17 16.272678 37.469225 Vib (Bot) 0.421348D-76 -76.375359 -175.860764 Vib (Bot) 1 0.246721D+01 0.392207 0.903090 Vib (Bot) 2 0.240585D+01 0.381268 0.877902 Vib (Bot) 3 0.236265D+01 0.373399 0.859783 Vib (Bot) 4 0.169328D+01 0.228728 0.526666 Vib (Bot) 5 0.751179D+00 -0.124257 -0.286112 Vib (Bot) 6 0.717474D+00 -0.144194 -0.332019 Vib (Bot) 7 0.421155D+00 -0.375558 -0.864755 Vib (Bot) 8 0.416890D+00 -0.379979 -0.874933 Vib (Bot) 9 0.370263D+00 -0.431490 -0.993542 Vib (Bot) 10 0.325684D+00 -0.487204 -1.121829 Vib (Bot) 11 0.270564D+00 -0.567730 -1.307246 Vib (Bot) 12 0.263821D+00 -0.578691 -1.332486 Vib (Bot) 13 0.249756D+00 -0.602484 -1.387270 Vib (V=0) 0.325294D+03 2.512276 5.784730 Vib (V=0) 1 0.301737D+01 0.479628 1.104385 Vib (V=0) 2 0.295726D+01 0.470889 1.084262 Vib (V=0) 3 0.291498D+01 0.464635 1.069862 Vib (V=0) 4 0.226556D+01 0.355175 0.817820 Vib (V=0) 5 0.140237D+01 0.146862 0.338163 Vib (V=0) 6 0.137451D+01 0.138148 0.318098 Vib (V=0) 7 0.115374D+01 0.062107 0.143006 Vib (V=0) 8 0.115100D+01 0.061074 0.140629 Vib (V=0) 9 0.112217D+01 0.050058 0.115264 Vib (V=0) 10 0.109672D+01 0.040094 0.092320 Vib (V=0) 11 0.106851D+01 0.028779 0.066266 Vib (V=0) 12 0.106533D+01 0.027485 0.063287 Vib (V=0) 13 0.105891D+01 0.024858 0.057238 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.910430D+08 7.959247 18.326843 Rotational 0.632637D+06 5.801154 13.357652 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000115389 0.000000000 -0.000037648 2 6 -0.000266569 -0.000000000 -0.000152444 3 7 0.000247498 0.000000000 0.000141538 4 6 -0.000047716 -0.000129188 -0.000027288 5 8 0.000010793 0.000068827 0.000006172 6 6 0.000003009 0.000059434 0.000001721 7 6 0.000003009 -0.000059434 0.000001721 8 6 -0.000047716 0.000129188 -0.000027288 9 8 0.000010793 -0.000068827 0.000006172 10 1 -0.000004146 -0.000006038 -0.000009735 11 1 -0.000010493 -0.000006038 0.000001363 12 1 -0.000004146 0.000006038 -0.000009735 13 1 -0.000010493 0.000006038 0.000001363 14 6 0.000002515 0.000000000 0.000029799 15 6 0.000007358 0.000000000 0.000004208 16 6 0.000026959 -0.000000000 -0.000012943 17 6 0.000026067 0.000000000 0.000118544 18 1 0.000003878 -0.000000000 -0.000037989 19 1 -0.000003468 -0.000000000 -0.000021799 20 1 -0.000011199 -0.000000000 -0.000006404 21 1 -0.000020547 0.000000000 0.000008065 22 1 -0.000030775 0.000000000 0.000022607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266569 RMS 0.000063706 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000173246 RMS 0.000025748 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00207 0.00065 0.00496 0.00989 0.01666 Eigenvalues --- 0.01684 0.01783 0.01976 0.02083 0.02250 Eigenvalues --- 0.02470 0.02672 0.02889 0.02889 0.03015 Eigenvalues --- 0.03487 0.04024 0.04459 0.04715 0.06741 Eigenvalues --- 0.07000 0.09015 0.09133 0.10874 0.11300 Eigenvalues --- 0.11575 0.12382 0.12598 0.15072 0.18201 Eigenvalues --- 0.18366 0.18634 0.19629 0.20838 0.20972 Eigenvalues --- 0.21560 0.22178 0.24632 0.25985 0.28061 Eigenvalues --- 0.29820 0.32375 0.33278 0.33557 0.33800 Eigenvalues --- 0.34252 0.34315 0.35466 0.35469 0.35809 Eigenvalues --- 0.35841 0.35904 0.36606 0.41166 0.42529 Eigenvalues --- 0.46325 0.46459 0.51089 0.84890 0.86393 Eigenvalue 1 is -2.07D-03 should be greater than 0.000000 Eigenvector: D11 D12 D9 D10 D5 1 0.49976 0.49976 0.49976 0.49976 0.01036 D54 D3 D14 D4 D16 1 0.01036 0.00680 0.00680 0.00680 0.00680 Angle between quadratic step and forces= 24.07 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011713 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62543 -0.00001 0.00000 -0.00007 -0.00007 2.62536 R2 2.62632 -0.00000 0.00000 0.00002 0.00002 2.62634 R3 2.04635 -0.00004 0.00000 -0.00013 -0.00013 2.04621 R4 2.70953 0.00017 0.00000 0.00068 0.00068 2.71021 R5 2.62543 -0.00001 0.00000 -0.00007 -0.00007 2.62536 R6 2.64963 -0.00006 0.00000 -0.00028 -0.00028 2.64935 R7 2.64963 -0.00006 0.00000 -0.00028 -0.00028 2.64935 R8 2.27494 0.00006 0.00000 0.00010 0.00010 2.27504 R9 2.87583 -0.00002 0.00000 -0.00002 -0.00002 2.87581 R10 2.89453 0.00004 0.00000 0.00021 0.00021 2.89475 R11 2.06136 0.00000 0.00000 0.00000 0.00000 2.06137 R12 2.06136 0.00000 0.00000 0.00000 0.00000 2.06137 R13 2.87583 -0.00002 0.00000 -0.00002 -0.00002 2.87581 R14 2.06136 0.00000 0.00000 0.00000 0.00000 2.06137 R15 2.06136 0.00000 0.00000 0.00000 0.00000 2.06137 R16 2.27494 0.00006 0.00000 0.00010 0.00010 2.27504 R17 2.62870 -0.00001 0.00000 -0.00002 -0.00002 2.62868 R18 2.04678 -0.00001 0.00000 -0.00002 -0.00002 2.04677 R19 2.62870 -0.00001 0.00000 -0.00002 -0.00002 2.62868 R20 2.04710 0.00001 0.00000 0.00003 0.00003 2.04714 R21 2.62632 -0.00000 0.00000 0.00002 0.00002 2.62634 R22 2.04678 -0.00001 0.00000 -0.00002 -0.00002 2.04677 R23 2.04635 -0.00004 0.00000 -0.00013 -0.00013 2.04621 A1 2.08716 -0.00005 0.00000 -0.00033 -0.00033 2.08683 A2 2.08908 0.00002 0.00000 0.00011 0.00011 2.08919 A3 2.10695 0.00003 0.00000 0.00023 0.00023 2.10717 A4 2.08883 -0.00004 0.00000 -0.00025 -0.00025 2.08858 A5 2.10554 0.00007 0.00000 0.00050 0.00050 2.10603 A6 2.08883 -0.00004 0.00000 -0.00025 -0.00025 2.08858 A7 2.15228 -0.00001 0.00000 -0.00005 -0.00005 2.15223 A8 2.15228 -0.00001 0.00000 -0.00005 -0.00005 2.15223 A9 1.97863 0.00003 0.00000 0.00009 0.00009 1.97873 A10 2.18073 0.00004 0.00000 0.00018 0.00018 2.18091 A11 1.88234 0.00000 0.00000 0.00005 0.00005 1.88239 A12 2.22012 -0.00004 0.00000 -0.00023 -0.00023 2.21988 A13 1.84073 -0.00002 0.00000 -0.00010 -0.00010 1.84063 A14 1.89300 -0.00000 0.00000 -0.00007 -0.00007 1.89293 A15 1.89300 -0.00000 0.00000 -0.00007 -0.00007 1.89293 A16 1.98275 0.00001 0.00000 0.00006 0.00006 1.98281 A17 1.98275 0.00001 0.00000 0.00006 0.00006 1.98281 A18 1.86849 -0.00000 0.00000 0.00011 0.00011 1.86859 A19 1.84073 -0.00002 0.00000 -0.00010 -0.00010 1.84063 A20 1.98275 0.00001 0.00000 0.00006 0.00006 1.98281 A21 1.98275 0.00001 0.00000 0.00006 0.00006 1.98281 A22 1.89300 -0.00000 0.00000 -0.00007 -0.00007 1.89293 A23 1.89300 -0.00000 0.00000 -0.00007 -0.00007 1.89293 A24 1.86849 -0.00000 0.00000 0.00011 0.00011 1.86859 A25 1.88234 0.00000 0.00000 0.00005 0.00005 1.88239 A26 2.18073 0.00004 0.00000 0.00018 0.00018 2.18091 A27 2.22012 -0.00004 0.00000 -0.00023 -0.00023 2.21988 A28 2.09600 0.00001 0.00000 0.00004 0.00004 2.09605 A29 2.08936 0.00002 0.00000 0.00018 0.00018 2.08954 A30 2.09782 -0.00003 0.00000 -0.00022 -0.00022 2.09760 A31 2.09451 0.00001 0.00000 0.00009 0.00009 2.09459 A32 2.09434 -0.00001 0.00000 -0.00004 -0.00004 2.09430 A33 2.09434 -0.00001 0.00000 -0.00004 -0.00004 2.09430 A34 2.09600 0.00001 0.00000 0.00004 0.00004 2.09605 A35 2.09782 -0.00003 0.00000 -0.00022 -0.00022 2.09760 A36 2.08936 0.00002 0.00000 0.00018 0.00018 2.08954 A37 2.08716 -0.00005 0.00000 -0.00033 -0.00033 2.08683 A38 2.08908 0.00002 0.00000 0.00011 0.00011 2.08919 A39 2.10695 0.00003 0.00000 0.00023 0.00023 2.10717 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.57080 0.00000 0.00000 -0.00000 -0.00000 1.57080 D10 -1.57080 -0.00000 0.00000 -0.00000 0.00000 -1.57080 D11 -1.57080 0.00000 0.00000 -0.00000 -0.00000 -1.57080 D12 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D22 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D26 2.12981 0.00000 0.00000 -0.00003 -0.00003 2.12979 D27 -2.12981 -0.00000 0.00000 0.00003 0.00003 -2.12979 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 -1.01178 0.00000 0.00000 -0.00003 -0.00003 -1.01180 D30 1.01178 -0.00000 0.00000 0.00003 0.00003 1.01180 D31 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 2.07083 -0.00001 0.00000 -0.00012 -0.00012 2.07071 D33 -2.07083 0.00001 0.00000 0.00012 0.00012 -2.07071 D34 -2.07083 0.00001 0.00000 0.00012 0.00012 -2.07071 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 2.14153 0.00001 0.00000 0.00023 0.00023 2.14176 D37 2.07083 -0.00001 0.00000 -0.00012 -0.00012 2.07071 D38 -2.14153 -0.00001 0.00000 -0.00023 -0.00023 -2.14176 D39 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D40 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D41 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D42 -2.12981 -0.00000 0.00000 0.00003 0.00003 -2.12979 D43 1.01178 -0.00000 0.00000 0.00003 0.00003 1.01180 D44 2.12981 0.00000 0.00000 -0.00003 -0.00003 2.12979 D45 -1.01178 0.00000 0.00000 -0.00003 -0.00003 -1.01180 D46 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D47 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D48 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D49 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D50 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D51 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D52 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D53 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D54 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D55 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D56 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D57 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000117 0.001200 YES Predicted change in Energy=-1.837926D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3893 -DE/DX = 0.0 ! ! R2 R(1,14) 1.3898 -DE/DX = 0.0 ! ! R3 R(1,22) 1.0829 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4338 -DE/DX = 0.0002 ! ! R5 R(2,17) 1.3893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4021 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.4021 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.2038 -DE/DX = 0.0001 ! ! R9 R(4,6) 1.5218 -DE/DX = 0.0 ! ! R10 R(6,7) 1.5317 -DE/DX = 0.0 ! ! R11 R(6,12) 1.0908 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0908 -DE/DX = 0.0 ! ! R13 R(7,8) 1.5218 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0908 -DE/DX = 0.0 ! ! R15 R(7,11) 1.0908 -DE/DX = 0.0 ! ! R16 R(8,9) 1.2038 -DE/DX = 0.0001 ! ! R17 R(14,15) 1.391 -DE/DX = 0.0 ! ! R18 R(14,21) 1.0831 -DE/DX = 0.0 ! ! R19 R(15,16) 1.391 -DE/DX = 0.0 ! ! R20 R(15,20) 1.0833 -DE/DX = 0.0 ! ! R21 R(16,17) 1.3898 -DE/DX = 0.0 ! ! R22 R(16,19) 1.0831 -DE/DX = 0.0 ! ! R23 R(17,18) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,14) 119.5855 -DE/DX = -0.0001 ! ! A2 A(2,1,22) 119.6955 -DE/DX = 0.0 ! ! A3 A(14,1,22) 120.7191 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6809 -DE/DX = 0.0 ! ! A5 A(1,2,17) 120.6383 -DE/DX = 0.0001 ! ! A6 A(3,2,17) 119.6809 -DE/DX = 0.0 ! ! A7 A(2,3,4) 123.3164 -DE/DX = 0.0 ! ! A8 A(2,3,8) 123.3164 -DE/DX = 0.0 ! ! A9 A(4,3,8) 113.3673 -DE/DX = 0.0 ! ! A10 A(3,4,5) 124.9464 -DE/DX = 0.0 ! ! A11 A(3,4,6) 107.8502 -DE/DX = 0.0 ! ! A12 A(5,4,6) 127.2033 -DE/DX = 0.0 ! ! A13 A(4,6,7) 105.4661 -DE/DX = 0.0 ! ! A14 A(4,6,12) 108.4609 -DE/DX = 0.0 ! ! A15 A(4,6,13) 108.4609 -DE/DX = 0.0 ! ! A16 A(7,6,12) 113.6033 -DE/DX = 0.0 ! ! A17 A(7,6,13) 113.6033 -DE/DX = 0.0 ! ! A18 A(12,6,13) 107.0565 -DE/DX = 0.0 ! ! A19 A(6,7,8) 105.4661 -DE/DX = 0.0 ! ! A20 A(6,7,10) 113.6033 -DE/DX = 0.0 ! ! A21 A(6,7,11) 113.6033 -DE/DX = 0.0 ! ! A22 A(8,7,10) 108.4609 -DE/DX = 0.0 ! ! A23 A(8,7,11) 108.4609 -DE/DX = 0.0 ! ! A24 A(10,7,11) 107.0565 -DE/DX = 0.0 ! ! A25 A(3,8,7) 107.8502 -DE/DX = 0.0 ! ! A26 A(3,8,9) 124.9464 -DE/DX = 0.0 ! ! A27 A(7,8,9) 127.2033 -DE/DX = 0.0 ! ! A28 A(1,14,15) 120.0922 -DE/DX = 0.0 ! ! A29 A(1,14,21) 119.7116 -DE/DX = 0.0 ! ! A30 A(15,14,21) 120.1961 -DE/DX = 0.0 ! ! A31 A(14,15,16) 120.0064 -DE/DX = 0.0 ! ! A32 A(14,15,20) 119.9968 -DE/DX = 0.0 ! ! A33 A(16,15,20) 119.9968 -DE/DX = 0.0 ! ! A34 A(15,16,17) 120.0922 -DE/DX = 0.0 ! ! A35 A(15,16,19) 120.1961 -DE/DX = 0.0 ! ! A36 A(17,16,19) 119.7116 -DE/DX = 0.0 ! ! A37 A(2,17,16) 119.5855 -DE/DX = -0.0001 ! ! A38 A(2,17,18) 119.6955 -DE/DX = 0.0 ! ! A39 A(16,17,18) 120.7191 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(14,1,2,17) 0.0 -DE/DX = 0.0 ! ! D3 D(22,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(22,1,2,17) 180.0 -DE/DX = 0.0 ! ! D5 D(2,1,14,15) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,14,21) 180.0 -DE/DX = 0.0 ! ! D7 D(22,1,14,15) 180.0 -DE/DX = 0.0 ! ! D8 D(22,1,14,21) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 90.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,8) -90.0 -DE/DX = 0.0 ! ! D11 D(17,2,3,4) -90.0 -DE/DX = 0.0 ! ! D12 D(17,2,3,8) 90.0 -DE/DX = 0.0 ! ! D13 D(1,2,17,16) 0.0 -DE/DX = 0.0 ! ! D14 D(1,2,17,18) 180.0 -DE/DX = 0.0 ! ! D15 D(3,2,17,16) 180.0 -DE/DX = 0.0 ! ! D16 D(3,2,17,18) 0.0 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 180.0 -DE/DX = 0.0 ! ! D19 D(8,3,4,5) 180.0 -DE/DX = 0.0 ! ! D20 D(8,3,4,6) 0.0 -DE/DX = 0.0 ! ! D21 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D22 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D23 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D25 D(3,4,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(3,4,6,12) 122.0293 -DE/DX = 0.0 ! ! D27 D(3,4,6,13) -122.0293 -DE/DX = 0.0 ! ! D28 D(5,4,6,7) 180.0 -DE/DX = 0.0 ! ! D29 D(5,4,6,12) -57.9707 -DE/DX = 0.0 ! ! D30 D(5,4,6,13) 57.9707 -DE/DX = 0.0 ! ! D31 D(4,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(4,6,7,10) 118.6497 -DE/DX = 0.0 ! ! D33 D(4,6,7,11) -118.6497 -DE/DX = 0.0 ! ! D34 D(12,6,7,8) -118.6497 -DE/DX = 0.0 ! ! D35 D(12,6,7,10) 0.0 -DE/DX = 0.0 ! ! D36 D(12,6,7,11) 122.7006 -DE/DX = 0.0 ! ! D37 D(13,6,7,8) 118.6497 -DE/DX = 0.0 ! ! D38 D(13,6,7,10) -122.7006 -DE/DX = 0.0 ! ! D39 D(13,6,7,11) 0.0 -DE/DX = 0.0 ! ! D40 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D42 D(10,7,8,3) -122.0293 -DE/DX = 0.0 ! ! D43 D(10,7,8,9) 57.9707 -DE/DX = 0.0 ! ! D44 D(11,7,8,3) 122.0293 -DE/DX = 0.0 ! ! D45 D(11,7,8,9) -57.9707 -DE/DX = 0.0 ! ! D46 D(1,14,15,16) 0.0 -DE/DX = 0.0 ! ! D47 D(1,14,15,20) 180.0 -DE/DX = 0.0 ! ! D48 D(21,14,15,16) 180.0 -DE/DX = 0.0 ! ! D49 D(21,14,15,20) 0.0 -DE/DX = 0.0 ! ! D50 D(14,15,16,17) 0.0 -DE/DX = 0.0 ! ! D51 D(14,15,16,19) 180.0 -DE/DX = 0.0 ! ! D52 D(20,15,16,17) 180.0 -DE/DX = 0.0 ! ! D53 D(20,15,16,19) 0.0 -DE/DX = 0.0 ! ! D54 D(15,16,17,2) 0.0 -DE/DX = 0.0 ! ! D55 D(15,16,17,18) 180.0 -DE/DX = 0.0 ! ! D56 D(19,16,17,2) 180.0 -DE/DX = 0.0 ! ! D57 D(19,16,17,18) 0.0 -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 0.451702D+00 0.114811D+01 0.382969D+01 x 0.392112D+00 0.996648D+00 0.332446D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.224239D+00 0.569958D+00 0.190117D+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 0.125118D+03 0.185406D+02 0.206292D+02 aniso 0.500943D+02 0.742320D+01 0.825943D+01 xx 0.146309D+03 0.216807D+02 0.241231D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.107838D+03 0.159799D+02 0.177800D+02 zx 0.213308D+02 0.316090D+01 0.351697D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.121208D+03 0.179611D+02 0.199844D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00247637 -0.00000000 0.00601384 6 -2.28344487 -0.00000000 1.30604559 7 -2.28344487 -0.00000000 4.01557265 6 -2.28344487 2.21416263 5.47091081 8 -2.28344487 4.32733511 4.62838760 6 -2.28344487 1.44726735 8.24260477 6 -2.28344487 -1.44726736 8.24260477 6 -2.28344487 -2.21416263 5.47091081 8 -2.28344487 -4.32733511 4.62838760 1 -0.62580071 -2.27264009 9.14824787 1 -3.94108902 -2.27264009 9.14824787 1 -0.62580071 2.27264008 9.14824787 1 -3.94108902 2.27264008 9.14824787 6 -0.00684975 -0.00000000 -2.62030726 6 -2.28344487 -0.00000000 -3.93453085 6 -4.56003999 -0.00000000 -2.62030726 6 -4.56441336 -0.00000000 0.00601384 1 -6.32535862 -0.00000000 1.04841653 1 -6.33604079 -0.00000000 -3.63772303 1 -2.28344487 -0.00000000 -5.98163573 1 1.76915105 -0.00000000 -3.63772303 1 1.75846888 -0.00000000 1.04841653 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.451702D+00 0.114811D+01 0.382969D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.451702D+00 0.114811D+01 0.382969D+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 0.125118D+03 0.185406D+02 0.206292D+02 aniso 0.500943D+02 0.742320D+01 0.825943D+01 xx 0.109009D+03 0.161535D+02 0.179732D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.107838D+03 0.159799D+02 0.177800D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.158507D+03 0.234884D+02 0.261343D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H9N1O2\BESSELMAN\10- Mar-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C10H9O2N N-Phenylsuccinimide C2v twisted 90\\0,1\C,0. 0021120129,-0.0000000011,0.0027173983\C,0.0000926482,-0.0000000005,1.3 920353827\N,1.2447578413,0.0000000001,2.1038276761\C,1.913291022,1.171 6844059,2.4861447588\O,1.5262643259,2.2899271246,2.2648140576\C,3.1865 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02261\\\@ The archive entry for this job was punched. A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 52 minutes 38.8 seconds. Elapsed time: 0 days 0 hours 52 minutes 50.5 seconds. File lengths (MBytes): RWF= 210 Int= 0 D2E= 0 Chk= 14 Scr= 1 Normal termination of Gaussian 16 at Sun Mar 10 09:51:52 2024.