Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385284/Gau-480656.inp" -scrdir="/scratch/webmo-1704971/385284/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 480657. 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 26-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 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; --------------------------- C9H11ON 2-methylacetanilide --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 N 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 C 4 B8 5 A7 6 D6 0 C 9 B9 4 A8 5 D7 0 H 10 B10 9 A9 4 D8 0 H 10 B11 9 A10 4 D9 0 H 10 B12 9 A11 4 D10 0 H 8 B13 7 A12 6 D11 0 H 7 B14 6 A13 5 D12 0 H 6 B15 7 A14 8 D13 0 H 5 B16 6 A15 7 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 O 2 B20 1 A19 18 D18 0 H 3 B21 4 A20 5 D19 0 Variables: B1 1.5193 B2 1.37613 B3 1.41278 B4 1.39771 B5 1.38966 B6 1.38801 B7 1.39036 B8 1.4103 B9 1.50886 B10 1.08974 B11 1.09589 B12 1.09589 B13 1.08451 B14 1.08311 B15 1.08349 B16 1.07799 B17 1.09099 B18 1.09099 B19 1.09125 B20 1.21697 B21 1.00605 A1 114.51485 A2 129.70071 A3 122.37241 A4 119.88784 A5 120.6434 A6 119.19521 A7 120.18768 A8 121.51892 A9 110.50195 A10 112.17823 A11 112.17823 A12 119.64248 A13 120.65884 A14 120.2758 A15 120.94662 A16 108.46633 A17 108.46633 A18 114.22406 A19 121.13589 A20 115.14028 D1 180. D2 0. D3 180. D4 0. D5 0. D6 0. D7 180. D8 180. D9 -60.63023 D10 60.63023 D11 180. D12 180. D13 180. D14 180. D15 121.77749 D16 -121.77749 D17 0. D18 -58.22251 D19 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5193 estimate D2E/DX2 ! ! R2 R(1,18) 1.091 estimate D2E/DX2 ! ! R3 R(1,19) 1.091 estimate D2E/DX2 ! ! R4 R(1,20) 1.0913 estimate D2E/DX2 ! ! R5 R(2,3) 1.3761 estimate D2E/DX2 ! ! R6 R(2,21) 1.217 estimate D2E/DX2 ! ! R7 R(3,4) 1.4128 estimate D2E/DX2 ! ! R8 R(3,22) 1.006 estimate D2E/DX2 ! ! R9 R(4,5) 1.3977 estimate D2E/DX2 ! ! R10 R(4,9) 1.4103 estimate D2E/DX2 ! ! R11 R(5,6) 1.3897 estimate D2E/DX2 ! ! R12 R(5,17) 1.078 estimate D2E/DX2 ! ! R13 R(6,7) 1.388 estimate D2E/DX2 ! ! R14 R(6,16) 1.0835 estimate D2E/DX2 ! ! R15 R(7,8) 1.3904 estimate D2E/DX2 ! ! R16 R(7,15) 1.0831 estimate D2E/DX2 ! ! R17 R(8,9) 1.392 estimate D2E/DX2 ! ! R18 R(8,14) 1.0845 estimate D2E/DX2 ! ! R19 R(9,10) 1.5089 estimate D2E/DX2 ! ! R20 R(10,11) 1.0897 estimate D2E/DX2 ! ! R21 R(10,12) 1.0959 estimate D2E/DX2 ! ! R22 R(10,13) 1.0959 estimate D2E/DX2 ! ! A1 A(2,1,18) 108.4663 estimate D2E/DX2 ! ! A2 A(2,1,19) 108.4663 estimate D2E/DX2 ! ! A3 A(2,1,20) 114.2241 estimate D2E/DX2 ! ! A4 A(18,1,19) 107.4774 estimate D2E/DX2 ! ! A5 A(18,1,20) 108.9995 estimate D2E/DX2 ! ! A6 A(19,1,20) 108.9995 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.5148 estimate D2E/DX2 ! ! A8 A(1,2,21) 121.1359 estimate D2E/DX2 ! ! A9 A(3,2,21) 124.3493 estimate D2E/DX2 ! ! A10 A(2,3,4) 129.7007 estimate D2E/DX2 ! ! A11 A(2,3,22) 115.159 estimate D2E/DX2 ! ! A12 A(4,3,22) 115.1403 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.3724 estimate D2E/DX2 ! ! A14 A(3,4,9) 117.4399 estimate D2E/DX2 ! ! A15 A(5,4,9) 120.1877 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.8878 estimate D2E/DX2 ! ! A17 A(4,5,17) 119.1655 estimate D2E/DX2 ! ! A18 A(6,5,17) 120.9466 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.6434 estimate D2E/DX2 ! ! A20 A(5,6,16) 119.0808 estimate D2E/DX2 ! ! A21 A(7,6,16) 120.2758 estimate D2E/DX2 ! ! A22 A(6,7,8) 119.1952 estimate D2E/DX2 ! ! A23 A(6,7,15) 120.6588 estimate D2E/DX2 ! ! A24 A(8,7,15) 120.146 estimate D2E/DX2 ! ! A25 A(7,8,9) 121.7172 estimate D2E/DX2 ! ! A26 A(7,8,14) 119.6425 estimate D2E/DX2 ! ! A27 A(9,8,14) 118.6403 estimate D2E/DX2 ! ! A28 A(4,9,8) 118.3687 estimate D2E/DX2 ! ! A29 A(4,9,10) 121.5189 estimate D2E/DX2 ! ! A30 A(8,9,10) 120.1124 estimate D2E/DX2 ! ! A31 A(9,10,11) 110.5019 estimate D2E/DX2 ! ! A32 A(9,10,12) 112.1782 estimate D2E/DX2 ! ! A33 A(9,10,13) 112.1782 estimate D2E/DX2 ! ! A34 A(11,10,12) 107.0485 estimate D2E/DX2 ! ! A35 A(11,10,13) 107.0485 estimate D2E/DX2 ! ! A36 A(12,10,13) 107.6069 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 121.7775 estimate D2E/DX2 ! ! D2 D(18,1,2,21) -58.2225 estimate D2E/DX2 ! ! D3 D(19,1,2,3) -121.7775 estimate D2E/DX2 ! ! D4 D(19,1,2,21) 58.2225 estimate D2E/DX2 ! ! D5 D(20,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(20,1,2,21) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,22) 0.0 estimate D2E/DX2 ! ! D9 D(21,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(21,2,3,22) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D12 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D13 D(22,3,4,5) 180.0 estimate D2E/DX2 ! ! D14 D(22,3,4,9) 0.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,17) 0.0 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(9,4,5,17) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D20 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D21 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D22 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,16) 180.0 estimate D2E/DX2 ! ! D25 D(17,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(17,5,6,16) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,15) 180.0 estimate D2E/DX2 ! ! D29 D(16,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(16,6,7,15) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,14) 180.0 estimate D2E/DX2 ! ! D33 D(15,7,8,9) 180.0 estimate D2E/DX2 ! ! D34 D(15,7,8,14) 0.0 estimate D2E/DX2 ! ! D35 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D36 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D37 D(14,8,9,4) 180.0 estimate D2E/DX2 ! ! D38 D(14,8,9,10) 0.0 estimate D2E/DX2 ! ! D39 D(4,9,10,11) 180.0 estimate D2E/DX2 ! ! D40 D(4,9,10,12) -60.6302 estimate D2E/DX2 ! ! D41 D(4,9,10,13) 60.6302 estimate D2E/DX2 ! ! D42 D(8,9,10,11) 0.0 estimate D2E/DX2 ! ! D43 D(8,9,10,12) 119.3698 estimate D2E/DX2 ! ! D44 D(8,9,10,13) -119.3698 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= 112 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 1.519300 3 7 0 1.252079 0.000000 2.090298 4 6 0 1.622159 0.000000 3.453747 5 6 0 0.678926 0.000000 4.485209 6 6 0 1.100746 0.000000 5.809304 7 6 0 2.453332 0.000000 6.120900 8 6 0 3.386694 0.000000 5.090396 9 6 0 3.000327 0.000000 3.753078 10 6 0 4.044161 0.000000 2.663550 11 1 0 5.045244 0.000000 3.094084 12 1 0 3.970962 -0.884375 2.020520 13 1 0 3.970962 0.884375 2.020520 14 1 0 4.445395 0.000000 5.325603 15 1 0 2.782380 0.000000 7.152821 16 1 0 0.358375 0.000000 6.598502 17 1 0 -0.370250 0.000000 4.237654 18 1 0 -0.544958 -0.879699 -0.345570 19 1 0 -0.544958 0.879699 -0.345570 20 1 0 0.995165 0.000000 -0.447747 21 8 0 -1.041661 0.000000 2.148561 22 1 0 2.019062 0.000000 1.439247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519300 0.000000 3 N 2.436606 1.376132 0.000000 4 C 3.815726 2.524576 1.412782 0.000000 5 C 4.536302 3.042623 2.462540 1.397713 0.000000 6 C 5.912669 4.428969 3.722084 2.412575 1.389662 7 C 6.594260 5.214745 4.205802 2.793664 2.413297 8 C 6.114068 4.921628 3.682006 2.406700 2.774573 9 C 4.804951 3.740551 2.412718 1.410300 2.434115 10 C 4.842492 4.202921 2.850322 2.547646 3.826649 11 H 5.918432 5.285303 3.923734 3.441928 4.582571 12 H 4.542374 4.099010 2.859950 2.890179 4.206461 13 H 4.542374 4.099010 2.859950 2.890179 4.206461 14 H 6.937116 5.852305 4.545819 3.387404 3.859087 15 H 7.674926 6.283167 5.288758 3.876759 3.397156 16 H 6.608227 5.091829 4.595934 3.389194 2.137466 17 H 4.253798 2.743453 2.691300 2.141076 1.077986 18 H 1.090994 2.132742 3.152247 4.461510 5.060453 19 H 1.090994 2.132742 3.152247 4.461510 5.060453 20 H 1.091252 2.204456 2.551015 3.951554 4.943082 21 O 2.387754 1.216974 2.294480 2.966386 2.901783 22 H 2.479525 2.020649 1.006047 2.053227 3.327739 6 7 8 9 10 6 C 0.000000 7 C 1.388013 0.000000 8 C 2.396328 1.390361 0.000000 9 C 2.799369 2.430182 1.392012 0.000000 10 C 4.308069 3.805786 2.514328 1.508861 0.000000 11 H 4.788682 3.984925 2.595390 2.148478 1.089738 12 H 4.834784 4.460767 3.247711 2.173939 1.095885 13 H 4.834784 4.460767 3.247711 2.173939 1.095885 14 H 3.379444 2.144951 1.084514 2.135663 2.692121 15 H 2.152424 1.083112 2.149138 3.406722 4.663223 16 H 1.083489 2.148709 3.383061 3.882827 5.391555 17 H 2.152652 3.393999 3.852505 3.405231 4.686665 18 H 6.431538 7.181842 6.766201 5.490157 5.557758 19 H 6.431538 7.181842 6.766201 5.490157 5.557758 20 H 6.257941 6.728550 6.032449 4.654848 4.356207 21 O 4.241574 5.290979 5.316458 4.348809 5.111829 22 H 4.465501 4.701752 3.898885 2.513304 2.366419 11 12 13 14 15 11 H 0.000000 12 H 1.757481 0.000000 13 H 1.757481 1.768750 0.000000 14 H 2.310734 3.454096 3.454096 0.000000 15 H 4.646924 5.341850 5.341850 2.470698 0.000000 16 H 5.852152 5.898375 5.898375 4.280655 2.486578 17 H 5.534919 4.954183 4.954183 4.937010 4.293864 18 H 6.622345 5.098229 5.394801 7.605241 8.250509 19 H 6.622345 5.394801 5.098229 7.605241 8.250509 20 H 5.380308 3.966085 3.966085 6.725746 7.807866 21 O 6.159905 5.091651 5.091651 6.340456 6.298088 22 H 3.449096 2.220340 2.220340 4.581578 5.764337 16 17 18 19 20 16 H 0.000000 17 H 2.470727 0.000000 18 H 7.057620 4.670154 0.000000 19 H 7.057620 4.670154 1.759398 0.000000 20 H 7.074965 4.880302 1.776595 1.776595 0.000000 21 O 4.664984 2.194335 2.690961 2.690961 3.299920 22 H 5.419944 3.679660 3.245557 3.245557 2.146884 21 22 21 O 0.000000 22 H 3.141839 0.000000 Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331225 -3.564911 -0.000000 2 6 0 -0.431601 -2.250997 -0.000000 3 7 0 0.364524 -1.128533 0.000000 4 6 0 0.000000 0.236412 0.000000 5 6 0 -1.333609 0.654848 -0.000000 6 6 0 -1.633628 2.011737 -0.000000 7 6 0 -0.620341 2.960331 -0.000000 8 6 0 0.704251 2.537767 0.000000 9 6 0 1.041569 1.187243 0.000000 10 6 0 2.491334 0.769101 0.000000 11 1 0 3.140919 1.644068 0.000000 12 1 0 2.750890 0.176247 0.884375 13 1 0 2.750890 0.176247 -0.884375 14 1 0 1.501737 3.272741 0.000000 15 1 0 -0.853893 4.017963 -0.000000 16 1 0 -2.671891 2.321510 -0.000000 17 1 0 -2.116658 -0.086022 -0.000000 18 1 0 0.033444 -4.137383 0.879699 19 1 0 0.033444 -4.137383 -0.879699 20 1 0 1.416668 -3.452467 0.000000 21 8 0 -1.648391 -2.229811 -0.000000 22 1 0 1.354709 -1.306477 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0684999 0.7648966 0.5623043 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 278 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 256 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9557513717 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 363 RedAO= T EigKep= 1.01D-06 NBF= 256 107 NBsUse= 362 1.00D-06 EigRej= 8.18D-07 NBFU= 255 107 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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) = -479.729255591 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09713 -14.36192 -10.28570 -10.22370 -10.19015 Alpha occ. eigenvalues -- -10.18555 -10.18429 -10.17556 -10.17213 -10.17029 Alpha occ. eigenvalues -- -10.16764 -1.05138 -0.95364 -0.85931 -0.78524 Alpha occ. eigenvalues -- -0.76911 -0.73155 -0.69984 -0.64280 -0.60420 Alpha occ. eigenvalues -- -0.57619 -0.54359 -0.49486 -0.48684 -0.46546 Alpha occ. eigenvalues -- -0.46170 -0.44156 -0.43893 -0.42166 -0.41673 Alpha occ. eigenvalues -- -0.41247 -0.40555 -0.39737 -0.36155 -0.36130 Alpha occ. eigenvalues -- -0.35146 -0.31610 -0.26487 -0.25449 -0.22920 Alpha virt. eigenvalues -- -0.02684 -0.01460 -0.01442 0.00793 0.01686 Alpha virt. eigenvalues -- 0.02655 0.03080 0.03843 0.03847 0.04199 Alpha virt. eigenvalues -- 0.05458 0.05609 0.05881 0.07085 0.07204 Alpha virt. eigenvalues -- 0.08123 0.09084 0.09454 0.09695 0.10721 Alpha virt. eigenvalues -- 0.10932 0.12245 0.12515 0.13825 0.13848 Alpha virt. eigenvalues -- 0.14458 0.15117 0.15284 0.15378 0.16281 Alpha virt. eigenvalues -- 0.16985 0.17829 0.17948 0.18561 0.19108 Alpha virt. eigenvalues -- 0.19677 0.19725 0.20569 0.20572 0.20880 Alpha virt. eigenvalues -- 0.21745 0.22219 0.22974 0.23303 0.24124 Alpha virt. eigenvalues -- 0.24751 0.24821 0.25273 0.25873 0.26368 Alpha virt. eigenvalues -- 0.26956 0.28457 0.28683 0.29841 0.30111 Alpha virt. eigenvalues -- 0.30485 0.31140 0.32452 0.32892 0.33817 Alpha virt. eigenvalues -- 0.34836 0.36264 0.37435 0.38469 0.40262 Alpha virt. eigenvalues -- 0.41004 0.42863 0.44252 0.46041 0.46858 Alpha virt. eigenvalues -- 0.47789 0.49150 0.49328 0.51139 0.52216 Alpha virt. eigenvalues -- 0.52286 0.52691 0.53398 0.53747 0.53912 Alpha virt. eigenvalues -- 0.54195 0.55037 0.56863 0.57928 0.58874 Alpha virt. eigenvalues -- 0.58903 0.61059 0.61351 0.62387 0.62495 Alpha virt. eigenvalues -- 0.62877 0.64275 0.64891 0.65179 0.66190 Alpha virt. eigenvalues -- 0.67721 0.68386 0.69949 0.70317 0.70390 Alpha virt. eigenvalues -- 0.71152 0.71717 0.72758 0.74580 0.74780 Alpha virt. eigenvalues -- 0.76882 0.77470 0.78914 0.79599 0.80627 Alpha virt. eigenvalues -- 0.80933 0.82351 0.83100 0.83336 0.85026 Alpha virt. eigenvalues -- 0.86066 0.86351 0.87117 0.88947 0.89796 Alpha virt. eigenvalues -- 0.91609 0.94081 0.95579 0.97544 0.99422 Alpha virt. eigenvalues -- 1.01208 1.03665 1.04571 1.06816 1.07414 Alpha virt. eigenvalues -- 1.08765 1.10647 1.11912 1.14940 1.15835 Alpha virt. eigenvalues -- 1.16036 1.16803 1.17658 1.18602 1.19921 Alpha virt. eigenvalues -- 1.22415 1.23650 1.25251 1.26556 1.27318 Alpha virt. eigenvalues -- 1.29428 1.29457 1.31372 1.31617 1.32047 Alpha virt. eigenvalues -- 1.34265 1.35840 1.36880 1.38592 1.39671 Alpha virt. eigenvalues -- 1.43138 1.44071 1.44629 1.45533 1.47586 Alpha virt. eigenvalues -- 1.52468 1.53760 1.55140 1.56990 1.60119 Alpha virt. eigenvalues -- 1.60575 1.63680 1.63818 1.65941 1.69681 Alpha virt. eigenvalues -- 1.70478 1.73173 1.74954 1.75600 1.77345 Alpha virt. eigenvalues -- 1.79286 1.82009 1.84909 1.85890 1.87224 Alpha virt. eigenvalues -- 1.91622 1.93204 1.96662 1.98081 1.99903 Alpha virt. eigenvalues -- 2.02979 2.07368 2.11359 2.15480 2.18371 Alpha virt. eigenvalues -- 2.19062 2.19911 2.24325 2.26359 2.28618 Alpha virt. eigenvalues -- 2.30010 2.30507 2.32661 2.34369 2.35323 Alpha virt. eigenvalues -- 2.36659 2.37652 2.40976 2.47630 2.53282 Alpha virt. eigenvalues -- 2.57539 2.62476 2.64136 2.65013 2.65468 Alpha virt. eigenvalues -- 2.65741 2.66836 2.69562 2.70552 2.74546 Alpha virt. eigenvalues -- 2.76323 2.77927 2.79805 2.81633 2.82440 Alpha virt. eigenvalues -- 2.84798 2.85011 2.87539 2.90277 2.90930 Alpha virt. eigenvalues -- 2.91683 2.95173 3.00844 3.06840 3.10522 Alpha virt. eigenvalues -- 3.12061 3.13679 3.14538 3.15905 3.17667 Alpha virt. eigenvalues -- 3.19175 3.22479 3.23413 3.25630 3.27317 Alpha virt. eigenvalues -- 3.28096 3.28617 3.29169 3.31117 3.33788 Alpha virt. eigenvalues -- 3.34964 3.35747 3.37541 3.41174 3.44328 Alpha virt. eigenvalues -- 3.46338 3.46773 3.47237 3.49478 3.49896 Alpha virt. eigenvalues -- 3.50866 3.51368 3.52579 3.53821 3.59341 Alpha virt. eigenvalues -- 3.60199 3.60250 3.62595 3.63878 3.64338 Alpha virt. eigenvalues -- 3.65777 3.68062 3.73024 3.73401 3.74704 Alpha virt. eigenvalues -- 3.78286 3.80462 3.80614 3.83770 3.88293 Alpha virt. eigenvalues -- 3.90775 3.91729 3.93779 3.95838 3.97401 Alpha virt. eigenvalues -- 3.99571 4.06478 4.07388 4.19259 4.19613 Alpha virt. eigenvalues -- 4.20033 4.21693 4.27838 4.35976 4.36324 Alpha virt. eigenvalues -- 4.41922 4.59824 4.64272 4.80076 4.86762 Alpha virt. eigenvalues -- 4.97978 5.05869 5.08355 5.09113 5.13377 Alpha virt. eigenvalues -- 5.31192 5.34393 5.43715 5.57751 5.74821 Alpha virt. eigenvalues -- 6.13915 6.83401 6.92586 7.06940 7.25239 Alpha virt. eigenvalues -- 7.30905 23.68581 23.92796 23.96754 24.02471 Alpha virt. eigenvalues -- 24.08868 24.10684 24.14010 24.19208 24.24521 Alpha virt. eigenvalues -- 35.71252 50.05838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.818229 -0.239224 -0.069064 -0.210343 0.022169 0.017174 2 C -0.239224 4.951657 0.423179 0.090172 -0.112049 -0.009496 3 N -0.069064 0.423179 6.712575 -0.040838 0.029944 0.096634 4 C -0.210343 0.090172 -0.040838 10.843989 0.714335 -0.517855 5 C 0.022169 -0.112049 0.029944 0.714335 6.138605 0.088228 6 C 0.017174 -0.009496 0.096634 -0.517855 0.088228 7.234360 7 C 0.006238 0.006715 -0.017396 -0.675914 -0.089225 0.295413 8 C 0.023231 0.043340 0.029557 0.560475 -0.083227 0.197897 9 C 0.045031 -0.147873 -0.243930 -3.513589 -1.117949 -1.735081 10 C -0.013395 -0.012913 0.044768 -0.753156 -0.132801 0.012699 11 H 0.000899 0.000180 0.000233 0.023951 -0.002017 -0.003392 12 H -0.001273 0.001166 0.000854 -0.034124 0.000840 0.002202 13 H -0.001273 0.001166 0.000854 -0.034124 0.000840 0.002202 14 H 0.000043 -0.000141 -0.000440 -0.010175 0.005706 0.021476 15 H -0.000028 -0.000157 0.000564 -0.002478 0.002932 -0.026198 16 H 0.000228 0.002202 -0.000362 0.016560 -0.054834 0.415733 17 H 0.001100 0.000555 -0.008257 -0.062738 0.417823 -0.049061 18 H 0.414639 -0.033163 0.001078 -0.007531 0.000884 -0.000078 19 H 0.414639 -0.033163 0.001078 -0.007531 0.000884 -0.000078 20 H 0.376013 -0.040886 -0.007569 0.042085 0.007617 0.001799 21 O -0.020675 0.474778 0.021942 -0.459742 0.264819 0.119266 22 H 0.039806 -0.043231 0.365416 -0.076370 0.020489 -0.001822 7 8 9 10 11 12 1 C 0.006238 0.023231 0.045031 -0.013395 0.000899 -0.001273 2 C 0.006715 0.043340 -0.147873 -0.012913 0.000180 0.001166 3 N -0.017396 0.029557 -0.243930 0.044768 0.000233 0.000854 4 C -0.675914 0.560475 -3.513589 -0.753156 0.023951 -0.034124 5 C -0.089225 -0.083227 -1.117949 -0.132801 -0.002017 0.000840 6 C 0.295413 0.197897 -1.735081 0.012699 -0.003392 0.002202 7 C 5.439405 0.244499 0.643744 -0.069416 0.018575 -0.001523 8 C 0.244499 5.899371 -0.965523 -0.141140 0.008139 0.000524 9 C 0.643744 -0.965523 12.356002 0.541395 -0.066948 -0.034284 10 C -0.069416 -0.141140 0.541395 5.848514 0.388633 0.422406 11 H 0.018575 0.008139 -0.066948 0.388633 0.540349 -0.021465 12 H -0.001523 0.000524 -0.034284 0.422406 -0.021465 0.580179 13 H -0.001523 0.000524 -0.034284 0.422406 -0.021465 -0.049700 14 H -0.011984 0.380505 -0.064034 0.003656 0.005950 0.000215 15 H 0.401796 -0.045486 0.003368 0.003432 -0.000095 0.000018 16 H -0.057339 0.022659 -0.009124 -0.000618 -0.000001 -0.000003 17 H 0.015457 0.006778 0.026176 -0.000275 0.000024 -0.000008 18 H 0.000093 -0.000048 0.000598 -0.000999 0.000000 -0.000035 19 H 0.000093 -0.000048 0.000598 -0.000999 0.000000 0.000019 20 H -0.000555 -0.001611 -0.030106 0.002213 -0.000014 0.000046 21 O 0.003789 0.010539 -0.091399 -0.004549 0.000009 -0.000073 22 H 0.003812 0.009760 0.008574 -0.017108 -0.000320 0.001202 13 14 15 16 17 18 1 C -0.001273 0.000043 -0.000028 0.000228 0.001100 0.414639 2 C 0.001166 -0.000141 -0.000157 0.002202 0.000555 -0.033163 3 N 0.000854 -0.000440 0.000564 -0.000362 -0.008257 0.001078 4 C -0.034124 -0.010175 -0.002478 0.016560 -0.062738 -0.007531 5 C 0.000840 0.005706 0.002932 -0.054834 0.417823 0.000884 6 C 0.002202 0.021476 -0.026198 0.415733 -0.049061 -0.000078 7 C -0.001523 -0.011984 0.401796 -0.057339 0.015457 0.000093 8 C 0.000524 0.380505 -0.045486 0.022659 0.006778 -0.000048 9 C -0.034284 -0.064034 0.003368 -0.009124 0.026176 0.000598 10 C 0.422406 0.003656 0.003432 -0.000618 -0.000275 -0.000999 11 H -0.021465 0.005950 -0.000095 -0.000001 0.000024 0.000000 12 H -0.049700 0.000215 0.000018 -0.000003 -0.000008 -0.000035 13 H 0.580179 0.000215 0.000018 -0.000003 -0.000008 0.000019 14 H 0.000215 0.599164 -0.006035 -0.000479 0.000084 0.000000 15 H 0.000018 -0.006035 0.592758 -0.005708 -0.000364 -0.000000 16 H -0.000003 -0.000479 -0.005708 0.591922 -0.005112 0.000000 17 H -0.000008 0.000084 -0.000364 -0.005112 0.509277 -0.000002 18 H 0.000019 0.000000 -0.000000 0.000000 -0.000002 0.528618 19 H -0.000035 0.000000 -0.000000 0.000000 -0.000002 -0.024682 20 H 0.000046 0.000000 0.000000 -0.000000 0.000032 -0.028056 21 O -0.000073 -0.000008 0.000009 -0.000015 -0.004599 -0.000309 22 H 0.001202 -0.000109 0.000001 0.000033 -0.000198 -0.000721 19 20 21 22 1 C 0.414639 0.376013 -0.020675 0.039806 2 C -0.033163 -0.040886 0.474778 -0.043231 3 N 0.001078 -0.007569 0.021942 0.365416 4 C -0.007531 0.042085 -0.459742 -0.076370 5 C 0.000884 0.007617 0.264819 0.020489 6 C -0.000078 0.001799 0.119266 -0.001822 7 C 0.000093 -0.000555 0.003789 0.003812 8 C -0.000048 -0.001611 0.010539 0.009760 9 C 0.000598 -0.030106 -0.091399 0.008574 10 C -0.000999 0.002213 -0.004549 -0.017108 11 H 0.000000 -0.000014 0.000009 -0.000320 12 H 0.000019 0.000046 -0.000073 0.001202 13 H -0.000035 0.000046 -0.000073 0.001202 14 H 0.000000 0.000000 -0.000008 -0.000109 15 H -0.000000 0.000000 0.000009 0.000001 16 H 0.000000 -0.000000 -0.000015 0.000033 17 H -0.000002 0.000032 -0.004599 -0.000198 18 H -0.024682 -0.028056 -0.000309 -0.000721 19 H 0.528618 -0.028056 -0.000309 -0.000721 20 H -0.028056 0.584833 0.006648 0.007790 21 O -0.000309 0.006648 8.150598 0.005914 22 H -0.000721 0.007790 0.005914 0.468713 Mulliken charges: 1 1 C -0.624165 2 C 0.677186 3 N -0.340821 4 C 0.114941 5 C -0.124015 6 C -0.162025 7 C -0.154753 8 C -0.200716 9 C 0.428637 10 C -0.542753 11 H 0.128775 12 H 0.132817 13 H 0.132817 14 H 0.076391 15 H 0.081652 16 H 0.084261 17 H 0.153318 18 H 0.149694 19 H 0.149694 20 H 0.107732 21 O -0.476557 22 H 0.207889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.217045 2 C 0.677186 3 N -0.132932 4 C 0.114941 5 C 0.029303 6 C -0.077764 7 C -0.073101 8 C -0.124325 9 C 0.428637 10 C -0.148343 21 O -0.476557 Electronic spatial extent (au): = 1985.2927 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8916 Y= 0.0439 Z= 0.0000 Tot= 3.8919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1013 YY= -60.6847 ZZ= -69.0928 XY= -7.4554 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1417 YY= 4.2749 ZZ= -4.1332 XY= -7.4554 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0197 YYY= -13.8002 ZZZ= 0.0000 XYY= 16.3271 XXY= 15.0493 XXZ= 0.0000 XZZ= 0.7278 YZZ= -13.9321 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.9180 YYYY= -1735.1366 ZZZZ= -91.1506 XXXY= -55.5168 XXXZ= 0.0000 YYYX= -60.9616 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -450.8336 XXZZ= -148.2664 YYZZ= -337.5766 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.1250 N-N= 5.809557513717D+02 E-N=-2.278357446277D+03 KE= 4.777081828202D+02 Symmetry A' KE= 4.601553914367D+02 Symmetry A" KE= 1.755279138359D+01 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 -0.000049577 0.000000000 -0.000015938 2 6 -0.000068284 0.000000000 -0.000040282 3 7 0.000074527 -0.000000000 0.000092526 4 6 -0.000015827 0.000000000 -0.000075704 5 6 0.000013114 -0.000000000 -0.000000051 6 6 -0.000022739 0.000000000 -0.000005693 7 6 0.000022615 -0.000000000 0.000001499 8 6 -0.000019051 0.000000000 0.000015615 9 6 0.000002415 0.000000000 0.000009213 10 6 0.000059000 0.000000000 0.000035607 11 1 -0.000028003 0.000000000 -0.000003627 12 1 -0.000014910 -0.000001414 -0.000015482 13 1 -0.000014910 0.000001414 -0.000015482 14 1 0.000002342 -0.000000000 -0.000002750 15 1 -0.000002817 0.000000000 0.000000059 16 1 0.000001641 -0.000000000 0.000000495 17 1 -0.000001406 0.000000000 0.000010318 18 1 0.000020796 0.000023189 -0.000000812 19 1 0.000020796 -0.000023189 -0.000000812 20 1 0.000008447 -0.000000000 0.000008112 21 8 0.000026572 -0.000000000 0.000011834 22 1 -0.000014741 0.000000000 -0.000008645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092526 RMS 0.000024879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055208 RMS 0.000011897 Search for a local minimum. Step number 1 out of a maximum of 112 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 --- 0.00511 0.00649 0.01135 0.01494 0.01523 Eigenvalues --- 0.01765 0.01893 0.02008 0.02040 0.02170 Eigenvalues --- 0.02188 0.02205 0.02228 0.02230 0.02238 Eigenvalues --- 0.06798 0.06922 0.07166 0.07572 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22488 0.24474 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30434 0.31465 Eigenvalues --- 0.34141 0.34141 0.34668 0.34698 0.34698 Eigenvalues --- 0.34843 0.35454 0.35576 0.35621 0.36239 Eigenvalues --- 0.41578 0.42493 0.43566 0.45534 0.46641 Eigenvalues --- 0.46665 0.47156 0.47461 0.49816 0.96736 RFO step: Lambda=-5.67373547D-08 EMin= 5.10641108D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009965 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.36D-12 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87106 0.00001 0.00000 0.00003 0.00003 2.87109 R2 2.06168 -0.00003 0.00000 -0.00008 -0.00008 2.06160 R3 2.06168 -0.00003 0.00000 -0.00008 -0.00008 2.06160 R4 2.06217 0.00000 0.00000 0.00001 0.00001 2.06218 R5 2.60051 0.00006 0.00000 0.00011 0.00011 2.60062 R6 2.29975 -0.00002 0.00000 -0.00002 -0.00002 2.29973 R7 2.66977 -0.00005 0.00000 -0.00012 -0.00012 2.66965 R8 1.90115 -0.00001 0.00000 -0.00001 -0.00001 1.90114 R9 2.64129 0.00001 0.00000 0.00002 0.00002 2.64131 R10 2.66508 0.00000 0.00000 0.00001 0.00001 2.66509 R11 2.62608 -0.00000 0.00000 -0.00001 -0.00001 2.62607 R12 2.03710 -0.00000 0.00000 -0.00000 -0.00000 2.03709 R13 2.62297 0.00001 0.00000 0.00002 0.00002 2.62299 R14 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04750 R15 2.62740 -0.00001 0.00000 -0.00002 -0.00002 2.62738 R16 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R17 2.63052 0.00001 0.00000 0.00001 0.00001 2.63054 R18 2.04943 0.00000 0.00000 0.00001 0.00001 2.04944 R19 2.85133 0.00000 0.00000 0.00000 0.00000 2.85134 R20 2.05931 -0.00003 0.00000 -0.00008 -0.00008 2.05923 R21 2.07092 0.00001 0.00000 0.00003 0.00003 2.07096 R22 2.07092 0.00001 0.00000 0.00003 0.00003 2.07096 A1 1.89309 0.00002 0.00000 0.00012 0.00012 1.89321 A2 1.89309 0.00002 0.00000 0.00012 0.00012 1.89321 A3 1.99359 -0.00002 0.00000 -0.00018 -0.00018 1.99341 A4 1.87583 -0.00001 0.00000 0.00003 0.00003 1.87586 A5 1.90240 -0.00000 0.00000 -0.00004 -0.00004 1.90236 A6 1.90240 -0.00000 0.00000 -0.00004 -0.00004 1.90236 A7 1.99866 -0.00001 0.00000 -0.00004 -0.00004 1.99862 A8 2.11422 0.00003 0.00000 0.00013 0.00013 2.11435 A9 2.17030 -0.00002 0.00000 -0.00009 -0.00009 2.17021 A10 2.26370 0.00000 0.00000 0.00002 0.00002 2.26373 A11 2.00990 -0.00002 0.00000 -0.00011 -0.00011 2.00980 A12 2.00958 0.00001 0.00000 0.00009 0.00009 2.00966 A13 2.13580 0.00001 0.00000 0.00002 0.00002 2.13582 A14 2.04971 0.00001 0.00000 0.00004 0.00004 2.04975 A15 2.09767 -0.00001 0.00000 -0.00006 -0.00006 2.09761 A16 2.09244 0.00001 0.00000 0.00004 0.00004 2.09248 A17 2.07983 0.00001 0.00000 0.00005 0.00005 2.07988 A18 2.11092 -0.00002 0.00000 -0.00009 -0.00009 2.11083 A19 2.10562 -0.00000 0.00000 -0.00000 -0.00000 2.10562 A20 2.07835 0.00000 0.00000 0.00002 0.00002 2.07837 A21 2.09921 -0.00000 0.00000 -0.00001 -0.00001 2.09920 A22 2.08035 -0.00001 0.00000 -0.00003 -0.00003 2.08032 A23 2.10589 0.00000 0.00000 0.00000 0.00000 2.10590 A24 2.09694 0.00000 0.00000 0.00003 0.00003 2.09697 A25 2.12437 0.00001 0.00000 0.00003 0.00003 2.12439 A26 2.08816 0.00000 0.00000 0.00001 0.00001 2.08817 A27 2.07066 -0.00001 0.00000 -0.00004 -0.00004 2.07063 A28 2.06592 0.00001 0.00000 0.00002 0.00002 2.06594 A29 2.12091 -0.00001 0.00000 -0.00005 -0.00005 2.12086 A30 2.09636 0.00001 0.00000 0.00003 0.00003 2.09638 A31 1.92862 -0.00000 0.00000 0.00004 0.00004 1.92866 A32 1.95788 -0.00001 0.00000 -0.00006 -0.00006 1.95782 A33 1.95788 -0.00001 0.00000 -0.00006 -0.00006 1.95782 A34 1.86835 0.00001 0.00000 0.00012 0.00012 1.86847 A35 1.86835 0.00001 0.00000 0.00012 0.00012 1.86847 A36 1.87810 -0.00001 0.00000 -0.00015 -0.00015 1.87795 D1 2.12542 -0.00001 0.00000 -0.00008 -0.00008 2.12534 D2 -1.01617 -0.00001 0.00000 -0.00008 -0.00008 -1.01626 D3 -2.12542 0.00001 0.00000 0.00008 0.00008 -2.12534 D4 1.01617 0.00001 0.00000 0.00008 0.00008 1.01626 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.05820 0.00001 0.00000 0.00014 0.00014 -1.05806 D41 1.05820 -0.00001 0.00000 -0.00014 -0.00014 1.05806 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 2.08340 0.00001 0.00000 0.00014 0.00014 2.08354 D44 -2.08340 -0.00001 0.00000 -0.00014 -0.00014 -2.08354 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-2.836859D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5193 -DE/DX = 0.0 ! ! R2 R(1,18) 1.091 -DE/DX = 0.0 ! ! R3 R(1,19) 1.091 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3761 -DE/DX = 0.0001 ! ! R6 R(2,21) 1.217 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4128 -DE/DX = -0.0001 ! ! R8 R(3,22) 1.006 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3977 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4103 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R12 R(5,17) 1.078 -DE/DX = 0.0 ! ! R13 R(6,7) 1.388 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0831 -DE/DX = 0.0 ! ! R17 R(8,9) 1.392 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0845 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5089 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R21 R(10,12) 1.0959 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.4663 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.4663 -DE/DX = 0.0 ! ! A3 A(2,1,20) 114.2241 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.4774 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.9995 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.9995 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5148 -DE/DX = 0.0 ! ! A8 A(1,2,21) 121.1359 -DE/DX = 0.0 ! ! A9 A(3,2,21) 124.3493 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.7007 -DE/DX = 0.0 ! ! A11 A(2,3,22) 115.159 -DE/DX = 0.0 ! ! A12 A(4,3,22) 115.1403 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.3724 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.4399 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.1877 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8878 -DE/DX = 0.0 ! ! A17 A(4,5,17) 119.1655 -DE/DX = 0.0 ! ! A18 A(6,5,17) 120.9466 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6434 -DE/DX = 0.0 ! ! A20 A(5,6,16) 119.0808 -DE/DX = 0.0 ! ! A21 A(7,6,16) 120.2758 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.1952 -DE/DX = 0.0 ! ! A23 A(6,7,15) 120.6588 -DE/DX = 0.0 ! ! A24 A(8,7,15) 120.146 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.7172 -DE/DX = 0.0 ! ! A26 A(7,8,14) 119.6425 -DE/DX = 0.0 ! ! A27 A(9,8,14) 118.6403 -DE/DX = 0.0 ! ! A28 A(4,9,8) 118.3687 -DE/DX = 0.0 ! ! A29 A(4,9,10) 121.5189 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.1124 -DE/DX = 0.0 ! ! A31 A(9,10,11) 110.5019 -DE/DX = 0.0 ! ! A32 A(9,10,12) 112.1782 -DE/DX = 0.0 ! ! A33 A(9,10,13) 112.1782 -DE/DX = 0.0 ! ! A34 A(11,10,12) 107.0485 -DE/DX = 0.0 ! ! A35 A(11,10,13) 107.0485 -DE/DX = 0.0 ! ! A36 A(12,10,13) 107.6069 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 121.7775 -DE/DX = 0.0 ! ! D2 D(18,1,2,21) -58.2225 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -121.7775 -DE/DX = 0.0 ! ! D4 D(19,1,2,21) 58.2225 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(20,1,2,21) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,22) 0.0 -DE/DX = 0.0 ! ! D9 D(21,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(21,2,3,22) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D13 D(22,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(22,3,4,9) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,17) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,16) 180.0 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(17,5,6,16) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,15) 180.0 -DE/DX = 0.0 ! ! D29 D(16,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(16,6,7,15) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,14) 180.0 -DE/DX = 0.0 ! ! D33 D(15,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(15,7,8,14) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D37 D(14,8,9,4) 180.0 -DE/DX = 0.0 ! ! D38 D(14,8,9,10) 0.0 -DE/DX = 0.0 ! ! D39 D(4,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(4,9,10,12) -60.6302 -DE/DX = 0.0 ! ! D41 D(4,9,10,13) 60.6302 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D43 D(8,9,10,12) 119.3698 -DE/DX = 0.0 ! ! D44 D(8,9,10,13) -119.3698 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.519300 3 7 0 1.252079 0.000000 2.090298 4 6 0 1.622159 0.000000 3.453747 5 6 0 0.678926 0.000000 4.485209 6 6 0 1.100746 0.000000 5.809304 7 6 0 2.453332 0.000000 6.120900 8 6 0 3.386694 -0.000000 5.090396 9 6 0 3.000327 -0.000000 3.753078 10 6 0 4.044161 -0.000000 2.663550 11 1 0 5.045244 -0.000000 3.094084 12 1 0 3.970962 -0.884375 2.020520 13 1 0 3.970962 0.884375 2.020520 14 1 0 4.445395 -0.000000 5.325603 15 1 0 2.782380 -0.000000 7.152821 16 1 0 0.358375 0.000000 6.598502 17 1 0 -0.370250 0.000000 4.237654 18 1 0 -0.544958 -0.879699 -0.345570 19 1 0 -0.544958 0.879699 -0.345570 20 1 0 0.995165 0.000000 -0.447747 21 8 0 -1.041661 0.000000 2.148561 22 1 0 2.019062 0.000000 1.439247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519300 0.000000 3 N 2.436606 1.376132 0.000000 4 C 3.815726 2.524576 1.412782 0.000000 5 C 4.536302 3.042623 2.462540 1.397713 0.000000 6 C 5.912669 4.428969 3.722084 2.412575 1.389662 7 C 6.594260 5.214745 4.205802 2.793664 2.413297 8 C 6.114068 4.921628 3.682006 2.406700 2.774573 9 C 4.804951 3.740551 2.412718 1.410300 2.434115 10 C 4.842492 4.202921 2.850322 2.547646 3.826649 11 H 5.918432 5.285303 3.923734 3.441928 4.582571 12 H 4.542374 4.099010 2.859950 2.890179 4.206461 13 H 4.542374 4.099010 2.859950 2.890179 4.206461 14 H 6.937116 5.852305 4.545819 3.387404 3.859087 15 H 7.674926 6.283167 5.288758 3.876759 3.397156 16 H 6.608227 5.091829 4.595934 3.389194 2.137466 17 H 4.253798 2.743453 2.691300 2.141076 1.077986 18 H 1.090994 2.132742 3.152247 4.461510 5.060453 19 H 1.090994 2.132742 3.152247 4.461510 5.060453 20 H 1.091252 2.204456 2.551015 3.951554 4.943082 21 O 2.387754 1.216974 2.294480 2.966386 2.901783 22 H 2.479525 2.020649 1.006047 2.053227 3.327739 6 7 8 9 10 6 C 0.000000 7 C 1.388013 0.000000 8 C 2.396328 1.390361 0.000000 9 C 2.799369 2.430182 1.392012 0.000000 10 C 4.308069 3.805786 2.514328 1.508861 0.000000 11 H 4.788682 3.984925 2.595390 2.148478 1.089738 12 H 4.834784 4.460767 3.247711 2.173939 1.095885 13 H 4.834784 4.460767 3.247711 2.173939 1.095885 14 H 3.379444 2.144951 1.084514 2.135663 2.692121 15 H 2.152424 1.083112 2.149138 3.406722 4.663223 16 H 1.083489 2.148709 3.383061 3.882827 5.391555 17 H 2.152652 3.393999 3.852505 3.405231 4.686665 18 H 6.431538 7.181842 6.766201 5.490157 5.557758 19 H 6.431538 7.181842 6.766201 5.490157 5.557758 20 H 6.257941 6.728550 6.032449 4.654848 4.356207 21 O 4.241574 5.290979 5.316458 4.348809 5.111829 22 H 4.465501 4.701752 3.898885 2.513304 2.366419 11 12 13 14 15 11 H 0.000000 12 H 1.757481 0.000000 13 H 1.757481 1.768750 0.000000 14 H 2.310734 3.454096 3.454096 0.000000 15 H 4.646924 5.341850 5.341850 2.470698 0.000000 16 H 5.852152 5.898375 5.898375 4.280655 2.486578 17 H 5.534919 4.954183 4.954183 4.937010 4.293864 18 H 6.622345 5.098229 5.394801 7.605241 8.250509 19 H 6.622345 5.394801 5.098229 7.605241 8.250509 20 H 5.380308 3.966085 3.966085 6.725746 7.807866 21 O 6.159905 5.091651 5.091651 6.340456 6.298088 22 H 3.449096 2.220340 2.220340 4.581578 5.764337 16 17 18 19 20 16 H 0.000000 17 H 2.470727 0.000000 18 H 7.057620 4.670154 0.000000 19 H 7.057620 4.670154 1.759398 0.000000 20 H 7.074965 4.880302 1.776595 1.776595 0.000000 21 O 4.664984 2.194335 2.690961 2.690961 3.299920 22 H 5.419944 3.679660 3.245557 3.245557 2.146884 21 22 21 O 0.000000 22 H 3.141839 0.000000 Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331225 -3.564911 0.000000 2 6 0 -0.431601 -2.250997 0.000000 3 7 0 0.364524 -1.128533 0.000000 4 6 0 0.000000 0.236412 -0.000000 5 6 0 -1.333609 0.654848 -0.000000 6 6 0 -1.633628 2.011737 -0.000000 7 6 0 -0.620341 2.960331 -0.000000 8 6 0 0.704251 2.537767 -0.000000 9 6 0 1.041569 1.187243 -0.000000 10 6 0 2.491334 0.769101 0.000000 11 1 0 3.140919 1.644068 0.000000 12 1 0 2.750890 0.176247 0.884375 13 1 0 2.750890 0.176247 -0.884375 14 1 0 1.501737 3.272741 -0.000000 15 1 0 -0.853893 4.017963 -0.000000 16 1 0 -2.671891 2.321510 -0.000000 17 1 0 -2.116658 -0.086022 -0.000000 18 1 0 0.033444 -4.137383 0.879699 19 1 0 0.033444 -4.137383 -0.879699 20 1 0 1.416668 -3.452467 0.000000 21 8 0 -1.648391 -2.229811 0.000000 22 1 0 1.354709 -1.306477 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0684999 0.7648966 0.5623043 B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 N,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 C,4,B8,5,A7,6,D6,0 C,9,B9,4,A8,5,D7,0 H,10,B10,9,A9,4,D8,0 H,10,B11,9,A10,4,D9,0 H,10,B12,9,A11,4,D10,0 H,8,B13,7,A12,6,D11,0 H,7,B14,6,A13,5,D12,0 H,6,B15,7,A14,8,D13,0 H,5,B16,6,A15,7,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 O,2,B20,1,A19,18,D18,0 H,3,B21,4,A20,5,D19,0 Variables: B1=1.51930033 B2=1.37613242 B3=1.41278187 B4=1.39771301 B5=1.38966153 B6=1.38801337 B7=1.39036121 B8=1.41029982 B9=1.50886092 B10=1.08973755 B11=1.09588518 B12=1.09588518 B13=1.08451404 B14=1.08311217 B15=1.08348944 B16=1.07798613 B17=1.09099406 B18=1.09099406 B19=1.09125165 B20=1.21697442 B21=1.00604692 A1=114.5148454 A2=129.7007115 A3=122.3724073 A4=119.8878388 A5=120.6433999 A6=119.1952084 A7=120.1876841 A8=121.5189185 A9=110.5019463 A10=112.1782258 A11=112.1782258 A12=119.6424755 A13=120.6588379 A14=120.2758039 A15=120.9466164 A16=108.4663343 A17=108.4663343 A18=114.2240617 A19=121.1358896 A20=115.1402836 D1=180. D2=0. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=-60.63023349 D10=60.63023349 D11=180. D12=180. D13=180. D14=180. D15=121.7774925 D16=-121.7774925 D17=0. D18=-58.2225075 D19=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\26-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C9H11ON 2-methylacetanilid e\\0,1\C,0.,0.,0.\C,0.,0.,1.519300334\N,1.2520793045,0.,2.0902975851\C ,1.622159093,0.,3.4537467228\C,0.6789264459,0.,4.4852087063\C,1.100746 2989,0.,5.8093035561\C,2.4533321539,0.,6.120900452\C,3.3866941324,0.,5 .0903958587\C,3.0003268268,0.,3.7530780921\C,4.044160562,0.,2.66354956 05\H,5.0452440003,0.,3.0940839647\H,3.9709622748,-0.8843750001,2.02051 98619\H,3.9709622748,0.884375,2.0205198619\H,4.4453954704,0.,5.3256025 291\H,2.7823796336,0.,7.1528208655\H,0.3583747167,0.,6.5985017585\H,-0 .3702498805,0.0000000001,4.2376544081\H,-0.5449581838,-0.8796989998,-0 .34556952\H,-0.5449581838,0.8796989999,-0.34556952\H,0.9951646337,0.,- 0.447747151\O,-1.0416611838,0.0000000001,2.1485607962\H,2.0190623684,0 .,1.4392466032\\Version=ES64L-G16RevC.01\State=1-A'\HF=-479.7292556\RM SD=3.154e-09\RMSF=2.488e-05\Dipole=1.3327733,0.,-0.7538138\Quadrupole= -4.0912208,-3.0729459,7.1641667,0.,-1.3224199,0.\PG=CS [SG(C9H7N1O1),X (H4)]\\@ The archive entry for this job was punched. WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 10 minutes 55.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 41.7 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue May 26 14:08:58 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 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-1704971/385284/Gau-480657.chk" --------------------------- C9H11ON 2-methylacetanilide --------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.519300334 N,0,1.2520793045,0.,2.0902975851 C,0,1.622159093,0.,3.4537467228 C,0,0.6789264459,0.,4.4852087063 C,0,1.1007462989,0.,5.8093035561 C,0,2.4533321539,0.,6.120900452 C,0,3.3866941324,0.,5.0903958587 C,0,3.0003268268,0.,3.7530780921 C,0,4.044160562,0.,2.6635495605 H,0,5.0452440003,0.,3.0940839647 H,0,3.9709622748,-0.8843750001,2.0205198619 H,0,3.9709622748,0.884375,2.0205198619 H,0,4.4453954704,0.,5.3256025291 H,0,2.7823796336,0.,7.1528208655 H,0,0.3583747167,0.,6.5985017585 H,0,-0.3702498805,0.0000000001,4.2376544081 H,0,-0.5449581838,-0.8796989998,-0.34556952 H,0,-0.5449581838,0.8796989999,-0.34556952 H,0,0.9951646337,0.,-0.447747151 O,0,-1.0416611838,0.0000000001,2.1485607962 H,0,2.0190623684,0.,1.4392466032 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5193 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.091 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.091 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0913 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3761 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.217 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4128 calculate D2E/DX2 analytically ! ! R8 R(3,22) 1.006 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3977 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.4103 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3897 calculate D2E/DX2 analytically ! ! R12 R(5,17) 1.078 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.388 calculate D2E/DX2 analytically ! ! R14 R(6,16) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3904 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0831 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.392 calculate D2E/DX2 analytically ! ! R18 R(8,14) 1.0845 calculate D2E/DX2 analytically ! ! R19 R(9,10) 1.5089 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.0897 calculate D2E/DX2 analytically ! ! R21 R(10,12) 1.0959 calculate D2E/DX2 analytically ! ! R22 R(10,13) 1.0959 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 108.4663 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 108.4663 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 114.2241 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.4774 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 108.9995 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.9995 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 114.5148 calculate D2E/DX2 analytically ! ! A8 A(1,2,21) 121.1359 calculate D2E/DX2 analytically ! ! A9 A(3,2,21) 124.3493 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 129.7007 calculate D2E/DX2 analytically ! ! A11 A(2,3,22) 115.159 calculate D2E/DX2 analytically ! ! A12 A(4,3,22) 115.1403 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.3724 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.4399 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 120.1877 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8878 calculate D2E/DX2 analytically ! ! A17 A(4,5,17) 119.1655 calculate D2E/DX2 analytically ! ! A18 A(6,5,17) 120.9466 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.6434 calculate D2E/DX2 analytically ! ! A20 A(5,6,16) 119.0808 calculate D2E/DX2 analytically ! ! A21 A(7,6,16) 120.2758 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 119.1952 calculate D2E/DX2 analytically ! ! A23 A(6,7,15) 120.6588 calculate D2E/DX2 analytically ! ! A24 A(8,7,15) 120.146 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 121.7172 calculate D2E/DX2 analytically ! ! A26 A(7,8,14) 119.6425 calculate D2E/DX2 analytically ! ! A27 A(9,8,14) 118.6403 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 118.3687 calculate D2E/DX2 analytically ! ! A29 A(4,9,10) 121.5189 calculate D2E/DX2 analytically ! ! A30 A(8,9,10) 120.1124 calculate D2E/DX2 analytically ! ! A31 A(9,10,11) 110.5019 calculate D2E/DX2 analytically ! ! A32 A(9,10,12) 112.1782 calculate D2E/DX2 analytically ! ! A33 A(9,10,13) 112.1782 calculate D2E/DX2 analytically ! ! A34 A(11,10,12) 107.0485 calculate D2E/DX2 analytically ! ! A35 A(11,10,13) 107.0485 calculate D2E/DX2 analytically ! ! A36 A(12,10,13) 107.6069 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 121.7775 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,21) -58.2225 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) -121.7775 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,21) 58.2225 calculate D2E/DX2 analytically ! ! D5 D(20,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(20,1,2,21) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,22) 0.0 calculate D2E/DX2 analytically ! ! D9 D(21,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(21,2,3,22) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D13 D(22,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D14 D(22,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,17) 0.0 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,17) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D22 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,16) 180.0 calculate D2E/DX2 analytically ! ! D25 D(17,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(17,5,6,16) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,15) 180.0 calculate D2E/DX2 analytically ! ! D29 D(16,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(16,6,7,15) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,14) 180.0 calculate D2E/DX2 analytically ! ! D33 D(15,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D34 D(15,7,8,14) 0.0 calculate D2E/DX2 analytically ! ! D35 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D36 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D37 D(14,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D38 D(14,8,9,10) 0.0 calculate D2E/DX2 analytically ! ! D39 D(4,9,10,11) 180.0 calculate D2E/DX2 analytically ! ! D40 D(4,9,10,12) -60.6302 calculate D2E/DX2 analytically ! ! D41 D(4,9,10,13) 60.6302 calculate D2E/DX2 analytically ! ! D42 D(8,9,10,11) 0.0 calculate D2E/DX2 analytically ! ! D43 D(8,9,10,12) 119.3698 calculate D2E/DX2 analytically ! ! D44 D(8,9,10,13) -119.3698 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 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.519300 3 7 0 1.252079 0.000000 2.090298 4 6 0 1.622159 0.000000 3.453747 5 6 0 0.678926 0.000000 4.485209 6 6 0 1.100746 0.000000 5.809304 7 6 0 2.453332 0.000000 6.120900 8 6 0 3.386694 -0.000000 5.090396 9 6 0 3.000327 -0.000000 3.753078 10 6 0 4.044161 -0.000000 2.663550 11 1 0 5.045244 -0.000000 3.094084 12 1 0 3.970962 -0.884375 2.020520 13 1 0 3.970962 0.884375 2.020520 14 1 0 4.445395 -0.000000 5.325603 15 1 0 2.782380 -0.000000 7.152821 16 1 0 0.358375 0.000000 6.598502 17 1 0 -0.370250 0.000000 4.237654 18 1 0 -0.544958 -0.879699 -0.345570 19 1 0 -0.544958 0.879699 -0.345570 20 1 0 0.995165 0.000000 -0.447747 21 8 0 -1.041661 0.000000 2.148561 22 1 0 2.019062 0.000000 1.439247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519300 0.000000 3 N 2.436606 1.376132 0.000000 4 C 3.815726 2.524576 1.412782 0.000000 5 C 4.536302 3.042623 2.462540 1.397713 0.000000 6 C 5.912669 4.428969 3.722084 2.412575 1.389662 7 C 6.594260 5.214745 4.205802 2.793664 2.413297 8 C 6.114068 4.921628 3.682006 2.406700 2.774573 9 C 4.804951 3.740551 2.412718 1.410300 2.434115 10 C 4.842492 4.202921 2.850322 2.547646 3.826649 11 H 5.918432 5.285303 3.923734 3.441928 4.582571 12 H 4.542374 4.099010 2.859950 2.890179 4.206461 13 H 4.542374 4.099010 2.859950 2.890179 4.206461 14 H 6.937116 5.852305 4.545819 3.387404 3.859087 15 H 7.674926 6.283167 5.288758 3.876759 3.397156 16 H 6.608227 5.091829 4.595934 3.389194 2.137466 17 H 4.253798 2.743453 2.691300 2.141076 1.077986 18 H 1.090994 2.132742 3.152247 4.461510 5.060453 19 H 1.090994 2.132742 3.152247 4.461510 5.060453 20 H 1.091252 2.204456 2.551015 3.951554 4.943082 21 O 2.387754 1.216974 2.294480 2.966386 2.901783 22 H 2.479525 2.020649 1.006047 2.053227 3.327739 6 7 8 9 10 6 C 0.000000 7 C 1.388013 0.000000 8 C 2.396328 1.390361 0.000000 9 C 2.799369 2.430182 1.392012 0.000000 10 C 4.308069 3.805786 2.514328 1.508861 0.000000 11 H 4.788682 3.984925 2.595390 2.148478 1.089738 12 H 4.834784 4.460767 3.247711 2.173939 1.095885 13 H 4.834784 4.460767 3.247711 2.173939 1.095885 14 H 3.379444 2.144951 1.084514 2.135663 2.692121 15 H 2.152424 1.083112 2.149138 3.406722 4.663223 16 H 1.083489 2.148709 3.383061 3.882827 5.391555 17 H 2.152652 3.393999 3.852505 3.405231 4.686665 18 H 6.431538 7.181842 6.766201 5.490157 5.557758 19 H 6.431538 7.181842 6.766201 5.490157 5.557758 20 H 6.257941 6.728550 6.032449 4.654848 4.356207 21 O 4.241574 5.290979 5.316458 4.348809 5.111829 22 H 4.465501 4.701752 3.898885 2.513304 2.366419 11 12 13 14 15 11 H 0.000000 12 H 1.757481 0.000000 13 H 1.757481 1.768750 0.000000 14 H 2.310734 3.454096 3.454096 0.000000 15 H 4.646924 5.341850 5.341850 2.470698 0.000000 16 H 5.852152 5.898375 5.898375 4.280655 2.486578 17 H 5.534919 4.954183 4.954183 4.937010 4.293864 18 H 6.622345 5.098229 5.394801 7.605241 8.250509 19 H 6.622345 5.394801 5.098229 7.605241 8.250509 20 H 5.380308 3.966085 3.966085 6.725746 7.807866 21 O 6.159905 5.091651 5.091651 6.340456 6.298088 22 H 3.449096 2.220340 2.220340 4.581578 5.764337 16 17 18 19 20 16 H 0.000000 17 H 2.470727 0.000000 18 H 7.057620 4.670154 0.000000 19 H 7.057620 4.670154 1.759398 0.000000 20 H 7.074965 4.880302 1.776595 1.776595 0.000000 21 O 4.664984 2.194335 2.690961 2.690961 3.299920 22 H 5.419944 3.679660 3.245557 3.245557 2.146884 21 22 21 O 0.000000 22 H 3.141839 0.000000 Stoichiometry C9H11NO Framework group CS[SG(C9H7NO),X(H4)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.331225 -3.564911 0.000000 2 6 0 -0.431601 -2.250997 -0.000000 3 7 0 0.364524 -1.128533 0.000000 4 6 0 0.000000 0.236412 -0.000000 5 6 0 -1.333609 0.654848 -0.000000 6 6 0 -1.633628 2.011737 -0.000000 7 6 0 -0.620341 2.960331 -0.000000 8 6 0 0.704251 2.537767 0.000000 9 6 0 1.041569 1.187243 0.000000 10 6 0 2.491334 0.769101 0.000000 11 1 0 3.140919 1.644068 0.000000 12 1 0 2.750890 0.176247 0.884375 13 1 0 2.750890 0.176247 -0.884375 14 1 0 1.501737 3.272741 0.000000 15 1 0 -0.853893 4.017963 -0.000000 16 1 0 -2.671891 2.321510 -0.000000 17 1 0 -2.116658 -0.086022 -0.000000 18 1 0 0.033444 -4.137383 0.879699 19 1 0 0.033444 -4.137383 -0.879699 20 1 0 1.416668 -3.452467 0.000000 21 8 0 -1.648391 -2.229811 -0.000000 22 1 0 1.354709 -1.306477 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0684999 0.7648966 0.5623043 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 278 symmetry adapted cartesian basis functions of A' symmetry. There are 107 symmetry adapted cartesian basis functions of A" symmetry. There are 256 symmetry adapted basis functions of A' symmetry. There are 107 symmetry adapted basis functions of A" symmetry. 363 basis functions, 550 primitive gaussians, 385 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 580.9557513717 Hartrees. NAtoms= 22 NActive= 22 NUniq= 20 SFac= 1.21D+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= 363 RedAO= T EigKep= 1.01D-06 NBF= 256 107 NBsUse= 362 1.00D-06 EigRej= 8.18D-07 NBFU= 255 107 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385284/Gau-480657.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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) = -479.729255591 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 362 NBasis= 363 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 362 NOA= 40 NOB= 40 NVA= 322 NVB= 322 **** Warning!!: The largest alpha MO coefficient is 0.26563262D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=3305574607. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 63. 63 vectors produced by pass 0 Test12= 2.04D-14 1.59D-09 XBig12= 1.80D+02 9.38D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.04D-14 1.59D-09 XBig12= 4.48D+01 1.64D+00. 63 vectors produced by pass 2 Test12= 2.04D-14 1.59D-09 XBig12= 4.72D-01 1.06D-01. 63 vectors produced by pass 3 Test12= 2.04D-14 1.59D-09 XBig12= 1.82D-03 5.13D-03. 63 vectors produced by pass 4 Test12= 2.04D-14 1.59D-09 XBig12= 4.53D-06 3.00D-04. 57 vectors produced by pass 5 Test12= 2.04D-14 1.59D-09 XBig12= 7.21D-09 8.58D-06. 23 vectors produced by pass 6 Test12= 2.04D-14 1.59D-09 XBig12= 1.15D-11 4.59D-07. 3 vectors produced by pass 7 Test12= 2.04D-14 1.59D-09 XBig12= 1.63D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 3.82D-15 Solved reduced A of dimension 398 with 63 vectors. Isotropic polarizability for W= 0.000000 121.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.09713 -14.36192 -10.28570 -10.22370 -10.19015 Alpha occ. eigenvalues -- -10.18555 -10.18429 -10.17556 -10.17213 -10.17029 Alpha occ. eigenvalues -- -10.16764 -1.05138 -0.95364 -0.85931 -0.78524 Alpha occ. eigenvalues -- -0.76911 -0.73155 -0.69984 -0.64280 -0.60420 Alpha occ. eigenvalues -- -0.57619 -0.54359 -0.49486 -0.48684 -0.46546 Alpha occ. eigenvalues -- -0.46170 -0.44156 -0.43893 -0.42166 -0.41673 Alpha occ. eigenvalues -- -0.41247 -0.40555 -0.39737 -0.36155 -0.36130 Alpha occ. eigenvalues -- -0.35146 -0.31610 -0.26487 -0.25449 -0.22920 Alpha virt. eigenvalues -- -0.02684 -0.01460 -0.01442 0.00793 0.01686 Alpha virt. eigenvalues -- 0.02655 0.03080 0.03843 0.03847 0.04199 Alpha virt. eigenvalues -- 0.05458 0.05609 0.05881 0.07085 0.07204 Alpha virt. eigenvalues -- 0.08123 0.09084 0.09454 0.09695 0.10721 Alpha virt. eigenvalues -- 0.10932 0.12245 0.12515 0.13825 0.13848 Alpha virt. eigenvalues -- 0.14458 0.15117 0.15284 0.15378 0.16281 Alpha virt. eigenvalues -- 0.16985 0.17829 0.17948 0.18561 0.19108 Alpha virt. eigenvalues -- 0.19677 0.19725 0.20569 0.20572 0.20880 Alpha virt. eigenvalues -- 0.21745 0.22219 0.22974 0.23303 0.24124 Alpha virt. eigenvalues -- 0.24751 0.24821 0.25273 0.25873 0.26368 Alpha virt. eigenvalues -- 0.26956 0.28457 0.28683 0.29841 0.30111 Alpha virt. eigenvalues -- 0.30485 0.31140 0.32452 0.32892 0.33817 Alpha virt. eigenvalues -- 0.34836 0.36264 0.37435 0.38469 0.40262 Alpha virt. eigenvalues -- 0.41004 0.42863 0.44252 0.46041 0.46858 Alpha virt. eigenvalues -- 0.47789 0.49150 0.49328 0.51139 0.52216 Alpha virt. eigenvalues -- 0.52286 0.52691 0.53398 0.53747 0.53912 Alpha virt. eigenvalues -- 0.54195 0.55037 0.56863 0.57928 0.58874 Alpha virt. eigenvalues -- 0.58903 0.61059 0.61351 0.62387 0.62495 Alpha virt. eigenvalues -- 0.62877 0.64275 0.64891 0.65179 0.66190 Alpha virt. eigenvalues -- 0.67721 0.68386 0.69949 0.70317 0.70390 Alpha virt. eigenvalues -- 0.71152 0.71717 0.72758 0.74580 0.74780 Alpha virt. eigenvalues -- 0.76882 0.77470 0.78914 0.79599 0.80627 Alpha virt. eigenvalues -- 0.80933 0.82351 0.83100 0.83336 0.85026 Alpha virt. eigenvalues -- 0.86066 0.86351 0.87117 0.88947 0.89796 Alpha virt. eigenvalues -- 0.91609 0.94081 0.95579 0.97544 0.99422 Alpha virt. eigenvalues -- 1.01208 1.03665 1.04571 1.06816 1.07414 Alpha virt. eigenvalues -- 1.08765 1.10647 1.11912 1.14940 1.15835 Alpha virt. eigenvalues -- 1.16036 1.16803 1.17658 1.18602 1.19921 Alpha virt. eigenvalues -- 1.22415 1.23650 1.25251 1.26556 1.27318 Alpha virt. eigenvalues -- 1.29428 1.29457 1.31372 1.31617 1.32047 Alpha virt. eigenvalues -- 1.34265 1.35840 1.36880 1.38592 1.39671 Alpha virt. eigenvalues -- 1.43138 1.44071 1.44629 1.45533 1.47586 Alpha virt. eigenvalues -- 1.52468 1.53760 1.55140 1.56990 1.60119 Alpha virt. eigenvalues -- 1.60575 1.63680 1.63818 1.65941 1.69681 Alpha virt. eigenvalues -- 1.70478 1.73173 1.74954 1.75600 1.77345 Alpha virt. eigenvalues -- 1.79286 1.82009 1.84909 1.85890 1.87224 Alpha virt. eigenvalues -- 1.91622 1.93204 1.96662 1.98081 1.99903 Alpha virt. eigenvalues -- 2.02979 2.07368 2.11359 2.15480 2.18371 Alpha virt. eigenvalues -- 2.19062 2.19911 2.24325 2.26359 2.28618 Alpha virt. eigenvalues -- 2.30010 2.30507 2.32661 2.34369 2.35323 Alpha virt. eigenvalues -- 2.36659 2.37652 2.40976 2.47630 2.53282 Alpha virt. eigenvalues -- 2.57539 2.62476 2.64136 2.65013 2.65468 Alpha virt. eigenvalues -- 2.65741 2.66836 2.69562 2.70552 2.74546 Alpha virt. eigenvalues -- 2.76323 2.77927 2.79805 2.81633 2.82440 Alpha virt. eigenvalues -- 2.84798 2.85011 2.87539 2.90277 2.90930 Alpha virt. eigenvalues -- 2.91683 2.95173 3.00844 3.06840 3.10522 Alpha virt. eigenvalues -- 3.12061 3.13679 3.14538 3.15905 3.17667 Alpha virt. eigenvalues -- 3.19175 3.22479 3.23413 3.25630 3.27317 Alpha virt. eigenvalues -- 3.28096 3.28617 3.29169 3.31117 3.33788 Alpha virt. eigenvalues -- 3.34964 3.35747 3.37541 3.41174 3.44328 Alpha virt. eigenvalues -- 3.46338 3.46773 3.47237 3.49478 3.49896 Alpha virt. eigenvalues -- 3.50866 3.51368 3.52579 3.53821 3.59341 Alpha virt. eigenvalues -- 3.60199 3.60250 3.62595 3.63878 3.64338 Alpha virt. eigenvalues -- 3.65777 3.68062 3.73024 3.73401 3.74704 Alpha virt. eigenvalues -- 3.78286 3.80462 3.80614 3.83770 3.88293 Alpha virt. eigenvalues -- 3.90775 3.91729 3.93779 3.95838 3.97401 Alpha virt. eigenvalues -- 3.99571 4.06478 4.07388 4.19259 4.19613 Alpha virt. eigenvalues -- 4.20033 4.21693 4.27838 4.35976 4.36324 Alpha virt. eigenvalues -- 4.41922 4.59824 4.64272 4.80076 4.86762 Alpha virt. eigenvalues -- 4.97978 5.05869 5.08355 5.09113 5.13377 Alpha virt. eigenvalues -- 5.31192 5.34393 5.43715 5.57751 5.74821 Alpha virt. eigenvalues -- 6.13915 6.83401 6.92586 7.06940 7.25239 Alpha virt. eigenvalues -- 7.30905 23.68581 23.92796 23.96754 24.02471 Alpha virt. eigenvalues -- 24.08868 24.10684 24.14010 24.19208 24.24521 Alpha virt. eigenvalues -- 35.71252 50.05838 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.818229 -0.239224 -0.069064 -0.210343 0.022169 0.017174 2 C -0.239224 4.951656 0.423179 0.090172 -0.112049 -0.009496 3 N -0.069064 0.423179 6.712575 -0.040838 0.029944 0.096634 4 C -0.210343 0.090172 -0.040838 10.843989 0.714335 -0.517855 5 C 0.022169 -0.112049 0.029944 0.714335 6.138605 0.088228 6 C 0.017174 -0.009496 0.096634 -0.517855 0.088228 7.234360 7 C 0.006238 0.006715 -0.017396 -0.675914 -0.089225 0.295413 8 C 0.023231 0.043340 0.029557 0.560475 -0.083227 0.197897 9 C 0.045031 -0.147873 -0.243930 -3.513588 -1.117949 -1.735081 10 C -0.013395 -0.012913 0.044768 -0.753156 -0.132801 0.012699 11 H 0.000899 0.000180 0.000233 0.023951 -0.002017 -0.003392 12 H -0.001273 0.001166 0.000854 -0.034124 0.000840 0.002202 13 H -0.001273 0.001166 0.000854 -0.034124 0.000840 0.002202 14 H 0.000043 -0.000141 -0.000440 -0.010175 0.005706 0.021476 15 H -0.000028 -0.000157 0.000564 -0.002478 0.002932 -0.026198 16 H 0.000228 0.002202 -0.000362 0.016560 -0.054834 0.415733 17 H 0.001100 0.000555 -0.008257 -0.062738 0.417823 -0.049061 18 H 0.414639 -0.033163 0.001078 -0.007531 0.000884 -0.000078 19 H 0.414639 -0.033163 0.001078 -0.007531 0.000884 -0.000078 20 H 0.376013 -0.040886 -0.007569 0.042085 0.007617 0.001799 21 O -0.020675 0.474778 0.021942 -0.459742 0.264819 0.119266 22 H 0.039806 -0.043231 0.365416 -0.076370 0.020489 -0.001822 7 8 9 10 11 12 1 C 0.006238 0.023231 0.045031 -0.013395 0.000899 -0.001273 2 C 0.006715 0.043340 -0.147873 -0.012913 0.000180 0.001166 3 N -0.017396 0.029557 -0.243930 0.044768 0.000233 0.000854 4 C -0.675914 0.560475 -3.513588 -0.753156 0.023951 -0.034124 5 C -0.089225 -0.083227 -1.117949 -0.132801 -0.002017 0.000840 6 C 0.295413 0.197897 -1.735081 0.012699 -0.003392 0.002202 7 C 5.439405 0.244499 0.643744 -0.069416 0.018575 -0.001523 8 C 0.244499 5.899372 -0.965523 -0.141140 0.008139 0.000524 9 C 0.643744 -0.965523 12.356001 0.541395 -0.066948 -0.034284 10 C -0.069416 -0.141140 0.541395 5.848514 0.388633 0.422406 11 H 0.018575 0.008139 -0.066948 0.388633 0.540349 -0.021465 12 H -0.001523 0.000524 -0.034284 0.422406 -0.021465 0.580179 13 H -0.001523 0.000524 -0.034284 0.422406 -0.021465 -0.049700 14 H -0.011984 0.380505 -0.064034 0.003656 0.005950 0.000215 15 H 0.401796 -0.045486 0.003368 0.003432 -0.000095 0.000018 16 H -0.057339 0.022659 -0.009124 -0.000618 -0.000001 -0.000003 17 H 0.015457 0.006778 0.026176 -0.000275 0.000024 -0.000008 18 H 0.000093 -0.000048 0.000598 -0.000999 0.000000 -0.000035 19 H 0.000093 -0.000048 0.000598 -0.000999 0.000000 0.000019 20 H -0.000555 -0.001611 -0.030106 0.002213 -0.000014 0.000046 21 O 0.003789 0.010539 -0.091399 -0.004549 0.000009 -0.000073 22 H 0.003812 0.009760 0.008574 -0.017108 -0.000320 0.001202 13 14 15 16 17 18 1 C -0.001273 0.000043 -0.000028 0.000228 0.001100 0.414639 2 C 0.001166 -0.000141 -0.000157 0.002202 0.000555 -0.033163 3 N 0.000854 -0.000440 0.000564 -0.000362 -0.008257 0.001078 4 C -0.034124 -0.010175 -0.002478 0.016560 -0.062738 -0.007531 5 C 0.000840 0.005706 0.002932 -0.054834 0.417823 0.000884 6 C 0.002202 0.021476 -0.026198 0.415733 -0.049061 -0.000078 7 C -0.001523 -0.011984 0.401796 -0.057339 0.015457 0.000093 8 C 0.000524 0.380505 -0.045486 0.022659 0.006778 -0.000048 9 C -0.034284 -0.064034 0.003368 -0.009124 0.026176 0.000598 10 C 0.422406 0.003656 0.003432 -0.000618 -0.000275 -0.000999 11 H -0.021465 0.005950 -0.000095 -0.000001 0.000024 0.000000 12 H -0.049700 0.000215 0.000018 -0.000003 -0.000008 -0.000035 13 H 0.580179 0.000215 0.000018 -0.000003 -0.000008 0.000019 14 H 0.000215 0.599164 -0.006035 -0.000479 0.000084 0.000000 15 H 0.000018 -0.006035 0.592758 -0.005708 -0.000364 -0.000000 16 H -0.000003 -0.000479 -0.005708 0.591922 -0.005112 0.000000 17 H -0.000008 0.000084 -0.000364 -0.005112 0.509277 -0.000002 18 H 0.000019 0.000000 -0.000000 0.000000 -0.000002 0.528618 19 H -0.000035 0.000000 -0.000000 0.000000 -0.000002 -0.024682 20 H 0.000046 0.000000 0.000000 -0.000000 0.000032 -0.028056 21 O -0.000073 -0.000008 0.000009 -0.000015 -0.004599 -0.000309 22 H 0.001202 -0.000109 0.000001 0.000033 -0.000198 -0.000721 19 20 21 22 1 C 0.414639 0.376013 -0.020675 0.039806 2 C -0.033163 -0.040886 0.474778 -0.043231 3 N 0.001078 -0.007569 0.021942 0.365416 4 C -0.007531 0.042085 -0.459742 -0.076370 5 C 0.000884 0.007617 0.264819 0.020489 6 C -0.000078 0.001799 0.119266 -0.001822 7 C 0.000093 -0.000555 0.003789 0.003812 8 C -0.000048 -0.001611 0.010539 0.009760 9 C 0.000598 -0.030106 -0.091399 0.008574 10 C -0.000999 0.002213 -0.004549 -0.017108 11 H 0.000000 -0.000014 0.000009 -0.000320 12 H 0.000019 0.000046 -0.000073 0.001202 13 H -0.000035 0.000046 -0.000073 0.001202 14 H 0.000000 0.000000 -0.000008 -0.000109 15 H -0.000000 0.000000 0.000009 0.000001 16 H 0.000000 -0.000000 -0.000015 0.000033 17 H -0.000002 0.000032 -0.004599 -0.000198 18 H -0.024682 -0.028056 -0.000309 -0.000721 19 H 0.528618 -0.028056 -0.000309 -0.000721 20 H -0.028056 0.584833 0.006648 0.007790 21 O -0.000309 0.006648 8.150598 0.005914 22 H -0.000721 0.007790 0.005914 0.468713 Mulliken charges: 1 1 C -0.624165 2 C 0.677186 3 N -0.340821 4 C 0.114941 5 C -0.124015 6 C -0.162025 7 C -0.154753 8 C -0.200717 9 C 0.428637 10 C -0.542753 11 H 0.128775 12 H 0.132817 13 H 0.132817 14 H 0.076391 15 H 0.081652 16 H 0.084261 17 H 0.153318 18 H 0.149694 19 H 0.149694 20 H 0.107732 21 O -0.476557 22 H 0.207889 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.217045 2 C 0.677186 3 N -0.132932 4 C 0.114941 5 C 0.029303 6 C -0.077764 7 C -0.073101 8 C -0.124326 9 C 0.428637 10 C -0.148343 21 O -0.476557 APT charges: 1 1 C -0.070323 2 C 1.185640 3 N -0.884869 4 C 0.404077 5 C -0.143142 6 C 0.014181 7 C -0.103535 8 C -0.009785 9 C -0.050159 10 C 0.081202 11 H 0.004334 12 H -0.022535 13 H -0.022535 14 H 0.022489 15 H 0.030196 16 H 0.029924 17 H 0.113091 18 H 0.017945 19 H 0.017945 20 H -0.011661 21 O -0.779740 22 H 0.177260 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.046094 2 C 1.185640 3 N -0.707609 4 C 0.404077 5 C -0.030050 6 C 0.044105 7 C -0.073339 8 C 0.012704 9 C -0.050159 10 C 0.040466 21 O -0.779740 Electronic spatial extent (au): = 1985.2927 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.8916 Y= 0.0439 Z= 0.0000 Tot= 3.8919 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.1013 YY= -60.6847 ZZ= -69.0928 XY= -7.4554 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1417 YY= 4.2749 ZZ= -4.1332 XY= -7.4554 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.0197 YYY= -13.8002 ZZZ= 0.0000 XYY= 16.3271 XXY= 15.0494 XXZ= 0.0000 XZZ= 0.7278 YZZ= -13.9321 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -748.9181 YYYY= -1735.1366 ZZZZ= -91.1506 XXXY= -55.5168 XXXZ= 0.0000 YYYX= -60.9617 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -450.8336 XXZZ= -148.2664 YYZZ= -337.5766 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -4.1250 N-N= 5.809557513717D+02 E-N=-2.278357448076D+03 KE= 4.777081837516D+02 Symmetry A' KE= 4.601553920149D+02 Symmetry A" KE= 1.755279173667D+01 Exact polarizability: 129.493 -0.803 162.385 -0.000 -0.000 72.038 Approx polarizability: 209.590 3.400 227.655 -0.000 -0.000 113.615 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 --- -2.0644 0.0006 0.0006 0.0006 3.2195 6.0205 Low frequencies --- 32.5101 43.3659 88.0430 Diagonal vibrational polarizability: 3.9019850 19.2587193 219.0954041 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 32.5049 43.3594 88.0422 Red. masses -- 5.2181 1.1807 2.5139 Frc consts -- 0.0032 0.0013 0.0115 IR Inten -- 7.8990 0.3129 0.7406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.19 -0.00 0.00 -0.07 -0.00 -0.00 0.20 2 6 0.00 0.00 0.05 -0.00 0.00 0.02 -0.00 0.00 0.01 3 7 -0.00 0.00 -0.17 0.00 0.00 0.06 0.00 -0.00 -0.14 4 6 -0.00 0.00 -0.09 0.00 0.00 0.03 0.00 -0.00 -0.12 5 6 -0.00 0.00 -0.17 0.00 -0.00 0.04 0.00 -0.00 -0.12 6 6 -0.00 0.00 -0.12 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 7 6 0.00 -0.00 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 0.15 8 6 0.00 -0.00 0.08 -0.00 0.00 -0.04 -0.00 0.00 0.11 9 6 0.00 -0.00 0.04 0.00 0.00 -0.00 0.00 0.00 -0.03 10 6 0.00 -0.00 0.14 0.00 -0.00 -0.00 0.00 0.00 -0.08 11 1 0.00 -0.00 0.29 0.00 -0.00 -0.04 0.00 0.00 -0.04 12 1 -0.09 -0.09 0.11 0.01 0.03 0.01 0.02 -0.06 -0.13 13 1 0.09 0.09 0.11 -0.01 -0.03 0.01 -0.02 0.06 -0.13 14 1 0.00 -0.00 0.18 -0.00 0.00 -0.07 -0.00 0.00 0.19 15 1 0.00 0.00 0.04 -0.00 -0.00 -0.07 -0.00 -0.00 0.27 16 1 -0.00 0.00 -0.18 -0.00 -0.00 0.00 -0.00 -0.00 0.02 17 1 -0.00 0.00 -0.25 0.00 -0.00 0.07 0.00 -0.00 -0.21 18 1 0.05 -0.14 -0.27 -0.39 -0.28 -0.39 -0.35 -0.06 0.04 19 1 -0.05 0.14 -0.27 0.39 0.28 -0.39 0.35 0.06 0.04 20 1 0.00 -0.00 -0.25 -0.00 -0.00 0.44 -0.00 -0.00 0.64 21 8 0.00 0.00 0.40 -0.00 0.00 0.01 -0.00 0.00 -0.02 22 1 -0.00 0.00 -0.40 0.00 -0.00 0.07 0.00 -0.00 -0.07 4 5 6 A' A" A" Frequencies -- 164.3921 182.5706 189.4052 Red. masses -- 3.8696 3.0141 1.0656 Frc consts -- 0.0616 0.0592 0.0225 IR Inten -- 5.1960 1.1334 0.0269 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 0.09 0.00 0.00 0.00 0.06 0.00 0.00 0.02 2 6 0.01 -0.04 0.00 -0.00 0.00 -0.05 -0.00 0.00 -0.01 3 7 -0.11 0.04 -0.00 -0.00 0.00 -0.19 -0.00 0.00 -0.02 4 6 -0.12 0.04 -0.00 -0.00 0.00 -0.08 0.00 0.00 0.01 5 6 -0.09 0.12 -0.00 -0.00 -0.00 0.11 0.00 -0.00 0.04 6 6 0.02 0.15 -0.00 -0.00 -0.00 0.18 -0.00 -0.00 0.01 7 6 0.09 0.08 0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.04 8 6 0.06 -0.01 0.00 0.00 -0.00 -0.16 0.00 -0.00 -0.02 9 6 -0.05 -0.04 -0.00 0.00 -0.00 -0.09 0.00 0.00 0.01 10 6 -0.10 -0.19 -0.00 0.00 -0.00 0.21 0.00 0.00 0.00 11 1 -0.00 -0.26 -0.00 0.00 -0.00 0.14 0.00 0.00 0.58 12 1 -0.16 -0.21 0.00 -0.18 0.19 0.39 -0.12 -0.48 -0.28 13 1 -0.16 -0.21 -0.00 0.18 -0.19 0.39 0.12 0.48 -0.28 14 1 0.12 -0.07 0.00 0.00 0.00 -0.24 0.00 -0.00 -0.03 15 1 0.16 0.09 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 -0.07 16 1 0.04 0.24 -0.00 -0.00 0.00 0.36 -0.00 -0.00 0.03 17 1 -0.14 0.16 -0.00 -0.00 -0.00 0.21 0.00 -0.00 0.07 18 1 0.35 0.03 0.00 -0.10 0.04 0.05 -0.03 0.01 0.01 19 1 0.35 0.03 -0.00 0.10 -0.04 0.05 0.03 -0.01 0.01 20 1 0.22 0.28 0.00 0.00 0.00 0.18 0.00 0.00 0.05 21 8 0.01 -0.19 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 22 1 -0.11 0.10 0.00 -0.00 0.00 -0.25 -0.00 -0.00 -0.04 7 8 9 A' A" A' Frequencies -- 282.2535 289.0043 344.8169 Red. masses -- 4.7942 3.7639 3.7971 Frc consts -- 0.2250 0.1852 0.2660 IR Inten -- 2.2138 1.6483 0.8888 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.11 0.00 -0.00 0.00 -0.05 0.10 0.27 -0.00 2 6 0.11 0.14 -0.00 0.00 0.00 0.08 -0.16 0.09 0.00 3 7 0.12 0.07 -0.00 0.00 0.00 0.24 -0.10 0.03 0.00 4 6 -0.03 -0.01 0.00 -0.00 -0.00 -0.14 0.06 0.01 -0.00 5 6 -0.05 -0.08 0.00 -0.00 -0.00 -0.20 0.05 -0.10 -0.00 6 6 -0.05 -0.08 -0.00 -0.00 -0.00 0.09 -0.02 -0.14 -0.00 7 6 -0.05 -0.08 -0.00 -0.00 -0.00 0.18 -0.02 -0.14 0.00 8 6 -0.03 -0.05 0.00 -0.00 -0.00 -0.14 0.01 -0.06 -0.00 9 6 -0.04 -0.04 0.00 -0.00 -0.00 -0.22 0.10 -0.03 -0.00 10 6 -0.13 -0.30 -0.00 -0.00 -0.00 0.06 0.13 0.01 0.00 11 1 0.07 -0.45 -0.00 0.00 -0.00 0.36 0.09 0.04 0.00 12 1 -0.26 -0.36 0.00 -0.25 -0.09 0.08 0.16 0.02 -0.00 13 1 -0.26 -0.36 -0.00 0.25 0.09 0.08 0.16 0.02 0.00 14 1 -0.04 -0.03 0.00 -0.00 -0.00 -0.15 -0.05 0.01 0.00 15 1 -0.06 -0.09 -0.00 -0.00 -0.00 0.47 -0.05 -0.14 0.00 16 1 -0.05 -0.08 -0.00 -0.00 -0.00 0.27 -0.02 -0.16 -0.00 17 1 -0.04 -0.09 0.00 -0.00 -0.00 -0.22 0.12 -0.17 -0.00 18 1 0.01 0.12 0.00 0.10 -0.07 -0.06 0.29 0.18 0.00 19 1 0.01 0.12 -0.00 -0.10 0.07 -0.06 0.29 0.18 -0.00 20 1 0.03 0.07 0.00 0.00 -0.00 -0.17 0.07 0.59 -0.00 21 8 0.11 0.30 -0.00 0.00 0.00 -0.01 -0.17 0.00 -0.00 22 1 0.12 0.12 -0.00 0.00 0.00 0.21 -0.12 -0.08 -0.00 10 11 12 A' A" A" Frequencies -- 428.9490 449.5626 506.5209 Red. masses -- 3.3298 2.9931 1.2536 Frc consts -- 0.3610 0.3564 0.1895 IR Inten -- 0.9401 2.9621 49.1014 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.03 -0.01 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.09 3 7 -0.01 -0.04 0.00 -0.00 0.00 -0.05 0.00 -0.00 -0.10 4 6 -0.13 -0.11 -0.00 -0.00 0.00 0.14 0.00 -0.00 -0.04 5 6 -0.13 0.01 0.00 -0.00 -0.00 -0.20 0.00 -0.00 0.00 6 6 0.02 0.06 -0.00 -0.00 0.00 0.14 0.00 -0.00 0.02 7 6 0.10 -0.04 0.00 0.00 -0.00 0.03 0.00 0.00 -0.03 8 6 0.03 -0.18 0.00 0.00 -0.00 -0.18 0.00 0.00 0.02 9 6 -0.08 -0.17 -0.00 0.00 -0.00 0.25 -0.00 0.00 0.00 10 6 0.01 0.16 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 11 1 -0.31 0.40 -0.00 -0.00 0.00 -0.11 -0.00 0.00 0.03 12 1 0.23 0.27 0.00 0.22 -0.06 -0.11 0.02 -0.01 -0.00 13 1 0.23 0.27 -0.00 -0.22 0.06 -0.11 -0.02 0.01 -0.00 14 1 0.11 -0.27 0.00 0.00 -0.00 -0.58 0.00 -0.00 0.04 15 1 0.23 -0.01 0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.06 16 1 0.05 0.17 -0.00 0.00 0.00 0.22 0.00 -0.00 0.07 17 1 -0.21 0.11 0.00 -0.00 0.00 -0.55 0.00 0.00 0.04 18 1 0.14 -0.02 0.00 -0.01 0.02 0.01 0.08 -0.13 -0.07 19 1 0.14 -0.02 -0.00 0.01 -0.02 0.01 -0.08 0.13 -0.07 20 1 0.06 0.12 0.00 0.00 0.00 0.02 0.00 0.00 -0.14 21 8 0.03 0.17 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 22 1 0.01 0.06 -0.00 -0.00 0.00 0.04 0.00 -0.00 0.94 13 14 15 A' A" A' Frequencies -- 528.6540 547.9907 566.5892 Red. masses -- 4.2596 3.3556 4.7194 Frc consts -- 0.7014 0.5937 0.8926 IR Inten -- 10.7312 1.3098 6.2089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.00 -0.00 0.00 0.00 0.13 -0.16 0.00 2 6 0.11 0.09 0.00 0.00 0.00 -0.06 -0.05 -0.12 0.00 3 7 -0.04 0.16 -0.00 0.00 0.00 -0.11 -0.03 -0.11 -0.00 4 6 -0.07 0.12 -0.00 -0.00 0.00 0.26 0.06 -0.01 0.00 5 6 -0.14 0.06 -0.00 -0.00 -0.00 0.09 0.06 0.17 0.00 6 6 -0.19 0.04 0.00 -0.00 -0.00 -0.19 -0.18 0.14 -0.00 7 6 -0.03 -0.13 -0.00 0.00 -0.00 0.22 -0.16 0.10 0.00 8 6 -0.00 -0.12 0.00 0.00 -0.00 -0.14 -0.15 -0.04 -0.00 9 6 0.12 -0.07 0.00 -0.00 -0.00 -0.12 0.11 -0.03 -0.00 10 6 0.24 -0.05 -0.00 0.00 0.00 0.01 0.21 -0.10 -0.00 11 1 0.15 0.02 -0.00 -0.00 0.00 0.13 0.28 -0.15 0.00 12 1 0.31 -0.02 0.00 -0.16 0.03 0.08 0.16 -0.12 -0.00 13 1 0.31 -0.02 -0.00 0.16 -0.03 0.08 0.16 -0.12 0.00 14 1 -0.09 -0.03 0.00 0.00 -0.00 -0.30 -0.21 0.03 -0.00 15 1 0.11 -0.10 -0.00 0.00 -0.00 0.41 -0.02 0.14 0.00 16 1 -0.16 0.15 0.00 0.00 0.00 -0.55 -0.22 0.00 -0.00 17 1 -0.05 -0.04 0.00 -0.00 -0.00 -0.08 0.08 0.15 -0.00 18 1 -0.33 0.12 -0.01 -0.05 0.07 0.03 0.31 -0.24 0.01 19 1 -0.33 0.12 0.01 0.05 -0.07 0.03 0.31 -0.24 -0.01 20 1 -0.07 -0.33 -0.00 -0.00 -0.00 0.06 0.10 0.12 -0.00 21 8 0.11 -0.13 -0.00 0.00 -0.00 0.03 -0.05 0.17 -0.00 22 1 -0.02 0.25 0.00 0.00 0.00 0.35 -0.03 -0.11 0.00 16 17 18 A" A' A" Frequencies -- 628.1021 664.4625 731.4977 Red. masses -- 2.3388 5.4474 3.0238 Frc consts -- 0.5436 1.4170 0.9533 IR Inten -- 2.2500 1.4026 4.5303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.02 -0.12 0.26 0.00 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.29 0.03 0.08 0.00 0.00 -0.00 0.01 3 7 -0.00 0.00 -0.08 0.15 -0.07 -0.00 0.00 0.00 -0.03 4 6 -0.00 0.00 0.03 0.12 -0.15 0.00 -0.00 0.00 0.24 5 6 -0.00 -0.00 0.03 0.21 0.12 0.00 0.00 0.00 -0.11 6 6 0.00 -0.00 -0.03 -0.00 0.12 -0.00 -0.00 0.00 0.17 7 6 0.00 -0.00 0.04 -0.09 0.17 0.00 -0.00 0.00 -0.11 8 6 0.00 0.00 -0.02 -0.21 -0.20 -0.00 -0.00 -0.00 0.15 9 6 -0.00 0.00 0.01 -0.06 -0.16 0.00 0.00 -0.00 -0.22 10 6 -0.00 0.00 0.00 -0.06 -0.02 0.00 -0.00 -0.00 -0.04 11 1 0.00 -0.00 -0.01 -0.16 0.05 -0.00 -0.00 -0.00 0.12 12 1 -0.01 0.01 0.01 0.00 0.01 0.00 -0.27 0.07 0.09 13 1 0.01 -0.01 0.01 0.00 0.01 -0.00 0.27 -0.07 0.09 14 1 0.00 0.00 -0.09 -0.11 -0.31 -0.00 0.00 -0.00 0.16 15 1 -0.00 -0.00 0.02 0.13 0.22 0.00 0.00 0.00 -0.49 16 1 0.00 0.00 -0.16 -0.08 -0.13 -0.00 -0.00 -0.00 -0.11 17 1 -0.00 -0.00 -0.06 0.14 0.19 -0.00 0.00 -0.00 -0.58 18 1 0.22 -0.38 -0.15 -0.21 0.29 -0.01 0.00 -0.00 -0.00 19 1 -0.22 0.38 -0.15 -0.21 0.29 0.01 -0.00 0.00 -0.00 20 1 0.00 -0.00 -0.23 -0.11 0.13 -0.00 -0.00 0.00 0.00 21 8 -0.00 0.00 -0.12 0.03 -0.14 -0.00 0.00 -0.00 -0.00 22 1 -0.00 0.00 -0.60 0.13 -0.15 -0.00 0.00 0.00 -0.06 19 20 21 A" A' A' Frequencies -- 765.9940 793.5687 849.6107 Red. masses -- 1.3250 4.6484 4.4239 Frc consts -- 0.4581 1.7247 1.8815 IR Inten -- 60.9004 0.0353 0.7085 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.07 0.14 -0.00 -0.07 0.07 -0.00 2 6 -0.00 0.00 0.01 0.01 -0.04 0.00 -0.04 -0.06 0.00 3 7 -0.00 0.00 -0.03 0.11 -0.13 0.00 0.27 -0.16 0.00 4 6 0.00 0.00 0.11 -0.12 -0.15 0.00 0.06 0.01 -0.00 5 6 0.00 0.00 -0.05 -0.23 -0.15 -0.00 -0.11 0.07 -0.00 6 6 -0.00 -0.00 -0.04 0.09 -0.01 -0.00 -0.25 0.11 -0.00 7 6 0.00 -0.00 -0.10 -0.04 0.20 -0.00 0.07 -0.19 0.00 8 6 0.00 -0.00 -0.03 0.00 0.19 -0.00 0.13 0.04 0.00 9 6 0.00 0.00 -0.01 -0.05 0.03 -0.00 0.05 0.08 -0.00 10 6 -0.00 0.00 0.00 0.25 -0.08 0.00 -0.08 0.06 0.00 11 1 -0.00 0.00 -0.03 0.25 -0.08 -0.00 0.09 -0.07 0.00 12 1 0.02 -0.00 -0.01 0.28 -0.06 0.00 -0.22 -0.01 -0.01 13 1 -0.02 0.00 -0.01 0.28 -0.06 -0.00 -0.22 -0.01 0.01 14 1 -0.00 -0.00 0.48 0.05 0.14 0.00 0.02 0.17 -0.00 15 1 0.00 -0.00 0.64 -0.28 0.16 0.00 0.24 -0.15 -0.00 16 1 -0.00 -0.00 0.55 0.11 0.06 0.00 -0.18 0.39 0.00 17 1 0.00 -0.00 0.19 -0.43 0.05 0.00 -0.05 -0.00 0.00 18 1 0.01 -0.01 -0.00 -0.03 0.12 0.00 0.13 -0.00 0.02 19 1 -0.01 0.01 -0.00 -0.03 0.12 -0.00 0.13 -0.00 -0.02 20 1 0.00 -0.00 -0.00 -0.08 0.23 -0.00 -0.10 0.38 -0.00 21 8 -0.00 0.00 -0.01 0.01 -0.03 -0.00 -0.06 -0.05 -0.00 22 1 -0.00 0.00 -0.05 0.12 -0.08 -0.00 0.25 -0.25 -0.00 22 23 24 A" A" A' Frequencies -- 883.1437 954.0840 962.4826 Red. masses -- 1.3118 1.3571 5.4105 Frc consts -- 0.6028 0.7278 2.9530 IR Inten -- 1.2785 2.7881 4.2623 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 0.07 -0.20 0.00 2 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.12 0.19 -0.00 3 7 0.00 -0.00 0.01 -0.00 -0.00 -0.01 0.32 0.20 -0.00 4 6 0.00 0.00 -0.05 0.00 -0.00 0.04 0.02 0.09 0.00 5 6 -0.00 0.00 0.09 -0.00 -0.00 -0.09 -0.09 -0.07 -0.00 6 6 -0.00 0.00 0.07 0.00 0.00 0.01 0.05 -0.01 -0.00 7 6 0.00 -0.00 -0.04 -0.00 -0.00 0.10 0.01 0.09 0.00 8 6 0.00 0.00 -0.10 -0.00 -0.00 -0.10 -0.07 -0.07 -0.00 9 6 -0.00 -0.00 0.02 0.00 0.00 -0.01 -0.04 -0.05 -0.00 10 6 0.00 -0.00 0.02 -0.00 0.00 0.02 0.01 -0.08 0.00 11 1 -0.00 0.00 -0.06 0.00 -0.00 -0.06 -0.28 0.13 -0.00 12 1 0.10 -0.04 -0.04 0.09 -0.04 -0.03 0.23 0.06 0.03 13 1 -0.10 0.04 -0.04 -0.09 0.04 -0.03 0.23 0.06 -0.03 14 1 0.00 0.00 0.60 -0.00 0.00 0.60 0.01 -0.17 0.00 15 1 0.00 -0.00 0.23 0.00 0.00 -0.59 0.06 0.11 -0.00 16 1 -0.00 0.00 -0.48 0.00 0.00 -0.06 0.06 0.01 0.00 17 1 0.00 -0.00 -0.55 -0.00 0.00 0.48 -0.12 -0.03 0.00 18 1 -0.00 0.00 0.00 -0.00 0.01 0.00 0.21 -0.27 0.01 19 1 0.00 -0.00 0.00 0.00 -0.01 0.00 0.21 -0.27 -0.01 20 1 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.08 -0.12 -0.00 21 8 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.22 -0.08 0.00 22 1 0.00 -0.00 0.03 -0.00 0.00 -0.02 0.32 0.14 0.00 25 26 27 A" A' A' Frequencies -- 993.8016 1005.5647 1016.1190 Red. masses -- 1.2937 1.5701 1.6383 Frc consts -- 0.7528 0.9354 0.9966 IR Inten -- 0.7993 3.0022 19.5320 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 -0.16 -0.03 -0.00 2 6 0.00 0.00 -0.00 -0.01 0.03 -0.00 0.02 -0.08 0.00 3 7 -0.00 -0.00 0.01 0.01 0.01 0.00 0.01 0.07 -0.00 4 6 0.00 -0.00 -0.01 -0.01 -0.02 -0.00 -0.02 0.05 -0.00 5 6 0.00 0.00 0.09 -0.05 -0.04 0.00 0.01 0.01 0.00 6 6 -0.00 0.00 -0.11 0.07 0.02 -0.00 0.06 -0.02 -0.00 7 6 0.00 -0.00 0.07 0.01 -0.00 0.00 -0.00 -0.01 0.00 8 6 0.00 0.00 -0.02 -0.08 -0.10 -0.00 -0.05 -0.05 -0.00 9 6 -0.00 -0.00 -0.00 0.02 0.04 0.00 0.00 0.01 0.00 10 6 -0.00 -0.00 -0.00 0.05 0.13 -0.00 0.01 0.01 0.00 11 1 -0.00 0.00 0.01 0.62 -0.30 0.00 0.07 -0.04 -0.00 12 1 -0.02 0.01 0.01 -0.40 -0.14 -0.05 -0.04 -0.02 -0.00 13 1 0.02 -0.01 0.01 -0.40 -0.14 0.05 -0.04 -0.02 0.00 14 1 0.00 0.00 0.17 -0.08 -0.11 0.00 -0.05 -0.04 0.00 15 1 -0.00 -0.00 -0.39 0.13 0.02 -0.00 -0.00 -0.01 -0.00 16 1 -0.00 -0.00 0.67 0.10 0.11 0.00 0.06 -0.02 0.00 17 1 0.00 -0.00 -0.58 -0.13 0.05 -0.00 0.00 0.02 -0.00 18 1 0.00 -0.01 -0.00 -0.05 0.02 -0.01 0.33 -0.17 0.07 19 1 -0.00 0.01 -0.00 -0.05 0.02 0.01 0.33 -0.17 -0.07 20 1 0.00 -0.00 -0.01 0.05 -0.15 -0.00 -0.24 0.73 0.00 21 8 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.06 -0.01 -0.00 22 1 -0.00 -0.00 0.01 0.00 -0.04 0.00 0.04 0.24 0.00 28 29 30 A" A" A' Frequencies -- 1051.0781 1060.5945 1071.3491 Red. masses -- 1.6931 1.5076 2.1323 Frc consts -- 1.1021 0.9992 1.4420 IR Inten -- 5.3628 1.3471 12.5637 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.17 0.00 -0.00 0.00 -0.02 -0.01 -0.00 2 6 -0.00 0.00 0.18 0.00 0.00 -0.00 0.01 -0.00 0.00 3 7 0.00 -0.00 -0.02 -0.00 -0.00 -0.00 -0.03 0.02 -0.00 4 6 -0.00 -0.00 -0.01 0.00 0.00 0.02 0.03 0.02 -0.00 5 6 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.03 -0.15 0.00 6 6 0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.15 0.00 -0.00 7 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.19 0.00 8 6 0.00 -0.00 0.00 0.00 -0.00 0.04 0.09 -0.04 -0.00 9 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.14 0.04 -0.02 0.00 10 6 -0.00 0.00 0.00 0.00 0.00 0.15 -0.02 0.04 -0.00 11 1 -0.00 0.00 -0.01 0.00 -0.00 -0.31 0.08 -0.04 0.00 12 1 0.01 -0.00 -0.00 0.56 -0.24 -0.18 -0.11 -0.02 -0.01 13 1 -0.01 0.00 -0.00 -0.56 0.24 -0.18 -0.11 -0.02 0.01 14 1 0.00 -0.00 -0.01 0.00 -0.00 -0.19 0.38 -0.34 0.00 15 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.30 0.27 0.00 16 1 0.00 0.00 0.01 -0.00 -0.00 0.04 -0.22 -0.18 0.00 17 1 -0.00 0.00 -0.02 0.00 -0.00 -0.06 0.29 -0.50 -0.00 18 1 -0.19 0.58 0.17 0.00 -0.01 -0.00 0.05 -0.02 0.01 19 1 0.19 -0.58 0.17 -0.00 0.01 -0.00 0.05 -0.02 -0.01 20 1 0.00 -0.00 0.37 0.00 -0.00 -0.01 -0.03 0.09 0.00 21 8 -0.00 0.00 -0.03 -0.00 0.00 0.00 0.02 0.01 -0.00 22 1 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.04 -0.01 0.00 31 32 33 A' A' A' Frequencies -- 1137.8658 1187.5511 1207.4645 Red. masses -- 1.9102 1.1335 2.2442 Frc consts -- 1.4572 0.9419 1.9278 IR Inten -- 3.0340 0.4595 1.1678 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.02 -0.00 2 6 -0.01 0.05 0.00 -0.00 0.00 0.00 -0.00 -0.04 -0.00 3 7 0.03 0.05 -0.00 -0.00 0.01 -0.00 0.01 -0.03 0.00 4 6 -0.07 -0.10 -0.00 -0.00 -0.03 0.00 0.05 0.10 -0.00 5 6 0.08 0.10 -0.00 -0.01 0.02 -0.00 -0.12 0.04 0.00 6 6 -0.06 -0.03 0.00 -0.03 -0.05 0.00 0.04 -0.06 -0.00 7 6 -0.05 -0.03 0.00 0.07 0.00 -0.00 -0.05 0.07 -0.00 8 6 0.14 0.03 -0.00 -0.02 0.03 0.00 0.04 -0.06 -0.00 9 6 -0.09 -0.03 0.00 -0.02 0.01 0.00 0.23 -0.05 -0.00 10 6 0.05 0.05 -0.00 0.01 -0.00 -0.00 -0.09 0.02 -0.00 11 1 0.30 -0.13 -0.00 0.02 -0.01 0.00 -0.20 0.09 0.00 12 1 -0.08 -0.06 -0.03 0.02 -0.00 -0.00 -0.13 0.04 0.02 13 1 -0.08 -0.06 0.03 0.02 -0.00 0.00 -0.13 0.04 -0.02 14 1 0.40 -0.25 0.00 -0.23 0.26 -0.00 0.10 -0.11 -0.00 15 1 -0.39 -0.10 -0.00 0.66 0.13 -0.00 -0.37 0.01 0.00 16 1 -0.19 -0.46 -0.00 -0.17 -0.55 -0.00 -0.07 -0.43 0.00 17 1 -0.10 0.31 0.00 -0.20 0.22 -0.00 -0.49 0.43 -0.00 18 1 0.04 -0.04 0.01 0.00 -0.00 0.00 -0.03 0.03 -0.01 19 1 0.04 -0.04 -0.01 0.00 -0.00 -0.00 -0.03 0.03 0.01 20 1 -0.00 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.02 -0.00 21 8 -0.02 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.01 0.00 22 1 0.05 0.19 0.00 0.00 0.03 0.00 -0.02 -0.18 0.00 34 35 36 A' A' A' Frequencies -- 1235.5687 1271.7877 1322.9928 Red. masses -- 3.1149 2.5622 1.6124 Frc consts -- 2.8017 2.4417 1.6628 IR Inten -- 41.2686 105.6262 53.4334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.10 -0.00 0.03 0.02 -0.00 -0.01 -0.00 0.00 2 6 0.01 0.29 0.00 -0.02 -0.13 -0.00 0.02 0.05 -0.00 3 7 -0.10 0.01 -0.00 0.03 0.12 0.00 0.03 -0.06 -0.00 4 6 0.08 -0.20 -0.00 -0.06 -0.18 -0.00 -0.13 0.06 -0.00 5 6 -0.01 -0.05 0.00 0.06 -0.10 0.00 -0.01 0.05 -0.00 6 6 -0.05 0.05 0.00 -0.01 0.09 -0.00 0.05 0.02 0.00 7 6 -0.01 0.01 -0.00 -0.08 0.02 -0.00 0.02 0.03 0.00 8 6 0.03 0.06 0.00 0.08 -0.02 -0.00 0.04 -0.01 0.00 9 6 0.09 -0.07 -0.00 0.16 -0.00 0.00 0.03 -0.11 0.00 10 6 -0.04 0.02 0.00 -0.06 0.01 0.00 0.01 0.04 -0.00 11 1 -0.04 0.02 -0.00 -0.08 0.02 -0.00 0.03 0.01 0.00 12 1 -0.07 -0.01 -0.01 -0.04 0.03 0.01 -0.13 -0.06 -0.03 13 1 -0.07 -0.01 0.01 -0.04 0.03 -0.01 -0.13 -0.06 0.03 14 1 -0.21 0.33 0.00 -0.30 0.41 -0.00 -0.39 0.47 -0.00 15 1 -0.08 0.00 -0.00 0.01 0.05 0.00 -0.23 -0.02 -0.00 16 1 0.02 0.30 -0.00 -0.00 0.15 0.00 -0.05 -0.34 -0.00 17 1 -0.22 0.16 -0.00 -0.07 0.04 -0.00 0.43 -0.41 0.00 18 1 0.33 -0.17 0.08 -0.16 0.05 -0.04 0.05 -0.02 0.01 19 1 0.33 -0.17 -0.08 -0.16 0.05 0.04 0.05 -0.02 -0.01 20 1 -0.05 0.09 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.00 21 8 0.07 -0.04 -0.00 -0.05 0.01 0.00 -0.02 -0.01 0.00 22 1 -0.18 -0.38 0.00 0.13 0.69 -0.00 0.04 -0.04 0.00 37 38 39 A' A' A' Frequencies -- 1332.3623 1400.7879 1416.0482 Red. masses -- 4.8136 1.2377 1.2629 Frc consts -- 5.0346 1.4309 1.4920 IR Inten -- 73.1712 35.2118 6.0103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 0.05 -0.13 0.00 -0.00 -0.00 0.00 2 6 0.01 0.13 -0.00 0.00 0.03 0.00 0.00 0.01 0.00 3 7 0.01 -0.13 0.00 -0.00 -0.01 -0.00 -0.00 -0.02 0.00 4 6 -0.25 0.05 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 5 6 0.12 -0.12 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 6 6 0.09 0.16 -0.00 0.00 0.01 0.00 0.01 0.01 0.00 7 6 -0.19 -0.07 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 8 6 0.09 -0.17 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 9 6 0.06 0.31 0.00 0.00 0.00 0.00 0.03 0.01 -0.00 10 6 0.01 -0.08 0.00 0.00 -0.00 0.00 -0.14 0.04 0.00 11 1 -0.23 0.11 -0.00 -0.00 0.00 0.00 0.41 -0.35 0.00 12 1 0.10 0.16 0.12 -0.00 0.01 0.00 0.53 -0.06 -0.24 13 1 0.10 0.16 -0.12 -0.00 0.01 -0.00 0.53 -0.06 0.24 14 1 0.11 -0.19 0.00 -0.00 0.00 0.00 -0.01 -0.00 0.00 15 1 0.36 0.05 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 0.00 16 1 -0.06 -0.36 -0.00 -0.00 -0.02 0.00 -0.01 -0.05 0.00 17 1 -0.09 0.11 0.00 -0.01 0.00 0.00 0.02 -0.03 -0.00 18 1 0.15 -0.06 0.02 -0.20 0.50 0.31 0.01 0.00 0.01 19 1 0.15 -0.06 -0.02 -0.20 0.50 -0.31 0.01 0.00 -0.01 20 1 0.00 -0.08 0.00 -0.02 0.46 -0.00 0.00 -0.01 -0.00 21 8 0.02 -0.02 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 22 1 -0.03 -0.31 -0.00 -0.00 -0.03 0.00 0.01 0.02 0.00 40 41 42 A" A' A' Frequencies -- 1471.2109 1480.8204 1483.3634 Red. masses -- 1.0442 1.6707 1.5754 Frc consts -- 1.3317 2.1585 2.0423 IR Inten -- 7.0041 24.2528 135.9740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.01 -0.00 -0.00 -0.03 -0.00 -0.00 2 6 -0.00 -0.00 -0.03 -0.01 0.00 -0.00 0.04 0.05 -0.00 3 7 0.00 0.00 0.00 -0.02 0.03 -0.00 -0.01 -0.08 -0.00 4 6 -0.00 0.00 0.00 0.07 -0.08 0.00 -0.04 -0.04 0.00 5 6 0.00 0.00 -0.00 -0.07 -0.00 0.00 -0.03 0.09 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.10 -0.00 0.02 -0.08 -0.00 7 6 0.00 0.00 -0.00 0.12 -0.01 0.00 -0.01 -0.01 0.00 8 6 -0.00 0.00 -0.00 -0.04 -0.05 -0.00 -0.06 0.07 -0.00 9 6 -0.00 -0.00 -0.00 -0.02 0.09 0.00 0.10 -0.01 -0.00 10 6 0.00 0.00 -0.00 -0.01 -0.06 0.00 -0.03 -0.03 -0.00 11 1 -0.00 0.00 0.03 0.15 -0.15 -0.00 0.13 -0.13 0.00 12 1 0.02 0.01 0.00 0.02 0.35 0.25 -0.06 0.32 0.24 13 1 -0.02 -0.01 0.00 0.02 0.35 -0.25 -0.06 0.32 -0.24 14 1 0.00 -0.00 0.00 -0.10 -0.01 -0.00 0.21 -0.21 -0.00 15 1 0.00 0.00 0.00 -0.42 -0.14 -0.00 0.21 0.04 0.00 16 1 0.00 0.00 -0.00 -0.17 -0.43 0.00 0.08 0.11 0.00 17 1 0.00 0.00 -0.00 0.09 -0.19 -0.00 0.16 -0.11 -0.00 18 1 0.48 -0.12 0.05 -0.09 -0.07 -0.07 0.18 0.08 0.12 19 1 -0.48 0.12 0.05 -0.09 -0.07 0.07 0.18 0.08 -0.12 20 1 0.00 -0.00 0.71 -0.00 0.11 0.00 0.01 -0.20 0.00 21 8 -0.00 0.00 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 22 1 -0.00 -0.00 0.02 -0.02 -0.01 -0.00 0.10 0.49 0.00 43 44 45 A' A" A' Frequencies -- 1490.8564 1493.2574 1519.3607 Red. masses -- 1.1820 1.0424 1.5094 Frc consts -- 1.5479 1.3695 2.0529 IR Inten -- 27.7815 7.3632 22.1548 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 0.00 0.07 -0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 3 7 -0.00 -0.04 -0.00 -0.00 0.00 0.00 0.01 0.00 -0.00 4 6 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.01 0.09 -0.00 5 6 0.00 0.02 -0.00 0.00 -0.00 0.00 0.07 -0.05 -0.00 6 6 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.04 -0.05 0.00 7 6 -0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.05 -0.00 8 6 -0.01 0.03 -0.00 0.00 -0.00 0.00 0.09 -0.05 0.00 9 6 0.03 -0.02 -0.00 -0.00 0.00 -0.02 -0.08 -0.07 -0.00 10 6 -0.01 0.00 -0.00 0.00 -0.00 -0.05 -0.01 -0.02 -0.00 11 1 0.02 -0.02 0.00 -0.00 0.00 0.71 0.35 -0.27 0.00 12 1 -0.01 0.04 0.03 0.40 0.29 0.05 0.00 0.40 0.26 13 1 -0.01 0.04 -0.03 -0.40 -0.29 0.05 0.00 0.40 -0.26 14 1 0.07 -0.05 0.00 -0.00 0.00 0.01 -0.20 0.27 -0.00 15 1 0.14 0.03 -0.00 -0.00 -0.00 -0.00 0.00 0.07 -0.00 16 1 0.05 0.09 0.00 -0.00 -0.00 0.00 0.05 0.27 -0.00 17 1 0.03 -0.00 0.00 -0.00 0.00 -0.00 -0.18 0.23 0.00 18 1 -0.39 -0.29 -0.32 -0.02 0.00 -0.00 0.00 0.01 0.01 19 1 -0.39 -0.29 0.32 0.02 -0.00 -0.00 0.00 0.01 -0.01 20 1 -0.02 0.51 0.00 0.00 -0.00 -0.03 0.00 -0.01 0.00 21 8 0.01 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 22 1 0.01 0.06 -0.00 -0.00 -0.00 -0.03 -0.02 -0.18 0.00 46 47 48 A' A' A' Frequencies -- 1559.1672 1625.4469 1646.1442 Red. masses -- 2.0409 4.7126 5.1144 Frc consts -- 2.9232 7.3359 8.1654 IR Inten -- 294.1165 81.3410 1.2252 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 -0.00 2 6 0.05 0.09 -0.00 0.06 0.02 -0.00 0.01 0.04 0.00 3 7 -0.04 -0.15 -0.00 -0.05 -0.07 -0.00 -0.05 -0.06 -0.00 4 6 0.02 0.08 -0.00 0.20 0.14 -0.00 0.25 -0.07 0.00 5 6 0.07 -0.08 0.00 -0.05 -0.16 -0.00 -0.20 0.19 0.00 6 6 -0.09 -0.02 -0.00 0.13 0.29 0.00 0.08 -0.12 -0.00 7 6 0.13 0.06 -0.00 -0.18 -0.15 -0.00 -0.21 0.06 0.00 8 6 -0.02 -0.07 0.00 0.02 0.14 0.00 0.24 -0.21 -0.00 9 6 -0.03 0.05 0.00 -0.10 -0.22 -0.00 -0.16 0.15 -0.00 10 6 0.01 0.01 0.00 0.01 0.02 0.00 0.03 -0.01 -0.00 11 1 -0.09 0.08 -0.00 0.14 -0.08 -0.00 -0.08 0.06 0.00 12 1 0.00 -0.14 -0.09 -0.07 0.06 0.05 0.03 -0.09 -0.06 13 1 0.00 -0.14 0.09 -0.07 0.06 -0.05 0.03 -0.09 0.06 14 1 -0.16 0.08 -0.00 0.19 -0.04 -0.00 -0.27 0.33 -0.00 15 1 -0.34 -0.04 -0.00 0.26 -0.07 -0.00 0.19 0.16 -0.00 16 1 -0.07 0.08 0.00 -0.08 -0.43 0.00 0.16 0.08 0.00 17 1 -0.25 0.26 0.00 -0.21 -0.02 0.00 0.20 -0.26 -0.00 18 1 0.02 -0.04 -0.01 0.02 -0.02 -0.00 0.02 -0.01 0.00 19 1 0.02 -0.04 0.01 0.02 -0.02 0.00 0.02 -0.01 -0.00 20 1 -0.00 0.01 0.00 -0.01 -0.01 0.00 -0.00 -0.01 0.00 21 8 -0.03 -0.01 -0.00 -0.04 -0.00 -0.00 -0.00 -0.01 -0.00 22 1 0.12 0.73 -0.00 0.06 0.51 0.00 0.05 0.45 0.00 49 50 51 A' A' A" Frequencies -- 1744.0931 3000.8672 3039.4660 Red. masses -- 7.5337 1.0417 1.1003 Frc consts -- 13.5019 5.5267 5.9889 IR Inten -- 239.4474 31.0184 18.4292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.62 -0.05 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 7 -0.06 0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.01 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.01 0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 9 6 -0.01 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.04 0.04 -0.00 0.00 0.00 -0.09 11 1 -0.01 0.00 0.00 0.15 0.23 0.00 -0.00 -0.00 -0.02 12 1 0.01 0.00 -0.01 0.15 -0.36 0.56 0.16 -0.39 0.56 13 1 0.01 0.00 0.01 0.15 -0.36 -0.56 -0.16 0.39 0.56 14 1 -0.03 0.02 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 15 1 -0.02 0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 16 1 0.01 0.04 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 17 1 -0.07 0.09 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 18 1 0.01 -0.09 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 19 1 0.01 -0.09 0.05 0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 -0.05 0.22 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 8 -0.37 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 22 1 -0.16 -0.59 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 52 53 54 A' A' A' Frequencies -- 3040.6561 3104.8676 3111.1699 Red. masses -- 1.0352 1.0946 1.1030 Frc consts -- 5.6392 6.2169 6.2903 IR Inten -- 9.9411 13.8247 15.7496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.00 -0.00 -0.00 -0.00 -0.08 -0.05 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 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.00 0.00 0.00 -0.04 -0.08 -0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.56 0.78 -0.00 -0.01 -0.01 0.00 12 1 0.00 -0.00 0.00 -0.05 0.08 -0.15 0.00 -0.00 0.00 13 1 0.00 -0.00 -0.00 -0.05 0.08 0.15 0.00 -0.00 -0.00 14 1 -0.00 -0.00 0.00 -0.04 -0.03 0.00 0.00 0.00 -0.00 15 1 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 16 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 -0.15 -0.27 0.43 0.00 0.00 -0.01 0.11 0.24 -0.39 19 1 -0.15 -0.27 -0.43 0.00 0.00 0.01 0.11 0.24 0.39 20 1 0.66 0.08 -0.00 0.01 0.00 -0.00 0.74 0.08 0.00 21 8 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 0.01 -0.00 55 56 57 A" A' A' Frequencies -- 3112.5906 3156.7200 3169.8967 Red. masses -- 1.1007 1.0872 1.0893 Frc consts -- 6.2829 6.3830 6.4487 IR Inten -- 3.5279 7.6951 12.7007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 -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 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.07 0.02 0.00 7 6 -0.00 -0.00 0.00 -0.01 0.03 -0.00 0.01 -0.04 -0.00 8 6 -0.00 -0.00 -0.00 -0.06 -0.05 0.00 -0.02 -0.02 0.00 9 6 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.00 -0.00 -0.00 0.03 0.04 -0.00 0.01 0.01 -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 1 0.00 0.00 -0.00 0.65 0.60 0.00 0.28 0.26 0.00 15 1 -0.00 0.00 0.00 0.09 -0.41 0.00 -0.10 0.43 -0.00 16 1 0.00 -0.00 -0.00 -0.18 0.05 -0.00 0.77 -0.23 -0.00 17 1 -0.00 -0.00 -0.00 0.02 0.01 0.00 -0.05 -0.05 0.00 18 1 -0.20 -0.38 0.56 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 1 0.20 0.38 0.56 -0.00 -0.00 -0.00 0.00 0.00 0.00 20 1 0.00 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 8 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 58 59 60 A' A' A' Frequencies -- 3186.0972 3241.7278 3646.0571 Red. masses -- 1.0958 1.0920 1.0760 Frc consts -- 6.5542 6.7610 8.4274 IR Inten -- 18.3616 6.6874 28.6389 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 -0.07 0.01 -0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.06 -0.06 -0.00 0.00 -0.00 0.00 6 6 0.05 -0.01 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 7 6 0.01 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 0.01 0.01 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 1 0.19 0.17 -0.00 -0.01 -0.01 0.00 0.00 -0.00 0.00 15 1 -0.17 0.77 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 16 1 -0.52 0.15 -0.00 0.08 -0.03 -0.00 0.00 -0.00 0.00 17 1 0.04 0.04 -0.00 0.73 0.67 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 0.01 0.00 -0.00 21 8 -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 0.98 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 7 and mass 14.00307 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 149.08406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 872.487951 2359.457696 3209.545569 X 0.078376 0.996924 0.000000 Y 0.996924 -0.078376 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09927 0.03671 0.02699 Rotational constants (GHZ): 2.06850 0.76490 0.56230 Zero-point vibrational energy 477981.9 (Joules/Mol) 114.24042 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.77 62.38 126.67 236.52 262.68 (Kelvin) 272.51 406.10 415.81 496.11 617.16 646.82 728.77 760.62 788.44 815.20 903.70 956.01 1052.46 1102.09 1141.77 1222.40 1270.65 1372.71 1384.80 1429.86 1446.78 1461.97 1512.27 1525.96 1541.43 1637.14 1708.62 1737.27 1777.71 1829.82 1903.49 1916.97 2015.42 2037.38 2116.74 2130.57 2134.23 2145.01 2148.46 2186.02 2243.29 2338.66 2368.43 2509.36 4317.58 4373.11 4374.83 4467.21 4476.28 4478.32 4541.82 4560.77 4584.08 4664.12 5245.86 Zero-point correction= 0.182054 (Hartree/Particle) Thermal correction to Energy= 0.192840 Thermal correction to Enthalpy= 0.193784 Thermal correction to Gibbs Free Energy= 0.144502 Sum of electronic and zero-point Energies= -479.547202 Sum of electronic and thermal Energies= -479.536416 Sum of electronic and thermal Enthalpies= -479.535472 Sum of electronic and thermal Free Energies= -479.584754 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.009 40.066 103.723 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.908 Rotational 0.889 2.981 30.270 Vibrational 119.231 34.104 32.545 Vibration 1 0.594 1.983 5.670 Vibration 2 0.595 1.980 5.099 Vibration 3 0.601 1.958 3.703 Vibration 4 0.623 1.886 2.499 Vibration 5 0.630 1.864 2.302 Vibration 6 0.633 1.854 2.234 Vibration 7 0.681 1.707 1.520 Vibration 8 0.686 1.694 1.480 Vibration 9 0.723 1.586 1.190 Vibration 10 0.790 1.407 0.862 Vibration 11 0.808 1.362 0.797 Vibration 12 0.862 1.236 0.642 Vibration 13 0.884 1.187 0.590 Vibration 14 0.903 1.144 0.548 Vibration 15 0.922 1.104 0.511 Q Log10(Q) Ln(Q) Total Bot 0.341872D-66 -66.466137 -153.043936 Total V=0 0.187359D+18 17.272675 39.771803 Vib (Bot) 0.519289D-80 -80.284591 -184.862102 Vib (Bot) 1 0.636866D+01 0.804048 1.851388 Vib (Bot) 2 0.477052D+01 0.678566 1.562456 Vib (Bot) 3 0.233609D+01 0.368489 0.848477 Vib (Bot) 4 0.122809D+01 0.089231 0.205463 Vib (Bot) 5 0.109914D+01 0.041054 0.094531 Vib (Bot) 6 0.105691D+01 0.024036 0.055345 Vib (Bot) 7 0.680354D+00 -0.167265 -0.385142 Vib (Bot) 8 0.662055D+00 -0.179106 -0.412406 Vib (Bot) 9 0.536855D+00 -0.270143 -0.622027 Vib (Bot) 10 0.406531D+00 -0.390906 -0.900094 Vib (Bot) 11 0.381588D+00 -0.418405 -0.963413 Vib (Bot) 12 0.322591D+00 -0.491347 -1.131369 Vib (Bot) 13 0.302900D+00 -0.518701 -1.194354 Vib (Bot) 14 0.286930D+00 -0.542225 -1.248518 Vib (Bot) 15 0.272549D+00 -0.564555 -1.299937 Vib (V=0) 0.284591D+04 3.454221 7.953637 Vib (V=0) 1 0.688825D+01 0.838109 1.929818 Vib (V=0) 2 0.529665D+01 0.724002 1.667075 Vib (V=0) 3 0.288900D+01 0.460747 1.060909 Vib (V=0) 4 0.182598D+01 0.261495 0.602115 Vib (V=0) 5 0.170752D+01 0.232367 0.535045 Vib (V=0) 6 0.166921D+01 0.222511 0.512349 Vib (V=0) 7 0.134432D+01 0.128504 0.295891 Vib (V=0) 8 0.132965D+01 0.123737 0.284915 Vib (V=0) 9 0.123363D+01 0.091185 0.209961 Vib (V=0) 10 0.114441D+01 0.058583 0.134892 Vib (V=0) 11 0.112898D+01 0.052684 0.121310 Vib (V=0) 12 0.109503D+01 0.039427 0.090785 Vib (V=0) 13 0.108459D+01 0.035267 0.081204 Vib (V=0) 14 0.107648D+01 0.032006 0.073696 Vib (V=0) 15 0.106946D+01 0.029164 0.067152 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.715485D+08 7.854601 18.085887 Rotational 0.920138D+06 5.963853 13.732279 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049557 0.000000000 -0.000015944 2 6 -0.000068209 0.000000000 -0.000040314 3 7 0.000074533 -0.000000000 0.000092492 4 6 -0.000015824 0.000000000 -0.000075727 5 6 0.000013163 -0.000000000 0.000000012 6 6 -0.000022726 0.000000000 -0.000005665 7 6 0.000022601 -0.000000000 0.000001513 8 6 -0.000019071 0.000000000 0.000015611 9 6 0.000002390 -0.000000000 0.000009173 10 6 0.000058980 0.000000000 0.000035600 11 1 -0.000027999 0.000000000 -0.000003625 12 1 -0.000014909 -0.000001405 -0.000015475 13 1 -0.000014909 0.000001405 -0.000015475 14 1 0.000002357 -0.000000000 -0.000002745 15 1 -0.000002820 0.000000000 0.000000044 16 1 0.000001652 -0.000000000 0.000000481 17 1 -0.000001435 0.000000000 0.000010309 18 1 0.000020794 0.000023186 -0.000000810 19 1 0.000020794 -0.000023186 -0.000000810 20 1 0.000008430 -0.000000000 0.000008122 21 8 0.000026525 0.000000000 0.000011866 22 1 -0.000014759 0.000000000 -0.000008632 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092492 RMS 0.000024873 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055176 RMS 0.000011894 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 --- 0.00014 0.00139 0.00258 0.00528 0.01289 Eigenvalues --- 0.01527 0.01638 0.01823 0.02075 0.02253 Eigenvalues --- 0.02410 0.02554 0.02705 0.02887 0.03896 Eigenvalues --- 0.05280 0.05761 0.05822 0.05944 0.10935 Eigenvalues --- 0.11561 0.11903 0.12095 0.12362 0.12518 Eigenvalues --- 0.12805 0.13835 0.14338 0.14472 0.14614 Eigenvalues --- 0.18252 0.19256 0.19427 0.20364 0.21444 Eigenvalues --- 0.22373 0.22580 0.27625 0.29910 0.31861 Eigenvalues --- 0.32160 0.33141 0.33712 0.33751 0.34179 Eigenvalues --- 0.34439 0.34618 0.35418 0.35592 0.35713 Eigenvalues --- 0.36250 0.39361 0.40882 0.43753 0.45772 Eigenvalues --- 0.46470 0.47857 0.50400 0.55891 0.80262 Angle between quadratic step and forces= 33.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013707 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.50D-10 for atom 21. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87106 0.00001 0.00000 0.00001 0.00001 2.87107 R2 2.06168 -0.00003 0.00000 -0.00009 -0.00009 2.06159 R3 2.06168 -0.00003 0.00000 -0.00009 -0.00009 2.06159 R4 2.06217 0.00000 0.00000 0.00002 0.00002 2.06218 R5 2.60051 0.00006 0.00000 0.00021 0.00021 2.60072 R6 2.29975 -0.00002 0.00000 -0.00005 -0.00005 2.29970 R7 2.66977 -0.00005 0.00000 -0.00020 -0.00020 2.66957 R8 1.90115 -0.00001 0.00000 -0.00001 -0.00001 1.90114 R9 2.64129 0.00001 0.00000 0.00004 0.00004 2.64133 R10 2.66508 0.00000 0.00000 0.00002 0.00002 2.66510 R11 2.62608 -0.00000 0.00000 -0.00002 -0.00002 2.62606 R12 2.03710 -0.00000 0.00000 -0.00000 -0.00000 2.03709 R13 2.62297 0.00001 0.00000 0.00003 0.00003 2.62300 R14 2.04750 -0.00000 0.00000 -0.00000 -0.00000 2.04749 R15 2.62740 -0.00001 0.00000 -0.00004 -0.00004 2.62737 R16 2.04679 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R17 2.63052 0.00001 0.00000 0.00001 0.00001 2.63053 R18 2.04943 0.00000 0.00000 0.00001 0.00001 2.04944 R19 2.85133 0.00000 0.00000 0.00001 0.00001 2.85134 R20 2.05931 -0.00003 0.00000 -0.00010 -0.00010 2.05921 R21 2.07092 0.00001 0.00000 0.00004 0.00004 2.07096 R22 2.07092 0.00001 0.00000 0.00004 0.00004 2.07096 A1 1.89309 0.00002 0.00000 0.00015 0.00015 1.89325 A2 1.89309 0.00002 0.00000 0.00015 0.00015 1.89325 A3 1.99359 -0.00002 0.00000 -0.00023 -0.00023 1.99336 A4 1.87583 -0.00001 0.00000 0.00006 0.00006 1.87589 A5 1.90240 -0.00000 0.00000 -0.00006 -0.00006 1.90234 A6 1.90240 -0.00000 0.00000 -0.00006 -0.00006 1.90234 A7 1.99866 -0.00001 0.00000 -0.00009 -0.00009 1.99857 A8 2.11422 0.00003 0.00000 0.00020 0.00020 2.11442 A9 2.17030 -0.00002 0.00000 -0.00010 -0.00010 2.17020 A10 2.26370 0.00000 0.00000 0.00003 0.00003 2.26373 A11 2.00990 -0.00002 0.00000 -0.00015 -0.00015 2.00975 A12 2.00958 0.00001 0.00000 0.00013 0.00013 2.00970 A13 2.13580 0.00001 0.00000 0.00004 0.00004 2.13584 A14 2.04971 0.00001 0.00000 0.00006 0.00006 2.04978 A15 2.09767 -0.00001 0.00000 -0.00010 -0.00010 2.09757 A16 2.09244 0.00001 0.00000 0.00007 0.00007 2.09250 A17 2.07983 0.00001 0.00000 0.00007 0.00007 2.07990 A18 2.11092 -0.00002 0.00000 -0.00014 -0.00014 2.11078 A19 2.10562 -0.00000 0.00000 0.00000 0.00000 2.10563 A20 2.07835 0.00000 0.00000 0.00001 0.00001 2.07836 A21 2.09921 -0.00000 0.00000 -0.00001 -0.00001 2.09919 A22 2.08035 -0.00001 0.00000 -0.00005 -0.00005 2.08030 A23 2.10589 0.00000 0.00000 0.00000 0.00000 2.10590 A24 2.09694 0.00000 0.00000 0.00004 0.00004 2.09699 A25 2.12437 0.00001 0.00000 0.00003 0.00003 2.12440 A26 2.08816 0.00000 0.00000 0.00003 0.00003 2.08818 A27 2.07066 -0.00001 0.00000 -0.00006 -0.00006 2.07060 A28 2.06592 0.00001 0.00000 0.00004 0.00004 2.06597 A29 2.12091 -0.00001 0.00000 -0.00006 -0.00006 2.12084 A30 2.09636 0.00001 0.00000 0.00002 0.00002 2.09638 A31 1.92862 -0.00000 0.00000 0.00005 0.00005 1.92867 A32 1.95788 -0.00001 0.00000 -0.00008 -0.00008 1.95780 A33 1.95788 -0.00001 0.00000 -0.00008 -0.00008 1.95780 A34 1.86835 0.00001 0.00000 0.00015 0.00015 1.86850 A35 1.86835 0.00001 0.00000 0.00015 0.00015 1.86850 A36 1.87810 -0.00001 0.00000 -0.00019 -0.00019 1.87791 D1 2.12542 -0.00001 0.00000 -0.00012 -0.00012 2.12530 D2 -1.01617 -0.00001 0.00000 -0.00012 -0.00012 -1.01629 D3 -2.12542 0.00001 0.00000 0.00012 0.00012 -2.12530 D4 1.01617 0.00001 0.00000 0.00012 0.00012 1.01629 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 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D38 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D39 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D40 -1.05820 0.00001 0.00000 0.00018 0.00018 -1.05802 D41 1.05820 -0.00001 0.00000 -0.00018 -0.00018 1.05802 D42 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D43 2.08340 0.00001 0.00000 0.00018 0.00018 2.08357 D44 -2.08340 -0.00001 0.00000 -0.00018 -0.00018 -2.08357 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-4.049920D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5193 -DE/DX = 0.0 ! ! R2 R(1,18) 1.091 -DE/DX = 0.0 ! ! R3 R(1,19) 1.091 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3761 -DE/DX = 0.0001 ! ! R6 R(2,21) 1.217 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4128 -DE/DX = -0.0001 ! ! R8 R(3,22) 1.006 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3977 -DE/DX = 0.0 ! ! R10 R(4,9) 1.4103 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R12 R(5,17) 1.078 -DE/DX = 0.0 ! ! R13 R(6,7) 1.388 -DE/DX = 0.0 ! ! R14 R(6,16) 1.0835 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3904 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0831 -DE/DX = 0.0 ! ! R17 R(8,9) 1.392 -DE/DX = 0.0 ! ! R18 R(8,14) 1.0845 -DE/DX = 0.0 ! ! R19 R(9,10) 1.5089 -DE/DX = 0.0 ! ! R20 R(10,11) 1.0897 -DE/DX = 0.0 ! ! R21 R(10,12) 1.0959 -DE/DX = 0.0 ! ! R22 R(10,13) 1.0959 -DE/DX = 0.0 ! ! A1 A(2,1,18) 108.4663 -DE/DX = 0.0 ! ! A2 A(2,1,19) 108.4663 -DE/DX = 0.0 ! ! A3 A(2,1,20) 114.2241 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.4774 -DE/DX = 0.0 ! ! A5 A(18,1,20) 108.9995 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.9995 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.5148 -DE/DX = 0.0 ! ! A8 A(1,2,21) 121.1359 -DE/DX = 0.0 ! ! A9 A(3,2,21) 124.3493 -DE/DX = 0.0 ! ! A10 A(2,3,4) 129.7007 -DE/DX = 0.0 ! ! A11 A(2,3,22) 115.159 -DE/DX = 0.0 ! ! A12 A(4,3,22) 115.1403 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.3724 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.4399 -DE/DX = 0.0 ! ! A15 A(5,4,9) 120.1877 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8878 -DE/DX = 0.0 ! ! A17 A(4,5,17) 119.1655 -DE/DX = 0.0 ! ! A18 A(6,5,17) 120.9466 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.6434 -DE/DX = 0.0 ! ! A20 A(5,6,16) 119.0808 -DE/DX = 0.0 ! ! A21 A(7,6,16) 120.2758 -DE/DX = 0.0 ! ! A22 A(6,7,8) 119.1952 -DE/DX = 0.0 ! ! A23 A(6,7,15) 120.6588 -DE/DX = 0.0 ! ! A24 A(8,7,15) 120.146 -DE/DX = 0.0 ! ! A25 A(7,8,9) 121.7172 -DE/DX = 0.0 ! ! A26 A(7,8,14) 119.6425 -DE/DX = 0.0 ! ! A27 A(9,8,14) 118.6403 -DE/DX = 0.0 ! ! A28 A(4,9,8) 118.3687 -DE/DX = 0.0 ! ! A29 A(4,9,10) 121.5189 -DE/DX = 0.0 ! ! A30 A(8,9,10) 120.1124 -DE/DX = 0.0 ! ! A31 A(9,10,11) 110.5019 -DE/DX = 0.0 ! ! A32 A(9,10,12) 112.1782 -DE/DX = 0.0 ! ! A33 A(9,10,13) 112.1782 -DE/DX = 0.0 ! ! A34 A(11,10,12) 107.0485 -DE/DX = 0.0 ! ! A35 A(11,10,13) 107.0485 -DE/DX = 0.0 ! ! A36 A(12,10,13) 107.6069 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 121.7775 -DE/DX = 0.0 ! ! D2 D(18,1,2,21) -58.2225 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) -121.7775 -DE/DX = 0.0 ! ! D4 D(19,1,2,21) 58.2225 -DE/DX = 0.0 ! ! D5 D(20,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(20,1,2,21) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,22) 0.0 -DE/DX = 0.0 ! ! D9 D(21,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(21,2,3,22) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D13 D(22,3,4,5) 180.0 -DE/DX = 0.0 ! ! D14 D(22,3,4,9) 0.0 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D16 D(3,4,5,17) 0.0 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(9,4,5,17) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D20 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D21 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D22 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,16) 180.0 -DE/DX = 0.0 ! ! D25 D(17,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(17,5,6,16) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,15) 180.0 -DE/DX = 0.0 ! ! D29 D(16,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(16,6,7,15) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,14) 180.0 -DE/DX = 0.0 ! ! D33 D(15,7,8,9) 180.0 -DE/DX = 0.0 ! ! D34 D(15,7,8,14) 0.0 -DE/DX = 0.0 ! ! D35 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D36 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D37 D(14,8,9,4) 180.0 -DE/DX = 0.0 ! ! D38 D(14,8,9,10) 0.0 -DE/DX = 0.0 ! ! D39 D(4,9,10,11) 180.0 -DE/DX = 0.0 ! ! D40 D(4,9,10,12) -60.6302 -DE/DX = 0.0 ! ! D41 D(4,9,10,13) 60.6302 -DE/DX = 0.0 ! ! D42 D(8,9,10,11) 0.0 -DE/DX = 0.0 ! ! D43 D(8,9,10,12) 119.3698 -DE/DX = 0.0 ! ! D44 D(8,9,10,13) -119.3698 -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 0.153118D+01 0.389188D+01 0.129819D+02 x 0.133277D+01 0.338757D+01 0.112997D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.753814D+00 -0.191600D+01 -0.639110D+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 0.121305D+03 0.179756D+02 0.200005D+02 aniso 0.792133D+02 0.117382D+02 0.130605D+02 xx 0.137088D+03 0.203143D+02 0.226027D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.720379D+02 0.106749D+02 0.118774D+02 zx 0.138846D+02 0.205748D+01 0.228926D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.154790D+03 0.229375D+02 0.255215D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.00000000 6 2.49903242 -0.00000000 -1.41344659 7 4.60308506 0.00000000 0.11483100 6 7.19005982 0.00000000 -0.54489448 6 8.00915262 0.00000000 -3.05597495 6 10.57953038 0.00000000 -3.59398304 6 12.35041041 0.00000000 -1.65905926 6 11.52370943 0.00000000 0.83489468 6 8.96456432 0.00000000 1.44351879 6 8.14355227 0.00000000 4.17409460 1 9.78305524 0.00000000 5.42019620 1 7.01776173 1.67122654 4.65192194 1 7.01776173 -1.67122654 4.65192194 1 12.89552963 0.00000000 2.35748824 1 14.35389421 0.00000000 -2.07784682 1 11.18700034 0.00000000 -5.54929108 1 6.62588371 0.00000000 -4.55141389 1 -1.07540207 1.66239018 -0.57488575 1 -1.07540207 -1.66239018 -0.57488575 1 0.18934861 -0.00000000 2.05345533 8 2.56499031 -0.00000000 -3.71224891 1 4.24574431 -0.00000000 1.98209929 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.153118D+01 0.389188D+01 0.129819D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.153118D+01 0.389188D+01 0.129819D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.121305D+03 0.179756D+02 0.200005D+02 aniso 0.792133D+02 0.117382D+02 0.130605D+02 xx 0.162399D+03 0.240651D+02 0.267760D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.720379D+02 0.106749D+02 0.118774D+02 zx -0.431587D+00 -0.639545D-01 -0.711590D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.129479D+03 0.191868D+02 0.213481D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C9H11N1O1\ANZOVINO\26-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C9H11ON 2-methylacetanilide\\0,1\C,0.,0.,0.\C,0.,0.,1. 519300334\N,1.2520793045,0.,2.0902975851\C,1.622159093,0.,3.4537467228 \C,0.6789264459,0.,4.4852087063\C,1.1007462989,0.,5.8093035561\C,2.453 3321539,0.,6.120900452\C,3.3866941324,0.,5.0903958587\C,3.0003268268,0 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THEORY: SUPPOSITION WHICH HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID Job cpu time: 0 days 1 hours 1 minutes 59.3 seconds. Elapsed time: 0 days 0 hours 3 minutes 54.1 seconds. File lengths (MBytes): RWF= 228 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Tue May 26 14:12:52 2026.