Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385323/Gau-230820.inp" -scrdir="/scratch/webmo-1704971/385323/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 230821. 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 30-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; ---------------------------------------------------- C7H13O2N 1,2-addition product conformer 3 (THF, 298) ---------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -0.21306 1.2858 -0.7158 C -0.44867 2.2654 -1.36493 H -0.64421 3.14951 -1.92256 O 0.01493 0.30544 1.3751 H 0.02699 -0.55351 1.82345 O 1.1995 -0.61562 -0.39793 C 2.39212 0.17356 -0.26804 C 3.57122 -0.72399 -0.58384 H 4.50107 -0.15589 -0.50477 H 3.62043 -1.56333 0.11236 H 3.49777 -1.12181 -1.59781 H 2.34631 1.01848 -0.96183 H 2.45745 0.56905 0.74871 N -1.04652 -0.98063 -0.25968 C -2.3879 -0.50855 0.09049 H -3.05917 -1.36835 0.11429 H -2.38037 -0.04691 1.07514 H -2.78177 0.21928 -0.63381 C -1.02964 -1.55961 -1.60385 H -1.77191 -2.35862 -1.63684 H -1.28303 -0.8234 -2.3818 H -0.05325 -1.98263 -1.81915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 estimate D2E/DX2 ! ! R2 R(1,5) 1.4087 estimate D2E/DX2 ! ! R3 R(1,7) 1.4058 estimate D2E/DX2 ! ! R4 R(1,15) 1.4575 estimate D2E/DX2 ! ! R5 R(2,3) 1.1985 estimate D2E/DX2 ! ! R6 R(3,4) 1.0634 estimate D2E/DX2 ! ! R7 R(5,6) 0.969 estimate D2E/DX2 ! ! R8 R(7,8) 1.436 estimate D2E/DX2 ! ! R9 R(8,9) 1.5151 estimate D2E/DX2 ! ! R10 R(8,13) 1.0942 estimate D2E/DX2 ! ! R11 R(8,14) 1.0929 estimate D2E/DX2 ! ! R12 R(9,10) 1.0925 estimate D2E/DX2 ! ! R13 R(9,11) 1.0916 estimate D2E/DX2 ! ! R14 R(9,12) 1.0917 estimate D2E/DX2 ! ! R15 R(15,16) 1.4645 estimate D2E/DX2 ! ! R16 R(15,20) 1.4636 estimate D2E/DX2 ! ! R17 R(16,17) 1.0911 estimate D2E/DX2 ! ! R18 R(16,18) 1.0875 estimate D2E/DX2 ! ! R19 R(16,19) 1.0998 estimate D2E/DX2 ! ! R20 R(20,21) 1.0911 estimate D2E/DX2 ! ! R21 R(20,22) 1.1007 estimate D2E/DX2 ! ! R22 R(20,23) 1.0857 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.4951 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.388 estimate D2E/DX2 ! ! A3 A(2,1,15) 113.1505 estimate D2E/DX2 ! ! A4 A(5,1,7) 111.2372 estimate D2E/DX2 ! ! A5 A(5,1,15) 109.1122 estimate D2E/DX2 ! ! A6 A(7,1,15) 105.5212 estimate D2E/DX2 ! ! A7 A(1,5,6) 105.0458 estimate D2E/DX2 ! ! A8 A(1,7,8) 116.257 estimate D2E/DX2 ! ! A9 A(7,8,9) 107.5728 estimate D2E/DX2 ! ! A10 A(7,8,13) 109.4051 estimate D2E/DX2 ! ! A11 A(7,8,14) 109.4311 estimate D2E/DX2 ! ! A12 A(9,8,13) 110.9685 estimate D2E/DX2 ! ! A13 A(9,8,14) 111.208 estimate D2E/DX2 ! ! A14 A(13,8,14) 108.2359 estimate D2E/DX2 ! ! A15 A(8,9,10) 109.8297 estimate D2E/DX2 ! ! A16 A(8,9,11) 110.9559 estimate D2E/DX2 ! ! A17 A(8,9,12) 110.9226 estimate D2E/DX2 ! ! A18 A(10,9,11) 108.3783 estimate D2E/DX2 ! ! A19 A(10,9,12) 108.2982 estimate D2E/DX2 ! ! A20 A(11,9,12) 108.3735 estimate D2E/DX2 ! ! A21 A(1,15,16) 113.4639 estimate D2E/DX2 ! ! A22 A(1,15,20) 114.9293 estimate D2E/DX2 ! ! A23 A(16,15,20) 110.9566 estimate D2E/DX2 ! ! A24 A(15,16,17) 108.3434 estimate D2E/DX2 ! ! A25 A(15,16,18) 110.3032 estimate D2E/DX2 ! ! A26 A(15,16,19) 112.5746 estimate D2E/DX2 ! ! A27 A(17,16,18) 108.6041 estimate D2E/DX2 ! ! A28 A(17,16,19) 108.3932 estimate D2E/DX2 ! ! A29 A(18,16,19) 108.5329 estimate D2E/DX2 ! ! A30 A(15,20,21) 108.0355 estimate D2E/DX2 ! ! A31 A(15,20,22) 112.4493 estimate D2E/DX2 ! ! A32 A(15,20,23) 110.281 estimate D2E/DX2 ! ! A33 A(21,20,22) 108.1706 estimate D2E/DX2 ! ! A34 A(21,20,23) 108.6932 estimate D2E/DX2 ! ! A35 A(22,20,23) 109.1172 estimate D2E/DX2 ! ! A36 L(1,2,3,13,-1) 182.4674 estimate D2E/DX2 ! ! A37 L(2,3,4,19,-1) 180.9585 estimate D2E/DX2 ! ! A38 L(1,2,3,13,-2) 175.1488 estimate D2E/DX2 ! ! A39 L(2,3,4,19,-2) 178.7076 estimate D2E/DX2 ! ! D1 D(2,1,5,6) 172.1624 estimate D2E/DX2 ! ! D2 D(7,1,5,6) -66.2955 estimate D2E/DX2 ! ! D3 D(15,1,5,6) 49.713 estimate D2E/DX2 ! ! D4 D(2,1,7,8) 55.4138 estimate D2E/DX2 ! ! D5 D(5,1,7,8) -63.2296 estimate D2E/DX2 ! ! D6 D(15,1,7,8) 178.5737 estimate D2E/DX2 ! ! D7 D(2,1,15,16) -57.6422 estimate D2E/DX2 ! ! D8 D(2,1,15,20) 71.5347 estimate D2E/DX2 ! ! D9 D(5,1,15,16) 60.7158 estimate D2E/DX2 ! ! D10 D(5,1,15,20) -170.1073 estimate D2E/DX2 ! ! D11 D(7,1,15,16) -179.6732 estimate D2E/DX2 ! ! D12 D(7,1,15,20) -50.4964 estimate D2E/DX2 ! ! D13 D(1,7,8,9) 173.1696 estimate D2E/DX2 ! ! D14 D(1,7,8,13) -66.1974 estimate D2E/DX2 ! ! D15 D(1,7,8,14) 52.2322 estimate D2E/DX2 ! ! D16 D(7,8,9,10) 179.4779 estimate D2E/DX2 ! ! D17 D(7,8,9,11) -60.7198 estimate D2E/DX2 ! ! D18 D(7,8,9,12) 59.7964 estimate D2E/DX2 ! ! D19 D(13,8,9,10) 59.835 estimate D2E/DX2 ! ! D20 D(13,8,9,11) 179.6373 estimate D2E/DX2 ! ! D21 D(13,8,9,12) -59.8465 estimate D2E/DX2 ! ! D22 D(14,8,9,10) -60.7074 estimate D2E/DX2 ! ! D23 D(14,8,9,11) 59.0949 estimate D2E/DX2 ! ! D24 D(14,8,9,12) 179.6111 estimate D2E/DX2 ! ! D25 D(1,15,16,17) -165.4503 estimate D2E/DX2 ! ! D26 D(1,15,16,18) -46.697 estimate D2E/DX2 ! ! D27 D(1,15,16,19) 74.6916 estimate D2E/DX2 ! ! D28 D(20,15,16,17) 63.3804 estimate D2E/DX2 ! ! D29 D(20,15,16,18) -177.8663 estimate D2E/DX2 ! ! D30 D(20,15,16,19) -56.4777 estimate D2E/DX2 ! ! D31 D(1,15,20,21) 173.1287 estimate D2E/DX2 ! ! D32 D(1,15,20,22) -67.5711 estimate D2E/DX2 ! ! D33 D(1,15,20,23) 54.4654 estimate D2E/DX2 ! ! D34 D(16,15,20,21) -56.4652 estimate D2E/DX2 ! ! D35 D(16,15,20,22) 62.835 estimate D2E/DX2 ! ! D36 D(16,15,20,23) -175.1285 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= 107 maximum allowed number of steps= 138. 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 -0.213061 1.285795 -0.715804 3 6 0 -0.448668 2.265403 -1.364928 4 1 0 -0.644206 3.149508 -1.922559 5 8 0 0.014931 0.305442 1.375098 6 1 0 0.026993 -0.553507 1.823448 7 8 0 1.199501 -0.615619 -0.397926 8 6 0 2.392121 0.173557 -0.268041 9 6 0 3.571216 -0.723992 -0.583837 10 1 0 4.501071 -0.155894 -0.504774 11 1 0 3.620433 -1.563325 0.112358 12 1 0 3.497768 -1.121812 -1.597807 13 1 0 2.346312 1.018484 -0.961826 14 1 0 2.457454 0.569052 0.748705 15 7 0 -1.046517 -0.980634 -0.259684 16 6 0 -2.387896 -0.508550 0.090494 17 1 0 -3.059170 -1.368345 0.114286 18 1 0 -2.380371 -0.046907 1.075140 19 1 0 -2.781769 0.219276 -0.633811 20 6 0 -1.029644 -1.559612 -1.603845 21 1 0 -1.771909 -2.358616 -1.636837 22 1 0 -1.283026 -0.823397 -2.381802 23 1 0 -0.053251 -1.982633 -1.819145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486956 0.000000 3 C 2.682607 1.198543 0.000000 4 H 3.745749 2.261763 1.063404 0.000000 5 O 1.408692 2.320548 3.400605 4.404284 0.000000 6 H 1.905797 3.144592 4.282318 5.309934 0.968998 7 O 1.405751 2.389927 3.457144 4.460935 2.322751 8 C 2.413340 2.867846 3.694464 4.562126 2.892807 9 C 3.690341 4.286888 5.070114 5.879282 4.188594 10 H 4.531969 4.934171 5.576958 6.277712 4.885919 11 H 3.945142 4.847578 5.779197 6.673742 4.252816 12 H 4.005725 4.510516 5.205940 5.958656 4.796392 13 H 2.732691 2.585028 3.086942 3.795717 3.377126 14 H 2.631247 3.128923 3.973738 4.838874 2.535306 15 N 1.457490 2.457518 3.480768 4.470468 2.335204 16 C 2.443125 2.932524 3.684247 4.524845 2.843654 17 H 3.353200 3.979176 4.712422 5.512874 3.720391 18 H 2.612335 3.111400 3.877136 4.713548 2.439589 19 H 2.861475 2.782525 3.188186 3.849196 3.444513 20 C 2.462697 3.090593 3.876255 4.735605 3.666560 21 H 3.373717 4.069403 4.817308 5.629634 4.400199 22 H 2.827918 2.892934 3.357212 4.050058 4.131981 23 H 2.691274 3.453335 4.290510 5.167088 3.929774 6 7 8 9 10 6 H 0.000000 7 O 2.512595 0.000000 8 C 3.239873 1.435971 0.000000 9 C 4.287844 2.381457 1.515119 0.000000 10 H 5.059258 3.335135 2.147615 1.092528 0.000000 11 H 4.106138 2.649424 2.161068 1.091600 1.771225 12 H 4.906550 2.641586 2.160721 1.091692 1.770405 13 H 3.950715 2.074476 1.094229 2.163212 2.496206 14 H 2.884849 2.073802 1.092912 2.165201 2.504621 15 N 2.382079 2.279681 3.627183 4.636205 5.613911 16 C 2.972682 3.622076 4.841733 6.001013 6.923625 17 H 3.620718 4.354909 5.678046 6.698103 7.681830 18 H 2.571383 3.912651 4.962804 6.215468 7.061321 19 H 3.811097 4.074703 5.187004 6.422824 7.293638 20 C 3.724925 2.704524 4.061616 4.786083 5.810954 21 H 4.297446 3.660904 5.062079 5.685929 6.744170 22 H 4.412836 3.184631 4.355297 5.177473 6.117563 23 H 3.913735 2.336232 3.610391 4.030747 5.080000 11 12 13 14 15 11 H 0.000000 12 H 1.770493 0.000000 13 H 3.072945 2.512208 0.000000 14 H 2.510874 3.073661 1.772077 0.000000 15 N 4.717877 4.739307 4.000096 3.961841 0.000000 16 C 6.100250 6.153657 5.084480 5.007183 1.464509 17 H 6.682448 6.781259 6.006181 5.881253 2.083494 18 H 6.263874 6.546189 5.256027 4.887793 2.105414 19 H 6.687498 6.493103 5.200341 5.429839 2.142628 20 C 4.956671 4.548534 4.296027 4.714399 1.463649 21 H 5.724467 5.413012 5.368444 5.670058 2.078841 22 H 5.550877 4.853833 4.310563 5.072492 2.141038 23 H 4.171628 3.660565 3.936953 4.405518 2.102974 16 17 18 19 20 16 C 0.000000 17 H 1.091065 0.000000 18 H 1.087519 1.769239 0.000000 19 H 1.099766 1.776835 1.775525 0.000000 20 C 2.412543 2.665996 3.360015 2.678684 0.000000 21 H 2.604968 2.388328 3.615113 2.944725 1.091079 22 H 2.726190 3.111609 3.709117 2.527621 1.100651 23 H 3.357113 3.626438 4.188008 3.701112 1.085654 21 22 23 21 H 0.000000 22 H 1.775071 0.000000 23 H 1.768724 1.781224 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232956 0.112415 0.362318 2 6 0 -0.446017 1.398210 -0.353486 3 6 0 -0.681624 2.377818 -1.002610 4 1 0 -0.877162 3.261923 -1.560241 5 8 0 -0.218025 0.417857 1.737416 6 1 0 -0.205963 -0.441092 2.185766 7 8 0 0.966545 -0.503204 -0.035608 8 6 0 2.159165 0.285972 0.094277 9 6 0 3.338260 -0.611577 -0.221519 10 1 0 4.268115 -0.043479 -0.142456 11 1 0 3.387477 -1.450910 0.474676 12 1 0 3.264812 -1.009397 -1.235489 13 1 0 2.113356 1.130899 -0.599508 14 1 0 2.224498 0.681467 1.111023 15 7 0 -1.279473 -0.868219 0.102634 16 6 0 -2.620852 -0.396135 0.452812 17 1 0 -3.292126 -1.255930 0.476604 18 1 0 -2.613327 0.065508 1.437458 19 1 0 -3.014725 0.331691 -0.271493 20 6 0 -1.262600 -1.447197 -1.241527 21 1 0 -2.004865 -2.246201 -1.274519 22 1 0 -1.515982 -0.710982 -2.019484 23 1 0 -0.286207 -1.870218 -1.456827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8443755 0.9554357 0.8554580 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6651906763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.27D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 8.55D-07 NBFU= 347 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.831555081 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0041 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13940 -19.13782 -14.32117 -10.33086 -10.21723 Alpha occ. eigenvalues -- -10.18723 -10.18485 -10.17887 -10.17493 -10.16314 Alpha occ. eigenvalues -- -1.09271 -1.01755 -0.92406 -0.77917 -0.76156 Alpha occ. eigenvalues -- -0.70817 -0.69755 -0.63486 -0.61773 -0.54814 Alpha occ. eigenvalues -- -0.54154 -0.51631 -0.50948 -0.46995 -0.45092 Alpha occ. eigenvalues -- -0.44374 -0.42137 -0.41108 -0.39521 -0.38770 Alpha occ. eigenvalues -- -0.37751 -0.37327 -0.36887 -0.33955 -0.31486 Alpha occ. eigenvalues -- -0.29934 -0.29569 -0.28050 -0.23815 Alpha virt. eigenvalues -- 0.00163 0.00969 0.01265 0.01752 0.02098 Alpha virt. eigenvalues -- 0.02408 0.03532 0.04219 0.04821 0.05440 Alpha virt. eigenvalues -- 0.06368 0.06830 0.07179 0.07858 0.08314 Alpha virt. eigenvalues -- 0.08782 0.09310 0.10457 0.10814 0.11099 Alpha virt. eigenvalues -- 0.11899 0.13013 0.13727 0.14248 0.15024 Alpha virt. eigenvalues -- 0.15423 0.16145 0.16609 0.17017 0.17934 Alpha virt. eigenvalues -- 0.18738 0.19085 0.19387 0.19848 0.20026 Alpha virt. eigenvalues -- 0.20724 0.21457 0.22076 0.22318 0.23345 Alpha virt. eigenvalues -- 0.24072 0.25006 0.25367 0.25660 0.26280 Alpha virt. eigenvalues -- 0.26611 0.27290 0.27459 0.27940 0.29158 Alpha virt. eigenvalues -- 0.30605 0.30889 0.32211 0.33739 0.34065 Alpha virt. eigenvalues -- 0.35433 0.36795 0.37487 0.37803 0.38473 Alpha virt. eigenvalues -- 0.39351 0.40386 0.42394 0.42838 0.44622 Alpha virt. eigenvalues -- 0.46222 0.47585 0.47854 0.50665 0.51575 Alpha virt. eigenvalues -- 0.52209 0.52726 0.53608 0.54713 0.55107 Alpha virt. eigenvalues -- 0.56442 0.56647 0.58745 0.59516 0.60307 Alpha virt. eigenvalues -- 0.61687 0.62483 0.62969 0.63371 0.64440 Alpha virt. eigenvalues -- 0.65134 0.65884 0.66985 0.68778 0.68964 Alpha virt. eigenvalues -- 0.69882 0.70183 0.70926 0.72039 0.72380 Alpha virt. eigenvalues -- 0.73707 0.74684 0.76055 0.76656 0.78615 Alpha virt. eigenvalues -- 0.80125 0.81196 0.81959 0.84343 0.86323 Alpha virt. eigenvalues -- 0.88384 0.89258 0.89879 0.93587 0.93938 Alpha virt. eigenvalues -- 0.94660 0.96167 0.97257 0.99292 1.00956 Alpha virt. eigenvalues -- 1.01650 1.03508 1.05916 1.07199 1.09226 Alpha virt. eigenvalues -- 1.10650 1.12045 1.12697 1.13783 1.15951 Alpha virt. eigenvalues -- 1.17144 1.18052 1.19400 1.20435 1.21433 Alpha virt. eigenvalues -- 1.21974 1.23330 1.23733 1.27019 1.27663 Alpha virt. eigenvalues -- 1.29681 1.32075 1.33954 1.36163 1.36493 Alpha virt. eigenvalues -- 1.37819 1.38986 1.43177 1.46068 1.46719 Alpha virt. eigenvalues -- 1.47388 1.49610 1.52078 1.52709 1.53679 Alpha virt. eigenvalues -- 1.56481 1.59893 1.61824 1.63903 1.66417 Alpha virt. eigenvalues -- 1.70363 1.73297 1.74160 1.76658 1.79156 Alpha virt. eigenvalues -- 1.80012 1.81224 1.82248 1.86971 1.89325 Alpha virt. eigenvalues -- 1.90933 1.92210 1.93780 1.94345 1.97641 Alpha virt. eigenvalues -- 1.99296 2.00991 2.02074 2.04195 2.06796 Alpha virt. eigenvalues -- 2.09228 2.13417 2.16040 2.17272 2.18522 Alpha virt. eigenvalues -- 2.20824 2.23061 2.24293 2.25755 2.27077 Alpha virt. eigenvalues -- 2.27741 2.30189 2.31422 2.33492 2.34920 Alpha virt. eigenvalues -- 2.35960 2.37593 2.38924 2.40359 2.41798 Alpha virt. eigenvalues -- 2.43347 2.44740 2.45621 2.47604 2.50069 Alpha virt. eigenvalues -- 2.51386 2.53767 2.56593 2.66645 2.68016 Alpha virt. eigenvalues -- 2.69147 2.69872 2.72084 2.74233 2.78216 Alpha virt. eigenvalues -- 2.79582 2.81081 2.83236 2.85793 2.93768 Alpha virt. eigenvalues -- 2.94529 2.95666 2.99878 3.02061 3.02493 Alpha virt. eigenvalues -- 3.04262 3.10660 3.16664 3.19144 3.19300 Alpha virt. eigenvalues -- 3.23031 3.25100 3.25674 3.27909 3.28332 Alpha virt. eigenvalues -- 3.29644 3.30243 3.31745 3.35238 3.35674 Alpha virt. eigenvalues -- 3.40859 3.41610 3.42587 3.44014 3.44417 Alpha virt. eigenvalues -- 3.45548 3.48136 3.49278 3.50530 3.52736 Alpha virt. eigenvalues -- 3.55131 3.56222 3.57947 3.59245 3.61108 Alpha virt. eigenvalues -- 3.63045 3.65359 3.66969 3.68742 3.74114 Alpha virt. eigenvalues -- 3.74958 3.79966 3.83526 3.86313 3.89386 Alpha virt. eigenvalues -- 3.98555 3.99788 4.02078 4.12164 4.19840 Alpha virt. eigenvalues -- 4.20790 4.22221 4.23755 4.25357 4.25780 Alpha virt. eigenvalues -- 4.27218 4.27717 4.29671 4.50237 4.77289 Alpha virt. eigenvalues -- 4.98293 4.99466 5.14910 5.15146 5.26208 Alpha virt. eigenvalues -- 5.27891 5.32937 5.38833 5.46909 5.58044 Alpha virt. eigenvalues -- 5.64341 5.79021 6.01345 6.89731 7.00222 Alpha virt. eigenvalues -- 7.05101 7.07121 7.14123 7.19798 7.27038 Alpha virt. eigenvalues -- 7.36947 7.47061 7.61309 23.56191 23.91437 Alpha virt. eigenvalues -- 23.95532 24.03338 24.08723 24.13322 24.76973 Alpha virt. eigenvalues -- 35.56199 50.05979 50.07614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.422126 -1.684587 1.071077 0.005882 0.404870 0.020764 2 C -1.684587 7.927119 -0.954191 -0.058364 -0.117339 -0.023939 3 C 1.071077 -0.954191 6.078261 0.437490 0.017923 0.003850 4 H 0.005882 -0.058364 0.437490 0.468751 -0.000035 0.000028 5 O 0.404870 -0.117339 0.017923 -0.000035 8.137562 0.196302 6 H 0.020764 -0.023939 0.003850 0.000028 0.196302 0.501529 7 O 0.319495 -0.039238 -0.009744 0.000010 -0.068374 0.001949 8 C -0.279686 0.194688 -0.076576 0.001989 -0.038156 0.011034 9 C 0.034355 -0.032231 0.013508 -0.000012 -0.003269 -0.000724 10 H 0.004651 -0.000907 0.000564 0.000001 0.000152 0.000009 11 H -0.001597 -0.001977 -0.000026 0.000000 -0.000060 -0.000071 12 H -0.014021 0.007723 -0.002144 -0.000000 -0.000105 0.000040 13 H -0.020428 -0.014546 0.005169 0.000238 -0.000161 0.000015 14 H -0.026091 0.023645 -0.007614 -0.000029 0.001523 0.000195 15 N -0.050046 0.217726 -0.097355 -0.000306 -0.085670 0.020472 16 C -0.131994 -0.000142 -0.020911 0.000478 -0.022707 -0.001629 17 H 0.053238 -0.010006 0.004604 -0.000001 0.001020 -0.000674 18 H 0.014911 -0.015479 0.003149 -0.000002 0.000963 -0.000186 19 H -0.089668 0.048052 -0.017558 0.000100 -0.000870 0.000447 20 C -0.251369 0.151922 -0.091005 0.000424 -0.000437 0.006930 21 H 0.051165 -0.014992 0.005430 -0.000001 -0.000221 -0.000108 22 H -0.110789 0.072262 -0.028079 0.000073 -0.000231 0.000199 23 H 0.043158 -0.024867 0.007052 -0.000004 0.000114 -0.000074 7 8 9 10 11 12 1 C 0.319495 -0.279686 0.034355 0.004651 -0.001597 -0.014021 2 C -0.039238 0.194688 -0.032231 -0.000907 -0.001977 0.007723 3 C -0.009744 -0.076576 0.013508 0.000564 -0.000026 -0.002144 4 H 0.000010 0.001989 -0.000012 0.000001 0.000000 -0.000000 5 O -0.068374 -0.038156 -0.003269 0.000152 -0.000060 -0.000105 6 H 0.001949 0.011034 -0.000724 0.000009 -0.000071 0.000040 7 O 8.271879 0.146752 -0.074047 0.011225 -0.002749 -0.000676 8 C 0.146752 5.080228 0.152130 -0.049947 -0.045435 -0.020593 9 C -0.074047 0.152130 5.239015 0.412633 0.428148 0.407148 10 H 0.011225 -0.049947 0.412633 0.560648 -0.028018 -0.028067 11 H -0.002749 -0.045435 0.428148 -0.028018 0.561484 -0.031863 12 H -0.000676 -0.020593 0.407148 -0.028067 -0.031863 0.561034 13 H -0.032666 0.429693 -0.021339 -0.002773 0.007112 -0.008793 14 H -0.047986 0.464935 -0.066970 -0.003456 -0.008469 0.007357 15 N -0.027879 0.002954 -0.008172 0.000125 0.000459 0.000171 16 C 0.010337 -0.011383 -0.004450 0.000060 -0.000092 -0.000001 17 H -0.000490 0.001030 0.000169 0.000000 0.000000 -0.000000 18 H -0.000292 0.001219 0.000077 -0.000000 0.000000 -0.000000 19 H 0.001276 -0.003330 -0.000324 0.000000 -0.000000 0.000001 20 C -0.045796 0.011442 -0.011084 -0.000007 0.000367 0.000046 21 H 0.002279 0.000684 0.000065 -0.000000 0.000000 0.000005 22 H 0.003903 -0.002793 -0.000277 0.000001 -0.000002 0.000007 23 H -0.019517 -0.001219 -0.000317 -0.000020 0.000038 0.000107 13 14 15 16 17 18 1 C -0.020428 -0.026091 -0.050046 -0.131994 0.053238 0.014911 2 C -0.014546 0.023645 0.217726 -0.000142 -0.010006 -0.015479 3 C 0.005169 -0.007614 -0.097355 -0.020911 0.004604 0.003149 4 H 0.000238 -0.000029 -0.000306 0.000478 -0.000001 -0.000002 5 O -0.000161 0.001523 -0.085670 -0.022707 0.001020 0.000963 6 H 0.000015 0.000195 0.020472 -0.001629 -0.000674 -0.000186 7 O -0.032666 -0.047986 -0.027879 0.010337 -0.000490 -0.000292 8 C 0.429693 0.464935 0.002954 -0.011383 0.001030 0.001219 9 C -0.021339 -0.066970 -0.008172 -0.004450 0.000169 0.000077 10 H -0.002773 -0.003456 0.000125 0.000060 0.000000 -0.000000 11 H 0.007112 -0.008469 0.000459 -0.000092 0.000000 0.000000 12 H -0.008793 0.007357 0.000171 -0.000001 -0.000000 -0.000000 13 H 0.584376 -0.052793 0.003953 -0.000963 0.000004 0.000004 14 H -0.052793 0.578839 0.002024 0.001438 -0.000005 -0.000008 15 N 0.003953 0.002024 6.824625 0.259839 -0.075421 -0.048671 16 C -0.000963 0.001438 0.259839 5.023982 0.401226 0.421048 17 H 0.000004 -0.000005 -0.075421 0.401226 0.580886 -0.019578 18 H 0.000004 -0.000008 -0.048671 0.421048 -0.019578 0.531549 19 H -0.000026 0.000022 -0.005551 0.427842 -0.043005 -0.036196 20 C 0.000137 0.000249 0.369511 -0.085230 -0.014153 0.003730 21 H -0.000008 0.000009 -0.065102 -0.007062 0.005135 0.000603 22 H -0.000073 0.000041 -0.012531 0.005664 -0.002867 -0.000711 23 H 0.000247 -0.000162 -0.041069 0.006833 0.000598 -0.000440 19 20 21 22 23 1 C -0.089668 -0.251369 0.051165 -0.110789 0.043158 2 C 0.048052 0.151922 -0.014992 0.072262 -0.024867 3 C -0.017558 -0.091005 0.005430 -0.028079 0.007052 4 H 0.000100 0.000424 -0.000001 0.000073 -0.000004 5 O -0.000870 -0.000437 -0.000221 -0.000231 0.000114 6 H 0.000447 0.006930 -0.000108 0.000199 -0.000074 7 O 0.001276 -0.045796 0.002279 0.003903 -0.019517 8 C -0.003330 0.011442 0.000684 -0.002793 -0.001219 9 C -0.000324 -0.011084 0.000065 -0.000277 -0.000317 10 H 0.000000 -0.000007 -0.000000 0.000001 -0.000020 11 H -0.000000 0.000367 0.000000 -0.000002 0.000038 12 H 0.000001 0.000046 0.000005 0.000007 0.000107 13 H -0.000026 0.000137 -0.000008 -0.000073 0.000247 14 H 0.000022 0.000249 0.000009 0.000041 -0.000162 15 N -0.005551 0.369511 -0.065102 -0.012531 -0.041069 16 C 0.427842 -0.085230 -0.007062 0.005664 0.006833 17 H -0.043005 -0.014153 0.005135 -0.002867 0.000598 18 H -0.036196 0.003730 0.000603 -0.000711 -0.000440 19 H 0.571939 0.013474 -0.003002 0.014915 -0.000695 20 C 0.013474 5.007382 0.394092 0.436402 0.411562 21 H -0.003002 0.394092 0.578854 -0.039990 -0.022801 22 H 0.014915 0.436402 -0.039990 0.584626 -0.037030 23 H -0.000695 0.411562 -0.022801 -0.037030 0.528249 Mulliken charges: 1 1 C 0.214585 2 C 0.349667 3 C -0.342874 4 H 0.143289 5 O -0.422796 6 H 0.263641 7 O -0.399652 8 C 0.030339 9 C -0.464033 10 H 0.123126 11 H 0.122753 12 H 0.122626 13 H 0.123620 14 H 0.133307 15 N -0.184084 16 C -0.272184 17 H 0.118288 18 H 0.144310 19 H 0.122157 20 C -0.308587 21 H 0.114965 22 H 0.117281 23 H 0.150255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.214585 2 C 0.349667 3 C -0.199585 5 O -0.159155 7 O -0.399652 8 C 0.287266 9 C -0.095528 15 N -0.184084 16 C 0.112572 20 C 0.073913 Electronic spatial extent (au): = 1609.1975 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0149 Y= -0.1204 Z= -0.6722 Tot= 0.6831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0564 YY= -60.6017 ZZ= -60.7342 XY= 1.0231 XZ= 1.0071 YZ= -4.4521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4077 YY= -1.1376 ZZ= -1.2701 XY= 1.0231 XZ= 1.0071 YZ= -4.4521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7839 YYY= 10.6812 ZZZ= 12.9221 XYY= -5.2195 XXY= -3.5649 XXZ= 4.1308 XZZ= 0.0202 YZZ= -5.4445 YYZ= -12.6081 XYZ= 2.3535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.8391 YYYY= -485.9392 ZZZZ= -337.6382 XXXY= 22.6856 XXXZ= -6.4142 YYYX= -15.5958 YYYZ= -40.0627 ZZZX= -4.3005 ZZZY= -19.5235 XXYY= -304.0053 XXZZ= -277.4390 YYZZ= -131.3800 XXYZ= 0.6498 YYXZ= 15.7230 ZZXY= -5.2594 N-N= 5.726651906763D+02 E-N=-2.265390055951D+03 KE= 4.778646278886D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047881 0.000030427 -0.000025344 2 6 -0.000003421 -0.000025022 0.000001665 3 6 0.000002330 0.000000522 0.000002507 4 1 -0.000000536 -0.000001419 -0.000000368 5 8 -0.000008018 -0.000012594 0.000027709 6 1 -0.000000303 0.000010687 -0.000003714 7 8 -0.000014865 0.000002790 0.000001923 8 6 0.000002902 0.000006634 0.000003134 9 6 0.000002230 0.000000991 -0.000001249 10 1 0.000000862 -0.000001409 0.000000856 11 1 -0.000002690 0.000000540 -0.000000190 12 1 0.000001769 -0.000000248 -0.000000128 13 1 -0.000000668 -0.000002891 -0.000003502 14 1 0.000001211 -0.000002828 -0.000000476 15 7 -0.000027105 -0.000016382 0.000004119 16 6 0.000000104 0.000008163 -0.000003664 17 1 -0.000000634 -0.000000967 0.000000661 18 1 0.000002525 -0.000001409 -0.000000992 19 1 -0.000000711 -0.000001058 -0.000002362 20 6 0.000001271 0.000005980 -0.000004421 21 1 0.000001018 -0.000004009 0.000000534 22 1 -0.000004889 0.000000307 0.000001022 23 1 -0.000000262 0.000003195 0.000002279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047881 RMS 0.000010226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026024 RMS 0.000005558 Search for a local minimum. Step number 1 out of a maximum of 107 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 --- 0.00566 0.00587 0.00587 0.00838 0.00850 Eigenvalues --- 0.00931 0.01216 0.01577 0.01616 0.02292 Eigenvalues --- 0.04754 0.04754 0.05419 0.05671 0.05798 Eigenvalues --- 0.05824 0.07167 0.07179 0.07605 0.07660 Eigenvalues --- 0.09528 0.10006 0.11184 0.13040 0.13596 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17990 0.18687 0.20388 0.21965 0.22142 Eigenvalues --- 0.25000 0.30842 0.33610 0.33708 0.33785 Eigenvalues --- 0.34328 0.34478 0.34522 0.34618 0.34628 Eigenvalues --- 0.34688 0.34690 0.35101 0.35320 0.36406 Eigenvalues --- 0.36511 0.37280 0.38076 0.40143 0.44210 Eigenvalues --- 0.44681 0.53582 1.05559 RFO step: Lambda=-2.31935560D-08 EMin= 5.65948841D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020757 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80994 -0.00002 0.00000 -0.00007 -0.00007 2.80987 R2 2.66204 0.00002 0.00000 0.00005 0.00005 2.66209 R3 2.65648 -0.00001 0.00000 -0.00002 -0.00002 2.65646 R4 2.75426 0.00003 0.00000 0.00007 0.00007 2.75433 R5 2.26492 -0.00000 0.00000 -0.00000 -0.00000 2.26492 R6 2.00954 -0.00000 0.00000 -0.00000 -0.00000 2.00954 R7 1.83114 -0.00001 0.00000 -0.00002 -0.00002 1.83112 R8 2.71359 0.00001 0.00000 0.00002 0.00002 2.71361 R9 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R10 2.06779 0.00000 0.00000 0.00000 0.00000 2.06779 R11 2.06530 -0.00000 0.00000 -0.00000 -0.00000 2.06530 R12 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R13 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R14 2.06300 0.00000 0.00000 0.00000 0.00000 2.06300 R15 2.76752 -0.00000 0.00000 -0.00000 -0.00000 2.76752 R16 2.76590 -0.00000 0.00000 -0.00000 -0.00000 2.76589 R17 2.06181 0.00000 0.00000 0.00000 0.00000 2.06182 R18 2.05511 -0.00000 0.00000 -0.00000 -0.00000 2.05511 R19 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 R20 2.06184 0.00000 0.00000 0.00001 0.00001 2.06185 R21 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R22 2.05159 -0.00000 0.00000 -0.00001 -0.00001 2.05158 A1 1.85869 0.00001 0.00000 0.00005 0.00005 1.85874 A2 1.94409 -0.00000 0.00000 0.00001 0.00001 1.94409 A3 1.97485 -0.00001 0.00000 -0.00008 -0.00008 1.97477 A4 1.94146 0.00000 0.00000 0.00005 0.00005 1.94150 A5 1.90437 -0.00001 0.00000 -0.00006 -0.00006 1.90431 A6 1.84169 0.00001 0.00000 0.00003 0.00003 1.84172 A7 1.83339 0.00000 0.00000 0.00002 0.00002 1.83341 A8 2.02907 -0.00000 0.00000 -0.00000 -0.00000 2.02907 A9 1.87750 0.00000 0.00000 0.00001 0.00001 1.87751 A10 1.90948 -0.00000 0.00000 -0.00001 -0.00001 1.90947 A11 1.90993 -0.00000 0.00000 -0.00001 -0.00001 1.90992 A12 1.93677 -0.00000 0.00000 -0.00001 -0.00001 1.93676 A13 1.94095 -0.00000 0.00000 -0.00002 -0.00002 1.94093 A14 1.88907 0.00000 0.00000 0.00003 0.00003 1.88910 A15 1.91689 0.00000 0.00000 0.00001 0.00001 1.91690 A16 1.93655 -0.00000 0.00000 -0.00003 -0.00003 1.93652 A17 1.93596 0.00000 0.00000 0.00002 0.00002 1.93598 A18 1.89156 0.00000 0.00000 0.00000 0.00000 1.89156 A19 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A20 1.89147 0.00000 0.00000 -0.00000 -0.00000 1.89147 A21 1.98032 0.00000 0.00000 -0.00001 -0.00001 1.98031 A22 2.00589 -0.00000 0.00000 -0.00003 -0.00003 2.00586 A23 1.93656 -0.00000 0.00000 -0.00004 -0.00004 1.93651 A24 1.89095 -0.00000 0.00000 -0.00000 -0.00000 1.89094 A25 1.92515 -0.00000 0.00000 -0.00002 -0.00002 1.92513 A26 1.96480 0.00000 0.00000 0.00000 0.00000 1.96480 A27 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A28 1.89182 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A29 1.89426 0.00000 0.00000 0.00002 0.00002 1.89428 A30 1.88558 0.00000 0.00000 0.00001 0.00001 1.88558 A31 1.96261 -0.00000 0.00000 -0.00001 -0.00001 1.96260 A32 1.92477 -0.00000 0.00000 -0.00003 -0.00003 1.92474 A33 1.88793 0.00000 0.00000 0.00000 0.00000 1.88793 A34 1.89705 0.00000 0.00000 -0.00000 -0.00000 1.89705 A35 1.90446 0.00000 0.00000 0.00002 0.00002 1.90448 A36 3.18466 0.00000 0.00000 0.00002 0.00002 3.18468 A37 3.15832 -0.00000 0.00000 -0.00044 -0.00044 3.15788 A38 3.05692 0.00000 0.00000 0.00004 0.00004 3.05696 A39 3.11904 0.00000 0.00000 0.00019 0.00019 3.11923 D1 3.00480 -0.00001 0.00000 -0.00006 -0.00006 3.00474 D2 -1.15708 0.00000 0.00000 0.00001 0.00001 -1.15707 D3 0.86766 0.00001 0.00000 0.00004 0.00004 0.86770 D4 0.96715 0.00001 0.00000 -0.00004 -0.00004 0.96711 D5 -1.10356 -0.00001 0.00000 -0.00014 -0.00014 -1.10370 D6 3.11670 -0.00000 0.00000 -0.00011 -0.00011 3.11659 D7 -1.00605 0.00000 0.00000 -0.00002 -0.00002 -1.00607 D8 1.24852 -0.00000 0.00000 -0.00013 -0.00013 1.24839 D9 1.05969 -0.00000 0.00000 -0.00005 -0.00005 1.05964 D10 -2.96893 -0.00000 0.00000 -0.00015 -0.00015 -2.96909 D11 -3.13589 0.00000 0.00000 -0.00000 -0.00000 -3.13589 D12 -0.88133 -0.00000 0.00000 -0.00011 -0.00011 -0.88143 D13 3.02238 -0.00000 0.00000 -0.00007 -0.00007 3.02231 D14 -1.15536 -0.00000 0.00000 -0.00008 -0.00008 -1.15544 D15 0.91162 0.00000 0.00000 -0.00005 -0.00005 0.91158 D16 3.13248 0.00000 0.00000 0.00014 0.00014 3.13262 D17 -1.05976 0.00000 0.00000 0.00013 0.00013 -1.05963 D18 1.04364 0.00000 0.00000 0.00012 0.00012 1.04377 D19 1.04432 0.00000 0.00000 0.00015 0.00015 1.04447 D20 3.13526 0.00000 0.00000 0.00014 0.00014 3.13540 D21 -1.04452 0.00000 0.00000 0.00013 0.00013 -1.04439 D22 -1.05954 0.00000 0.00000 0.00013 0.00013 -1.05942 D23 1.03140 0.00000 0.00000 0.00012 0.00012 1.03152 D24 3.13481 -0.00000 0.00000 0.00011 0.00011 3.13491 D25 -2.88765 -0.00000 0.00000 0.00006 0.00006 -2.88760 D26 -0.81502 -0.00000 0.00000 0.00004 0.00004 -0.81497 D27 1.30361 0.00000 0.00000 0.00006 0.00006 1.30367 D28 1.10620 0.00000 0.00000 0.00015 0.00015 1.10635 D29 -3.10435 0.00000 0.00000 0.00013 0.00013 -3.10422 D30 -0.98572 0.00000 0.00000 0.00015 0.00015 -0.98557 D31 3.02167 -0.00000 0.00000 -0.00036 -0.00036 3.02131 D32 -1.17934 -0.00000 0.00000 -0.00036 -0.00036 -1.17969 D33 0.95060 -0.00000 0.00000 -0.00035 -0.00035 0.95025 D34 -0.98550 -0.00000 0.00000 -0.00044 -0.00044 -0.98595 D35 1.09668 -0.00000 0.00000 -0.00044 -0.00044 1.09624 D36 -3.05657 -0.00000 0.00000 -0.00043 -0.00043 -3.05700 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000905 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-1.159676D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4087 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4058 -DE/DX = 0.0 ! ! R4 R(1,15) 1.4575 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1985 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0634 -DE/DX = 0.0 ! ! R7 R(5,6) 0.969 -DE/DX = 0.0 ! ! R8 R(7,8) 1.436 -DE/DX = 0.0 ! ! R9 R(8,9) 1.5151 -DE/DX = 0.0 ! ! R10 R(8,13) 1.0942 -DE/DX = 0.0 ! ! R11 R(8,14) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0925 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0917 -DE/DX = 0.0 ! ! R15 R(15,16) 1.4645 -DE/DX = 0.0 ! ! R16 R(15,20) 1.4636 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0911 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0875 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0998 -DE/DX = 0.0 ! ! R20 R(20,21) 1.0911 -DE/DX = 0.0 ! ! R21 R(20,22) 1.1007 -DE/DX = 0.0 ! ! R22 R(20,23) 1.0857 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4951 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.388 -DE/DX = 0.0 ! ! A3 A(2,1,15) 113.1505 -DE/DX = 0.0 ! ! A4 A(5,1,7) 111.2372 -DE/DX = 0.0 ! ! A5 A(5,1,15) 109.1122 -DE/DX = 0.0 ! ! A6 A(7,1,15) 105.5212 -DE/DX = 0.0 ! ! A7 A(1,5,6) 105.0458 -DE/DX = 0.0 ! ! A8 A(1,7,8) 116.257 -DE/DX = 0.0 ! ! A9 A(7,8,9) 107.5728 -DE/DX = 0.0 ! ! A10 A(7,8,13) 109.4051 -DE/DX = 0.0 ! ! A11 A(7,8,14) 109.4311 -DE/DX = 0.0 ! ! A12 A(9,8,13) 110.9685 -DE/DX = 0.0 ! ! A13 A(9,8,14) 111.208 -DE/DX = 0.0 ! ! A14 A(13,8,14) 108.2359 -DE/DX = 0.0 ! ! A15 A(8,9,10) 109.8297 -DE/DX = 0.0 ! ! A16 A(8,9,11) 110.9559 -DE/DX = 0.0 ! ! A17 A(8,9,12) 110.9226 -DE/DX = 0.0 ! ! A18 A(10,9,11) 108.3783 -DE/DX = 0.0 ! ! A19 A(10,9,12) 108.2982 -DE/DX = 0.0 ! ! A20 A(11,9,12) 108.3735 -DE/DX = 0.0 ! ! A21 A(1,15,16) 113.4639 -DE/DX = 0.0 ! ! A22 A(1,15,20) 114.9293 -DE/DX = 0.0 ! ! A23 A(16,15,20) 110.9566 -DE/DX = 0.0 ! ! A24 A(15,16,17) 108.3434 -DE/DX = 0.0 ! ! A25 A(15,16,18) 110.3032 -DE/DX = 0.0 ! ! A26 A(15,16,19) 112.5746 -DE/DX = 0.0 ! ! A27 A(17,16,18) 108.6041 -DE/DX = 0.0 ! ! A28 A(17,16,19) 108.3932 -DE/DX = 0.0 ! ! A29 A(18,16,19) 108.5329 -DE/DX = 0.0 ! ! A30 A(15,20,21) 108.0355 -DE/DX = 0.0 ! ! A31 A(15,20,22) 112.4493 -DE/DX = 0.0 ! ! A32 A(15,20,23) 110.281 -DE/DX = 0.0 ! ! A33 A(21,20,22) 108.1706 -DE/DX = 0.0 ! ! A34 A(21,20,23) 108.6932 -DE/DX = 0.0 ! ! A35 A(22,20,23) 109.1172 -DE/DX = 0.0 ! ! A36 L(1,2,3,13,-1) 182.4674 -DE/DX = 0.0 ! ! A37 L(2,3,4,19,-1) 180.9585 -DE/DX = 0.0 ! ! A38 L(1,2,3,13,-2) 175.1488 -DE/DX = 0.0 ! ! A39 L(2,3,4,19,-2) 178.7076 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 172.1624 -DE/DX = 0.0 ! ! D2 D(7,1,5,6) -66.2955 -DE/DX = 0.0 ! ! D3 D(15,1,5,6) 49.713 -DE/DX = 0.0 ! ! D4 D(2,1,7,8) 55.4138 -DE/DX = 0.0 ! ! D5 D(5,1,7,8) -63.2296 -DE/DX = 0.0 ! ! D6 D(15,1,7,8) 178.5737 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -57.6422 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 71.5347 -DE/DX = 0.0 ! ! D9 D(5,1,15,16) 60.7158 -DE/DX = 0.0 ! ! D10 D(5,1,15,20) -170.1073 -DE/DX = 0.0 ! ! D11 D(7,1,15,16) -179.6732 -DE/DX = 0.0 ! ! D12 D(7,1,15,20) -50.4964 -DE/DX = 0.0 ! ! D13 D(1,7,8,9) 173.1696 -DE/DX = 0.0 ! ! D14 D(1,7,8,13) -66.1974 -DE/DX = 0.0 ! ! D15 D(1,7,8,14) 52.2322 -DE/DX = 0.0 ! ! D16 D(7,8,9,10) 179.4779 -DE/DX = 0.0 ! ! D17 D(7,8,9,11) -60.7198 -DE/DX = 0.0 ! ! D18 D(7,8,9,12) 59.7964 -DE/DX = 0.0 ! ! D19 D(13,8,9,10) 59.835 -DE/DX = 0.0 ! ! D20 D(13,8,9,11) 179.6373 -DE/DX = 0.0 ! ! D21 D(13,8,9,12) -59.8465 -DE/DX = 0.0 ! ! D22 D(14,8,9,10) -60.7074 -DE/DX = 0.0 ! ! D23 D(14,8,9,11) 59.0949 -DE/DX = 0.0 ! ! D24 D(14,8,9,12) 179.6111 -DE/DX = 0.0 ! ! D25 D(1,15,16,17) -165.4503 -DE/DX = 0.0 ! ! D26 D(1,15,16,18) -46.697 -DE/DX = 0.0 ! ! D27 D(1,15,16,19) 74.6916 -DE/DX = 0.0 ! ! D28 D(20,15,16,17) 63.3804 -DE/DX = 0.0 ! ! D29 D(20,15,16,18) -177.8663 -DE/DX = 0.0 ! ! D30 D(20,15,16,19) -56.4777 -DE/DX = 0.0 ! ! D31 D(1,15,20,21) 173.1287 -DE/DX = 0.0 ! ! D32 D(1,15,20,22) -67.5711 -DE/DX = 0.0 ! ! D33 D(1,15,20,23) 54.4654 -DE/DX = 0.0 ! ! D34 D(16,15,20,21) -56.4652 -DE/DX = 0.0 ! ! D35 D(16,15,20,22) 62.835 -DE/DX = 0.0 ! ! D36 D(16,15,20,23) -175.1285 -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 -0.213061 1.285795 -0.715804 3 6 0 -0.448668 2.265403 -1.364928 4 1 0 -0.644206 3.149508 -1.922559 5 8 0 0.014931 0.305442 1.375098 6 1 0 0.026993 -0.553507 1.823448 7 8 0 1.199501 -0.615619 -0.397926 8 6 0 2.392121 0.173557 -0.268041 9 6 0 3.571216 -0.723992 -0.583837 10 1 0 4.501071 -0.155894 -0.504774 11 1 0 3.620433 -1.563325 0.112358 12 1 0 3.497768 -1.121812 -1.597807 13 1 0 2.346312 1.018484 -0.961826 14 1 0 2.457454 0.569052 0.748705 15 7 0 -1.046517 -0.980634 -0.259684 16 6 0 -2.387896 -0.508550 0.090494 17 1 0 -3.059170 -1.368345 0.114286 18 1 0 -2.380371 -0.046907 1.075140 19 1 0 -2.781769 0.219276 -0.633811 20 6 0 -1.029644 -1.559612 -1.603845 21 1 0 -1.771909 -2.358616 -1.636837 22 1 0 -1.283026 -0.823397 -2.381802 23 1 0 -0.053251 -1.982633 -1.819145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486956 0.000000 3 C 2.682607 1.198543 0.000000 4 H 3.745749 2.261763 1.063404 0.000000 5 O 1.408692 2.320548 3.400605 4.404284 0.000000 6 H 1.905797 3.144592 4.282318 5.309934 0.968998 7 O 1.405751 2.389927 3.457144 4.460935 2.322751 8 C 2.413340 2.867846 3.694464 4.562126 2.892807 9 C 3.690341 4.286888 5.070114 5.879282 4.188594 10 H 4.531969 4.934171 5.576958 6.277712 4.885919 11 H 3.945142 4.847578 5.779197 6.673742 4.252816 12 H 4.005725 4.510516 5.205940 5.958656 4.796392 13 H 2.732691 2.585028 3.086942 3.795717 3.377126 14 H 2.631247 3.128923 3.973738 4.838874 2.535306 15 N 1.457490 2.457518 3.480768 4.470468 2.335204 16 C 2.443125 2.932524 3.684247 4.524845 2.843654 17 H 3.353200 3.979176 4.712422 5.512874 3.720391 18 H 2.612335 3.111400 3.877136 4.713548 2.439589 19 H 2.861475 2.782525 3.188186 3.849196 3.444513 20 C 2.462697 3.090593 3.876255 4.735605 3.666560 21 H 3.373717 4.069403 4.817308 5.629634 4.400199 22 H 2.827918 2.892934 3.357212 4.050058 4.131981 23 H 2.691274 3.453335 4.290510 5.167088 3.929774 6 7 8 9 10 6 H 0.000000 7 O 2.512595 0.000000 8 C 3.239873 1.435971 0.000000 9 C 4.287844 2.381457 1.515119 0.000000 10 H 5.059258 3.335135 2.147615 1.092528 0.000000 11 H 4.106138 2.649424 2.161068 1.091600 1.771225 12 H 4.906550 2.641586 2.160721 1.091692 1.770405 13 H 3.950715 2.074476 1.094229 2.163212 2.496206 14 H 2.884849 2.073802 1.092912 2.165201 2.504621 15 N 2.382079 2.279681 3.627183 4.636205 5.613911 16 C 2.972682 3.622076 4.841733 6.001013 6.923625 17 H 3.620718 4.354909 5.678046 6.698103 7.681830 18 H 2.571383 3.912651 4.962804 6.215468 7.061321 19 H 3.811097 4.074703 5.187004 6.422824 7.293638 20 C 3.724925 2.704524 4.061616 4.786083 5.810954 21 H 4.297446 3.660904 5.062079 5.685929 6.744170 22 H 4.412836 3.184631 4.355297 5.177473 6.117563 23 H 3.913735 2.336232 3.610391 4.030747 5.080000 11 12 13 14 15 11 H 0.000000 12 H 1.770493 0.000000 13 H 3.072945 2.512208 0.000000 14 H 2.510874 3.073661 1.772077 0.000000 15 N 4.717877 4.739307 4.000096 3.961841 0.000000 16 C 6.100250 6.153657 5.084480 5.007183 1.464509 17 H 6.682448 6.781259 6.006181 5.881253 2.083494 18 H 6.263874 6.546189 5.256027 4.887793 2.105414 19 H 6.687498 6.493103 5.200341 5.429839 2.142628 20 C 4.956671 4.548534 4.296027 4.714399 1.463649 21 H 5.724467 5.413012 5.368444 5.670058 2.078841 22 H 5.550877 4.853833 4.310563 5.072492 2.141038 23 H 4.171628 3.660565 3.936953 4.405518 2.102974 16 17 18 19 20 16 C 0.000000 17 H 1.091065 0.000000 18 H 1.087519 1.769239 0.000000 19 H 1.099766 1.776835 1.775525 0.000000 20 C 2.412543 2.665996 3.360015 2.678684 0.000000 21 H 2.604968 2.388328 3.615113 2.944725 1.091079 22 H 2.726190 3.111609 3.709117 2.527621 1.100651 23 H 3.357113 3.626438 4.188008 3.701112 1.085654 21 22 23 21 H 0.000000 22 H 1.775071 0.000000 23 H 1.768724 1.781224 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232956 0.112415 0.362318 2 6 0 -0.446017 1.398210 -0.353486 3 6 0 -0.681624 2.377818 -1.002610 4 1 0 -0.877162 3.261923 -1.560241 5 8 0 -0.218025 0.417857 1.737416 6 1 0 -0.205963 -0.441092 2.185766 7 8 0 0.966545 -0.503204 -0.035608 8 6 0 2.159165 0.285972 0.094277 9 6 0 3.338260 -0.611577 -0.221519 10 1 0 4.268115 -0.043479 -0.142456 11 1 0 3.387477 -1.450910 0.474676 12 1 0 3.264812 -1.009397 -1.235489 13 1 0 2.113356 1.130899 -0.599508 14 1 0 2.224498 0.681467 1.111023 15 7 0 -1.279473 -0.868219 0.102634 16 6 0 -2.620852 -0.396135 0.452812 17 1 0 -3.292126 -1.255930 0.476604 18 1 0 -2.613327 0.065508 1.437458 19 1 0 -3.014725 0.331691 -0.271493 20 6 0 -1.262600 -1.447197 -1.241527 21 1 0 -2.004865 -2.246201 -1.274519 22 1 0 -1.515982 -0.710982 -2.019484 23 1 0 -0.286207 -1.870218 -1.456827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8443755 0.9554357 0.8554580 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\30-M ay-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H13O2N 1,2-addition prod uct conformer 3 (THF, 298)\\0,1\C,0.,0.,0.\C,-0.213061,1.285795,-0.715 804\C,-0.448668,2.265403,-1.364928\H,-0.644206,3.149508,-1.922559\O,0. 014931,0.305442,1.375098\H,0.026993,-0.553507,1.823448\O,1.199501,-0.6 15619,-0.397926\C,2.392121,0.173557,-0.268041\C,3.571216,-0.723992,-0. 583837\H,4.501071,-0.155894,-0.504774\H,3.620433,-1.563325,0.112358\H, 3.497768,-1.121812,-1.597807\H,2.346312,1.018484,-0.961826\H,2.457454, 0.569052,0.748705\N,-1.046517,-0.980634,-0.259684\C,-2.387896,-0.50855 ,0.090494\H,-3.05917,-1.368345,0.114286\H,-2.380371,-0.046907,1.07514\ H,-2.781769,0.219276,-0.633811\C,-1.029644,-1.559612,-1.603845\H,-1.77 1909,-2.358616,-1.636837\H,-1.283026,-0.823397,-2.381802\H,-0.053251,- 1.982633,-1.819145\\Version=ES64L-G16RevC.01\State=1-A\HF=-479.8315551 \RMSD=3.289e-09\RMSF=1.023e-05\Dipole=0.0058595,-0.0473654,-0.2644798\ Quadrupole=1.7900865,-0.8458006,-0.9442859,0.7606481,0.7487605,-3.3100 227\PG=C01 [X(C7H13N1O2)]\\@ The archive entry for this job was punched. I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 12 minutes 2.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.8 seconds. File lengths (MBytes): RWF= 67 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 12:58:54 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-1704971/385323/Gau-230821.chk" ---------------------------------------------------- C7H13O2N 1,2-addition product conformer 3 (THF, 298) ---------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,-0.213061,1.285795,-0.715804 C,0,-0.448668,2.265403,-1.364928 H,0,-0.644206,3.149508,-1.922559 O,0,0.014931,0.305442,1.375098 H,0,0.026993,-0.553507,1.823448 O,0,1.199501,-0.615619,-0.397926 C,0,2.392121,0.173557,-0.268041 C,0,3.571216,-0.723992,-0.583837 H,0,4.501071,-0.155894,-0.504774 H,0,3.620433,-1.563325,0.112358 H,0,3.497768,-1.121812,-1.597807 H,0,2.346312,1.018484,-0.961826 H,0,2.457454,0.569052,0.748705 N,0,-1.046517,-0.980634,-0.259684 C,0,-2.387896,-0.50855,0.090494 H,0,-3.05917,-1.368345,0.114286 H,0,-2.380371,-0.046907,1.07514 H,0,-2.781769,0.219276,-0.633811 C,0,-1.029644,-1.559612,-1.603845 H,0,-1.771909,-2.358616,-1.636837 H,0,-1.283026,-0.823397,-2.381802 H,0,-0.053251,-1.982633,-1.819145 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4087 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.4058 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.4575 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.1985 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0634 calculate D2E/DX2 analytically ! ! R7 R(5,6) 0.969 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.436 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.5151 calculate D2E/DX2 analytically ! ! R10 R(8,13) 1.0942 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.0929 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0925 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0916 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0917 calculate D2E/DX2 analytically ! ! R15 R(15,16) 1.4645 calculate D2E/DX2 analytically ! ! R16 R(15,20) 1.4636 calculate D2E/DX2 analytically ! ! R17 R(16,17) 1.0911 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0875 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0998 calculate D2E/DX2 analytically ! ! R20 R(20,21) 1.0911 calculate D2E/DX2 analytically ! ! R21 R(20,22) 1.1007 calculate D2E/DX2 analytically ! ! R22 R(20,23) 1.0857 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 106.4951 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.388 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 113.1505 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 111.2372 calculate D2E/DX2 analytically ! ! A5 A(5,1,15) 109.1122 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 105.5212 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 105.0458 calculate D2E/DX2 analytically ! ! A8 A(1,7,8) 116.257 calculate D2E/DX2 analytically ! ! A9 A(7,8,9) 107.5728 calculate D2E/DX2 analytically ! ! A10 A(7,8,13) 109.4051 calculate D2E/DX2 analytically ! ! A11 A(7,8,14) 109.4311 calculate D2E/DX2 analytically ! ! A12 A(9,8,13) 110.9685 calculate D2E/DX2 analytically ! ! A13 A(9,8,14) 111.208 calculate D2E/DX2 analytically ! ! A14 A(13,8,14) 108.2359 calculate D2E/DX2 analytically ! ! A15 A(8,9,10) 109.8297 calculate D2E/DX2 analytically ! ! A16 A(8,9,11) 110.9559 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 110.9226 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 108.3783 calculate D2E/DX2 analytically ! ! A19 A(10,9,12) 108.2982 calculate D2E/DX2 analytically ! ! A20 A(11,9,12) 108.3735 calculate D2E/DX2 analytically ! ! A21 A(1,15,16) 113.4639 calculate D2E/DX2 analytically ! ! A22 A(1,15,20) 114.9293 calculate D2E/DX2 analytically ! ! A23 A(16,15,20) 110.9566 calculate D2E/DX2 analytically ! ! A24 A(15,16,17) 108.3434 calculate D2E/DX2 analytically ! ! A25 A(15,16,18) 110.3032 calculate D2E/DX2 analytically ! ! A26 A(15,16,19) 112.5746 calculate D2E/DX2 analytically ! ! A27 A(17,16,18) 108.6041 calculate D2E/DX2 analytically ! ! A28 A(17,16,19) 108.3932 calculate D2E/DX2 analytically ! ! A29 A(18,16,19) 108.5329 calculate D2E/DX2 analytically ! ! A30 A(15,20,21) 108.0355 calculate D2E/DX2 analytically ! ! A31 A(15,20,22) 112.4493 calculate D2E/DX2 analytically ! ! A32 A(15,20,23) 110.281 calculate D2E/DX2 analytically ! ! A33 A(21,20,22) 108.1706 calculate D2E/DX2 analytically ! ! A34 A(21,20,23) 108.6932 calculate D2E/DX2 analytically ! ! A35 A(22,20,23) 109.1172 calculate D2E/DX2 analytically ! ! A36 L(1,2,3,13,-1) 182.4674 calculate D2E/DX2 analytically ! ! A37 L(2,3,4,19,-1) 180.9585 calculate D2E/DX2 analytically ! ! A38 L(1,2,3,13,-2) 175.1488 calculate D2E/DX2 analytically ! ! A39 L(2,3,4,19,-2) 178.7076 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) 172.1624 calculate D2E/DX2 analytically ! ! D2 D(7,1,5,6) -66.2955 calculate D2E/DX2 analytically ! ! D3 D(15,1,5,6) 49.713 calculate D2E/DX2 analytically ! ! D4 D(2,1,7,8) 55.4138 calculate D2E/DX2 analytically ! ! D5 D(5,1,7,8) -63.2296 calculate D2E/DX2 analytically ! ! D6 D(15,1,7,8) 178.5737 calculate D2E/DX2 analytically ! ! D7 D(2,1,15,16) -57.6422 calculate D2E/DX2 analytically ! ! D8 D(2,1,15,20) 71.5347 calculate D2E/DX2 analytically ! ! D9 D(5,1,15,16) 60.7158 calculate D2E/DX2 analytically ! ! D10 D(5,1,15,20) -170.1073 calculate D2E/DX2 analytically ! ! D11 D(7,1,15,16) -179.6732 calculate D2E/DX2 analytically ! ! D12 D(7,1,15,20) -50.4964 calculate D2E/DX2 analytically ! ! D13 D(1,7,8,9) 173.1696 calculate D2E/DX2 analytically ! ! D14 D(1,7,8,13) -66.1974 calculate D2E/DX2 analytically ! ! D15 D(1,7,8,14) 52.2322 calculate D2E/DX2 analytically ! ! D16 D(7,8,9,10) 179.4779 calculate D2E/DX2 analytically ! ! D17 D(7,8,9,11) -60.7198 calculate D2E/DX2 analytically ! ! D18 D(7,8,9,12) 59.7964 calculate D2E/DX2 analytically ! ! D19 D(13,8,9,10) 59.835 calculate D2E/DX2 analytically ! ! D20 D(13,8,9,11) 179.6373 calculate D2E/DX2 analytically ! ! D21 D(13,8,9,12) -59.8465 calculate D2E/DX2 analytically ! ! D22 D(14,8,9,10) -60.7074 calculate D2E/DX2 analytically ! ! D23 D(14,8,9,11) 59.0949 calculate D2E/DX2 analytically ! ! D24 D(14,8,9,12) 179.6111 calculate D2E/DX2 analytically ! ! D25 D(1,15,16,17) -165.4503 calculate D2E/DX2 analytically ! ! D26 D(1,15,16,18) -46.697 calculate D2E/DX2 analytically ! ! D27 D(1,15,16,19) 74.6916 calculate D2E/DX2 analytically ! ! D28 D(20,15,16,17) 63.3804 calculate D2E/DX2 analytically ! ! D29 D(20,15,16,18) -177.8663 calculate D2E/DX2 analytically ! ! D30 D(20,15,16,19) -56.4777 calculate D2E/DX2 analytically ! ! D31 D(1,15,20,21) 173.1287 calculate D2E/DX2 analytically ! ! D32 D(1,15,20,22) -67.5711 calculate D2E/DX2 analytically ! ! D33 D(1,15,20,23) 54.4654 calculate D2E/DX2 analytically ! ! D34 D(16,15,20,21) -56.4652 calculate D2E/DX2 analytically ! ! D35 D(16,15,20,22) 62.835 calculate D2E/DX2 analytically ! ! D36 D(16,15,20,23) -175.1285 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 -0.213061 1.285795 -0.715804 3 6 0 -0.448668 2.265403 -1.364928 4 1 0 -0.644206 3.149508 -1.922559 5 8 0 0.014931 0.305442 1.375098 6 1 0 0.026993 -0.553507 1.823448 7 8 0 1.199501 -0.615619 -0.397926 8 6 0 2.392121 0.173557 -0.268041 9 6 0 3.571216 -0.723992 -0.583837 10 1 0 4.501071 -0.155894 -0.504774 11 1 0 3.620433 -1.563325 0.112358 12 1 0 3.497768 -1.121812 -1.597807 13 1 0 2.346312 1.018484 -0.961826 14 1 0 2.457454 0.569052 0.748705 15 7 0 -1.046517 -0.980634 -0.259684 16 6 0 -2.387896 -0.508550 0.090494 17 1 0 -3.059170 -1.368345 0.114286 18 1 0 -2.380371 -0.046907 1.075140 19 1 0 -2.781769 0.219276 -0.633811 20 6 0 -1.029644 -1.559612 -1.603845 21 1 0 -1.771909 -2.358616 -1.636837 22 1 0 -1.283026 -0.823397 -2.381802 23 1 0 -0.053251 -1.982633 -1.819145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486956 0.000000 3 C 2.682607 1.198543 0.000000 4 H 3.745749 2.261763 1.063404 0.000000 5 O 1.408692 2.320548 3.400605 4.404284 0.000000 6 H 1.905797 3.144592 4.282318 5.309934 0.968998 7 O 1.405751 2.389927 3.457144 4.460935 2.322751 8 C 2.413340 2.867846 3.694464 4.562126 2.892807 9 C 3.690341 4.286888 5.070114 5.879282 4.188594 10 H 4.531969 4.934171 5.576958 6.277712 4.885919 11 H 3.945142 4.847578 5.779197 6.673742 4.252816 12 H 4.005725 4.510516 5.205940 5.958656 4.796392 13 H 2.732691 2.585028 3.086942 3.795717 3.377126 14 H 2.631247 3.128923 3.973738 4.838874 2.535306 15 N 1.457490 2.457518 3.480768 4.470468 2.335204 16 C 2.443125 2.932524 3.684247 4.524845 2.843654 17 H 3.353200 3.979176 4.712422 5.512874 3.720391 18 H 2.612335 3.111400 3.877136 4.713548 2.439589 19 H 2.861475 2.782525 3.188186 3.849196 3.444513 20 C 2.462697 3.090593 3.876255 4.735605 3.666560 21 H 3.373717 4.069403 4.817308 5.629634 4.400199 22 H 2.827918 2.892934 3.357212 4.050058 4.131981 23 H 2.691274 3.453335 4.290510 5.167088 3.929774 6 7 8 9 10 6 H 0.000000 7 O 2.512595 0.000000 8 C 3.239873 1.435971 0.000000 9 C 4.287844 2.381457 1.515119 0.000000 10 H 5.059258 3.335135 2.147615 1.092528 0.000000 11 H 4.106138 2.649424 2.161068 1.091600 1.771225 12 H 4.906550 2.641586 2.160721 1.091692 1.770405 13 H 3.950715 2.074476 1.094229 2.163212 2.496206 14 H 2.884849 2.073802 1.092912 2.165201 2.504621 15 N 2.382079 2.279681 3.627183 4.636205 5.613911 16 C 2.972682 3.622076 4.841733 6.001013 6.923625 17 H 3.620718 4.354909 5.678046 6.698103 7.681830 18 H 2.571383 3.912651 4.962804 6.215468 7.061321 19 H 3.811097 4.074703 5.187004 6.422824 7.293638 20 C 3.724925 2.704524 4.061616 4.786083 5.810954 21 H 4.297446 3.660904 5.062079 5.685929 6.744170 22 H 4.412836 3.184631 4.355297 5.177473 6.117563 23 H 3.913735 2.336232 3.610391 4.030747 5.080000 11 12 13 14 15 11 H 0.000000 12 H 1.770493 0.000000 13 H 3.072945 2.512208 0.000000 14 H 2.510874 3.073661 1.772077 0.000000 15 N 4.717877 4.739307 4.000096 3.961841 0.000000 16 C 6.100250 6.153657 5.084480 5.007183 1.464509 17 H 6.682448 6.781259 6.006181 5.881253 2.083494 18 H 6.263874 6.546189 5.256027 4.887793 2.105414 19 H 6.687498 6.493103 5.200341 5.429839 2.142628 20 C 4.956671 4.548534 4.296027 4.714399 1.463649 21 H 5.724467 5.413012 5.368444 5.670058 2.078841 22 H 5.550877 4.853833 4.310563 5.072492 2.141038 23 H 4.171628 3.660565 3.936953 4.405518 2.102974 16 17 18 19 20 16 C 0.000000 17 H 1.091065 0.000000 18 H 1.087519 1.769239 0.000000 19 H 1.099766 1.776835 1.775525 0.000000 20 C 2.412543 2.665996 3.360015 2.678684 0.000000 21 H 2.604968 2.388328 3.615113 2.944725 1.091079 22 H 2.726190 3.111609 3.709117 2.527621 1.100651 23 H 3.357113 3.626438 4.188008 3.701112 1.085654 21 22 23 21 H 0.000000 22 H 1.775071 0.000000 23 H 1.768724 1.781224 0.000000 Stoichiometry C7H13NO2 Framework group C1[X(C7H13NO2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.232956 0.112415 0.362318 2 6 0 -0.446017 1.398210 -0.353486 3 6 0 -0.681624 2.377818 -1.002610 4 1 0 -0.877162 3.261923 -1.560241 5 8 0 -0.218025 0.417857 1.737416 6 1 0 -0.205963 -0.441092 2.185766 7 8 0 0.966545 -0.503204 -0.035608 8 6 0 2.159165 0.285972 0.094277 9 6 0 3.338260 -0.611577 -0.221519 10 1 0 4.268115 -0.043479 -0.142456 11 1 0 3.387477 -1.450910 0.474676 12 1 0 3.264812 -1.009397 -1.235489 13 1 0 2.113356 1.130899 -0.599508 14 1 0 2.224498 0.681467 1.111023 15 7 0 -1.279473 -0.868219 0.102634 16 6 0 -2.620852 -0.396135 0.452812 17 1 0 -3.292126 -1.255930 0.476604 18 1 0 -2.613327 0.065508 1.437458 19 1 0 -3.014725 0.331691 -0.271493 20 6 0 -1.262600 -1.447197 -1.241527 21 1 0 -2.004865 -2.246201 -1.274519 22 1 0 -1.515982 -0.710982 -2.019484 23 1 0 -0.286207 -1.870218 -1.456827 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8443755 0.9554357 0.8554580 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 368 symmetry adapted cartesian basis functions of A symmetry. There are 348 symmetry adapted basis functions of A symmetry. 348 basis functions, 524 primitive gaussians, 368 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 572.6651906763 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 348 RedAO= T EigKep= 5.27D-06 NBF= 348 NBsUse= 347 1.00D-06 EigRej= 8.55D-07 NBFU= 347 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385323/Gau-230821.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -479.831555081 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 347 NBasis= 348 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 347 NOA= 39 NOB= 39 NVA= 308 NVB= 308 **** Warning!!: The largest alpha MO coefficient is 0.88269139D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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 canonical form, NReq=1868988225. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.67D-14 1.39D-09 XBig12= 8.57D+01 2.67D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.67D-14 1.39D-09 XBig12= 1.81D+01 4.79D-01. 69 vectors produced by pass 2 Test12= 1.67D-14 1.39D-09 XBig12= 3.32D-01 6.31D-02. 69 vectors produced by pass 3 Test12= 1.67D-14 1.39D-09 XBig12= 1.17D-03 4.37D-03. 69 vectors produced by pass 4 Test12= 1.67D-14 1.39D-09 XBig12= 2.60D-06 1.79D-04. 50 vectors produced by pass 5 Test12= 1.67D-14 1.39D-09 XBig12= 3.64D-09 4.76D-06. 8 vectors produced by pass 6 Test12= 1.67D-14 1.39D-09 XBig12= 4.71D-12 2.16D-07. 3 vectors produced by pass 7 Test12= 1.67D-14 1.39D-09 XBig12= 6.98D-15 9.73D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 406 with 72 vectors. Isotropic polarizability for W= 0.000000 101.76 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13940 -19.13782 -14.32117 -10.33086 -10.21723 Alpha occ. eigenvalues -- -10.18723 -10.18485 -10.17887 -10.17493 -10.16314 Alpha occ. eigenvalues -- -1.09271 -1.01755 -0.92406 -0.77917 -0.76156 Alpha occ. eigenvalues -- -0.70817 -0.69755 -0.63486 -0.61773 -0.54814 Alpha occ. eigenvalues -- -0.54154 -0.51631 -0.50948 -0.46995 -0.45092 Alpha occ. eigenvalues -- -0.44374 -0.42137 -0.41108 -0.39521 -0.38770 Alpha occ. eigenvalues -- -0.37751 -0.37327 -0.36887 -0.33955 -0.31486 Alpha occ. eigenvalues -- -0.29934 -0.29569 -0.28050 -0.23815 Alpha virt. eigenvalues -- 0.00163 0.00969 0.01265 0.01752 0.02098 Alpha virt. eigenvalues -- 0.02408 0.03532 0.04219 0.04821 0.05440 Alpha virt. eigenvalues -- 0.06368 0.06830 0.07179 0.07858 0.08314 Alpha virt. eigenvalues -- 0.08782 0.09310 0.10457 0.10814 0.11099 Alpha virt. eigenvalues -- 0.11899 0.13013 0.13727 0.14248 0.15024 Alpha virt. eigenvalues -- 0.15423 0.16145 0.16609 0.17017 0.17934 Alpha virt. eigenvalues -- 0.18738 0.19085 0.19387 0.19848 0.20026 Alpha virt. eigenvalues -- 0.20724 0.21457 0.22076 0.22318 0.23345 Alpha virt. eigenvalues -- 0.24072 0.25006 0.25367 0.25660 0.26280 Alpha virt. eigenvalues -- 0.26611 0.27290 0.27459 0.27940 0.29158 Alpha virt. eigenvalues -- 0.30605 0.30889 0.32211 0.33739 0.34065 Alpha virt. eigenvalues -- 0.35433 0.36795 0.37487 0.37803 0.38473 Alpha virt. eigenvalues -- 0.39351 0.40386 0.42394 0.42838 0.44622 Alpha virt. eigenvalues -- 0.46222 0.47585 0.47854 0.50665 0.51575 Alpha virt. eigenvalues -- 0.52209 0.52726 0.53608 0.54713 0.55107 Alpha virt. eigenvalues -- 0.56442 0.56647 0.58745 0.59516 0.60307 Alpha virt. eigenvalues -- 0.61687 0.62483 0.62969 0.63371 0.64440 Alpha virt. eigenvalues -- 0.65134 0.65884 0.66985 0.68778 0.68964 Alpha virt. eigenvalues -- 0.69882 0.70183 0.70926 0.72039 0.72380 Alpha virt. eigenvalues -- 0.73707 0.74684 0.76055 0.76656 0.78615 Alpha virt. eigenvalues -- 0.80125 0.81196 0.81959 0.84343 0.86323 Alpha virt. eigenvalues -- 0.88384 0.89258 0.89879 0.93587 0.93938 Alpha virt. eigenvalues -- 0.94660 0.96167 0.97257 0.99292 1.00956 Alpha virt. eigenvalues -- 1.01650 1.03508 1.05916 1.07199 1.09226 Alpha virt. eigenvalues -- 1.10650 1.12045 1.12697 1.13783 1.15951 Alpha virt. eigenvalues -- 1.17144 1.18052 1.19400 1.20435 1.21433 Alpha virt. eigenvalues -- 1.21974 1.23330 1.23733 1.27019 1.27663 Alpha virt. eigenvalues -- 1.29681 1.32075 1.33954 1.36163 1.36493 Alpha virt. eigenvalues -- 1.37819 1.38986 1.43177 1.46068 1.46719 Alpha virt. eigenvalues -- 1.47388 1.49610 1.52078 1.52709 1.53679 Alpha virt. eigenvalues -- 1.56481 1.59893 1.61824 1.63903 1.66417 Alpha virt. eigenvalues -- 1.70363 1.73297 1.74160 1.76658 1.79156 Alpha virt. eigenvalues -- 1.80012 1.81224 1.82248 1.86971 1.89325 Alpha virt. eigenvalues -- 1.90933 1.92210 1.93780 1.94345 1.97641 Alpha virt. eigenvalues -- 1.99296 2.00991 2.02074 2.04195 2.06796 Alpha virt. eigenvalues -- 2.09228 2.13417 2.16040 2.17272 2.18522 Alpha virt. eigenvalues -- 2.20824 2.23061 2.24293 2.25755 2.27077 Alpha virt. eigenvalues -- 2.27741 2.30189 2.31422 2.33492 2.34920 Alpha virt. eigenvalues -- 2.35960 2.37593 2.38924 2.40359 2.41798 Alpha virt. eigenvalues -- 2.43347 2.44740 2.45621 2.47604 2.50069 Alpha virt. eigenvalues -- 2.51386 2.53767 2.56593 2.66645 2.68016 Alpha virt. eigenvalues -- 2.69147 2.69872 2.72084 2.74233 2.78216 Alpha virt. eigenvalues -- 2.79582 2.81081 2.83236 2.85793 2.93768 Alpha virt. eigenvalues -- 2.94529 2.95666 2.99878 3.02061 3.02493 Alpha virt. eigenvalues -- 3.04262 3.10660 3.16664 3.19144 3.19300 Alpha virt. eigenvalues -- 3.23031 3.25100 3.25674 3.27909 3.28332 Alpha virt. eigenvalues -- 3.29644 3.30243 3.31745 3.35238 3.35674 Alpha virt. eigenvalues -- 3.40859 3.41610 3.42587 3.44014 3.44417 Alpha virt. eigenvalues -- 3.45548 3.48136 3.49278 3.50530 3.52736 Alpha virt. eigenvalues -- 3.55131 3.56222 3.57947 3.59245 3.61108 Alpha virt. eigenvalues -- 3.63045 3.65359 3.66969 3.68742 3.74114 Alpha virt. eigenvalues -- 3.74958 3.79966 3.83526 3.86313 3.89386 Alpha virt. eigenvalues -- 3.98555 3.99788 4.02078 4.12164 4.19840 Alpha virt. eigenvalues -- 4.20790 4.22221 4.23755 4.25357 4.25780 Alpha virt. eigenvalues -- 4.27218 4.27717 4.29671 4.50237 4.77289 Alpha virt. eigenvalues -- 4.98293 4.99466 5.14910 5.15146 5.26208 Alpha virt. eigenvalues -- 5.27891 5.32937 5.38833 5.46909 5.58044 Alpha virt. eigenvalues -- 5.64341 5.79021 6.01345 6.89731 7.00222 Alpha virt. eigenvalues -- 7.05101 7.07120 7.14123 7.19798 7.27038 Alpha virt. eigenvalues -- 7.36947 7.47061 7.61309 23.56191 23.91437 Alpha virt. eigenvalues -- 23.95532 24.03338 24.08723 24.13322 24.76973 Alpha virt. eigenvalues -- 35.56199 50.05979 50.07614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.422126 -1.684587 1.071077 0.005882 0.404870 0.020764 2 C -1.684587 7.927120 -0.954191 -0.058364 -0.117339 -0.023939 3 C 1.071077 -0.954191 6.078261 0.437490 0.017923 0.003850 4 H 0.005882 -0.058364 0.437490 0.468751 -0.000035 0.000028 5 O 0.404870 -0.117339 0.017923 -0.000035 8.137562 0.196302 6 H 0.020764 -0.023939 0.003850 0.000028 0.196302 0.501529 7 O 0.319494 -0.039238 -0.009744 0.000010 -0.068374 0.001949 8 C -0.279686 0.194688 -0.076576 0.001989 -0.038156 0.011034 9 C 0.034355 -0.032231 0.013508 -0.000012 -0.003269 -0.000724 10 H 0.004651 -0.000907 0.000564 0.000001 0.000152 0.000009 11 H -0.001597 -0.001977 -0.000026 0.000000 -0.000060 -0.000071 12 H -0.014021 0.007723 -0.002144 -0.000000 -0.000105 0.000040 13 H -0.020428 -0.014546 0.005169 0.000238 -0.000161 0.000015 14 H -0.026091 0.023645 -0.007614 -0.000029 0.001523 0.000195 15 N -0.050045 0.217725 -0.097355 -0.000306 -0.085670 0.020472 16 C -0.131994 -0.000142 -0.020911 0.000478 -0.022707 -0.001629 17 H 0.053238 -0.010006 0.004604 -0.000001 0.001020 -0.000674 18 H 0.014911 -0.015479 0.003149 -0.000002 0.000963 -0.000186 19 H -0.089668 0.048052 -0.017558 0.000100 -0.000870 0.000447 20 C -0.251369 0.151922 -0.091005 0.000424 -0.000437 0.006930 21 H 0.051165 -0.014992 0.005430 -0.000001 -0.000221 -0.000108 22 H -0.110789 0.072262 -0.028079 0.000073 -0.000231 0.000199 23 H 0.043158 -0.024867 0.007052 -0.000004 0.000114 -0.000074 7 8 9 10 11 12 1 C 0.319494 -0.279686 0.034355 0.004651 -0.001597 -0.014021 2 C -0.039238 0.194688 -0.032231 -0.000907 -0.001977 0.007723 3 C -0.009744 -0.076576 0.013508 0.000564 -0.000026 -0.002144 4 H 0.000010 0.001989 -0.000012 0.000001 0.000000 -0.000000 5 O -0.068374 -0.038156 -0.003269 0.000152 -0.000060 -0.000105 6 H 0.001949 0.011034 -0.000724 0.000009 -0.000071 0.000040 7 O 8.271880 0.146752 -0.074047 0.011225 -0.002749 -0.000676 8 C 0.146752 5.080229 0.152130 -0.049947 -0.045435 -0.020593 9 C -0.074047 0.152130 5.239015 0.412633 0.428148 0.407148 10 H 0.011225 -0.049947 0.412633 0.560648 -0.028018 -0.028067 11 H -0.002749 -0.045435 0.428148 -0.028018 0.561484 -0.031863 12 H -0.000676 -0.020593 0.407148 -0.028067 -0.031863 0.561034 13 H -0.032666 0.429693 -0.021339 -0.002773 0.007112 -0.008793 14 H -0.047986 0.464935 -0.066970 -0.003456 -0.008469 0.007357 15 N -0.027878 0.002954 -0.008172 0.000125 0.000459 0.000171 16 C 0.010337 -0.011383 -0.004450 0.000060 -0.000092 -0.000001 17 H -0.000490 0.001030 0.000169 0.000000 0.000000 -0.000000 18 H -0.000292 0.001219 0.000077 -0.000000 0.000000 -0.000000 19 H 0.001276 -0.003330 -0.000324 0.000000 -0.000000 0.000001 20 C -0.045796 0.011442 -0.011084 -0.000007 0.000367 0.000046 21 H 0.002279 0.000684 0.000065 -0.000000 0.000000 0.000005 22 H 0.003903 -0.002793 -0.000277 0.000001 -0.000002 0.000007 23 H -0.019517 -0.001219 -0.000317 -0.000020 0.000038 0.000107 13 14 15 16 17 18 1 C -0.020428 -0.026091 -0.050045 -0.131994 0.053238 0.014911 2 C -0.014546 0.023645 0.217725 -0.000142 -0.010006 -0.015479 3 C 0.005169 -0.007614 -0.097355 -0.020911 0.004604 0.003149 4 H 0.000238 -0.000029 -0.000306 0.000478 -0.000001 -0.000002 5 O -0.000161 0.001523 -0.085670 -0.022707 0.001020 0.000963 6 H 0.000015 0.000195 0.020472 -0.001629 -0.000674 -0.000186 7 O -0.032666 -0.047986 -0.027878 0.010337 -0.000490 -0.000292 8 C 0.429693 0.464935 0.002954 -0.011383 0.001030 0.001219 9 C -0.021339 -0.066970 -0.008172 -0.004450 0.000169 0.000077 10 H -0.002773 -0.003456 0.000125 0.000060 0.000000 -0.000000 11 H 0.007112 -0.008469 0.000459 -0.000092 0.000000 0.000000 12 H -0.008793 0.007357 0.000171 -0.000001 -0.000000 -0.000000 13 H 0.584376 -0.052793 0.003953 -0.000963 0.000004 0.000004 14 H -0.052793 0.578839 0.002024 0.001438 -0.000005 -0.000008 15 N 0.003953 0.002024 6.824625 0.259839 -0.075422 -0.048671 16 C -0.000963 0.001438 0.259839 5.023981 0.401226 0.421048 17 H 0.000004 -0.000005 -0.075422 0.401226 0.580886 -0.019578 18 H 0.000004 -0.000008 -0.048671 0.421048 -0.019578 0.531549 19 H -0.000026 0.000022 -0.005551 0.427842 -0.043005 -0.036196 20 C 0.000137 0.000249 0.369511 -0.085230 -0.014153 0.003730 21 H -0.000008 0.000009 -0.065102 -0.007062 0.005135 0.000603 22 H -0.000073 0.000041 -0.012531 0.005664 -0.002867 -0.000711 23 H 0.000247 -0.000162 -0.041069 0.006833 0.000598 -0.000440 19 20 21 22 23 1 C -0.089668 -0.251369 0.051165 -0.110789 0.043158 2 C 0.048052 0.151922 -0.014992 0.072262 -0.024867 3 C -0.017558 -0.091005 0.005430 -0.028079 0.007052 4 H 0.000100 0.000424 -0.000001 0.000073 -0.000004 5 O -0.000870 -0.000437 -0.000221 -0.000231 0.000114 6 H 0.000447 0.006930 -0.000108 0.000199 -0.000074 7 O 0.001276 -0.045796 0.002279 0.003903 -0.019517 8 C -0.003330 0.011442 0.000684 -0.002793 -0.001219 9 C -0.000324 -0.011084 0.000065 -0.000277 -0.000317 10 H 0.000000 -0.000007 -0.000000 0.000001 -0.000020 11 H -0.000000 0.000367 0.000000 -0.000002 0.000038 12 H 0.000001 0.000046 0.000005 0.000007 0.000107 13 H -0.000026 0.000137 -0.000008 -0.000073 0.000247 14 H 0.000022 0.000249 0.000009 0.000041 -0.000162 15 N -0.005551 0.369511 -0.065102 -0.012531 -0.041069 16 C 0.427842 -0.085230 -0.007062 0.005664 0.006833 17 H -0.043005 -0.014153 0.005135 -0.002867 0.000598 18 H -0.036196 0.003730 0.000603 -0.000711 -0.000440 19 H 0.571940 0.013474 -0.003002 0.014915 -0.000695 20 C 0.013474 5.007382 0.394092 0.436402 0.411562 21 H -0.003002 0.394092 0.578854 -0.039990 -0.022801 22 H 0.014915 0.436402 -0.039990 0.584626 -0.037030 23 H -0.000695 0.411562 -0.022801 -0.037030 0.528250 Mulliken charges: 1 1 C 0.214586 2 C 0.349667 3 C -0.342873 4 H 0.143289 5 O -0.422795 6 H 0.263641 7 O -0.399652 8 C 0.030338 9 C -0.464033 10 H 0.123126 11 H 0.122753 12 H 0.122626 13 H 0.123620 14 H 0.133307 15 N -0.184084 16 C -0.272183 17 H 0.118288 18 H 0.144310 19 H 0.122157 20 C -0.308586 21 H 0.114965 22 H 0.117281 23 H 0.150255 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.214586 2 C 0.349667 3 C -0.199585 5 O -0.159154 7 O -0.399652 8 C 0.287266 9 C -0.095528 15 N -0.184084 16 C 0.112572 20 C 0.073913 APT charges: 1 1 C 1.330942 2 C -0.184729 3 C -0.286225 4 H 0.221393 5 O -0.679143 6 H 0.272641 7 O -0.884939 8 C 0.510477 9 C 0.050948 10 H -0.014185 11 H -0.011123 12 H -0.009288 13 H -0.041847 14 H -0.032430 15 N -0.716330 16 C 0.285441 17 H -0.020536 18 H 0.020611 19 H -0.047846 20 C 0.281736 21 H -0.019267 22 H -0.049264 23 H 0.022966 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.330942 2 C -0.184729 3 C -0.064832 5 O -0.406502 7 O -0.884939 8 C 0.436200 9 C 0.016351 15 N -0.716330 16 C 0.237669 20 C 0.236170 Electronic spatial extent (au): = 1609.1975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0149 Y= -0.1204 Z= -0.6722 Tot= 0.6831 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.0563 YY= -60.6017 ZZ= -60.7342 XY= 1.0231 XZ= 1.0071 YZ= -4.4521 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4077 YY= -1.1376 ZZ= -1.2701 XY= 1.0231 XZ= 1.0071 YZ= -4.4521 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.7840 YYY= 10.6812 ZZZ= 12.9221 XYY= -5.2195 XXY= -3.5649 XXZ= 4.1308 XZZ= 0.0202 YZZ= -5.4444 YYZ= -12.6081 XYZ= 2.3535 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1274.8390 YYYY= -485.9392 ZZZZ= -337.6382 XXXY= 22.6856 XXXZ= -6.4142 YYYX= -15.5958 YYYZ= -40.0627 ZZZX= -4.3005 ZZZY= -19.5235 XXYY= -304.0053 XXZZ= -277.4391 YYZZ= -131.3800 XXYZ= 0.6498 YYXZ= 15.7230 ZZXY= -5.2594 N-N= 5.726651906763D+02 E-N=-2.265390058850D+03 KE= 4.778646286166D+02 Exact polarizability: 109.209 -1.540 104.216 1.460 -6.492 91.841 Approx polarizability: 132.789 -4.134 155.669 4.067 -16.854 137.449 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.2917 -1.7737 -0.0006 -0.0003 0.0002 5.4722 Low frequencies --- 46.1788 86.3321 107.8857 Diagonal vibrational polarizability: 37.2696110 12.5951285 22.2467253 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 -- 46.1736 86.3318 107.8855 Red. masses -- 2.0566 2.6261 2.7551 Frc consts -- 0.0026 0.0115 0.0189 IR Inten -- 0.0757 0.2780 4.2544 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.03 0.00 -0.00 0.00 -0.02 -0.03 0.07 2 6 -0.02 0.01 0.00 0.01 -0.03 -0.05 0.05 -0.03 0.04 3 6 -0.04 0.02 0.03 0.02 -0.09 -0.15 0.20 -0.03 -0.01 4 1 -0.06 0.03 0.06 0.03 -0.14 -0.23 0.31 -0.02 -0.04 5 8 0.05 -0.03 -0.02 -0.03 0.03 -0.01 -0.10 -0.01 0.06 6 1 0.10 -0.03 -0.04 0.06 0.04 0.01 -0.04 0.00 0.08 7 8 0.00 0.00 -0.06 0.01 -0.01 0.05 -0.01 -0.06 0.16 8 6 -0.01 0.04 -0.15 0.01 -0.02 0.10 -0.05 0.06 -0.15 9 6 0.02 -0.05 0.21 0.01 0.01 0.00 -0.02 0.08 -0.10 10 1 0.01 -0.01 0.11 0.01 0.00 0.06 -0.06 0.19 -0.41 11 1 -0.03 0.16 0.46 0.01 -0.06 -0.09 0.18 0.27 0.12 12 1 0.11 -0.34 0.32 0.01 0.12 -0.04 -0.15 -0.20 0.02 13 1 0.06 -0.15 -0.38 0.00 0.04 0.17 -0.19 -0.10 -0.34 14 1 -0.11 0.30 -0.25 0.03 -0.10 0.13 0.04 0.29 -0.25 15 7 0.01 -0.00 -0.01 0.01 -0.01 -0.02 -0.02 -0.02 0.00 16 6 0.02 -0.03 0.07 0.02 -0.11 0.16 -0.03 -0.03 -0.03 17 1 0.03 -0.04 0.05 0.05 -0.13 0.02 -0.04 -0.02 -0.12 18 1 0.05 -0.08 0.09 0.06 -0.31 0.25 -0.07 -0.09 -0.00 19 1 -0.02 -0.00 0.12 -0.04 0.03 0.33 0.01 0.03 -0.00 20 6 -0.05 0.05 -0.04 -0.08 0.20 -0.11 0.03 0.04 -0.02 21 1 -0.03 0.03 -0.03 0.01 0.12 -0.15 0.03 0.04 -0.09 22 1 -0.10 0.08 0.00 -0.25 0.29 0.04 0.06 0.07 0.00 23 1 -0.05 0.08 -0.10 -0.06 0.34 -0.28 0.04 0.04 -0.00 4 5 6 A A A Frequencies -- 131.9416 141.8091 189.7877 Red. masses -- 3.3201 3.2903 3.2445 Frc consts -- 0.0341 0.0390 0.0689 IR Inten -- 0.7985 1.5972 2.5334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.05 0.04 -0.06 0.04 0.03 -0.05 -0.07 2 6 0.01 -0.02 -0.02 0.03 -0.06 0.05 0.08 -0.07 -0.13 3 6 0.28 0.06 -0.01 -0.11 -0.19 -0.09 -0.10 0.08 0.17 4 1 0.48 0.11 0.01 -0.21 -0.27 -0.19 -0.22 0.18 0.38 5 8 0.03 -0.07 -0.05 0.08 -0.14 0.05 -0.05 0.11 -0.10 6 1 -0.02 -0.09 -0.07 0.00 -0.17 0.00 -0.02 0.17 0.01 7 8 -0.03 0.00 -0.13 0.02 -0.07 -0.01 0.05 -0.15 0.11 8 6 -0.07 0.04 0.05 -0.02 0.02 0.00 0.01 -0.06 0.03 9 6 0.03 0.17 0.06 0.08 0.14 0.03 0.11 0.08 -0.00 10 1 -0.03 0.23 0.26 0.01 0.26 0.04 0.02 0.23 -0.11 11 1 0.01 0.08 -0.05 0.18 0.16 0.04 0.30 0.13 0.04 12 1 0.19 0.31 -0.01 0.15 0.13 0.03 0.09 0.01 0.03 13 1 -0.06 0.11 0.13 -0.09 0.01 0.00 -0.09 -0.08 0.02 14 1 -0.18 -0.06 0.09 -0.07 0.03 0.00 0.02 -0.03 0.02 15 7 -0.05 -0.03 0.01 -0.04 0.03 0.01 -0.02 -0.01 -0.03 16 6 -0.02 -0.00 0.08 -0.00 0.22 -0.06 0.02 0.06 0.00 17 1 -0.04 0.01 0.14 -0.12 0.32 -0.06 -0.05 0.11 -0.08 18 1 0.04 0.02 0.07 0.03 0.25 -0.07 0.04 -0.02 0.04 19 1 -0.05 -0.02 0.08 0.14 0.26 -0.09 0.08 0.15 0.06 20 6 -0.14 -0.11 0.05 -0.07 0.06 -0.01 -0.11 -0.03 -0.02 21 1 -0.10 -0.15 0.16 -0.22 0.21 -0.08 0.07 -0.21 0.12 22 1 -0.24 -0.17 0.02 0.12 0.13 -0.00 -0.41 -0.11 0.01 23 1 -0.14 -0.07 -0.01 -0.14 -0.11 0.04 -0.05 0.19 -0.17 7 8 9 A A A Frequencies -- 210.4434 222.9201 251.1167 Red. masses -- 1.2151 1.0705 1.1812 Frc consts -- 0.0317 0.0313 0.0439 IR Inten -- 1.5732 0.0100 0.5828 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.02 0.01 0.01 0.00 0.00 -0.01 0.02 2 6 -0.00 -0.03 -0.05 0.02 0.01 0.01 0.02 -0.02 0.00 3 6 0.01 0.03 0.03 -0.00 -0.01 -0.01 -0.00 -0.01 0.02 4 1 0.01 0.06 0.09 -0.02 -0.02 -0.02 -0.01 -0.01 0.03 5 8 -0.00 0.05 -0.03 -0.01 -0.02 0.01 -0.02 0.02 0.01 6 1 0.03 0.08 0.01 -0.02 -0.03 -0.01 0.01 0.03 0.03 7 8 -0.01 -0.04 0.01 0.01 -0.00 0.02 0.00 -0.03 0.04 8 6 -0.02 -0.02 0.01 0.01 -0.00 0.01 -0.01 0.01 -0.09 9 6 0.01 0.02 0.01 0.01 0.00 -0.00 0.01 0.00 -0.00 10 1 -0.01 0.05 0.03 0.00 0.02 -0.08 0.04 -0.12 0.56 11 1 0.03 0.01 -0.01 0.06 0.04 0.03 -0.35 -0.24 -0.27 12 1 0.04 0.04 -0.00 -0.03 -0.05 0.02 0.36 0.36 -0.17 13 1 -0.03 -0.01 0.02 0.00 -0.00 0.01 -0.04 -0.06 -0.18 14 1 -0.03 -0.02 0.01 0.02 -0.00 0.01 0.01 0.12 -0.13 15 7 -0.00 -0.02 0.01 0.00 0.02 -0.02 -0.00 -0.00 0.01 16 6 0.00 -0.03 0.04 -0.01 -0.02 -0.00 -0.01 0.00 -0.01 17 1 0.04 -0.06 0.21 0.11 -0.10 0.54 0.00 -0.00 0.04 18 1 0.06 0.09 -0.02 0.11 0.46 -0.23 -0.01 0.06 -0.04 19 1 -0.08 -0.14 -0.01 -0.23 -0.42 -0.29 -0.01 -0.05 -0.06 20 6 0.01 0.03 -0.02 -0.03 0.02 -0.02 0.01 0.02 -0.00 21 1 -0.37 0.39 -0.21 0.06 -0.06 0.03 0.05 -0.02 -0.00 22 1 0.52 0.19 -0.04 -0.18 0.00 0.01 -0.04 0.02 0.02 23 1 -0.15 -0.42 0.16 0.00 0.13 -0.10 0.03 0.07 -0.02 10 11 12 A A A Frequencies -- 310.2729 331.5825 355.9554 Red. masses -- 3.2092 3.2702 3.1498 Frc consts -- 0.1820 0.2118 0.2351 IR Inten -- 3.7127 5.4107 0.8202 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.03 -0.01 0.07 0.01 -0.03 0.02 0.04 2 6 -0.09 -0.10 -0.03 0.13 0.13 0.06 -0.14 -0.02 0.03 3 6 0.04 -0.02 0.04 -0.04 0.02 -0.05 0.02 -0.00 0.00 4 1 0.13 0.03 0.09 -0.15 -0.05 -0.13 0.13 0.00 -0.02 5 8 0.21 0.11 -0.01 0.08 0.01 0.02 -0.07 0.04 0.03 6 1 0.34 0.18 0.11 -0.02 -0.01 -0.01 -0.35 0.06 0.06 7 8 -0.06 -0.06 -0.05 -0.07 -0.11 -0.03 0.03 0.08 -0.07 8 6 -0.11 -0.04 0.03 -0.05 -0.14 -0.03 0.16 -0.05 -0.04 9 6 -0.07 0.03 0.02 0.11 0.05 0.00 0.23 -0.04 -0.02 10 1 -0.11 0.10 -0.04 -0.03 0.27 0.06 0.17 0.07 -0.02 11 1 0.02 0.06 0.05 0.29 0.05 0.00 0.33 -0.01 -0.00 12 1 -0.08 -0.01 0.04 0.27 0.05 -0.01 0.31 -0.06 -0.02 13 1 -0.12 0.00 0.07 -0.07 -0.13 -0.01 0.24 -0.03 -0.02 14 1 -0.15 -0.09 0.05 -0.08 -0.14 -0.03 0.18 -0.09 -0.03 15 7 -0.01 -0.08 0.11 -0.07 0.17 -0.05 -0.03 -0.07 0.11 16 6 -0.05 -0.02 -0.11 -0.15 -0.12 0.01 -0.10 -0.05 -0.09 17 1 -0.07 -0.00 -0.11 0.04 -0.28 -0.11 -0.09 -0.06 -0.20 18 1 -0.17 0.10 -0.17 -0.25 -0.27 0.08 -0.30 -0.02 -0.11 19 1 0.07 -0.10 -0.27 -0.33 -0.11 0.11 0.02 -0.09 -0.20 20 6 0.09 0.13 0.00 0.07 -0.00 0.04 -0.10 0.06 0.05 21 1 0.27 -0.03 -0.13 0.11 -0.04 0.09 -0.16 0.12 -0.01 22 1 -0.10 0.23 0.16 0.12 -0.13 -0.10 -0.10 0.17 0.16 23 1 0.18 0.40 -0.10 0.11 0.00 0.20 -0.14 0.02 -0.05 13 14 15 A A A Frequencies -- 386.2274 411.4750 459.6753 Red. masses -- 1.7767 1.9780 4.0394 Frc consts -- 0.1561 0.1973 0.5029 IR Inten -- 28.6521 69.2763 2.7490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.07 0.00 -0.00 0.02 0.01 0.04 2 6 -0.00 0.02 0.04 -0.17 0.02 0.02 0.03 0.13 0.24 3 6 0.00 -0.00 -0.00 0.01 0.03 -0.02 0.00 -0.05 -0.01 4 1 0.01 -0.03 -0.04 0.15 0.04 -0.06 -0.02 -0.17 -0.20 5 8 0.08 0.02 0.01 -0.07 -0.01 -0.00 -0.06 0.17 0.04 6 1 0.81 0.04 0.02 0.73 -0.02 -0.03 -0.10 0.27 0.23 7 8 0.04 0.03 0.09 -0.04 -0.01 0.02 -0.10 -0.04 -0.09 8 6 0.04 0.05 0.03 0.01 -0.08 -0.01 -0.11 -0.11 -0.03 9 6 -0.01 -0.01 -0.00 0.10 -0.01 -0.01 -0.01 0.02 0.01 10 1 0.04 -0.09 -0.00 0.02 0.12 0.03 -0.12 0.19 0.04 11 1 -0.07 -0.03 -0.02 0.21 -0.01 -0.01 0.12 0.04 0.02 12 1 -0.06 0.01 -0.01 0.19 -0.00 -0.02 0.11 0.01 0.00 13 1 0.02 0.02 -0.00 0.02 -0.08 -0.01 -0.09 -0.07 0.02 14 1 0.09 0.09 0.01 0.04 -0.07 -0.02 -0.16 -0.16 -0.01 15 7 -0.02 0.01 -0.05 -0.02 -0.01 -0.04 0.14 -0.07 -0.03 16 6 -0.05 -0.06 -0.08 0.04 0.08 0.07 0.21 -0.02 -0.06 17 1 -0.00 -0.09 -0.15 -0.04 0.14 0.18 0.13 0.05 -0.07 18 1 -0.11 -0.10 -0.06 0.22 0.10 0.06 0.22 0.00 -0.08 19 1 -0.06 -0.05 -0.08 0.01 0.11 0.11 0.30 0.01 -0.08 20 6 -0.14 -0.06 -0.03 0.09 -0.02 -0.03 -0.09 -0.07 -0.07 21 1 -0.25 0.04 0.07 0.18 -0.10 -0.07 -0.20 0.03 0.08 22 1 -0.10 -0.08 -0.07 0.09 -0.06 -0.08 -0.18 -0.02 -0.00 23 1 -0.21 -0.21 -0.07 0.15 0.08 0.06 -0.19 -0.19 -0.28 16 17 18 A A A Frequencies -- 495.2103 506.7633 605.3448 Red. masses -- 4.6613 2.6919 4.8290 Frc consts -- 0.6735 0.4073 1.0426 IR Inten -- 19.9798 25.6302 6.4111 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.02 -0.00 0.01 -0.01 0.02 0.07 0.09 2 6 -0.14 0.18 -0.14 0.20 0.03 -0.07 -0.08 -0.25 -0.23 3 6 -0.04 0.23 -0.14 -0.02 0.02 -0.01 0.01 -0.06 0.05 4 1 0.03 0.25 -0.15 -0.21 0.01 0.03 0.16 0.17 0.38 5 8 0.09 -0.17 0.02 -0.17 -0.06 -0.01 -0.02 -0.01 0.22 6 1 -0.27 -0.32 -0.26 0.79 -0.10 -0.10 0.09 -0.08 0.09 7 8 -0.04 -0.08 0.18 -0.02 0.01 -0.10 -0.08 0.06 -0.06 8 6 -0.06 -0.08 0.01 -0.02 -0.01 -0.01 -0.05 -0.06 -0.03 9 6 -0.00 0.01 -0.00 -0.01 0.01 0.00 -0.00 -0.00 0.00 10 1 -0.07 0.11 0.06 -0.03 0.03 -0.00 -0.08 0.13 0.04 11 1 0.07 -0.01 -0.03 0.00 0.01 0.01 0.10 0.01 0.02 12 1 0.08 0.04 -0.02 -0.01 -0.01 0.01 0.11 -0.01 -0.00 13 1 -0.15 -0.15 -0.08 0.02 0.03 0.04 0.01 -0.02 0.03 14 1 0.01 0.03 -0.04 -0.07 -0.06 0.01 -0.05 -0.11 -0.00 15 7 0.12 -0.06 0.09 0.05 -0.04 0.13 0.10 0.23 -0.10 16 6 0.12 -0.04 -0.07 0.01 -0.02 -0.03 0.12 -0.03 -0.06 17 1 0.10 -0.02 -0.16 0.02 -0.03 -0.11 0.31 -0.17 -0.13 18 1 -0.03 -0.01 -0.08 -0.13 0.02 -0.06 0.02 -0.11 -0.02 19 1 0.25 -0.06 -0.16 0.13 -0.07 -0.15 -0.07 -0.06 -0.00 20 6 -0.06 0.03 0.06 0.01 0.07 0.12 -0.03 0.03 0.03 21 1 -0.16 0.12 0.10 -0.01 0.09 0.05 -0.12 0.10 0.36 22 1 -0.10 0.13 0.17 -0.02 0.16 0.21 -0.12 -0.15 -0.12 23 1 -0.14 -0.06 -0.12 -0.01 0.08 0.03 -0.12 -0.14 -0.04 19 20 21 A A A Frequencies -- 632.1114 670.4053 678.6422 Red. masses -- 4.8404 1.3181 1.3121 Frc consts -- 1.1395 0.3490 0.3561 IR Inten -- 3.7117 36.2971 38.4311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 0.10 -0.01 0.00 -0.00 0.00 -0.00 -0.01 2 6 0.21 0.02 -0.18 0.06 0.04 0.02 -0.04 0.02 0.05 3 6 -0.00 0.09 -0.04 -0.12 -0.06 -0.07 0.09 -0.05 -0.11 4 1 -0.43 0.07 0.08 0.76 0.45 0.43 -0.59 0.32 0.72 5 8 0.09 0.02 0.22 0.00 0.00 0.00 -0.00 0.00 -0.01 6 1 -0.05 -0.01 0.17 0.00 0.00 0.00 -0.00 0.00 -0.01 7 8 -0.12 0.15 0.01 -0.00 0.01 0.00 0.00 -0.00 0.00 8 6 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 9 6 0.05 -0.02 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 -0.03 0.11 0.03 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 1 0.15 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 12 1 0.17 -0.02 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.10 -0.00 -0.00 0.01 -0.00 -0.00 -0.01 -0.00 -0.00 14 1 0.07 -0.04 -0.02 0.00 0.00 -0.00 0.00 0.00 0.00 15 7 -0.08 -0.21 0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 16 6 -0.05 0.02 0.04 -0.01 -0.00 0.00 0.00 0.00 -0.00 17 1 -0.28 0.20 0.18 -0.02 0.01 0.01 0.01 -0.00 -0.00 18 1 0.18 0.08 0.01 0.01 0.01 -0.00 -0.01 -0.00 0.00 19 1 0.08 0.10 0.06 0.01 0.00 -0.00 -0.00 -0.00 -0.00 20 6 0.00 -0.12 -0.19 0.00 -0.01 -0.01 0.00 0.00 0.01 21 1 0.05 -0.16 -0.34 0.00 -0.01 -0.03 0.00 0.00 0.01 22 1 0.03 -0.02 -0.10 0.00 0.01 0.01 0.00 0.00 0.01 23 1 0.05 -0.03 -0.16 0.01 0.00 -0.01 0.00 0.00 0.01 22 23 24 A A A Frequencies -- 743.4343 825.0588 888.0122 Red. masses -- 5.1992 1.0945 3.3810 Frc consts -- 1.6931 0.4390 1.5708 IR Inten -- 3.1734 0.3084 11.4559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.12 -0.06 -0.00 -0.00 -0.00 0.20 0.09 -0.01 2 6 0.11 -0.11 0.07 -0.00 -0.00 -0.00 -0.05 -0.02 0.01 3 6 0.03 -0.16 0.11 -0.00 0.00 -0.00 0.01 -0.01 0.01 4 1 -0.02 -0.21 0.07 -0.00 0.00 -0.00 0.05 -0.01 0.01 5 8 0.07 -0.05 -0.25 -0.00 0.00 0.01 -0.04 0.00 0.00 6 1 -0.08 -0.14 -0.41 -0.00 0.01 0.02 0.07 -0.08 -0.16 7 8 -0.17 0.26 0.16 -0.00 -0.00 -0.03 0.15 0.06 0.00 8 6 -0.06 -0.08 0.00 0.01 -0.01 0.06 -0.04 -0.15 -0.03 9 6 0.02 -0.05 -0.01 0.01 -0.01 0.04 -0.17 0.02 0.02 10 1 -0.21 0.32 0.08 0.00 0.03 -0.19 -0.45 0.46 0.14 11 1 0.34 -0.05 -0.04 0.29 -0.26 -0.28 0.16 0.04 0.02 12 1 0.27 0.03 -0.06 -0.33 0.35 -0.08 0.12 0.10 -0.03 13 1 0.12 -0.14 -0.09 0.19 -0.32 -0.33 0.12 -0.14 -0.05 14 1 0.15 0.05 -0.06 -0.24 0.43 -0.10 0.09 -0.11 -0.05 15 7 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.09 -0.02 0.07 16 6 0.07 -0.02 -0.02 0.00 -0.00 -0.00 -0.17 0.07 0.07 17 1 0.05 0.00 -0.02 0.00 -0.00 -0.00 -0.07 -0.01 -0.01 18 1 0.06 -0.01 -0.02 0.00 -0.00 -0.00 -0.32 0.07 0.07 19 1 0.08 -0.01 -0.02 0.00 -0.00 0.00 -0.15 -0.00 0.00 20 6 -0.00 0.02 0.05 0.00 0.00 -0.00 0.02 -0.06 -0.11 21 1 -0.02 0.04 0.05 0.00 -0.00 0.00 -0.01 -0.03 -0.07 22 1 -0.00 0.04 0.06 -0.00 0.00 0.00 -0.02 -0.04 -0.08 23 1 -0.01 0.01 0.04 0.00 0.00 -0.00 -0.02 -0.10 -0.21 25 26 27 A A A Frequencies -- 943.7640 1012.3352 1046.8921 Red. masses -- 2.4395 2.8693 3.6927 Frc consts -- 1.2802 1.7325 2.3845 IR Inten -- 51.1299 78.7799 70.3695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.19 -0.00 -0.03 0.25 -0.06 0.27 0.01 -0.22 2 6 -0.00 -0.04 0.01 -0.01 -0.03 0.02 -0.03 -0.00 0.02 3 6 0.01 -0.05 0.03 0.01 -0.05 0.03 0.01 -0.02 0.01 4 1 0.01 -0.05 0.05 0.01 -0.06 0.04 0.05 -0.03 -0.02 5 8 -0.01 0.01 -0.01 0.00 0.04 0.07 -0.02 0.03 0.11 6 1 0.02 -0.21 -0.40 -0.02 -0.27 -0.50 0.03 -0.10 -0.13 7 8 -0.08 -0.08 -0.01 0.05 -0.09 -0.03 -0.00 0.08 0.04 8 6 -0.03 0.06 0.02 0.11 -0.05 -0.02 -0.20 0.02 0.02 9 6 0.12 0.02 -0.01 -0.09 0.08 0.03 0.12 -0.07 -0.03 10 1 0.38 -0.40 -0.13 -0.09 0.07 0.02 0.20 -0.20 -0.06 11 1 -0.19 -0.03 -0.03 -0.13 0.09 0.04 0.07 -0.10 -0.05 12 1 -0.18 -0.06 0.04 -0.14 0.09 0.03 0.08 -0.13 -0.01 13 1 -0.19 0.06 0.04 0.17 -0.05 -0.03 -0.39 0.03 0.04 14 1 -0.20 0.04 0.03 0.12 -0.08 -0.01 -0.39 0.04 0.03 15 7 0.10 0.01 0.10 -0.12 -0.05 -0.02 -0.04 -0.07 -0.07 16 6 -0.07 0.04 0.05 0.08 -0.07 -0.06 -0.04 -0.01 -0.04 17 1 -0.01 -0.00 -0.03 -0.16 0.12 0.10 -0.05 0.00 0.07 18 1 -0.24 0.07 0.04 0.39 -0.06 -0.07 0.20 -0.09 -0.00 19 1 -0.01 -0.02 -0.03 0.11 0.07 0.05 -0.16 0.06 0.09 20 6 0.04 -0.06 -0.13 -0.05 0.00 0.05 -0.05 0.02 0.11 21 1 -0.05 0.01 0.02 0.05 -0.07 -0.22 0.07 -0.08 -0.27 22 1 -0.06 -0.04 -0.06 0.09 0.06 0.05 0.12 0.12 0.13 23 1 -0.03 -0.14 -0.29 0.06 0.15 0.25 0.05 0.17 0.22 28 29 30 A A A Frequencies -- 1060.7565 1074.4476 1099.5366 Red. masses -- 1.5588 5.0452 4.7926 Frc consts -- 1.0334 3.4316 3.4139 IR Inten -- 40.4840 144.7764 328.8619 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.00 0.14 0.36 0.35 -0.00 0.20 2 6 0.00 -0.00 -0.00 -0.00 -0.01 -0.04 -0.03 -0.01 -0.03 3 6 -0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 0.03 -0.02 4 1 -0.01 0.00 0.01 -0.01 0.05 0.03 0.04 0.06 -0.00 5 8 0.00 -0.00 -0.01 -0.01 -0.04 -0.15 -0.03 -0.04 -0.12 6 1 -0.01 0.01 0.00 0.01 0.10 0.11 0.04 0.15 0.23 7 8 0.02 -0.00 -0.00 0.23 0.06 -0.03 -0.25 0.02 0.01 8 6 -0.02 -0.01 -0.00 -0.26 -0.07 -0.01 0.19 -0.09 -0.03 9 6 0.01 0.01 0.00 0.09 -0.02 -0.00 -0.02 0.15 0.04 10 1 0.03 -0.03 -0.01 0.22 -0.23 -0.10 0.18 -0.19 -0.06 11 1 -0.02 -0.00 -0.01 -0.05 -0.11 -0.09 -0.36 0.11 0.02 12 1 -0.03 -0.00 0.01 -0.09 -0.08 0.03 -0.36 0.11 0.08 13 1 -0.01 -0.00 0.00 -0.25 0.01 0.05 0.01 -0.14 -0.05 14 1 -0.01 -0.01 -0.00 -0.28 -0.02 -0.01 0.13 -0.10 -0.04 15 7 0.05 -0.05 -0.08 -0.10 -0.00 0.01 -0.03 -0.03 -0.01 16 6 -0.11 -0.03 -0.04 0.08 -0.06 -0.03 -0.01 0.00 -0.05 17 1 -0.37 0.18 0.22 -0.13 0.10 0.06 -0.00 -0.01 0.12 18 1 0.43 -0.05 -0.04 0.13 0.01 -0.06 0.17 -0.12 0.01 19 1 -0.07 0.21 0.18 0.16 0.01 -0.01 -0.25 0.07 0.14 20 6 0.09 0.05 0.08 -0.08 0.01 -0.04 -0.03 0.00 0.02 21 1 -0.11 0.22 0.41 0.08 -0.13 -0.08 0.05 -0.08 -0.14 22 1 -0.21 0.01 0.13 0.10 -0.16 -0.26 0.04 -0.02 -0.03 23 1 -0.11 -0.21 -0.34 0.04 0.08 0.36 0.01 0.04 0.07 31 32 33 A A A Frequencies -- 1124.4400 1145.1451 1183.1420 Red. masses -- 1.3171 2.5478 1.5315 Frc consts -- 0.9811 1.9685 1.2631 IR Inten -- 7.6148 92.4622 1.2537 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.04 0.11 0.06 0.10 -0.01 0.01 0.00 2 6 -0.00 -0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.01 -0.00 -0.00 0.02 0.02 0.01 -0.00 -0.00 0.00 5 8 -0.00 0.00 0.01 -0.02 -0.00 -0.04 -0.00 0.00 0.00 6 1 0.00 -0.01 -0.01 0.01 -0.04 -0.11 -0.00 -0.01 -0.02 7 8 -0.03 0.00 0.01 -0.06 -0.10 -0.03 0.00 0.01 -0.05 8 6 0.02 -0.00 -0.00 0.02 0.22 0.04 0.01 -0.03 0.16 9 6 -0.00 0.01 0.00 -0.04 -0.17 -0.03 -0.01 0.02 -0.11 10 1 0.01 -0.01 -0.00 -0.32 0.32 0.09 0.00 -0.04 0.22 11 1 -0.02 0.01 0.00 0.50 -0.09 0.01 -0.19 0.24 0.18 12 1 -0.02 0.01 0.00 0.44 -0.00 -0.12 0.25 -0.29 0.01 13 1 -0.00 -0.01 -0.00 -0.00 0.23 0.06 -0.26 -0.38 -0.24 14 1 -0.00 -0.01 0.00 -0.03 0.15 0.07 0.23 0.47 -0.04 15 7 0.02 -0.02 -0.03 -0.04 0.02 0.04 -0.00 -0.03 0.03 16 6 -0.03 -0.07 0.07 0.01 -0.04 -0.03 0.01 0.02 -0.02 17 1 -0.34 0.17 -0.08 -0.13 0.07 0.09 0.09 -0.05 0.03 18 1 -0.15 0.23 -0.07 0.16 -0.03 -0.04 0.05 -0.07 0.02 19 1 0.46 -0.06 -0.18 0.01 0.06 0.06 -0.12 0.02 0.05 20 6 -0.02 0.10 -0.02 -0.00 -0.00 -0.03 -0.00 0.03 -0.02 21 1 0.11 -0.03 0.32 0.01 -0.01 -0.01 0.03 -0.01 0.11 22 1 0.03 -0.30 -0.41 -0.01 -0.04 -0.06 -0.01 -0.09 -0.12 23 1 -0.02 -0.08 0.32 -0.01 -0.03 -0.02 -0.01 -0.04 0.07 34 35 36 A A A Frequencies -- 1186.2157 1243.6886 1296.9028 Red. masses -- 1.4840 4.0405 2.0280 Frc consts -- 1.2303 3.6823 2.0097 IR Inten -- 17.3976 66.0808 13.5343 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.02 0.08 -0.10 -0.13 -0.06 -0.03 -0.04 2 6 -0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.01 0.00 0.00 0.01 -0.00 -0.02 -0.00 -0.01 0.00 5 8 -0.00 -0.00 -0.01 -0.02 -0.00 0.02 0.00 -0.02 -0.01 6 1 0.01 0.02 0.04 0.01 -0.01 -0.01 0.00 0.09 0.20 7 8 -0.01 0.01 -0.01 0.02 0.06 0.03 -0.01 -0.00 0.02 8 6 0.00 -0.01 0.05 -0.02 -0.05 -0.02 0.00 -0.00 0.01 9 6 -0.00 0.01 -0.03 0.01 0.02 0.01 -0.00 0.01 -0.03 10 1 0.01 -0.02 0.06 0.05 -0.04 -0.03 0.01 -0.02 0.04 11 1 -0.07 0.07 0.05 -0.08 -0.01 -0.02 -0.07 0.07 0.04 12 1 0.06 -0.08 0.00 -0.09 0.01 0.02 0.05 -0.08 0.00 13 1 -0.08 -0.12 -0.07 -0.03 -0.03 0.00 0.31 -0.00 -0.02 14 1 0.06 0.13 -0.01 -0.06 -0.08 -0.01 -0.22 -0.01 0.02 15 7 -0.01 0.10 -0.06 -0.21 0.16 0.26 0.17 0.09 0.09 16 6 -0.01 -0.08 0.07 0.09 -0.12 -0.08 -0.09 -0.05 -0.08 17 1 -0.36 0.19 -0.08 -0.19 0.10 0.16 -0.22 0.07 0.25 18 1 -0.10 0.23 -0.08 0.39 -0.05 -0.11 0.38 -0.03 -0.09 19 1 0.44 -0.03 -0.14 0.16 0.12 0.10 0.01 0.26 0.20 20 6 0.01 -0.10 0.04 0.10 -0.01 -0.15 -0.11 -0.03 -0.04 21 1 -0.10 0.03 -0.36 -0.11 0.17 0.32 0.11 -0.21 -0.21 22 1 0.01 0.27 0.37 -0.26 -0.12 -0.11 0.28 0.04 -0.09 23 1 0.03 0.11 -0.27 -0.06 -0.28 -0.34 0.08 0.23 0.29 37 38 39 A A A Frequencies -- 1301.8976 1366.2253 1402.5164 Red. masses -- 1.1592 1.5894 1.2296 Frc consts -- 1.1577 1.7479 1.4250 IR Inten -- 3.2032 88.8358 1.6086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.00 0.16 -0.10 0.02 -0.01 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 0.00 0.00 3 6 0.00 -0.00 0.00 0.01 -0.02 0.02 -0.00 0.00 -0.00 4 1 0.00 -0.00 0.00 0.01 -0.03 0.02 0.00 0.00 -0.00 5 8 0.00 0.00 0.01 0.00 -0.09 -0.01 -0.00 0.01 0.00 6 1 -0.01 -0.00 -0.01 0.01 0.41 0.86 -0.00 -0.03 -0.06 7 8 -0.00 0.01 -0.03 0.00 -0.03 0.00 -0.01 -0.02 -0.01 8 6 -0.00 0.00 -0.02 -0.01 0.01 0.00 -0.09 0.01 0.01 9 6 0.01 -0.02 0.08 -0.00 -0.00 0.00 -0.06 0.08 0.02 10 1 -0.00 0.02 -0.11 0.01 -0.02 -0.01 0.25 -0.39 -0.12 11 1 0.13 -0.16 -0.10 0.04 -0.02 -0.02 0.28 -0.12 -0.22 12 1 -0.14 0.18 0.01 0.02 -0.00 0.00 0.30 -0.21 0.09 13 1 -0.63 0.01 0.04 0.01 0.02 0.00 0.49 -0.01 -0.05 14 1 0.66 0.01 -0.05 0.10 0.02 -0.00 0.47 -0.01 -0.02 15 7 0.04 0.02 0.02 -0.02 -0.02 0.01 -0.01 0.00 0.00 16 6 -0.02 -0.01 -0.02 0.02 0.00 0.01 -0.00 -0.00 0.00 17 1 -0.05 0.01 0.06 -0.03 0.04 -0.04 0.01 -0.01 -0.01 18 1 0.09 -0.01 -0.02 -0.06 0.01 0.01 0.02 -0.00 0.00 19 1 0.01 0.06 0.04 -0.05 -0.04 -0.01 0.01 -0.00 -0.01 20 6 -0.03 -0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.01 21 1 0.03 -0.05 -0.05 -0.02 0.04 -0.04 0.02 -0.02 -0.02 22 1 0.07 0.01 -0.02 -0.06 -0.04 -0.02 0.00 -0.01 -0.01 23 1 0.02 0.05 0.07 -0.02 -0.04 -0.06 -0.02 -0.03 -0.03 40 41 42 A A A Frequencies -- 1422.9807 1439.9700 1467.7270 Red. masses -- 1.3415 1.1505 1.1773 Frc consts -- 1.6005 1.4056 1.4942 IR Inten -- 9.9283 0.2572 6.0864 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 0.01 -0.00 -0.01 0.02 0.02 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 6 1 0.00 -0.01 -0.03 0.01 -0.00 -0.01 -0.00 0.03 0.05 7 8 -0.01 -0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 8 6 -0.11 0.03 0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 9 6 0.11 -0.04 -0.02 0.01 -0.00 -0.00 0.00 -0.00 -0.00 10 1 -0.17 0.38 0.11 -0.01 0.04 0.01 -0.00 0.01 -0.00 11 1 -0.40 0.03 0.10 -0.05 -0.00 0.00 -0.02 0.00 0.00 12 1 -0.41 0.06 -0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.00 13 1 0.46 0.02 -0.05 0.09 -0.00 -0.02 0.03 -0.00 -0.01 14 1 0.45 0.01 -0.01 0.10 -0.01 0.00 0.03 0.00 0.00 15 7 -0.01 0.00 0.00 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 16 6 -0.01 0.00 0.00 0.07 -0.02 -0.02 -0.08 0.02 0.04 17 1 0.03 -0.03 -0.02 -0.29 0.25 0.14 0.28 -0.25 -0.27 18 1 0.04 -0.00 0.00 -0.40 -0.01 -0.01 0.47 0.06 0.00 19 1 0.03 -0.00 -0.02 -0.30 -0.00 0.17 0.25 -0.03 -0.19 20 6 -0.00 0.01 0.02 0.00 -0.04 -0.07 0.01 -0.04 -0.07 21 1 0.05 -0.04 -0.08 -0.14 0.10 0.40 -0.21 0.15 0.31 22 1 0.01 -0.05 -0.05 -0.02 0.28 0.26 -0.10 0.20 0.21 23 1 -0.05 -0.06 -0.08 0.17 0.16 0.35 0.19 0.18 0.34 43 44 45 A A A Frequencies -- 1485.2922 1487.3127 1500.7595 Red. masses -- 1.0392 1.0449 1.0480 Frc consts -- 1.3507 1.3619 1.3907 IR Inten -- 6.0290 10.0733 5.0834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 5 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.03 7 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.01 0.00 0.00 9 6 -0.00 0.01 -0.05 0.00 0.00 -0.01 -0.00 -0.01 -0.00 10 1 0.05 -0.18 0.67 0.01 -0.02 0.11 0.04 -0.06 -0.03 11 1 0.48 0.10 0.05 0.07 0.01 0.00 0.02 0.09 0.12 12 1 -0.47 -0.10 0.05 -0.08 -0.03 0.01 0.02 0.14 -0.06 13 1 -0.02 0.04 0.02 0.01 0.00 -0.01 0.02 -0.04 -0.05 14 1 0.02 -0.04 -0.01 0.02 -0.01 0.00 0.02 -0.06 0.02 15 7 -0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 -0.01 0.01 16 6 0.00 -0.00 0.00 -0.02 0.02 -0.03 0.01 -0.04 0.00 17 1 -0.01 0.00 -0.07 0.09 -0.06 0.45 0.06 -0.07 -0.22 18 1 0.03 0.04 -0.02 -0.21 -0.27 0.11 -0.03 0.45 -0.22 19 1 -0.04 -0.01 0.01 0.30 0.10 -0.08 -0.17 0.23 0.34 20 6 -0.00 0.00 -0.01 0.02 -0.03 0.02 0.03 0.01 0.01 21 1 0.06 -0.06 0.02 -0.36 0.34 -0.14 -0.16 0.18 -0.32 22 1 0.01 0.05 0.04 -0.15 -0.26 -0.18 -0.41 -0.19 -0.04 23 1 -0.03 -0.06 0.01 0.17 0.33 0.02 0.05 -0.03 0.23 46 47 48 A A A Frequencies -- 1502.0963 1504.0277 1520.8417 Red. masses -- 1.0464 1.0465 1.0569 Frc consts -- 1.3911 1.3948 1.4404 IR Inten -- 2.6451 7.4429 23.8650 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 0.01 0.01 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 0.00 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.02 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 8 6 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 9 6 -0.01 -0.04 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 10 1 0.14 -0.25 -0.09 0.05 -0.09 -0.01 0.00 -0.01 0.00 11 1 0.11 0.36 0.44 0.05 0.12 0.15 0.01 0.01 0.01 12 1 0.08 0.54 -0.23 0.01 0.18 -0.08 -0.00 0.01 -0.01 13 1 0.06 -0.11 -0.13 0.03 -0.05 -0.06 0.00 0.00 0.00 14 1 0.07 -0.16 0.05 0.03 -0.07 0.02 0.01 0.00 -0.00 15 7 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.03 -0.02 -0.01 16 6 -0.01 0.01 -0.01 0.02 0.01 0.02 -0.00 -0.03 -0.01 17 1 0.05 -0.03 0.18 -0.21 0.16 -0.33 0.26 -0.21 0.06 18 1 -0.06 -0.13 0.06 0.20 -0.01 0.02 -0.18 0.35 -0.17 19 1 0.15 0.03 -0.07 -0.31 -0.27 -0.09 0.15 0.36 0.29 20 6 -0.00 0.01 -0.01 -0.01 -0.02 0.03 -0.02 -0.01 0.01 21 1 0.12 -0.11 0.05 -0.22 0.18 0.07 0.00 -0.03 0.32 22 1 0.01 0.11 0.10 0.26 -0.19 -0.25 0.43 0.06 -0.08 23 1 -0.05 -0.14 0.03 0.11 0.41 -0.26 0.02 0.23 -0.32 49 50 51 A A A Frequencies -- 1529.6750 2201.2340 2958.6142 Red. masses -- 1.0870 5.8619 1.0589 Frc consts -- 1.4986 16.7347 5.4612 IR Inten -- 3.3320 3.2894 41.3712 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 -0.05 0.03 0.00 0.00 -0.00 2 6 -0.00 0.00 0.00 -0.10 0.44 -0.28 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.08 -0.32 0.21 0.00 -0.00 0.00 4 1 0.00 0.00 -0.00 0.14 -0.62 0.40 0.00 -0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 6 1 -0.01 -0.01 -0.01 -0.00 -0.01 -0.01 0.00 0.00 0.00 7 8 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 6 -0.01 -0.08 -0.02 0.00 0.00 -0.00 0.00 -0.00 0.00 9 6 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 1 0.04 -0.08 -0.03 -0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.02 0.11 0.13 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 0.02 0.16 -0.07 0.00 -0.00 0.00 -0.00 -0.00 -0.00 13 1 0.10 0.41 0.53 0.01 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.04 0.63 -0.27 -0.00 -0.00 -0.00 0.00 0.00 0.00 15 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 0.01 17 1 -0.01 0.01 -0.00 0.00 -0.01 -0.00 -0.04 -0.06 0.01 18 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 0.05 19 1 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.09 0.19 -0.19 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.02 0.04 -0.05 21 1 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.11 0.14 -0.01 22 1 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.21 -0.63 0.64 23 1 0.01 0.01 0.01 0.00 0.00 0.00 -0.13 0.07 0.02 52 53 54 A A A Frequencies -- 2968.6055 3021.8978 3033.0043 Red. masses -- 1.0583 1.0577 1.0346 Frc consts -- 5.4950 5.6906 5.6077 IR Inten -- 74.6278 25.6250 22.1939 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 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 6 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 7 8 -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 -0.07 0.00 -0.00 0.00 0.00 9 6 -0.00 0.00 0.00 0.00 0.01 -0.00 0.04 -0.03 -0.01 10 1 0.00 0.00 0.00 -0.06 -0.04 -0.01 -0.51 -0.32 -0.05 11 1 0.00 -0.00 0.00 0.00 -0.05 0.04 -0.02 0.43 -0.36 12 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 0.05 0.20 0.53 13 1 -0.00 0.01 -0.01 -0.04 0.63 -0.54 0.00 0.00 -0.00 14 1 0.00 0.00 0.01 0.03 0.18 0.52 0.00 -0.00 -0.00 15 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.03 0.04 -0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 17 1 0.11 0.15 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 18 1 -0.00 -0.06 -0.16 0.00 0.00 0.00 -0.00 0.00 0.00 19 1 0.31 -0.61 0.61 -0.00 0.01 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.01 -0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 0.02 0.03 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 0.06 -0.19 0.21 -0.00 0.01 -0.01 0.00 -0.00 0.00 23 1 -0.04 0.02 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 55 56 57 A A A Frequencies -- 3060.4698 3072.6076 3075.9268 Red. masses -- 1.1054 1.0805 1.0788 Frc consts -- 6.1002 6.0103 6.0140 IR Inten -- 9.2061 14.2425 51.0164 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 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 7 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 6 -0.01 0.01 -0.09 0.00 -0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.00 0.03 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 -0.03 -0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 11 1 -0.00 0.15 -0.13 0.00 -0.00 0.00 -0.00 -0.00 0.00 12 1 -0.02 -0.08 -0.21 0.00 0.00 0.00 0.00 0.00 0.01 13 1 0.03 -0.39 0.32 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 1 0.04 0.29 0.75 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 15 7 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.04 -0.06 0.04 -0.02 -0.02 0.01 17 1 0.01 0.01 -0.00 0.51 0.68 -0.01 0.21 0.27 -0.00 18 1 -0.00 -0.00 -0.01 -0.01 -0.14 -0.27 -0.00 -0.06 -0.12 19 1 -0.00 0.00 -0.00 -0.08 0.13 -0.14 -0.03 0.04 -0.04 20 6 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.03 -0.07 0.00 21 1 0.00 0.00 0.00 -0.24 -0.25 -0.01 0.60 0.63 0.02 22 1 0.00 -0.00 0.00 0.02 -0.06 0.06 -0.05 0.11 -0.12 23 1 0.00 -0.00 -0.00 0.09 -0.03 -0.02 -0.23 0.08 0.05 58 59 60 A A A Frequencies -- 3096.8121 3103.9264 3134.4946 Red. masses -- 1.1009 1.1040 1.0984 Frc consts -- 6.2207 6.2670 6.3582 IR Inten -- 26.5535 32.5789 9.1032 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 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 4 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 6 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.00 -0.01 -0.00 -0.00 0.01 -0.03 -0.00 -0.00 -0.00 9 6 -0.06 -0.07 -0.02 -0.01 0.02 -0.09 -0.00 -0.00 -0.00 10 1 0.67 0.41 0.06 -0.01 -0.00 -0.02 0.00 0.00 0.00 11 1 -0.03 0.31 -0.28 0.03 -0.53 0.43 0.00 -0.00 0.00 12 1 0.02 0.14 0.40 0.05 0.25 0.61 0.00 0.00 0.00 13 1 -0.00 0.04 -0.04 0.01 -0.15 0.12 0.00 -0.00 0.00 14 1 0.00 0.03 0.09 0.01 0.08 0.22 0.00 0.00 0.00 15 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.07 17 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.21 0.28 -0.02 18 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.02 0.39 0.84 19 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.07 0.05 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 21 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 22 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 23 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 0.00 0.00 61 62 63 A A A Frequencies -- 3152.3516 3456.9284 3758.4343 Red. masses -- 1.0962 1.1626 1.0643 Frc consts -- 6.4183 8.1859 8.8576 IR Inten -- 8.7343 63.1156 37.1453 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 -0.01 0.03 -0.02 -0.00 -0.00 0.00 3 6 0.00 -0.00 0.00 0.02 -0.09 0.06 -0.00 0.00 -0.00 4 1 -0.00 0.00 0.00 -0.18 0.83 -0.52 0.00 -0.00 0.00 5 8 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.05 0.03 6 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.87 -0.48 7 8 -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 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 12 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 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 6 -0.09 0.02 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.18 0.21 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 0.00 -0.06 0.06 0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 1 0.86 -0.37 -0.18 -0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 7 and mass 14.00307 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 143.09463 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 978.510710 1888.919589 2109.678282 X 0.999974 0.006876 0.001931 Y -0.006908 0.999821 0.017607 Z -0.001809 -0.017620 0.999843 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.08852 0.04585 0.04106 Rotational constants (GHZ): 1.84438 0.95544 0.85546 Zero-point vibrational energy 509205.3 (Joules/Mol) 121.70298 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.43 124.21 155.22 189.83 204.03 (Kelvin) 273.06 302.78 320.73 361.30 446.41 477.07 512.14 555.70 592.02 661.37 712.50 729.12 870.96 909.47 964.56 976.41 1069.64 1187.08 1277.65 1357.87 1456.52 1506.24 1526.19 1545.89 1581.99 1617.82 1647.61 1702.28 1706.70 1789.39 1865.95 1873.14 1965.69 2017.91 2047.35 2071.80 2111.73 2137.00 2139.91 2159.26 2161.18 2163.96 2188.15 2200.86 3167.08 4256.79 4271.16 4347.84 4363.82 4403.33 4420.80 4425.57 4455.62 4465.86 4509.84 4535.53 4973.75 5407.55 Zero-point correction= 0.193946 (Hartree/Particle) Thermal correction to Energy= 0.206184 Thermal correction to Enthalpy= 0.207128 Thermal correction to Gibbs Free Energy= 0.156293 Sum of electronic and zero-point Energies= -479.637609 Sum of electronic and thermal Energies= -479.625371 Sum of electronic and thermal Enthalpies= -479.624427 Sum of electronic and thermal Free Energies= -479.675262 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 129.383 44.612 106.993 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.786 Rotational 0.889 2.981 29.746 Vibrational 127.605 38.651 36.461 Vibration 1 0.595 1.979 4.975 Vibration 2 0.601 1.959 3.742 Vibration 3 0.606 1.943 3.307 Vibration 4 0.612 1.921 2.918 Vibration 5 0.615 1.911 2.779 Vibration 6 0.633 1.854 2.230 Vibration 7 0.643 1.825 2.040 Vibration 8 0.649 1.806 1.935 Vibration 9 0.663 1.761 1.723 Vibration 10 0.699 1.654 1.361 Vibration 11 0.714 1.612 1.252 Vibration 12 0.731 1.563 1.140 Vibration 13 0.755 1.500 1.015 Vibration 14 0.775 1.445 0.921 Vibration 15 0.818 1.339 0.767 Vibration 16 0.851 1.261 0.670 Vibration 17 0.862 1.235 0.641 Vibration 18 0.964 1.020 0.441 Q Log10(Q) Ln(Q) Total Bot 0.128962D-71 -71.889537 -165.531776 Total V=0 0.208629D+18 17.319375 39.879334 Vib (Bot) 0.271163D-85 -85.566769 -197.024766 Vib (Bot) 1 0.447867D+01 0.651149 1.499327 Vib (Bot) 2 0.238306D+01 0.377134 0.868383 Vib (Bot) 3 0.189926D+01 0.278585 0.641465 Vib (Bot) 4 0.154436D+01 0.188748 0.434609 Vib (Bot) 5 0.143316D+01 0.156296 0.359884 Vib (Bot) 6 0.105463D+01 0.023099 0.053188 Vib (Bot) 7 0.943630D+00 -0.025198 -0.058021 Vib (Bot) 8 0.886237D+00 -0.052450 -0.120771 Vib (Bot) 9 0.776802D+00 -0.109690 -0.252569 Vib (Bot) 10 0.609343D+00 -0.215138 -0.495373 Vib (Bot) 11 0.562949D+00 -0.249531 -0.574567 Vib (Bot) 12 0.516307D+00 -0.287092 -0.661055 Vib (Bot) 13 0.466083D+00 -0.331537 -0.763391 Vib (Bot) 14 0.429495D+00 -0.367042 -0.845145 Vib (Bot) 15 0.370117D+00 -0.431661 -0.993937 Vib (Bot) 16 0.333293D+00 -0.477174 -1.098733 Vib (Bot) 17 0.322367D+00 -0.491650 -1.132065 Vib (Bot) 18 0.245312D+00 -0.610282 -1.405226 Vib (V=0) 0.438675D+04 3.642143 8.386344 Vib (V=0) 1 0.500650D+01 0.699534 1.610736 Vib (V=0) 2 0.293494D+01 0.467600 1.076688 Vib (V=0) 3 0.246397D+01 0.391636 0.901775 Vib (V=0) 4 0.212328D+01 0.327008 0.752963 Vib (V=0) 5 0.201788D+01 0.304895 0.702047 Vib (V=0) 6 0.166715D+01 0.221975 0.511116 Vib (V=0) 7 0.156791D+01 0.195322 0.449745 Vib (V=0) 8 0.151755D+01 0.181144 0.417100 Vib (V=0) 9 0.142381D+01 0.153452 0.353335 Vib (V=0) 10 0.128823D+01 0.109992 0.253266 Vib (V=0) 11 0.125294D+01 0.097929 0.225489 Vib (V=0) 12 0.121873D+01 0.085907 0.197809 Vib (V=0) 13 0.118354D+01 0.073185 0.168514 Vib (V=0) 14 0.115914D+01 0.064136 0.147679 Vib (V=0) 15 0.112208D+01 0.050025 0.115186 Vib (V=0) 16 0.110090D+01 0.041749 0.096131 Vib (V=0) 17 0.109491D+01 0.039379 0.090674 Vib (V=0) 18 0.105694D+01 0.024049 0.055374 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.672804D+08 7.827889 18.024380 Rotational 0.706876D+06 5.849343 13.468611 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047785 0.000030414 -0.000025180 2 6 -0.000003381 -0.000025071 0.000001653 3 6 0.000002302 0.000000596 0.000002473 4 1 -0.000000538 -0.000001411 -0.000000372 5 8 -0.000007998 -0.000012607 0.000027687 6 1 -0.000000304 0.000010712 -0.000003746 7 8 -0.000014883 0.000002753 0.000001889 8 6 0.000002979 0.000006629 0.000003134 9 6 0.000002260 0.000000996 -0.000001254 10 1 0.000000842 -0.000001415 0.000000855 11 1 -0.000002692 0.000000534 -0.000000182 12 1 0.000001766 -0.000000249 -0.000000137 13 1 -0.000000680 -0.000002878 -0.000003517 14 1 0.000001201 -0.000002825 -0.000000458 15 7 -0.000027114 -0.000016385 0.000004080 16 6 0.000000110 0.000008165 -0.000003640 17 1 -0.000000623 -0.000000955 0.000000659 18 1 0.000002522 -0.000001421 -0.000001018 19 1 -0.000000707 -0.000001063 -0.000002359 20 6 0.000001280 0.000005976 -0.000004396 21 1 0.000001024 -0.000004002 0.000000533 22 1 -0.000004890 0.000000309 0.000001019 23 1 -0.000000261 0.000003196 0.000002277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047785 RMS 0.000010214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026011 RMS 0.000005551 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 --- 0.00202 0.00272 0.00294 0.00363 0.00469 Eigenvalues --- 0.01115 0.01199 0.02029 0.03224 0.03998 Eigenvalues --- 0.04361 0.04489 0.04797 0.06133 0.06195 Eigenvalues --- 0.06223 0.06246 0.06260 0.06703 0.08006 Eigenvalues --- 0.09236 0.10034 0.10969 0.11998 0.12287 Eigenvalues --- 0.12342 0.12369 0.13280 0.13523 0.16161 Eigenvalues --- 0.16456 0.16477 0.16623 0.17231 0.17380 Eigenvalues --- 0.19953 0.20883 0.22445 0.23699 0.24029 Eigenvalues --- 0.27424 0.27589 0.29988 0.30817 0.31047 Eigenvalues --- 0.31645 0.32448 0.33276 0.33393 0.33458 Eigenvalues --- 0.33463 0.33844 0.34240 0.34461 0.35284 Eigenvalues --- 0.35833 0.35967 0.37564 0.39599 0.40785 Eigenvalues --- 0.45207 0.51176 1.08797 Angle between quadratic step and forces= 74.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051953 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80994 -0.00002 0.00000 -0.00012 -0.00012 2.80982 R2 2.66204 0.00002 0.00000 0.00008 0.00008 2.66212 R3 2.65648 -0.00001 0.00000 -0.00008 -0.00008 2.65641 R4 2.75426 0.00003 0.00000 0.00015 0.00015 2.75441 R5 2.26492 -0.00000 0.00000 -0.00000 -0.00000 2.26491 R6 2.00954 -0.00000 0.00000 -0.00000 -0.00000 2.00954 R7 1.83114 -0.00001 0.00000 -0.00002 -0.00002 1.83112 R8 2.71359 0.00001 0.00000 0.00004 0.00004 2.71363 R9 2.86316 0.00000 0.00000 0.00000 0.00000 2.86316 R10 2.06779 0.00000 0.00000 -0.00000 -0.00000 2.06779 R11 2.06530 -0.00000 0.00000 -0.00001 -0.00001 2.06530 R12 2.06458 0.00000 0.00000 0.00000 0.00000 2.06458 R13 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R14 2.06300 0.00000 0.00000 -0.00000 -0.00000 2.06300 R15 2.76752 -0.00000 0.00000 -0.00001 -0.00001 2.76751 R16 2.76590 -0.00000 0.00000 -0.00000 -0.00000 2.76589 R17 2.06181 0.00000 0.00000 0.00001 0.00001 2.06182 R18 2.05511 -0.00000 0.00000 -0.00001 -0.00001 2.05511 R19 2.07826 0.00000 0.00000 0.00000 0.00000 2.07826 R20 2.06184 0.00000 0.00000 0.00002 0.00002 2.06186 R21 2.07993 0.00000 0.00000 0.00000 0.00000 2.07993 R22 2.05159 -0.00000 0.00000 -0.00001 -0.00001 2.05158 A1 1.85869 0.00001 0.00000 0.00006 0.00006 1.85876 A2 1.94409 -0.00000 0.00000 0.00007 0.00007 1.94415 A3 1.97485 -0.00001 0.00000 -0.00009 -0.00009 1.97476 A4 1.94146 0.00000 0.00000 0.00001 0.00001 1.94146 A5 1.90437 -0.00001 0.00000 -0.00008 -0.00008 1.90429 A6 1.84169 0.00001 0.00000 0.00003 0.00003 1.84172 A7 1.83339 0.00000 0.00000 -0.00001 -0.00001 1.83339 A8 2.02907 -0.00000 0.00000 -0.00001 -0.00001 2.02906 A9 1.87750 0.00000 0.00000 0.00001 0.00001 1.87751 A10 1.90948 -0.00000 0.00000 -0.00003 -0.00003 1.90945 A11 1.90993 -0.00000 0.00000 -0.00002 -0.00002 1.90992 A12 1.93677 -0.00000 0.00000 0.00001 0.00001 1.93677 A13 1.94095 -0.00000 0.00000 -0.00002 -0.00002 1.94092 A14 1.88907 0.00000 0.00000 0.00005 0.00005 1.88912 A15 1.91689 0.00000 0.00000 0.00001 0.00001 1.91690 A16 1.93655 -0.00000 0.00000 -0.00004 -0.00004 1.93650 A17 1.93596 0.00000 0.00000 0.00004 0.00004 1.93600 A18 1.89156 0.00000 0.00000 0.00000 0.00000 1.89156 A19 1.89016 -0.00000 0.00000 -0.00000 -0.00000 1.89016 A20 1.89147 0.00000 0.00000 -0.00000 -0.00000 1.89147 A21 1.98032 0.00000 0.00000 -0.00000 -0.00000 1.98032 A22 2.00589 -0.00000 0.00000 -0.00003 -0.00003 2.00587 A23 1.93656 -0.00000 0.00000 -0.00007 -0.00007 1.93649 A24 1.89095 -0.00000 0.00000 -0.00001 -0.00001 1.89094 A25 1.92515 -0.00000 0.00000 -0.00000 -0.00000 1.92515 A26 1.96480 0.00000 0.00000 -0.00001 -0.00001 1.96478 A27 1.89550 0.00000 0.00000 0.00000 0.00000 1.89550 A28 1.89182 -0.00000 0.00000 -0.00002 -0.00002 1.89180 A29 1.89426 0.00000 0.00000 0.00004 0.00004 1.89430 A30 1.88558 0.00000 0.00000 0.00003 0.00003 1.88561 A31 1.96261 -0.00000 0.00000 -0.00003 -0.00003 1.96258 A32 1.92477 -0.00000 0.00000 -0.00003 -0.00003 1.92473 A33 1.88793 0.00000 0.00000 0.00001 0.00001 1.88794 A34 1.89705 0.00000 0.00000 -0.00001 -0.00001 1.89704 A35 1.90446 0.00000 0.00000 0.00004 0.00004 1.90449 A36 3.18466 0.00000 0.00000 -0.00000 -0.00000 3.18466 A37 3.15832 -0.00000 0.00000 -0.00005 -0.00005 3.15827 A38 3.05692 0.00000 0.00000 0.00001 0.00001 3.05693 A39 3.11904 0.00000 0.00000 0.00005 0.00005 3.11908 D1 3.00480 -0.00001 0.00000 0.00003 0.00003 3.00483 D2 -1.15708 0.00000 0.00000 0.00015 0.00015 -1.15692 D3 0.86766 0.00001 0.00000 0.00014 0.00014 0.86780 D4 0.96715 0.00001 0.00000 -0.00018 -0.00018 0.96698 D5 -1.10356 -0.00001 0.00000 -0.00031 -0.00031 -1.10387 D6 3.11670 -0.00000 0.00000 -0.00023 -0.00023 3.11647 D7 -1.00605 0.00000 0.00000 -0.00010 -0.00010 -1.00615 D8 1.24852 -0.00000 0.00000 -0.00023 -0.00023 1.24828 D9 1.05969 -0.00000 0.00000 -0.00013 -0.00013 1.05956 D10 -2.96893 -0.00000 0.00000 -0.00026 -0.00026 -2.96920 D11 -3.13589 0.00000 0.00000 -0.00015 -0.00015 -3.13604 D12 -0.88133 -0.00000 0.00000 -0.00028 -0.00028 -0.88161 D13 3.02238 -0.00000 0.00000 -0.00032 -0.00032 3.02206 D14 -1.15536 -0.00000 0.00000 -0.00033 -0.00033 -1.15569 D15 0.91162 0.00000 0.00000 -0.00029 -0.00029 0.91133 D16 3.13248 0.00000 0.00000 0.00029 0.00029 3.13277 D17 -1.05976 0.00000 0.00000 0.00027 0.00027 -1.05949 D18 1.04364 0.00000 0.00000 0.00027 0.00027 1.04391 D19 1.04432 0.00000 0.00000 0.00032 0.00032 1.04463 D20 3.13526 0.00000 0.00000 0.00030 0.00030 3.13556 D21 -1.04452 0.00000 0.00000 0.00029 0.00029 -1.04423 D22 -1.05954 0.00000 0.00000 0.00026 0.00026 -1.05928 D23 1.03140 0.00000 0.00000 0.00024 0.00024 1.03165 D24 3.13481 -0.00000 0.00000 0.00024 0.00024 3.13504 D25 -2.88765 -0.00000 0.00000 0.00004 0.00004 -2.88761 D26 -0.81502 -0.00000 0.00000 0.00004 0.00004 -0.81498 D27 1.30361 0.00000 0.00000 0.00008 0.00008 1.30370 D28 1.10620 0.00000 0.00000 0.00015 0.00015 1.10635 D29 -3.10435 0.00000 0.00000 0.00014 0.00014 -3.10421 D30 -0.98572 0.00000 0.00000 0.00019 0.00019 -0.98554 D31 3.02167 -0.00000 0.00000 -0.00109 -0.00109 3.02057 D32 -1.17934 -0.00000 0.00000 -0.00108 -0.00108 -1.18042 D33 0.95060 -0.00000 0.00000 -0.00108 -0.00108 0.94952 D34 -0.98550 -0.00000 0.00000 -0.00119 -0.00119 -0.98669 D35 1.09668 -0.00000 0.00000 -0.00117 -0.00117 1.09550 D36 -3.05657 -0.00000 0.00000 -0.00117 -0.00117 -3.05774 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002645 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-2.262142D-08 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4869 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4087 -DE/DX = 0.0 ! ! R3 R(1,7) 1.4057 -DE/DX = 0.0 ! ! R4 R(1,15) 1.4576 -DE/DX = 0.0 ! ! R5 R(2,3) 1.1985 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0634 -DE/DX = 0.0 ! ! R7 R(5,6) 0.969 -DE/DX = 0.0 ! ! R8 R(7,8) 1.436 -DE/DX = 0.0 ! ! R9 R(8,9) 1.5151 -DE/DX = 0.0 ! ! R10 R(8,13) 1.0942 -DE/DX = 0.0 ! ! R11 R(8,14) 1.0929 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0925 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0916 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0917 -DE/DX = 0.0 ! ! R15 R(15,16) 1.4645 -DE/DX = 0.0 ! ! R16 R(15,20) 1.4636 -DE/DX = 0.0 ! ! R17 R(16,17) 1.0911 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0875 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0998 -DE/DX = 0.0 ! ! R20 R(20,21) 1.0911 -DE/DX = 0.0 ! ! R21 R(20,22) 1.1007 -DE/DX = 0.0 ! ! R22 R(20,23) 1.0856 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4988 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.3918 -DE/DX = 0.0 ! ! A3 A(2,1,15) 113.1453 -DE/DX = 0.0 ! ! A4 A(5,1,7) 111.2376 -DE/DX = 0.0 ! ! A5 A(5,1,15) 109.1076 -DE/DX = 0.0 ! ! A6 A(7,1,15) 105.5228 -DE/DX = 0.0 ! ! A7 A(1,5,6) 105.0454 -DE/DX = 0.0 ! ! A8 A(1,7,8) 116.2564 -DE/DX = 0.0 ! ! A9 A(7,8,9) 107.5732 -DE/DX = 0.0 ! ! A10 A(7,8,13) 109.4036 -DE/DX = 0.0 ! ! A11 A(7,8,14) 109.4301 -DE/DX = 0.0 ! ! A12 A(9,8,13) 110.9688 -DE/DX = 0.0 ! ! A13 A(9,8,14) 111.2067 -DE/DX = 0.0 ! ! A14 A(13,8,14) 108.2388 -DE/DX = 0.0 ! ! A15 A(8,9,10) 109.8301 -DE/DX = 0.0 ! ! A16 A(8,9,11) 110.9535 -DE/DX = 0.0 ! ! A17 A(8,9,12) 110.9246 -DE/DX = 0.0 ! ! A18 A(10,9,11) 108.3785 -DE/DX = 0.0 ! ! A19 A(10,9,12) 108.2981 -DE/DX = 0.0 ! ! A20 A(11,9,12) 108.3735 -DE/DX = 0.0 ! ! A21 A(1,15,16) 113.4638 -DE/DX = 0.0 ! ! A22 A(1,15,20) 114.9277 -DE/DX = 0.0 ! ! A23 A(16,15,20) 110.9525 -DE/DX = 0.0 ! ! A24 A(15,16,17) 108.3427 -DE/DX = 0.0 ! ! A25 A(15,16,18) 110.3031 -DE/DX = 0.0 ! ! A26 A(15,16,19) 112.5737 -DE/DX = 0.0 ! ! A27 A(17,16,18) 108.6042 -DE/DX = 0.0 ! ! A28 A(17,16,19) 108.3923 -DE/DX = 0.0 ! ! A29 A(18,16,19) 108.5353 -DE/DX = 0.0 ! ! A30 A(15,20,21) 108.0373 -DE/DX = 0.0 ! ! A31 A(15,20,22) 112.4477 -DE/DX = 0.0 ! ! A32 A(15,20,23) 110.279 -DE/DX = 0.0 ! ! A33 A(21,20,22) 108.1709 -DE/DX = 0.0 ! ! A34 A(21,20,23) 108.6925 -DE/DX = 0.0 ! ! A35 A(22,20,23) 109.1193 -DE/DX = 0.0 ! ! A36 L(1,2,3,13,-1) 182.4674 -DE/DX = 0.0 ! ! A37 L(2,3,4,19,-1) 180.9554 -DE/DX = 0.0 ! ! A38 L(1,2,3,13,-2) 175.1495 -DE/DX = 0.0 ! ! A39 L(2,3,4,19,-2) 178.7104 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) 172.1639 -DE/DX = 0.0 ! ! D2 D(7,1,5,6) -66.2867 -DE/DX = 0.0 ! ! D3 D(15,1,5,6) 49.7213 -DE/DX = 0.0 ! ! D4 D(2,1,7,8) 55.4037 -DE/DX = 0.0 ! ! D5 D(5,1,7,8) -63.2472 -DE/DX = 0.0 ! ! D6 D(15,1,7,8) 178.5605 -DE/DX = 0.0 ! ! D7 D(2,1,15,16) -57.648 -DE/DX = 0.0 ! ! D8 D(2,1,15,20) 71.5214 -DE/DX = 0.0 ! ! D9 D(5,1,15,16) 60.7082 -DE/DX = 0.0 ! ! D10 D(5,1,15,20) -170.1224 -DE/DX = 0.0 ! ! D11 D(7,1,15,16) -179.6818 -DE/DX = 0.0 ! ! D12 D(7,1,15,20) -50.5124 -DE/DX = 0.0 ! ! D13 D(1,7,8,9) 173.151 -DE/DX = 0.0 ! ! D14 D(1,7,8,13) -66.2162 -DE/DX = 0.0 ! ! D15 D(1,7,8,14) 52.2156 -DE/DX = 0.0 ! ! D16 D(7,8,9,10) 179.4947 -DE/DX = 0.0 ! ! D17 D(7,8,9,11) -60.7041 -DE/DX = 0.0 ! ! D18 D(7,8,9,12) 59.8118 -DE/DX = 0.0 ! ! D19 D(13,8,9,10) 59.8531 -DE/DX = 0.0 ! ! D20 D(13,8,9,11) 179.6544 -DE/DX = 0.0 ! ! D21 D(13,8,9,12) -59.8297 -DE/DX = 0.0 ! ! D22 D(14,8,9,10) -60.6923 -DE/DX = 0.0 ! ! D23 D(14,8,9,11) 59.1089 -DE/DX = 0.0 ! ! D24 D(14,8,9,12) 179.6248 -DE/DX = 0.0 ! ! D25 D(1,15,16,17) -165.4477 -DE/DX = 0.0 ! ! D26 D(1,15,16,18) -46.6948 -DE/DX = 0.0 ! ! D27 D(1,15,16,19) 74.6963 -DE/DX = 0.0 ! ! D28 D(20,15,16,17) 63.389 -DE/DX = 0.0 ! ! D29 D(20,15,16,18) -177.858 -DE/DX = 0.0 ! ! D30 D(20,15,16,19) -56.467 -DE/DX = 0.0 ! ! D31 D(1,15,20,21) 173.0661 -DE/DX = 0.0 ! ! D32 D(1,15,20,22) -67.633 -DE/DX = 0.0 ! ! D33 D(1,15,20,23) 54.4037 -DE/DX = 0.0 ! ! D34 D(16,15,20,21) -56.5331 -DE/DX = 0.0 ! ! D35 D(16,15,20,22) 62.7678 -DE/DX = 0.0 ! ! D36 D(16,15,20,23) -175.1955 -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 0.268751D+00 0.683096D+00 0.227856D+01 x 0.585928D-02 0.148928D-01 0.496770D-01 y -0.473647D-01 -0.120389D+00 -0.401575D+00 z -0.264479D+00 -0.672238D+00 -0.224235D+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 0.101755D+03 0.150786D+02 0.167772D+02 aniso 0.194888D+02 0.288794D+01 0.321326D+01 xx 0.109209D+03 0.161831D+02 0.180061D+02 yx -0.153978D+01 -0.228172D+00 -0.253875D+00 yy 0.104216D+03 0.154432D+02 0.171829D+02 zx 0.145996D+01 0.216343D+00 0.240715D+00 zy -0.649221D+01 -0.962046D+00 -0.107042D+01 zz 0.918408D+02 0.136094D+02 0.151425D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 6 -0.42731586 -2.62937852 0.89416656 6 -0.89560061 -4.66691543 1.76537450 1 -1.28476408 -6.49647836 2.49989154 8 0.08598011 -0.11024931 -2.65836742 1 0.12409698 1.63679570 -3.20559291 8 2.24753801 1.00822190 0.99446766 6 4.50896255 -0.42086507 0.53922530 6 6.72030002 1.13921468 1.47401159 1 8.48238673 0.10539993 1.17608576 1 6.83889576 2.93217897 0.46086892 1 6.53830558 1.54178671 3.48914806 1 4.39692522 -2.22344484 1.54616347 1 4.67573140 -0.81815804 -1.48063367 7 -1.99144437 1.74146248 0.76641203 6 -4.50952119 0.98485312 -0.09730069 1 -5.77990760 2.59457514 0.11714873 1 -4.45304790 0.45403619 -2.08187561 1 -5.28083254 -0.60879284 0.99105514 6 -2.01706447 2.37071490 3.45965664 1 -3.42368930 3.84870507 3.75653569 1 -2.52512965 0.74308146 4.65078283 1 -0.18280951 3.08231636 4.04116053 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.268751D+00 0.683096D+00 0.227856D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.268751D+00 0.683096D+00 0.227856D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.101755D+03 0.150786D+02 0.167772D+02 aniso 0.194888D+02 0.288794D+01 0.321326D+01 xx 0.109258D+03 0.161903D+02 0.180141D+02 yx 0.185239D+01 0.274496D+00 0.305418D+00 yy 0.106077D+03 0.157190D+02 0.174898D+02 zx -0.752816D+00 -0.111556D+00 -0.124123D+00 zy -0.390030D+01 -0.577965D+00 -0.643073D+00 zz 0.899306D+02 0.133263D+02 0.148276D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C7H13N1O2\ESSELMAN\30-M ay-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C7H13O2N 1,2-addition product conformer 3 (THF, 298)\\ 0,1\C,0.,0.,0.\C,-0.213061,1.285795,-0.715804\C,-0.448668,2.265403,-1. 364928\H,-0.644206,3.149508,-1.922559\O,0.014931,0.305442,1.375098\H,0 .026993,-0.553507,1.823448\O,1.199501,-0.615619,-0.397926\C,2.392121,0 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The lyf so short, the craft so long to lerne. -- Chaucer Job cpu time: 0 days 1 hours 17 minutes 34.4 seconds. Elapsed time: 0 days 0 hours 4 minutes 52.7 seconds. File lengths (MBytes): RWF= 236 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Sat May 30 13:03:47 2026.